@MOLECULE ZINC00000099 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1429 1.5248 0.1032 C.3 1 <0> -0.1528 2 C2 0.1866 -0.0046 0.1022 C.3 1 <0> 0.0535 3 O1 0.6844 -0.4661 -1.1552 O.3 1 <0> -0.3165 4 C3 0.7869 -1.8116 -1.3223 C.ar 1 <0> 0.1170 5 C4 0.4103 -2.6681 -0.2981 C.ar 1 <0> -0.1888 6 C5 0.5142 -4.0347 -0.4671 C.ar 1 <0> -0.0786 7 C6 0.9958 -4.5514 -1.6625 C.ar 1 <0> 0.1061 8 C7 1.3725 -3.6936 -2.6872 C.ar 1 <0> -0.1052 9 C8 1.2628 -2.3274 -2.5189 C.ar 1 <0> -0.1334 10 N1 1.1019 -5.9379 -1.8344 N.am 1 <0> -0.6762 11 C9 0.2082 -6.7598 -1.2494 C.2 1 <0> 0.5099 12 O2 -0.7420 -6.2974 -0.6541 O.2 1 <0> -0.5029 13 C10 0.3896 -8.2534 -1.3349 C.3 1 <0> -0.1753 14 C11 -0.7537 -8.9493 -0.5936 C.3 1 <0> 0.1175 15 H1 -1.7080 -8.6039 -0.9913 H 1 <0> 0.1058 16 C12 -0.6391 -10.4629 -0.7852 C.3 1 <0> -0.1872 17 O3 -0.6774 -8.6383 0.7991 O.3 1 <0> -0.5483 18 H2 1.1473 1.9171 -0.0561 H 1 <0> 0.0665 19 H3 -0.5130 1.8700 -0.6960 H 1 <0> 0.0666 20 H4 -0.2368 1.8768 1.0623 H 1 <0> 0.0791 21 H5 0.8425 -0.3498 0.9015 H 1 <0> 0.0622 22 H6 -0.8178 -0.3969 0.2616 H 1 <0> 0.0626 23 H7 0.0361 -2.2660 0.6318 H 1 <0> 0.1311 24 H8 0.2214 -4.7013 0.3305 H 1 <0> 0.1378 25 H9 1.7475 -4.0949 -3.6171 H 1 <0> 0.1325 26 H10 1.5516 -1.6602 -3.3175 H 1 <0> 0.1352 27 H11 1.8185 -6.3061 -2.3745 H 1 <0> 0.4094 28 H12 0.3848 -8.5607 -2.3807 H 1 <0> 0.1056 29 H13 1.3401 -8.5307 -0.8791 H 1 <0> 0.1004 30 H14 0.3152 -10.8083 -0.3875 H 1 <0> 0.0599 31 H15 -1.4536 -10.9587 -0.2571 H 1 <0> 0.0697 32 H16 -0.6973 -10.7001 -1.8475 H 1 <0> 0.0679 33 H17 0.1472 -8.9176 1.2198 H 1 <0> 0.3691 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 23 1 13 6 7 ar 14 6 24 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 25 1 19 9 26 1 20 10 11 am 21 10 27 1 22 11 12 2 23 11 13 1 24 13 14 1 25 13 28 1 26 13 29 1 27 14 15 1 28 14 16 1 29 14 17 1 30 16 30 1 31 16 31 1 32 16 32 1 33 17 33 1 @MOLECULE ZINC00000211 47 47 0 0 0 SMALL USER_CHARGES N-[3-acetyl-4-(2-hydroxy-3-isopropylamino-propoxy)-phenyl]acetamide @ATOM 1 C1 -0.1742 1.0480 4.8435 C.3 1 <0> -0.1862 2 C2 -0.5984 1.9443 3.6784 C.3 1 <0> 0.0274 3 C3 -0.1834 3.3882 3.9684 C.3 1 <0> -0.1848 4 C4 -0.7211 1.8797 1.2611 C.3 1 <0> -0.0380 5 C5 -0.0115 1.3854 -0.0011 C.3 1 <0> 0.0872 6 H1 1.0137 1.7556 -0.0101 H 1 <0> 0.1351 7 C6 -0.7509 1.9016 -1.2371 C.3 1 <0> 0.0226 8 O1 -0.0244 1.5387 -2.4129 O.3 1 <0> -0.2704 9 C7 -0.5482 1.9233 -3.6038 C.ar 1 <0> 0.1608 10 C8 -1.7374 2.6358 -3.6430 C.ar 1 <0> -0.2043 11 C9 -2.2715 3.0283 -4.8531 C.ar 1 <0> -0.0703 12 C10 -1.6234 2.7137 -6.0440 C.ar 1 <0> 0.1030 13 C11 -0.4369 2.0040 -6.0236 C.ar 1 <0> -0.0374 14 C12 0.1151 1.6062 -4.8001 C.ar 1 <0> -0.1790 15 C13 1.3771 0.8572 -4.7683 C.2 1 <0> 0.3963 16 O2 1.8499 0.5103 -3.7065 O.2 1 <0> -0.4419 17 C14 2.0854 0.5192 -6.0548 C.3 1 <0> -0.1923 18 N1 -2.1752 3.1171 -7.2673 N.am 1 <0> -0.6751 19 C15 -1.3679 3.4799 -8.2838 C.2 1 <0> 0.5130 20 O3 -0.1648 3.3780 -8.1687 O.2 1 <0> -0.5261 21 C16 -1.9601 4.0121 -9.5633 C.3 1 <0> -0.1714 22 O4 -0.0022 -0.0435 -0.0138 O.3 1 <0> -0.5385 23 H2 0.9079 1.0977 4.9649 H 1 <0> 0.0833 24 H3 -0.6585 1.3884 5.7588 H 1 <0> 0.1076 25 H4 -0.4698 0.0194 4.6369 H 1 <0> 0.0828 26 H5 -1.6804 1.8946 3.5570 H 1 <0> 0.1378 27 H6 0.8986 3.4378 4.0898 H 1 <0> 0.0837 28 H7 -0.4856 4.0267 3.1383 H 1 <0> 0.0793 29 H8 -0.6677 3.7285 4.8836 H 1 <0> 0.1074 30 H9 -0.8069 2.9658 1.2280 H 1 <0> 0.1436 31 H10 -1.7162 1.4380 1.3150 H 1 <0> 0.1384 32 H11 -1.7471 1.4608 -1.2750 H 1 <0> 0.0777 33 H12 -0.8357 2.9869 -1.1829 H 1 <0> 0.0817 34 H13 -2.2467 2.8844 -2.7236 H 1 <0> 0.1355 35 H14 -3.1978 3.5833 -4.8764 H 1 <0> 0.1379 36 H15 0.0647 1.7607 -6.9486 H 1 <0> 0.1610 37 H16 2.7216 1.2546 -6.2882 H 1 <0> 0.0897 38 H17 2.6368 -0.4129 -5.9319 H 1 <0> 0.0908 39 H18 1.3527 0.4054 -6.8538 H 1 <0> 0.0855 40 H19 -3.1382 3.1352 -7.3826 H 1 <0> 0.4153 41 H20 -3.0468 4.0305 -9.4806 H 1 <0> 0.0805 42 H21 -1.5921 5.0225 -9.7413 H 1 <0> 0.1029 43 H22 -1.6698 3.3681 -10.3934 H 1 <0> 0.1030 44 H23 -0.8829 -0.4426 -0.0067 H 1 <0> 0.3880 45 N2 0.0635 1.4801 2.4446 N.4 1 <0> -0.5139 46 H24 0.1440 0.4568 2.4678 H 1 <0> 0.4375 47 H25 1.0005 1.8959 2.3859 H 1 <0> 0.4333 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 45 1 8 3 27 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 4 45 1 15 5 6 1 16 5 7 1 17 5 22 1 18 7 8 1 19 7 32 1 20 7 33 1 21 8 9 1 22 9 14 ar 23 9 10 ar 24 10 11 ar 25 10 34 1 26 11 12 ar 27 11 35 1 28 12 13 ar 29 12 18 1 30 13 14 ar 31 13 36 1 32 14 15 1 33 15 16 2 34 15 17 1 35 17 37 1 36 17 38 1 37 17 39 1 38 18 19 am 39 18 40 1 40 19 20 2 41 19 21 1 42 21 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 45 46 1 47 45 47 1 @MOLECULE ZINC00000417 30 30 0 0 0 SMALL USER_CHARGES (2R)-N-(4-ethoxyphenyl)-2-hydroxy-propanamide @ATOM 1 C1 4.2933 -2.7889 -8.3874 C.3 1 <0> -0.1536 2 C2 3.4821 -2.4323 -7.1401 C.3 1 <0> 0.0538 3 O1 4.3321 -1.7929 -6.1858 O.3 1 <0> -0.3156 4 C3 3.7632 -1.4089 -5.0120 C.ar 1 <0> 0.1198 5 C4 4.5314 -0.7827 -4.0415 C.ar 1 <0> -0.1334 6 C5 3.9543 -0.3924 -2.8492 C.ar 1 <0> -0.0788 7 C6 2.6047 -0.6266 -2.6222 C.ar 1 <0> 0.1035 8 C7 1.8376 -1.2582 -3.5919 C.ar 1 <0> -0.1017 9 C8 2.4148 -1.6432 -4.7858 C.ar 1 <0> -0.1912 10 N1 2.0184 -0.2309 -1.4127 N.am 1 <0> -0.6698 11 C9 2.4292 0.8985 -0.8025 C.2 1 <0> 0.5154 12 O2 3.3622 1.5276 -1.2552 O.2 1 <0> -0.4969 13 C10 1.7292 1.3797 0.4423 C.3 1 <0> 0.0900 14 H1 0.6627 1.4831 0.2425 H 1 <0> 0.0859 15 C11 1.9410 0.3676 1.5700 C.3 1 <0> -0.1852 16 O3 2.2659 2.6456 0.8314 O.3 1 <0> -0.5415 17 H2 4.7091 -1.8801 -8.8225 H 1 <0> 0.0670 18 H3 5.1039 -3.4640 -8.1129 H 1 <0> 0.0668 19 H4 3.6450 -3.2766 -9.1153 H 1 <0> 0.0790 20 H5 3.0664 -3.3411 -6.7050 H 1 <0> 0.0621 21 H6 2.6716 -1.7572 -7.4146 H 1 <0> 0.0620 22 H7 5.5812 -0.6006 -4.2182 H 1 <0> 0.1356 23 H8 4.5525 0.0951 -2.0937 H 1 <0> 0.1457 24 H9 0.7887 -1.4447 -3.4141 H 1 <0> 0.1292 25 H10 1.8172 -2.1305 -5.5420 H 1 <0> 0.1324 26 H11 1.3170 -0.7697 -1.0145 H 1 <0> 0.4102 27 H12 1.5316 -0.5980 1.2733 H 1 <0> 0.0722 28 H13 3.0075 0.2642 1.7699 H 1 <0> 0.0729 29 H14 1.4347 0.7156 2.4704 H 1 <0> 0.0760 30 H15 1.8611 3.0165 1.6274 H 1 <0> 0.3881 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 22 1 13 6 7 ar 14 6 23 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 24 1 19 9 25 1 20 10 11 am 21 10 26 1 22 11 12 2 23 11 13 1 24 13 14 1 25 13 15 1 26 13 16 1 27 15 27 1 28 15 28 1 29 15 29 1 30 16 30 1 @MOLECULE ZINC00000534 33 35 0 0 0 SMALL USER_CHARGES dihydroxy-methoxy-BLAHone @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0206 2 O1 -0.6816 1.5467 1.1837 O.3 1 <0> -0.3014 3 C2 -1.9757 1.1628 1.3483 C.ar 1 <0> 0.1008 4 C3 -2.5842 0.3644 0.4036 C.ar 1 <0> -0.1372 5 C4 -3.9191 -0.0379 0.5627 C.ar 1 <0> -0.1202 6 C5 -4.6430 0.3894 1.6840 C.ar 1 <0> 0.1090 7 C6 -4.0057 1.1941 2.6394 C.ar 1 <0> -0.0971 8 C7 -2.6877 1.5718 2.4768 C.ar 1 <0> 0.1158 9 O2 -2.0845 2.3474 3.4144 O.3 1 <0> -0.4808 10 N1 -5.9477 0.0825 1.9097 N.2 1 <0> -0.4861 11 C8 -6.5171 -1.0414 1.7409 C.2 1 <0> 0.1823 12 C9 -5.7817 -2.2403 1.2054 C.3 1 <0> 0.1012 13 H1 -4.9416 -2.4930 1.8523 H 1 <0> 0.1026 14 C10 -6.7527 -3.4328 1.0905 C.3 1 <0> -0.1193 15 C11 -6.3294 -4.0946 -0.2480 C.3 1 <0> -0.1647 16 C12 -5.9533 -2.8586 -1.1025 C.3 1 <0> 0.3253 17 H2 -6.8471 -2.4160 -1.5421 H 1 <0> 0.0754 18 N2 -5.3279 -1.9178 -0.1587 N.am 1 <0> -0.5995 19 C13 -4.4924 -0.9153 -0.4687 C.2 1 <0> 0.5746 20 O3 -4.2007 -0.7270 -1.6343 O.2 1 <0> -0.5038 21 O4 -5.0274 -3.2265 -2.1269 O.3 1 <0> -0.5563 22 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0583 23 H4 1.0099 1.4631 0.0003 H 1 <0> 0.1069 24 H5 -0.5399 1.4469 -0.8751 H 1 <0> 0.0602 25 H6 -2.0292 0.0462 -0.4665 H 1 <0> 0.1463 26 H7 -4.5505 1.5186 3.5136 H 1 <0> 0.1515 27 H8 -2.1742 3.2972 3.2562 H 1 <0> 0.3955 28 H9 -7.5633 -1.1392 1.9905 H 1 <0> 0.1733 29 H10 -6.6160 -4.1234 1.9227 H 1 <0> 0.0967 30 H11 -7.7852 -3.0867 1.0436 H 1 <0> 0.0921 31 H12 -5.4684 -4.7476 -0.1057 H 1 <0> 0.0897 32 H13 -7.1611 -4.6400 -0.6941 H 1 <0> 0.0960 33 H14 -5.3714 -3.8790 -2.7522 H 1 <0> 0.3925 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 25 1 10 5 19 1 11 5 6 ar 12 6 7 ar 13 6 10 1 14 7 8 ar 15 7 26 1 16 8 9 1 17 9 27 1 18 10 11 2 19 11 12 1 20 11 28 1 21 12 13 1 22 12 18 1 23 12 14 1 24 14 15 1 25 14 29 1 26 14 30 1 27 15 16 1 28 15 31 1 29 15 32 1 30 16 17 1 31 16 18 1 32 16 21 1 33 18 19 am 34 19 20 2 35 21 33 1 @MOLECULE ZINC00000602 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1429 1.5248 0.1032 C.3 1 <0> -0.1529 2 C2 0.1866 -0.0046 0.1023 C.3 1 <0> 0.0535 3 O1 0.6844 -0.4661 -1.1552 O.3 1 <0> -0.3162 4 C3 0.7869 -1.8116 -1.3223 C.ar 1 <0> 0.1175 5 C4 0.4103 -2.6681 -0.2981 C.ar 1 <0> -0.1892 6 C5 0.5142 -4.0347 -0.4671 C.ar 1 <0> -0.0791 7 C6 0.9958 -4.5514 -1.6624 C.ar 1 <0> 0.1034 8 C7 1.3725 -3.6936 -2.6872 C.ar 1 <0> -0.1040 9 C8 1.2628 -2.3274 -2.5189 C.ar 1 <0> -0.1331 10 N1 1.1019 -5.9379 -1.8344 N.am 1 <0> -0.6726 11 C9 0.2082 -6.7598 -1.2494 C.2 1 <0> 0.5090 12 O2 -0.7420 -6.2974 -0.6541 O.2 1 <0> -0.5286 13 C10 0.3896 -8.2534 -1.3349 C.3 1 <0> -0.1703 14 H1 1.1473 1.9171 -0.0561 H 1 <0> 0.0666 15 H2 -0.5130 1.8700 -0.6960 H 1 <0> 0.0667 16 H3 -0.2368 1.8768 1.0624 H 1 <0> 0.0791 17 H4 0.8425 -0.3498 0.9015 H 1 <0> 0.0622 18 H5 -0.8178 -0.3969 0.2616 H 1 <0> 0.0625 19 H6 0.0362 -2.2660 0.6318 H 1 <0> 0.1313 20 H7 0.2214 -4.7013 0.3305 H 1 <0> 0.1364 21 H8 1.7475 -4.0949 -3.6171 H 1 <0> 0.1333 22 H9 1.5516 -1.6602 -3.3175 H 1 <0> 0.1357 23 H10 1.8185 -6.3061 -2.3745 H 1 <0> 0.4113 24 H11 1.2916 -8.4779 -1.9043 H 1 <0> 0.0787 25 H12 0.4819 -8.6663 -0.3304 H 1 <0> 0.0996 26 H13 -0.4734 -8.6964 -1.8320 H 1 <0> 0.0990 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 19 1 13 6 7 ar 14 6 20 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 21 1 19 9 22 1 20 10 11 am 21 10 23 1 22 11 12 2 23 11 13 1 24 13 24 1 25 13 25 1 26 13 26 1 @MOLECULE ZINC00000652 42 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0334 1.5172 -0.5288 C.3 1 <0> -0.1851 2 C2 -0.0197 -0.0124 -0.5603 C.3 1 <0> 0.0240 3 C3 0.8916 -0.5373 0.5509 C.3 1 <0> -0.1870 4 N1 -1.3834 -0.5186 -0.3553 N.4 1 <0> -0.5023 5 C4 -1.3908 -1.9800 -0.5045 C.3 1 <0> -0.0457 6 C5 -2.8111 -2.5073 -0.2910 C.3 1 <0> 0.0869 7 H1 -3.1835 -2.1671 0.6753 H 1 <0> 0.1344 8 C6 -2.7975 -4.0369 -0.3225 C.3 1 <0> 0.0295 9 O1 -4.1007 -4.5315 -0.0079 O.3 1 <0> -0.3018 10 C7 -4.2615 -5.8815 0.0072 C.ar 1 <0> 0.1023 11 C8 -3.1847 -6.7111 -0.2696 C.ar 1 <0> -0.1864 12 C9 -3.3474 -8.0823 -0.2545 C.ar 1 <0> -0.0818 13 C10 -4.5890 -8.6306 0.0379 C.ar 1 <0> 0.1200 14 C11 -5.6664 -7.7997 0.3149 C.ar 1 <0> -0.1034 15 C12 -5.5010 -6.4288 0.3050 C.ar 1 <0> -0.1218 16 N2 -4.7549 -10.0218 0.0530 N.am 1 <0> -0.6752 17 C13 -3.7422 -10.8169 0.4516 C.2 1 <0> 0.5129 18 O2 -2.7219 -10.3269 0.8875 O.2 1 <0> -0.5289 19 C14 -3.8777 -12.3147 0.3557 C.3 1 <0> -0.1721 20 O3 -3.6623 -2.0170 -1.3289 O.3 1 <0> -0.5431 21 H2 0.9785 1.8928 -0.6809 H 1 <0> 0.1081 22 H3 -0.6826 1.8912 -1.3205 H 1 <0> 0.0830 23 H4 -0.4058 1.8574 0.4375 H 1 <0> 0.0828 24 H5 0.3527 -0.3526 -1.5266 H 1 <0> 0.1392 25 H6 1.9034 -0.1617 0.3988 H 1 <0> 0.1079 26 H7 0.5192 -0.1971 1.5172 H 1 <0> 0.0835 27 H8 0.9013 -1.6270 0.5285 H 1 <0> 0.0804 28 H9 -1.6973 -0.2736 0.5717 H 1 <0> 0.4283 29 H10 -1.0517 -2.2448 -1.5060 H 1 <0> 0.1401 30 H11 -0.7236 -2.4240 0.2343 H 1 <0> 0.1469 31 H12 -2.5100 -4.3772 -1.3173 H 1 <0> 0.0766 32 H13 -2.0810 -4.4090 0.4099 H 1 <0> 0.0810 33 H14 -2.2191 -6.2845 -0.4974 H 1 <0> 0.1273 34 H15 -2.5091 -8.7281 -0.4704 H 1 <0> 0.1397 35 H16 -6.6325 -8.2255 0.5420 H 1 <0> 0.1384 36 H17 -6.3378 -5.7824 0.5247 H 1 <0> 0.1383 37 H18 -5.5985 -10.4127 -0.2234 H 1 <0> 0.4147 38 H19 -4.8552 -12.5655 -0.0561 H 1 <0> 0.0808 39 H20 -3.0972 -12.7092 -0.2950 H 1 <0> 0.1020 40 H21 -3.7785 -12.7528 1.3488 H 1 <0> 0.1017 41 H22 -3.3904 -2.2816 -2.2184 H 1 <0> 0.3902 42 H23 -2.0011 -0.1076 -1.0392 H 1 <0> 0.4336 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 24 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 42 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 8 1 19 6 20 1 20 8 9 1 21 8 31 1 22 8 32 1 23 9 10 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 33 1 28 12 13 ar 29 12 34 1 30 13 14 ar 31 13 16 1 32 14 15 ar 33 14 35 1 34 15 36 1 35 16 17 am 36 16 37 1 37 17 18 2 38 17 19 1 39 19 38 1 40 19 39 1 41 19 40 1 42 20 41 1 @MOLECULE ZINC00000865 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1918 1.4704 0.6099 C.3 1 <0> -0.1736 2 C2 -2.1671 -0.0364 0.6099 C.2 1 <0> 0.5105 3 O1 -3.0577 -0.6575 1.1505 O.2 1 <0> -0.5230 4 N1 -1.1554 -0.6937 0.0093 N.am 1 <0> -0.6760 5 C3 -1.0808 -2.0900 0.0915 C.ar 1 <0> 0.1472 6 C4 0.1559 -2.7158 0.1750 C.ar 1 <0> -0.1290 7 C5 0.2287 -4.0922 0.2560 C.ar 1 <0> -0.0977 8 C6 -0.9335 -4.8500 0.2539 C.ar 1 <0> 0.0704 9 C7 -2.1695 -4.2253 0.1705 C.ar 1 <0> -0.0977 10 C8 -2.2439 -2.8486 0.0952 C.ar 1 <0> -0.1072 11 O2 -0.8611 -6.2054 0.3332 O.3 1 <0> -0.2933 12 C9 -0.5669 -6.7543 1.5282 C.2 1 <0> 0.5045 13 O3 -0.2865 -6.0417 2.4717 O.2 1 <0> -0.4707 14 C10 -0.5852 -8.2191 1.6908 C.ar 1 <0> -0.1581 15 C11 -0.9016 -9.0429 0.6069 C.ar 1 <0> -0.0462 16 C12 -0.9169 -10.4113 0.7657 C.ar 1 <0> -0.1428 17 C13 -0.6205 -10.9758 1.9959 C.ar 1 <0> -0.0635 18 C14 -0.3063 -10.1741 3.0751 C.ar 1 <0> -0.1594 19 C15 -0.2798 -8.7947 2.9322 C.ar 1 <0> 0.1766 20 O4 0.0342 -8.0060 3.9902 O.3 1 <0> -0.4795 21 H1 -3.0788 1.8192 1.1387 H 1 <0> 0.0982 22 H2 -1.2994 1.8485 1.1086 H 1 <0> 0.0931 23 H3 -2.2152 1.8334 -0.4176 H 1 <0> 0.0931 24 H4 -0.4789 -0.1999 -0.4800 H 1 <0> 0.4142 25 H5 1.0607 -2.1261 0.1763 H 1 <0> 0.1350 26 H6 1.1906 -4.5791 0.3207 H 1 <0> 0.1329 27 H7 -3.0738 -4.8157 0.1689 H 1 <0> 0.1360 28 H8 -3.2063 -2.3622 0.0347 H 1 <0> 0.1483 29 H9 -1.1340 -8.6073 -0.3537 H 1 <0> 0.1436 30 H10 -1.1615 -11.0469 -0.0724 H 1 <0> 0.1369 31 H11 -0.6357 -12.0495 2.1114 H 1 <0> 0.1365 32 H12 -0.0768 -10.6218 4.0307 H 1 <0> 0.1411 33 H13 -0.7279 -7.7415 4.5234 H 1 <0> 0.3995 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 24 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 25 1 13 7 8 ar 14 7 26 1 15 8 9 ar 16 8 11 1 17 9 10 ar 18 9 27 1 19 10 28 1 20 11 12 1 21 12 13 2 22 12 14 1 23 14 19 ar 24 14 15 ar 25 15 16 ar 26 15 29 1 27 16 17 ar 28 16 30 1 29 17 18 ar 30 17 31 1 31 18 19 ar 32 18 32 1 33 19 20 1 34 20 33 1 @MOLECULE ZINC00001003 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4030 1.4552 -1.5496 C.3 1 <0> -0.1736 2 C2 -1.4059 -0.0510 -1.5020 C.2 1 <0> 0.5103 3 O1 -1.6432 -0.6890 -2.5059 O.2 1 <0> -0.5224 4 N1 -1.1448 -0.6891 -0.3440 N.am 1 <0> -0.6761 5 C3 -1.2293 -2.0857 -0.2794 C.ar 1 <0> 0.1488 6 C4 -1.6916 -2.7009 0.8765 C.ar 1 <0> -0.1294 7 C5 -1.7752 -4.0776 0.9393 C.ar 1 <0> -0.0964 8 C6 -1.3973 -4.8464 -0.1522 C.ar 1 <0> 0.0682 9 C7 -0.9352 -4.2323 -1.3073 C.ar 1 <0> -0.0959 10 C8 -0.8562 -2.8554 -1.3733 C.ar 1 <0> -0.1066 11 O2 -1.4794 -6.2021 -0.0895 O.3 1 <0> -0.2889 12 C9 -2.6990 -6.7670 -0.1835 C.2 1 <0> 0.5083 13 O3 -3.6911 -6.0667 -0.2285 O.2 1 <0> -0.4779 14 C10 -2.8299 -8.2348 -0.2316 C.ar 1 <0> -0.1353 15 C11 -1.6922 -9.0441 -0.1742 C.ar 1 <0> -0.0474 16 C12 -1.8215 -10.4152 -0.2192 C.ar 1 <0> -0.1285 17 C13 -3.0751 -10.9960 -0.3216 C.ar 1 <0> -0.0642 18 C14 -4.2076 -10.2081 -0.3792 C.ar 1 <0> -0.1322 19 C15 -4.0968 -8.8268 -0.3293 C.ar 1 <0> 0.1531 20 O4 -5.2094 -8.0514 -0.3802 O.3 1 <0> -0.2889 21 C16 -5.6181 -7.6130 -1.5821 C.2 1 <0> 0.4756 22 O5 -5.0549 -7.9850 -2.5843 O.2 1 <0> -0.5008 23 C17 -6.7791 -6.6573 -1.6807 C.3 1 <0> -0.1393 24 H1 -1.6334 1.7872 -2.5620 H 1 <0> 0.0983 25 H2 -2.1540 1.8420 -0.8607 H 1 <0> 0.0931 26 H3 -0.4196 1.8260 -1.2606 H 1 <0> 0.0932 27 H4 -0.8983 -0.1812 0.4448 H 1 <0> 0.4143 28 H5 -1.9855 -2.1026 1.7262 H 1 <0> 0.1355 29 H6 -2.1344 -4.5562 1.8383 H 1 <0> 0.1334 30 H7 -0.6409 -4.8313 -2.1564 H 1 <0> 0.1362 31 H8 -0.5007 -2.3774 -2.2741 H 1 <0> 0.1481 32 H9 -0.7129 -8.5955 -0.0951 H 1 <0> 0.1485 33 H10 -0.9416 -11.0399 -0.1748 H 1 <0> 0.1418 34 H11 -3.1671 -12.0715 -0.3569 H 1 <0> 0.1420 35 H12 -5.1813 -10.6684 -0.4589 H 1 <0> 0.1426 36 H13 -7.1550 -6.4379 -0.6814 H 1 <0> 0.0946 37 H14 -6.4498 -5.7334 -2.1560 H 1 <0> 0.1098 38 H15 -7.5723 -7.1095 -2.2761 H 1 <0> 0.1080 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 27 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 28 1 13 7 8 ar 14 7 29 1 15 8 9 ar 16 8 11 1 17 9 10 ar 18 9 30 1 19 10 31 1 20 11 12 1 21 12 13 2 22 12 14 1 23 14 19 ar 24 14 15 ar 25 15 16 ar 26 15 32 1 27 16 17 ar 28 16 33 1 29 17 18 ar 30 17 34 1 31 18 19 ar 32 18 35 1 33 19 20 1 34 20 21 1 35 21 22 2 36 21 23 1 37 23 36 1 38 23 37 1 39 23 38 1 @MOLECULE ZINC00001075 32 32 0 0 0 SMALL USER_CHARGES N-(4-tert-butoxyphenyl)acetamide @ATOM 1 C1 1.3273 -0.7734 -1.4319 C.3 1 <0> -0.1721 2 C2 0.0205 -0.0723 -1.1638 C.2 1 <0> 0.5089 3 O1 -1.0219 -0.5701 -1.5337 O.2 1 <0> -0.5278 4 N1 0.0101 1.1079 -0.5130 N.am 1 <0> -0.6732 5 C3 -1.1931 1.8068 -0.3489 C.ar 1 <0> 0.1004 6 C4 -1.1991 3.1950 -0.3754 C.ar 1 <0> -0.1079 7 C5 -2.3860 3.8831 -0.2184 C.ar 1 <0> -0.2100 8 C6 -3.5705 3.1880 -0.0231 C.ar 1 <0> 0.1251 9 C7 -3.5645 1.8011 0.0083 C.ar 1 <0> -0.1369 10 C8 -2.3791 1.1117 -0.1539 C.ar 1 <0> -0.0803 11 O2 -4.7380 3.8662 0.1371 O.3 1 <0> -0.3061 12 C9 -4.6903 5.2858 -0.0194 C.3 1 <0> 0.1085 13 C10 -4.0944 5.6285 -1.3863 C.3 1 <0> -0.2071 14 C11 -6.1062 5.8575 0.0776 C.3 1 <0> -0.1395 15 C12 -3.8192 5.8914 1.0830 C.3 1 <0> -0.1978 16 H1 1.5606 -1.4376 -0.5998 H 1 <0> 0.0977 17 H2 1.2455 -1.3557 -2.3497 H 1 <0> 0.0980 18 H3 2.1208 -0.0340 -1.5401 H 1 <0> 0.0827 19 H4 0.8349 1.4715 -0.1548 H 1 <0> 0.4107 20 H5 -0.2764 3.7364 -0.5230 H 1 <0> 0.1274 21 H6 -2.3915 4.9628 -0.2434 H 1 <0> 0.1598 22 H7 -4.4871 1.2605 0.1600 H 1 <0> 0.1336 23 H8 -2.3745 0.0319 -0.1294 H 1 <0> 0.1444 24 H9 -4.7637 5.2789 -2.1724 H 1 <0> 0.0678 25 H10 -3.9706 6.7084 -1.4682 H 1 <0> 0.0733 26 H11 -3.1246 5.1425 -1.4920 H 1 <0> 0.0869 27 H12 -6.5307 5.6133 1.0514 H 1 <0> 0.0672 28 H13 -6.0698 6.9403 -0.0417 H 1 <0> 0.0778 29 H14 -6.7268 5.4261 -0.7078 H 1 <0> 0.0669 30 H15 -2.7910 5.5503 0.9623 H 1 <0> 0.0796 31 H16 -3.8515 6.9788 1.0155 H 1 <0> 0.0730 32 H17 -4.1945 5.5766 2.0568 H 1 <0> 0.0691 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 19 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 20 1 13 7 8 ar 14 7 21 1 15 8 9 ar 16 8 11 1 17 9 10 ar 18 9 22 1 19 10 23 1 20 11 12 1 21 12 13 1 22 12 14 1 23 12 15 1 24 13 24 1 25 13 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @MOLECULE ZINC00001270 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6181 1.5070 -2.1634 C.3 1 <0> -0.1715 2 C2 -0.6060 0.0001 -2.1674 C.2 1 <0> 0.5105 3 O1 -1.1418 -0.6084 -3.0695 O.2 1 <0> -0.5236 4 N1 0.0002 -0.6716 -1.1684 N.am 1 <0> -0.6754 5 C3 -0.0708 -2.0696 -1.1205 C.ar 1 <0> 0.1458 6 C4 -0.1490 -2.7195 0.1041 C.ar 1 <0> -0.1291 7 C5 -0.2189 -4.0977 0.1507 C.ar 1 <0> -0.1001 8 C6 -0.2109 -4.8331 -1.0257 C.ar 1 <0> 0.0674 9 C7 -0.1323 -4.1844 -2.2496 C.ar 1 <0> -0.0989 10 C8 -0.0686 -2.8060 -2.2978 C.ar 1 <0> -0.1065 11 O2 -0.2798 -6.1903 -0.9792 O.3 1 <0> -0.2965 12 C9 -1.4660 -6.7518 -0.6968 C.2 1 <0> 0.4561 13 O3 -2.4096 -6.0560 -0.4047 O.2 1 <0> -0.4954 14 C10 -1.6206 -8.2501 -0.7441 C.3 1 <0> -0.1436 15 H1 -1.5021 1.8619 -1.6335 H 1 <0> 0.0996 16 H2 0.2776 1.8762 -1.6639 H 1 <0> 0.0841 17 H3 -0.6386 1.8729 -3.1900 H 1 <0> 0.0991 18 H4 0.4856 -0.1868 -0.4826 H 1 <0> 0.4141 19 H5 -0.1549 -2.1472 1.0200 H 1 <0> 0.1349 20 H6 -0.2794 -4.6033 1.1031 H 1 <0> 0.1324 21 H7 -0.1255 -4.7575 -3.1649 H 1 <0> 0.1363 22 H8 -0.0126 -2.3008 -3.2507 H 1 <0> 0.1484 23 H9 -0.6703 -8.7049 -1.0237 H 1 <0> 0.0944 24 H10 -1.9233 -8.6153 0.2373 H 1 <0> 0.1085 25 H11 -2.3802 -8.5139 -1.4801 H 1 <0> 0.1093 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 18 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 19 1 13 7 8 ar 14 7 20 1 15 8 9 ar 16 8 11 1 17 9 10 ar 18 9 21 1 19 10 22 1 20 11 12 1 21 12 13 2 22 12 14 1 23 14 23 1 24 14 24 1 25 14 25 1 @MOLECULE ZINC00001300 32 33 0 0 0 SMALL USER_CHARGES [4-[(2,2-dichloroacetyl)-methyl-amino]phenyl] furan-2-carboxylate @ATOM 1 C1 3.8509 -1.6546 0.9721 C.3 1 <0> 0.0667 2 N1 3.6566 -0.6635 -0.0891 N.am 1 <0> -0.5594 3 C2 2.4554 0.0526 -0.1672 C.ar 1 <0> 0.1414 4 C3 1.2477 -0.6255 -0.2672 C.ar 1 <0> -0.1038 5 C4 0.0639 0.0809 -0.3436 C.ar 1 <0> -0.1035 6 C5 0.0808 1.4681 -0.3205 C.ar 1 <0> 0.0805 7 C6 1.2871 2.1462 -0.2206 C.ar 1 <0> -0.0984 8 C7 2.4716 1.4409 -0.1441 C.ar 1 <0> -0.0879 9 O1 -1.0849 2.1633 -0.4015 O.3 1 <0> -0.2789 10 C8 -1.9385 2.0506 0.6369 C.2 1 <0> 0.5514 11 O2 -1.6907 1.2829 1.5473 O.2 1 <0> -0.4670 12 C9 -3.1636 2.8526 0.6681 C.2 1 <0> -0.0726 13 C10 -4.1093 2.8362 1.6542 C.2 1 <0> -0.0954 14 C11 -5.1020 3.7530 1.2763 C.2 1 <0> -0.2288 15 C12 -4.7244 4.2825 0.0914 C.2 1 <0> 0.0166 16 O3 -3.5536 3.7415 -0.2692 O.3 1 <0> -0.1502 17 C13 4.6337 -0.4407 -0.9903 C.2 1 <0> 0.5108 18 O4 4.5174 0.4525 -1.8026 O.2 1 <0> -0.4753 19 C14 5.8707 -1.3015 -0.9888 C.3 1 <0> 0.0283 20 Cl1 5.3960 -3.0361 -1.1187 Cl 1 <0> -0.1002 21 Cl2 6.9138 -0.8572 -2.3907 Cl 1 <0> -0.0768 22 H1 3.5044 -2.6288 0.6273 H 1 <0> 0.0753 23 H2 4.9097 -1.7140 1.2244 H 1 <0> 0.0784 24 H3 3.2833 -1.3584 1.8542 H 1 <0> 0.0869 25 H4 1.2344 -1.7053 -0.2848 H 1 <0> 0.1373 26 H5 -0.8755 -0.4464 -0.4211 H 1 <0> 0.1362 27 H6 1.2996 3.2260 -0.2027 H 1 <0> 0.1413 28 H7 3.4105 1.9689 -0.0660 H 1 <0> 0.1375 29 H8 -4.0956 2.2340 2.5507 H 1 <0> 0.1670 30 H9 -5.9993 3.9906 1.8283 H 1 <0> 0.1645 31 H10 -5.2744 5.0232 -0.4702 H 1 <0> 0.2178 32 H11 6.4217 -1.1441 -0.0616 H 1 <0> 0.1604 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 17 am 7 3 8 ar 8 3 4 ar 9 4 5 ar 10 4 25 1 11 5 6 ar 12 5 26 1 13 6 7 ar 14 6 9 1 15 7 8 ar 16 7 27 1 17 8 28 1 18 9 10 1 19 10 11 2 20 10 12 1 21 12 16 1 22 12 13 2 23 13 14 1 24 13 29 1 25 14 15 2 26 14 30 1 27 15 16 1 28 15 31 1 29 17 18 2 30 17 19 1 31 19 20 1 32 19 21 1 33 19 32 1 @MOLECULE ZINC00001422 27 27 0 0 0 SMALL USER_CHARGES N-(4-ethoxyphenyl)-2-hydroxy-acetamide @ATOM 1 C1 -6.6377 4.9981 0.4483 C.3 1 <0> -0.1529 2 C2 -5.1707 4.5809 0.3263 C.3 1 <0> 0.0532 3 O1 -5.0737 3.1566 0.3896 O.3 1 <0> -0.3160 4 C3 -3.8288 2.6179 0.2955 C.ar 1 <0> 0.1187 5 C4 -3.6630 1.2417 0.3496 C.ar 1 <0> -0.1329 6 C5 -2.3990 0.6939 0.2541 C.ar 1 <0> -0.1027 7 C6 -1.2939 1.5209 0.1038 C.ar 1 <0> 0.1059 8 C7 -1.4600 2.8985 0.0550 C.ar 1 <0> -0.0788 9 C8 -2.7251 3.4447 0.1449 C.ar 1 <0> -0.1885 10 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.6714 11 C9 0.9247 1.5607 -0.7588 C.2 1 <0> 0.5076 12 O2 0.6315 2.5227 -1.4368 O.2 1 <0> -0.4988 13 C10 2.3353 1.0305 -0.7731 C.3 1 <0> 0.0622 14 O3 3.1332 1.8232 -1.6546 O.3 1 <0> -0.5478 15 H1 -7.2096 4.5583 -0.3687 H 1 <0> 0.0668 16 H2 -7.0368 4.6487 1.4005 H 1 <0> 0.0666 17 H3 -6.7117 6.0845 0.4000 H 1 <0> 0.0792 18 H4 -4.5987 5.0207 1.1433 H 1 <0> 0.0624 19 H5 -4.7716 4.9303 -0.6259 H 1 <0> 0.0628 20 H6 -4.5227 0.5985 0.4668 H 1 <0> 0.1363 21 H7 -2.2701 -0.3776 0.2959 H 1 <0> 0.1340 22 H8 -0.6004 3.5426 -0.0574 H 1 <0> 0.1367 23 H9 -2.8550 4.5160 0.1022 H 1 <0> 0.1319 24 H10 0.2024 0.1512 0.4888 H 1 <0> 0.4114 25 H11 2.7509 1.0764 0.2335 H 1 <0> 0.0824 26 H12 2.3313 -0.0036 -1.1176 H 1 <0> 0.0812 27 H13 4.0554 1.5384 -1.7134 H 1 <0> 0.3905 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 20 1 13 6 7 ar 14 6 21 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 22 1 19 9 23 1 20 10 11 am 21 10 24 1 22 11 12 2 23 11 13 1 24 13 14 1 25 13 25 1 26 13 26 1 27 14 27 1 @MOLECULE ZINC00001434 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5373 1.4472 0.0887 C.3 1 <0> -0.1285 2 C2 -0.2464 -0.0306 0.0395 C.ar 1 <0> 0.0000 3 C3 -0.3478 -0.7147 -1.1566 C.ar 1 <0> -0.0737 4 C4 -0.0799 -2.0749 -1.2012 C.ar 1 <0> 0.1064 5 C5 0.2893 -2.7452 -0.0438 C.ar 1 <0> -0.1298 6 C6 0.3893 -2.0568 1.1495 C.ar 1 <0> -0.0408 7 C7 0.1272 -0.6996 1.1902 C.ar 1 <0> -0.0310 8 N1 0.2414 0.0369 2.4689 N.pl3 1 <0> 0.0274 9 O1 0.6758 1.1651 2.4799 O.2 1 <0> -0.1340 10 O2 -0.0996 -0.4897 3.5023 O.3 1 <0> -0.1477 11 O3 -0.1794 -2.7501 -2.3764 O.3 1 <0> -0.5818 12 P1 1.1866 -2.7876 -3.2278 P.3 1 <0> 2.3714 13 S1 1.9526 -1.0890 -3.2482 S.2 1 <0> -1.2556 14 O4 2.2111 -3.8303 -2.5529 O.3 1 <0> -0.7195 15 C8 3.6035 -3.8701 -2.8716 C.3 1 <0> 0.0693 16 O5 0.8663 -3.2501 -4.7363 O.3 1 <0> -0.7058 17 C9 1.7918 -3.0886 -5.8130 C.3 1 <0> 0.0688 18 H1 0.3950 2.0043 -0.0037 H 1 <0> 0.1051 19 H2 -1.2028 1.7140 -0.7323 H 1 <0> 0.0857 20 H3 -1.0144 1.6922 1.0375 H 1 <0> 0.0788 21 H4 -0.6358 -0.1908 -2.0561 H 1 <0> 0.1660 22 H5 0.4981 -3.8044 -0.0759 H 1 <0> 0.1614 23 H6 0.6763 -2.5782 2.0507 H 1 <0> 0.1642 24 H7 4.0870 -4.6552 -2.2901 H 1 <0> 0.1179 25 H8 3.7272 -4.0769 -3.9346 H 1 <0> 0.0625 26 H9 4.0585 -2.9088 -2.6330 H 1 <0> 0.0898 27 H10 2.0231 -2.0307 -5.9377 H 1 <0> 0.0912 28 H11 2.7072 -3.6369 -5.5905 H 1 <0> 0.0623 29 H12 1.3511 -3.4749 -6.7320 H 1 <0> 0.1197 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 21 1 9 4 5 ar 10 4 11 1 11 5 6 ar 12 5 22 1 13 6 7 ar 14 6 23 1 15 7 8 1 16 8 9 2 17 8 10 1 18 11 12 1 19 12 13 2 20 12 14 1 21 12 16 1 22 14 15 1 23 15 24 1 24 15 25 1 25 15 26 1 26 16 17 1 27 17 27 1 28 17 28 1 29 17 29 1 @MOLECULE ZINC00001667 37 39 0 0 0 SMALL USER_CHARGES 3-(4-ethoxyphenyl)-2-methyl-quinazolin-4-one @ATOM 1 C1 -0.2568 -10.3116 -1.9236 C.3 1 <0> -0.1539 2 C2 0.0005 -8.8034 -1.9264 C.3 1 <0> 0.0516 3 O1 -0.6038 -8.2150 -0.7729 O.3 1 <0> -0.3110 4 C3 -0.4677 -6.8707 -0.6227 C.ar 1 <0> 0.1504 5 C4 -1.0299 -6.2352 0.4750 C.ar 1 <0> -0.1404 6 C5 -0.8920 -4.8700 0.6281 C.ar 1 <0> -0.0568 7 C6 -0.1905 -4.1330 -0.3169 C.ar 1 <0> 0.0623 8 C7 0.3671 -4.7689 -1.4182 C.ar 1 <0> -0.0552 9 C8 0.2330 -6.1349 -1.5674 C.ar 1 <0> -0.1985 10 N1 -0.0500 -2.7469 -0.1620 N.am 1 <0> -0.4979 11 C9 -0.9806 -1.9113 -0.6967 C.2 1 <0> 0.4027 12 N2 -0.9204 -0.6181 -0.5955 N.2 1 <0> -0.5191 13 C10 0.0935 -0.0028 0.0626 C.ar 1 <0> 0.1542 14 C11 0.1583 1.3880 0.1719 C.ar 1 <0> -0.1112 15 C12 1.2055 1.9705 0.8495 C.ar 1 <0> -0.0710 16 C13 2.2005 1.1922 1.4268 C.ar 1 <0> -0.1391 17 C14 2.1588 -0.1815 1.3326 C.ar 1 <0> -0.0399 18 C15 1.1072 -0.7913 0.6510 C.ar 1 <0> -0.1997 19 C16 1.0100 -2.2521 0.5186 C.2 1 <0> 0.5490 20 O2 1.8505 -2.9881 1.0021 O.2 1 <0> -0.4970 21 C17 -2.1401 -2.5169 -1.4449 C.3 1 <0> -0.1108 22 H1 0.1730 -10.7518 -1.0238 H 1 <0> 0.0678 23 H2 -1.3307 -10.4970 -1.9416 H 1 <0> 0.0679 24 H3 0.2042 -10.7604 -2.8035 H 1 <0> 0.0808 25 H4 -0.4292 -8.3632 -2.8262 H 1 <0> 0.0655 26 H5 1.0745 -8.6180 -1.9084 H 1 <0> 0.0650 27 H6 -1.5759 -6.8084 1.2097 H 1 <0> 0.1424 28 H7 -1.3300 -4.3753 1.4824 H 1 <0> 0.1347 29 H8 0.9091 -4.1956 -2.1558 H 1 <0> 0.1301 30 H9 0.6705 -6.6302 -2.4217 H 1 <0> 0.1383 31 H10 -0.6072 2.0037 -0.2767 H 1 <0> 0.1408 32 H11 1.2540 3.0462 0.9331 H 1 <0> 0.1359 33 H12 3.0142 1.6681 1.9540 H 1 <0> 0.1348 34 H13 2.9351 -0.7815 1.7839 H 1 <0> 0.1379 35 H14 -2.7910 -1.7228 -1.8108 H 1 <0> 0.1044 36 H15 -1.7651 -3.0969 -2.2882 H 1 <0> 0.0919 37 H16 -2.7027 -3.1691 -0.7769 H 1 <0> 0.0931 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 27 1 13 6 7 ar 14 6 28 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 29 1 19 9 30 1 20 10 19 am 21 10 11 1 22 11 12 2 23 11 21 1 24 12 13 1 25 13 18 ar 26 13 14 ar 27 14 15 ar 28 14 31 1 29 15 16 ar 30 15 32 1 31 16 17 ar 32 16 33 1 33 17 18 ar 34 17 34 1 35 18 19 1 36 19 20 2 37 21 35 1 38 21 36 1 39 21 37 1 @MOLECULE ZINC00001688 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3871 0.0097 C.ar 1 <0> -0.1887 2 C2 1.1646 2.1008 0.0022 C.ar 1 <0> -0.1234 3 C3 2.3809 1.4354 -0.0134 C.ar 1 <0> 0.0819 4 C4 2.4089 0.0328 -0.0213 C.ar 1 <0> -0.1169 5 C5 1.2076 -0.6831 -0.0132 C.ar 1 <0> -0.1437 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1803 7 N1 -1.2015 -0.7185 0.0097 N.pl3 1 <0> -0.8874 8 C7 3.6956 -0.6813 -0.0384 C.2 1 <0> 0.5183 9 O1 3.7163 -1.9046 -0.0452 O.co2 1 <0> -0.6933 10 O2 4.7446 -0.0518 -0.0458 O.co2 1 <0> -0.6700 11 O3 3.5412 2.1390 -0.0216 O.3 1 <0> -0.4750 12 H1 -0.9609 1.9113 0.0260 H 1 <0> 0.1128 13 H2 1.1416 3.1805 0.0083 H 1 <0> 0.1184 14 H3 1.2208 -1.7630 -0.0195 H 1 <0> 0.1265 15 H4 -2.0473 -0.2438 0.0203 H 1 <0> 0.3901 16 H5 -1.1897 -1.6884 0.0044 H 1 <0> 0.3944 17 H6 3.8865 2.3384 0.8593 H 1 <0> 0.3758 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 15 1 14 7 16 1 15 8 9 2 16 8 10 1 17 11 17 1 @MOLECULE ZINC00001821 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8686 0.0856 1.2671 C.ar 1 <0> -0.0773 2 C2 2.0142 0.8015 1.1957 C.ar 1 <0> -0.1134 3 C3 2.3796 1.4602 0.0102 C.ar 1 <0> 0.0577 4 C4 1.5799 1.4052 -1.1432 C.ar 1 <0> -0.0822 5 C5 0.4196 0.7098 -1.1509 C.ar 1 <0> -0.1470 6 C6 -0.0008 0.0027 0.0759 C.ar 1 <0> 0.1328 7 N1 -1.1142 -0.6792 0.1066 N.2 1 <0> -0.4481 8 C7 -1.8386 -0.7393 -0.9103 C.1 1 <0> 0.2045 9 S1 -2.7388 -0.8139 -2.1742 S.2 1 <0> 0.0632 10 O1 3.5279 2.1640 -0.0214 O.3 1 <0> -0.2339 11 C8 4.6975 1.4800 0.0679 C.ar 1 <0> 0.1809 12 C9 4.6942 0.0915 0.0533 C.ar 1 <0> -0.1977 13 C10 5.8854 -0.6014 0.1437 C.ar 1 <0> -0.0079 14 C11 7.0807 0.0862 0.2492 C.ar 1 <0> -0.0401 15 C12 7.0872 1.4692 0.2644 C.ar 1 <0> -0.0102 16 C13 5.8997 2.1677 0.1681 C.ar 1 <0> -0.1435 17 N2 8.3557 -0.6594 0.3464 N.pl3 1 <0> -0.0149 18 O2 8.3511 -1.9763 0.3325 O.2 1 <0> -0.1727 19 O3 9.4947 -0.0059 0.4469 O.3 1 <0> -0.1698 20 H1 0.5958 -0.4217 2.1807 H 1 <0> 0.1487 21 H2 2.6561 0.8677 2.0617 H 1 <0> 0.1431 22 H3 1.8953 1.9254 -2.0356 H 1 <0> 0.1441 23 H4 -0.1907 0.6724 -2.0411 H 1 <0> 0.1399 24 H5 3.7611 -0.4461 -0.0283 H 1 <0> 0.1545 25 H6 5.8835 -1.6813 0.1325 H 1 <0> 0.1608 26 H7 8.0221 2.0034 0.3472 H 1 <0> 0.1663 27 H8 5.9058 3.2477 0.1751 H 1 <0> 0.1620 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 8 2 14 8 9 2 15 10 11 1 16 11 16 ar 17 11 12 ar 18 12 13 ar 19 12 24 1 20 13 14 ar 21 13 25 1 22 14 15 ar 23 14 17 1 24 15 16 ar 25 15 26 1 26 16 27 1 27 17 18 2 28 17 19 1 @MOLECULE ZINC00001856 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3735 0.0332 C.ar 1 <0> -0.1368 2 C2 1.1696 2.0889 0.0237 C.ar 1 <0> -0.0714 3 C3 2.3825 1.4298 -0.0010 C.ar 1 <0> -0.1555 4 C4 2.4202 0.0434 -0.0166 C.ar 1 <0> 0.1736 5 C5 1.2223 -0.6840 -0.0070 C.ar 1 <0> -0.1723 6 C6 0.0019 -0.0042 0.0180 C.ar 1 <0> -0.0705 7 C7 1.2497 -2.1588 -0.0233 C.2 1 <0> 0.5599 8 O1 2.3139 -2.7469 -0.0451 O.2 1 <0> -0.5003 9 N1 0.0954 -2.8544 -0.0140 N.am 1 <0> -0.6717 10 C8 0.1180 -4.2500 -0.1274 C.ar 1 <0> 0.1352 11 C9 -0.8887 -4.9069 -0.8227 C.ar 1 <0> -0.1275 12 C10 -0.8658 -6.2831 -0.9341 C.ar 1 <0> -0.1260 13 C11 0.1626 -7.0094 -0.3515 C.ar 1 <0> 0.0911 14 C12 1.1686 -6.3539 0.3433 C.ar 1 <0> -0.1261 15 C13 1.1501 -4.9773 0.4506 C.ar 1 <0> -0.1027 16 O2 0.1842 -8.3645 -0.4611 O.3 1 <0> -0.4991 17 O3 3.6112 -0.6056 -0.0413 O.3 1 <0> -0.4778 18 H1 -0.9606 1.8979 0.0572 H 1 <0> 0.1345 19 H2 1.1455 3.1685 0.0354 H 1 <0> 0.1348 20 H3 3.3030 1.9944 -0.0087 H 1 <0> 0.1388 21 H4 -0.9254 -0.5578 0.0259 H 1 <0> 0.1297 22 H5 -0.7510 -2.3884 0.0712 H 1 <0> 0.4099 23 H6 -1.6895 -4.3416 -1.2760 H 1 <0> 0.1306 24 H7 -1.6488 -6.7941 -1.4745 H 1 <0> 0.1338 25 H8 1.9688 -6.9200 0.7966 H 1 <0> 0.1331 26 H9 1.9359 -4.4668 0.9874 H 1 <0> 0.1438 27 H10 0.6604 -8.6887 -1.2378 H 1 <0> 0.3908 28 H11 3.9697 -0.8033 0.8347 H 1 <0> 0.3977 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 7 1 12 6 21 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 22 1 17 10 15 ar 18 10 11 ar 19 11 12 ar 20 11 23 1 21 12 13 ar 22 12 24 1 23 13 14 ar 24 13 16 1 25 14 15 ar 26 14 25 1 27 15 26 1 28 16 27 1 29 17 28 1 @MOLECULE ZINC00001884 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6181 1.5070 -2.1634 C.3 1 <0> -0.1716 2 C2 -0.6059 0.0001 -2.1674 C.2 1 <0> 0.5106 3 O1 -1.1416 -0.6083 -3.0696 O.2 1 <0> -0.5231 4 N1 0.0002 -0.6716 -1.1684 N.am 1 <0> -0.6755 5 C3 -0.0708 -2.0696 -1.1204 C.ar 1 <0> 0.1485 6 C4 -0.1491 -2.7196 0.1042 C.ar 1 <0> -0.1294 7 C5 -0.2195 -4.0977 0.1507 C.ar 1 <0> -0.0967 8 C6 -0.2120 -4.8331 -1.0258 C.ar 1 <0> 0.0688 9 C7 -0.1337 -4.1843 -2.2497 C.ar 1 <0> -0.0951 10 C8 -0.0686 -2.8060 -2.2977 C.ar 1 <0> -0.1071 11 O2 -0.2809 -6.1902 -0.9792 O.3 1 <0> -0.2892 12 C9 -1.4728 -6.7544 -0.6951 C.2 1 <0> 0.5525 13 O3 -2.4226 -6.0538 -0.4007 O.2 1 <0> -0.4769 14 C10 -1.6231 -8.2098 -0.7410 C.2 1 <0> -0.2595 15 C11 -2.7496 -8.9811 -0.4924 C.2 1 <0> -0.0510 16 C12 -2.5817 -10.3390 -0.6155 C.2 1 <0> -0.1911 17 C13 -1.3633 -10.8241 -0.9616 C.2 1 <0> -0.2191 18 S1 -0.4088 -9.4530 -1.1385 S.3 1 <0> 0.2615 19 H1 -1.5021 1.8618 -1.6336 H 1 <0> 0.0996 20 H2 0.2776 1.8763 -1.6638 H 1 <0> 0.0841 21 H3 -0.6384 1.8729 -3.1899 H 1 <0> 0.0991 22 H4 0.4855 -0.1868 -0.4826 H 1 <0> 0.4143 23 H5 -0.1547 -2.1473 1.0200 H 1 <0> 0.1357 24 H6 -0.2801 -4.6033 1.1031 H 1 <0> 0.1339 25 H7 -0.1279 -4.7574 -3.1651 H 1 <0> 0.1373 26 H8 -0.0121 -2.3009 -3.2507 H 1 <0> 0.1490 27 H9 -3.6976 -8.5419 -0.2191 H 1 <0> 0.1531 28 H10 -3.4085 -11.0110 -0.4389 H 1 <0> 0.1435 29 H11 -1.0741 -11.8558 -1.0971 H 1 <0> 0.1938 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 22 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 23 1 13 7 8 ar 14 7 24 1 15 8 9 ar 16 8 11 1 17 9 10 ar 18 9 25 1 19 10 26 1 20 11 12 1 21 12 13 2 22 12 14 1 23 14 18 1 24 14 15 2 25 15 16 1 26 15 27 1 27 16 17 2 28 16 28 1 29 17 18 1 30 17 29 1 @MOLECULE ZINC00001888 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3791 -3.0727 2.0395 C.3 1 <0> -0.1398 2 C2 0.1753 -2.0634 0.9079 C.3 1 <0> -0.1426 3 C3 0.8879 -2.5453 -0.3294 C.2 1 <0> 0.5103 4 O1 1.4986 -3.5931 -0.3083 O.2 1 <0> -0.5189 5 N1 0.8465 -1.8122 -1.4596 N.am 1 <0> -0.6766 6 C4 1.5875 -2.2100 -2.5802 C.ar 1 <0> 0.1325 7 C5 2.1615 -1.2546 -3.4081 C.ar 1 <0> -0.1282 8 C6 2.8921 -1.6473 -4.5122 C.ar 1 <0> -0.1266 9 C7 3.0521 -2.9960 -4.7944 C.ar 1 <0> 0.0905 10 C8 2.4784 -3.9511 -3.9679 C.ar 1 <0> -0.1267 11 C9 1.7528 -3.5598 -2.8601 C.ar 1 <0> -0.1041 12 O2 3.7712 -3.3821 -5.8819 O.3 1 <0> -0.4991 13 H1 -0.0252 -4.0399 1.7409 H 1 <0> 0.0631 14 H2 1.4440 -3.1732 2.2494 H 1 <0> 0.0629 15 H3 -0.1363 -2.7241 2.9345 H 1 <0> 0.0650 16 H4 -0.8896 -1.9629 0.6980 H 1 <0> 0.0974 17 H5 0.5797 -1.0962 1.2065 H 1 <0> 0.0975 18 H6 0.3038 -1.0091 -1.4971 H 1 <0> 0.4125 19 H7 2.0365 -0.2045 -3.1889 H 1 <0> 0.1306 20 H8 3.3387 -0.9043 -5.1562 H 1 <0> 0.1335 21 H9 2.6028 -5.0010 -4.1886 H 1 <0> 0.1328 22 H10 1.3103 -4.3036 -2.2140 H 1 <0> 0.1434 23 H11 4.7134 -3.5094 -5.7055 H 1 <0> 0.3907 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 18 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 7 19 1 16 8 9 ar 17 8 20 1 18 9 10 ar 19 9 12 1 20 10 11 ar 21 10 21 1 22 11 22 1 23 12 23 1 @MOLECULE ZINC00001989 40 40 0 0 0 SMALL USER_CHARGES (4-acetylaminophenyl) 2-diethylaminoacetate @ATOM 1 C1 -5.6384 6.8265 -2.8204 C.3 1 <0> -0.1867 2 C2 -4.6235 7.2339 -1.7504 C.3 1 <0> -0.0232 3 C3 -6.4390 7.8644 -0.2777 C.3 1 <0> -0.0093 4 C4 -6.0928 9.3463 -0.4357 C.3 1 <0> -0.1884 5 C5 -5.4895 5.6409 -0.1456 C.3 1 <0> -0.0009 6 C6 -4.1867 4.8887 -0.0576 C.2 1 <0> 0.4455 7 O1 -3.1400 5.4736 -0.2072 O.2 1 <0> -0.4762 8 O2 -4.1890 3.5687 0.1869 O.3 1 <0> -0.2623 9 C7 -2.9881 2.9320 0.1503 C.ar 1 <0> 0.0379 10 C8 -2.0913 3.0823 1.1981 C.ar 1 <0> -0.0880 11 C9 -0.8717 2.4361 1.1615 C.ar 1 <0> -0.1083 12 C10 -0.5430 1.6352 0.0758 C.ar 1 <0> 0.1696 13 C11 -1.4389 1.4893 -0.9751 C.ar 1 <0> -0.1318 14 C12 -2.6603 2.1319 -0.9348 C.ar 1 <0> -0.0850 15 N1 0.6940 0.9793 0.0380 N.am 1 <0> -0.6779 16 C13 1.2432 0.5106 1.1761 C.2 1 <0> 0.5144 17 O3 0.7035 0.7215 2.2416 O.2 1 <0> -0.5212 18 C14 2.5279 -0.2754 1.1247 C.3 1 <0> -0.1717 19 H1 -5.9806 5.8096 -2.6282 H 1 <0> 0.0759 20 H2 -6.4890 7.5075 -2.7925 H 1 <0> 0.0844 21 H3 -5.1685 6.8720 -3.8029 H 1 <0> 0.1086 22 H4 -4.3477 8.2790 -1.8904 H 1 <0> 0.1364 23 H5 -3.7346 6.6089 -1.8360 H 1 <0> 0.1383 24 H6 -7.1564 7.5750 -1.0456 H 1 <0> 0.1370 25 H7 -6.8737 7.6958 0.7076 H 1 <0> 0.1332 26 H8 -5.7436 9.5315 -1.4514 H 1 <0> 0.0827 27 H9 -6.9796 9.9494 -0.2407 H 1 <0> 0.1097 28 H10 -5.3086 9.6137 0.2726 H 1 <0> 0.0814 29 H11 -6.0956 5.2250 -0.9505 H 1 <0> 0.1758 30 H12 -6.0267 5.5490 0.7984 H 1 <0> 0.1744 31 H13 -2.3470 3.7053 2.0424 H 1 <0> 0.1332 32 H14 -0.1737 2.5533 1.9772 H 1 <0> 0.1520 33 H15 -1.1821 0.8701 -1.8218 H 1 <0> 0.1431 34 H16 -3.3590 2.0150 -1.7499 H 1 <0> 0.1396 35 H17 1.1572 0.8659 -0.8066 H 1 <0> 0.4177 36 H18 2.8599 -0.3617 0.0900 H 1 <0> 0.0818 37 H19 3.2914 0.2376 1.7096 H 1 <0> 0.1040 38 H20 2.3618 -1.2705 1.5372 H 1 <0> 0.1047 39 N2 -5.1998 7.0680 -0.3995 N.4 1 <0> -0.3871 40 H21 -4.5208 7.3993 0.2958 H 1 <0> 0.4365 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 22 1 6 2 23 1 7 2 39 1 8 3 4 1 9 3 24 1 10 3 25 1 11 3 39 1 12 4 26 1 13 4 27 1 14 4 28 1 15 5 6 1 16 5 29 1 17 5 30 1 18 5 39 1 19 6 7 2 20 6 8 1 21 8 9 1 22 9 14 ar 23 9 10 ar 24 10 11 ar 25 10 31 1 26 11 12 ar 27 11 32 1 28 12 13 ar 29 12 15 1 30 13 14 ar 31 13 33 1 32 14 34 1 33 15 16 am 34 15 35 1 35 16 17 2 36 16 18 1 37 18 36 1 38 18 37 1 39 18 38 1 40 39 40 1 @MOLECULE ZINC00002059 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0456 1.5321 -0.1173 C.3 1 <0> -0.1535 2 C2 -0.0245 0.0028 -0.1612 C.3 1 <0> 0.0540 3 O1 -1.3487 -0.4976 0.0339 O.3 1 <0> -0.3157 4 C3 -1.5060 -1.8482 0.0229 C.ar 1 <0> 0.1180 5 C4 -0.4066 -2.6727 -0.1663 C.ar 1 <0> -0.1898 6 C5 -0.5656 -4.0443 -0.1777 C.ar 1 <0> -0.1041 7 C6 -1.8264 -4.5983 0.0003 C.ar 1 <0> 0.1083 8 C7 -2.9265 -3.7723 0.1896 C.ar 1 <0> -0.0783 9 C8 -2.7650 -2.4010 0.2064 C.ar 1 <0> -0.1314 10 N1 -1.9885 -5.9892 -0.0116 N.am 1 <0> -0.6698 11 C9 -3.1207 -6.5315 -0.5021 C.2 1 <0> 0.5584 12 O2 -3.9598 -5.8211 -1.0216 O.2 1 <0> -0.5008 13 C10 -3.3420 -7.9869 -0.4086 C.ar 1 <0> -0.1714 14 C11 -2.3833 -8.8063 0.1928 C.ar 1 <0> -0.0707 15 C12 -2.5963 -10.1649 0.2773 C.ar 1 <0> -0.1371 16 C13 -3.7577 -10.7235 -0.2315 C.ar 1 <0> -0.0722 17 C14 -4.7130 -9.9255 -0.8286 C.ar 1 <0> -0.1558 18 C15 -4.5179 -8.5551 -0.9173 C.ar 1 <0> 0.1732 19 O3 -5.4585 -7.7691 -1.4983 O.3 1 <0> -0.4778 20 H1 0.9644 1.9138 -0.2661 H 1 <0> 0.0788 21 H2 -0.6965 1.9092 -0.9061 H 1 <0> 0.0669 22 H3 -0.4198 1.8626 0.8516 H 1 <0> 0.0668 23 H4 0.3497 -0.3277 -1.1301 H 1 <0> 0.0618 24 H5 0.6264 -0.3743 0.6276 H 1 <0> 0.0619 25 H6 0.5740 -2.2417 -0.3050 H 1 <0> 0.1320 26 H7 0.2904 -4.6861 -0.3253 H 1 <0> 0.1284 27 H8 -3.9075 -4.2024 0.3277 H 1 <0> 0.1422 28 H9 -3.6198 -1.7586 0.3583 H 1 <0> 0.1354 29 H10 -1.2860 -6.5623 0.3332 H 1 <0> 0.4081 30 H11 -1.4764 -8.3753 0.5904 H 1 <0> 0.1295 31 H12 -1.8544 -10.7975 0.7420 H 1 <0> 0.1340 32 H13 -3.9164 -11.7894 -0.1609 H 1 <0> 0.1344 33 H14 -5.6156 -10.3684 -1.2232 H 1 <0> 0.1385 34 H15 -5.3390 -7.6512 -2.4506 H 1 <0> 0.3979 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 25 1 13 6 7 ar 14 6 26 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 27 1 19 9 28 1 20 10 11 am 21 10 29 1 22 11 12 2 23 11 13 1 24 13 18 ar 25 13 14 ar 26 14 15 ar 27 14 30 1 28 15 16 ar 29 15 31 1 30 16 17 ar 31 16 32 1 32 17 18 ar 33 17 33 1 34 18 19 1 35 19 34 1 @MOLECULE ZINC00002214 20 20 0 0 0 SMALL USER_CHARGES 2,2,2-trichloro-N-(4-hydroxyphenyl)-acetamide @ATOM 1 C1 0.0132 -0.0076 0.1861 C.ar 1 <0> -0.1002 2 C2 -0.0078 1.3730 0.1988 C.ar 1 <0> -0.1234 3 C3 1.1680 2.0866 0.0178 C.ar 1 <0> 0.1003 4 C4 2.3655 1.4139 -0.1761 C.ar 1 <0> -0.1244 5 C5 2.3880 0.0333 -0.1890 C.ar 1 <0> -0.1171 6 C6 1.2116 -0.6816 -0.0079 C.ar 1 <0> 0.1286 7 N1 1.2337 -2.0825 -0.0204 N.am 1 <0> -0.6486 8 C7 0.1807 -2.7687 -0.5070 C.2 1 <0> 0.5233 9 O1 -0.7443 -2.1760 -1.0211 O.2 1 <0> -0.4540 10 C8 0.1525 -4.2725 -0.4122 C.3 1 <0> 0.0987 11 Cl1 -1.3739 -4.8924 -1.1447 Cl 1 <0> -0.0299 12 Cl2 1.5657 -4.9571 -1.2983 Cl 1 <0> -0.0591 13 Cl3 0.2322 -4.7672 1.3198 Cl 1 <0> -0.0573 14 O2 1.1465 3.4461 0.0299 O.3 1 <0> -0.4973 15 H1 -0.9021 -0.5631 0.3274 H 1 <0> 0.1399 16 H2 -0.9405 1.8974 0.3453 H 1 <0> 0.1368 17 H3 3.2805 1.9701 -0.3173 H 1 <0> 0.1375 18 H4 3.3205 -0.4904 -0.3396 H 1 <0> 0.1350 19 H5 2.0069 -2.5584 0.3211 H 1 <0> 0.4184 20 H6 1.2780 3.8338 0.9060 H 1 <0> 0.3928 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 18 1 12 6 7 1 13 7 8 am 14 7 19 1 15 8 9 2 16 8 10 1 17 10 11 1 18 10 12 1 19 10 13 1 20 14 20 1 @MOLECULE ZINC00056545 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2070 1.7507 0.2132 C.3 1 <0> -0.1386 2 C2 -0.0784 0.2306 0.0957 C.3 1 <0> -0.0236 3 C3 0.7109 -0.1934 -1.1624 C.3 1 <0> -0.1355 4 C4 2.1236 -0.4921 -0.6008 C.3 1 <0> -0.0010 5 N1 1.8402 -1.1278 0.7107 N.4 1 <0> -0.4139 6 C5 0.6940 -0.3879 1.2827 C.3 1 <0> 0.2648 7 H1 1.0301 0.3752 1.9847 H 1 <0> 0.1611 8 N2 -0.2470 -1.3286 1.8966 N.pl3 1 <0> -0.6269 9 C6 -1.4485 -1.3452 1.1829 C.ar 1 <0> 0.1724 10 C7 -1.4220 -0.4602 0.1166 C.ar 1 <0> -0.1437 11 C8 -2.5185 -0.3308 -0.7141 C.ar 1 <0> -0.0549 12 C9 -3.6583 -1.0869 -0.4856 C.ar 1 <0> 0.0868 13 C10 -3.6932 -1.9733 0.5804 C.ar 1 <0> -0.0630 14 C11 -2.5993 -2.1028 1.4093 C.ar 1 <0> -0.1339 15 O1 -4.7377 -0.9594 -1.3033 O.3 1 <0> -0.3026 16 C12 -4.6386 -1.4340 -2.5596 C.2 1 <0> 0.6434 17 O2 -3.6490 -2.0519 -2.8994 O.2 1 <0> -0.5571 18 N3 -5.6371 -1.2237 -3.4400 N.am 1 <0> -0.7049 19 C13 -5.5294 -1.7400 -4.8068 C.3 1 <0> 0.1011 20 C14 0.0318 -2.1361 3.0867 C.3 1 <0> 0.0907 21 C15 3.0090 -1.0105 1.5928 C.3 1 <0> -0.0448 22 H2 0.7864 2.1985 0.2386 H 1 <0> 0.0729 23 H3 -0.7575 2.1362 -0.6450 H 1 <0> 0.0852 24 H4 -0.7417 2.0003 1.1297 H 1 <0> 0.0759 25 H5 0.2757 -1.0881 -1.6075 H 1 <0> 0.1049 26 H6 0.7479 0.6202 -1.8869 H 1 <0> 0.1242 27 H7 2.6597 -1.1804 -1.2542 H 1 <0> 0.1395 28 H8 2.6875 0.4311 -0.4670 H 1 <0> 0.1384 29 H9 -2.4880 0.3609 -1.5429 H 1 <0> 0.1345 30 H10 -4.5795 -2.5631 0.7619 H 1 <0> 0.1459 31 H11 -2.6326 -2.7942 2.2382 H 1 <0> 0.1376 32 H12 -6.4271 -0.7305 -3.1688 H 1 <0> 0.4137 33 H13 -5.4275 -2.8249 -4.7784 H 1 <0> 0.0675 34 H14 -6.4254 -1.4738 -5.3675 H 1 <0> 0.0913 35 H15 -4.6551 -1.3055 -5.2915 H 1 <0> 0.0665 36 H16 -0.2631 -1.5829 3.9784 H 1 <0> 0.0730 37 H17 -0.5318 -3.0676 3.0340 H 1 <0> 0.0897 38 H18 1.0979 -2.3586 3.1332 H 1 <0> 0.0706 39 H19 3.2573 0.0421 1.7289 H 1 <0> 0.1242 40 H20 2.7805 -1.4580 2.5601 H 1 <0> 0.1183 41 H21 3.8564 -1.5286 1.1439 H 1 <0> 0.1260 42 H22 1.5972 -2.0985 0.5810 H 1 <0> 0.4242 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 6 1 6 2 10 1 7 2 3 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 21 1 16 5 42 1 17 6 7 1 18 6 8 1 19 8 9 1 20 8 20 1 21 9 14 ar 22 9 10 ar 23 10 11 ar 24 11 12 ar 25 11 29 1 26 12 13 ar 27 12 15 1 28 13 14 ar 29 13 30 1 30 14 31 1 31 15 16 1 32 16 17 2 33 16 18 am 34 18 19 1 35 18 32 1 36 19 33 1 37 19 34 1 38 19 35 1 39 20 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 21 41 1 @MOLECULE ZINC00156792 53 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3753 1.5283 -1.2809 C.3 1 <0> -0.1558 2 C2 -0.3588 -0.0015 -1.2969 C.3 1 <0> -0.1101 3 C3 -1.5920 -0.5325 -0.5632 C.3 1 <0> -0.1407 4 C4 -1.5758 -2.0394 -0.5790 C.2 1 <0> 0.5157 5 O1 -0.6673 -2.6304 -1.1236 O.2 1 <0> -0.5219 6 N1 -2.5708 -2.7302 0.0119 N.am 1 <0> -0.6766 7 C5 -2.6076 -4.1276 -0.0857 C.ar 1 <0> 0.1066 8 C6 -1.4206 -4.8544 -0.0889 C.ar 1 <0> -0.0464 9 C7 -1.4451 -6.2308 -0.1841 C.ar 1 <0> -0.2044 10 C8 -2.6552 -6.9019 -0.2780 C.ar 1 <0> 0.1619 11 C9 -3.8575 -6.1765 -0.2754 C.ar 1 <0> -0.1789 12 C10 -3.8232 -4.7808 -0.1727 C.ar 1 <0> -0.0626 13 C11 -5.1430 -6.8781 -0.3747 C.2 1 <0> 0.3953 14 O2 -5.1688 -8.0879 -0.4594 O.2 1 <0> -0.4415 15 C12 -6.4308 -6.0954 -0.3716 C.3 1 <0> -0.2028 16 O3 -2.6771 -8.2550 -0.3724 O.3 1 <0> -0.2708 17 C13 -1.4156 -8.9261 -0.3693 C.3 1 <0> 0.0224 18 C14 -1.6404 -10.4353 -0.4825 C.3 1 <0> 0.0884 19 H1 -2.3093 -10.7636 0.3130 H 1 <0> 0.1362 20 C15 -0.3000 -11.1617 -0.3541 C.3 1 <0> -0.0459 21 N2 -0.5159 -12.6107 -0.4627 N.4 1 <0> -0.5018 22 C16 0.7711 -13.3081 -0.3394 C.3 1 <0> 0.0238 23 C17 0.5331 -14.8194 -0.3275 C.3 1 <0> -0.1851 24 C18 1.6653 -12.9420 -1.5257 C.3 1 <0> -0.1864 25 O4 -2.2255 -10.7359 -1.7511 O.3 1 <0> -0.5393 26 H2 0.5032 1.9066 -1.8036 H 1 <0> 0.0611 27 H3 -1.2764 1.8872 -1.7781 H 1 <0> 0.0566 28 H4 -0.3643 1.8810 -0.2496 H 1 <0> 0.0565 29 H5 -0.3698 -0.3542 -2.3282 H 1 <0> 0.0702 30 H6 0.5423 -0.3604 -0.7998 H 1 <0> 0.0699 31 H7 -1.5810 -0.1798 0.4681 H 1 <0> 0.0999 32 H8 -2.4931 -0.1736 -1.0604 H 1 <0> 0.1005 33 H9 -3.2614 -2.2601 0.5048 H 1 <0> 0.4155 34 H10 -0.4747 -4.3381 -0.0169 H 1 <0> 0.1499 35 H11 -0.5194 -6.7870 -0.1859 H 1 <0> 0.1346 36 H12 -4.7435 -4.2155 -0.1659 H 1 <0> 0.1492 37 H13 -6.2091 -5.0313 -0.2893 H 1 <0> 0.0812 38 H14 -6.9723 -6.2830 -1.2988 H 1 <0> 0.0971 39 H15 -7.0425 -6.4056 0.4756 H 1 <0> 0.0971 40 H16 -0.8195 -8.5832 -1.2151 H 1 <0> 0.0778 41 H17 -0.8891 -8.7059 0.5593 H 1 <0> 0.0826 42 H18 0.3689 -10.8333 -1.1496 H 1 <0> 0.1401 43 H19 0.1463 -10.9324 0.6136 H 1 <0> 0.1463 44 H20 -1.1350 -12.9146 0.2737 H 1 <0> 0.4309 45 H21 1.2586 -13.0097 0.5887 H 1 <0> 0.1396 46 H22 0.0456 -15.1178 -1.2556 H 1 <0> 0.0829 47 H23 1.4880 -15.3369 -0.2360 H 1 <0> 0.1080 48 H24 -0.1039 -15.0802 0.5177 H 1 <0> 0.0831 49 H25 1.8349 -11.8653 -1.5343 H 1 <0> 0.0796 50 H26 2.6202 -13.4595 -1.4342 H 1 <0> 0.1078 51 H27 1.1778 -13.2404 -2.4539 H 1 <0> 0.0834 52 H28 -1.6836 -10.4707 -2.5069 H 1 <0> 0.3878 53 H29 -0.9290 -12.8229 -1.3585 H 1 <0> 0.4315 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 2 12 4 6 am 13 6 7 1 14 6 33 1 15 7 12 ar 16 7 8 ar 17 8 9 ar 18 8 34 1 19 9 10 ar 20 9 35 1 21 10 11 ar 22 10 16 1 23 11 12 ar 24 11 13 1 25 12 36 1 26 13 14 2 27 13 15 1 28 15 37 1 29 15 38 1 30 15 39 1 31 16 17 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 19 1 36 18 20 1 37 18 25 1 38 20 21 1 39 20 42 1 40 20 43 1 41 21 22 1 42 21 44 1 43 21 53 1 44 22 23 1 45 22 24 1 46 22 45 1 47 23 46 1 48 23 47 1 49 23 48 1 50 24 49 1 51 24 50 1 52 24 51 1 53 25 52 1 @MOLECULE ZINC00156801 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1429 1.5248 0.1032 C.3 1 <0> -0.1528 2 C2 0.1866 -0.0046 0.1022 C.3 1 <0> 0.0535 3 O1 0.6844 -0.4661 -1.1552 O.3 1 <0> -0.3164 4 C3 0.7869 -1.8116 -1.3223 C.ar 1 <0> 0.1169 5 C4 0.4103 -2.6681 -0.2981 C.ar 1 <0> -0.1886 6 C5 0.5142 -4.0347 -0.4671 C.ar 1 <0> -0.0791 7 C6 0.9958 -4.5514 -1.6625 C.ar 1 <0> 0.1070 8 C7 1.3725 -3.6936 -2.6872 C.ar 1 <0> -0.1052 9 C8 1.2628 -2.3274 -2.5189 C.ar 1 <0> -0.1329 10 N1 1.1019 -5.9379 -1.8344 N.am 1 <0> -0.6762 11 C9 0.2082 -6.7598 -1.2494 C.2 1 <0> 0.5099 12 O2 -0.7420 -6.2974 -0.6541 O.2 1 <0> -0.5027 13 C10 0.3896 -8.2534 -1.3349 C.3 1 <0> -0.1754 14 C11 -0.7537 -8.9493 -0.5936 C.3 1 <0> 0.1176 15 H1 -0.8044 -8.5755 0.4290 H 1 <0> 0.1054 16 C12 -0.5042 -10.4587 -0.5731 C.3 1 <0> -0.1873 17 O3 -1.9881 -8.6796 -1.2611 O.3 1 <0> -0.5480 18 H2 1.1473 1.9171 -0.0561 H 1 <0> 0.0665 19 H3 -0.5130 1.8700 -0.6960 H 1 <0> 0.0667 20 H4 -0.2368 1.8768 1.0623 H 1 <0> 0.0791 21 H5 0.8425 -0.3498 0.9015 H 1 <0> 0.0621 22 H6 -0.8178 -0.3969 0.2616 H 1 <0> 0.0626 23 H7 0.0361 -2.2660 0.6318 H 1 <0> 0.1310 24 H8 0.2214 -4.7013 0.3305 H 1 <0> 0.1362 25 H9 1.7475 -4.0949 -3.6171 H 1 <0> 0.1325 26 H10 1.5516 -1.6602 -3.3175 H 1 <0> 0.1353 27 H11 1.8185 -6.3061 -2.3745 H 1 <0> 0.4094 28 H12 0.3848 -8.5607 -2.3807 H 1 <0> 0.0995 29 H13 1.3401 -8.5307 -0.8791 H 1 <0> 0.1065 30 H14 0.4374 -10.6644 -0.0639 H 1 <0> 0.0678 31 H15 -1.3187 -10.9544 -0.0450 H 1 <0> 0.0697 32 H16 -0.4535 -10.8325 -1.5957 H 1 <0> 0.0600 33 H17 -2.0144 -8.9856 -2.1780 H 1 <0> 0.3694 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 23 1 13 6 7 ar 14 6 24 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 25 1 19 9 26 1 20 10 11 am 21 10 27 1 22 11 12 2 23 11 13 1 24 13 14 1 25 13 28 1 26 13 29 1 27 14 15 1 28 14 16 1 29 14 17 1 30 16 30 1 31 16 31 1 32 16 32 1 33 17 33 1 @MOLECULE ZINC00393730 30 30 0 0 0 SMALL USER_CHARGES (2S)-N-(4-ethoxyphenyl)-2-hydroxy-propanamide @ATOM 1 C1 5.9916 -0.7734 0.0697 C.3 1 <0> -0.1536 2 C2 4.7664 0.1415 0.1213 C.3 1 <0> 0.0539 3 O1 3.5819 -0.6379 -0.0565 O.3 1 <0> -0.3156 4 C3 2.3963 0.0274 -0.0366 C.ar 1 <0> 0.1188 5 C4 1.2079 -0.6685 -0.2032 C.ar 1 <0> -0.1312 6 C5 0.0035 0.0066 -0.1830 C.ar 1 <0> -0.0797 7 C6 -0.0180 1.3822 0.0044 C.ar 1 <0> 0.1071 8 C7 1.1718 2.0780 0.1716 C.ar 1 <0> -0.1029 9 C8 2.3756 1.4017 0.1508 C.ar 1 <0> -0.1898 10 N1 -1.2393 2.0685 0.0192 N.am 1 <0> -0.6702 11 C9 -2.3417 1.4719 0.5144 C.2 1 <0> 0.5149 12 O2 -2.2582 0.3792 1.0342 O.2 1 <0> -0.4959 13 C10 -3.6780 2.1625 0.4225 C.3 1 <0> 0.0898 14 H1 -3.8827 2.4210 -0.6164 H 1 <0> 0.0866 15 C11 -3.6531 3.4363 1.2696 C.3 1 <0> -0.1851 16 O3 -4.7000 1.2887 0.9062 O.3 1 <0> -0.5416 17 H2 5.9234 -1.5171 0.8636 H 1 <0> 0.0670 18 H3 6.0291 -1.2761 -0.8968 H 1 <0> 0.0669 19 H4 6.8950 -0.1788 0.2053 H 1 <0> 0.0790 20 H5 4.8345 0.8852 -0.6726 H 1 <0> 0.0621 21 H6 4.7288 0.6442 1.0878 H 1 <0> 0.0620 22 H7 1.2247 -1.7385 -0.3490 H 1 <0> 0.1358 23 H8 -0.9217 -0.5353 -0.3128 H 1 <0> 0.1413 24 H9 1.1559 3.1480 0.3174 H 1 <0> 0.1291 25 H10 3.3012 1.9429 0.2808 H 1 <0> 0.1325 26 H11 -1.2915 2.9731 -0.3271 H 1 <0> 0.4102 27 H12 -4.6197 3.9358 1.2031 H 1 <0> 0.0760 28 H13 -3.4485 3.1779 2.3085 H 1 <0> 0.0727 29 H14 -2.8736 4.1029 0.9007 H 1 <0> 0.0719 30 H15 -5.5888 1.6685 0.8764 H 1 <0> 0.3881 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 22 1 13 6 7 ar 14 6 23 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 24 1 19 9 25 1 20 10 11 am 21 10 26 1 22 11 12 2 23 11 13 1 24 13 14 1 25 13 15 1 26 13 16 1 27 15 27 1 28 15 28 1 29 15 29 1 30 16 30 1 @MOLECULE ZINC00538444 50 52 0 0 0 SMALL USER_CHARGES 1-(4-isobutoxyphenyl)-3-[4-(2-pyridyl)phenyl]-thiourea @ATOM 1 C1 -0.4363 5.4621 -3.2827 C.3 1 <0> -0.1481 2 C2 0.2442 5.4814 -1.9125 C.3 1 <0> -0.0955 3 C3 -0.4845 6.4652 -0.9950 C.3 1 <0> -0.1474 4 C4 0.1958 4.0805 -1.2993 C.3 1 <0> 0.0619 5 O1 0.9743 3.1849 -2.0955 O.3 1 <0> -0.3099 6 C5 1.0366 1.8898 -1.6857 C.ar 1 <0> 0.1415 7 C6 1.7750 0.9675 -2.4126 C.ar 1 <0> -0.1429 8 C7 1.8391 -0.3478 -1.9968 C.ar 1 <0> -0.0326 9 C8 1.1643 -0.7470 -0.8509 C.ar 1 <0> 0.0802 10 C9 0.4254 0.1768 -0.1238 C.ar 1 <0> -0.0797 11 C10 0.3622 1.4917 -0.5408 C.ar 1 <0> -0.2053 12 N1 1.2285 -2.0812 -0.4287 N.pl3 1 <0> -0.6199 13 C11 2.3845 -2.7661 -0.5330 C.2 1 <0> 0.5471 14 S1 3.8127 -1.9640 -1.0308 S.2 1 <0> -0.5860 15 N2 2.4163 -4.0824 -0.2453 N.pl3 1 <0> -0.6265 16 C12 3.6313 -4.7717 -0.2607 C.ar 1 <0> 0.1271 17 C13 4.5191 -4.5895 -1.3148 C.ar 1 <0> -0.0692 18 C14 5.7206 -5.2648 -1.3298 C.ar 1 <0> -0.0938 19 C15 6.0405 -6.1394 -0.2919 C.ar 1 <0> -0.0415 20 C16 5.1460 -6.3245 0.7617 C.ar 1 <0> -0.0755 21 C17 3.9481 -5.6430 0.7751 C.ar 1 <0> -0.1237 22 C18 7.3296 -6.8716 -0.3088 C.ar 1 <0> 0.1670 23 C19 8.2188 -6.6816 -1.3653 C.ar 1 <0> -0.1613 24 C20 9.4179 -7.3720 -1.3671 C.ar 1 <0> -0.0718 25 C21 9.6895 -8.2312 -0.3112 C.ar 1 <0> -0.1752 26 C22 8.7622 -8.3721 0.7041 C.ar 1 <0> 0.1047 27 N3 7.6298 -7.6985 0.6845 N.ar 1 <0> -0.4792 28 H1 0.0829 4.7612 -3.9364 H 1 <0> 0.0630 29 H2 -1.4747 5.1513 -3.1683 H 1 <0> 0.0538 30 H3 -0.4018 6.4602 -3.7196 H 1 <0> 0.0577 31 H4 1.2827 5.7923 -2.0270 H 1 <0> 0.0824 32 H5 0.0003 6.4790 -0.0188 H 1 <0> 0.0581 33 H6 -0.4501 7.4633 -1.4318 H 1 <0> 0.0658 34 H7 -1.5230 6.1544 -0.8806 H 1 <0> 0.0579 35 H8 -0.8370 3.7336 -1.2668 H 1 <0> 0.0630 36 H9 0.6004 4.1125 -0.2877 H 1 <0> 0.0630 37 H10 2.3034 1.2790 -3.3015 H 1 <0> 0.1373 38 H11 2.4137 -1.0659 -2.5631 H 1 <0> 0.1526 39 H12 -0.1001 -0.1330 0.7675 H 1 <0> 0.1266 40 H13 -0.2122 2.2105 0.0248 H 1 <0> 0.1323 41 H14 0.4409 -2.5121 -0.0614 H 1 <0> 0.4077 42 H15 1.5955 -4.5512 -0.0274 H 1 <0> 0.4089 43 H16 4.2689 -3.9154 -2.1207 H 1 <0> 0.1519 44 H17 6.4117 -5.1201 -2.1470 H 1 <0> 0.1330 45 H18 5.3916 -7.0016 1.5665 H 1 <0> 0.1405 46 H19 3.2548 -5.7864 1.5907 H 1 <0> 0.1277 47 H20 7.9751 -6.0052 -2.1712 H 1 <0> 0.1394 48 H21 10.1265 -7.2455 -2.1722 H 1 <0> 0.1375 49 H22 10.6164 -8.7848 -0.2836 H 1 <0> 0.1366 50 H23 8.9707 -9.0398 1.5270 H 1 <0> 0.1586 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 4 1 7 2 31 1 8 3 32 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 6 11 ar 16 6 7 ar 17 7 8 ar 18 7 37 1 19 8 9 ar 20 8 38 1 21 9 10 ar 22 9 12 1 23 10 11 ar 24 10 39 1 25 11 40 1 26 12 13 1 27 12 41 1 28 13 14 2 29 13 15 1 30 15 16 1 31 15 42 1 32 16 21 ar 33 16 17 ar 34 17 18 ar 35 17 43 1 36 18 19 ar 37 18 44 1 38 19 20 ar 39 19 22 1 40 20 21 ar 41 20 45 1 42 21 46 1 43 22 27 ar 44 22 23 ar 45 23 24 ar 46 23 47 1 47 24 25 ar 48 24 48 1 49 25 26 ar 50 25 49 1 51 26 27 ar 52 26 50 1 @MOLECULE ZINC00538476 43 45 0 0 0 SMALL USER_CHARGES 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]-phenyl]-1,3,5-triazinane-2,4,6-trione @ATOM 1 C1 -0.2236 5.5693 0.1272 C.3 1 <0> -0.1086 2 C2 -0.0600 4.0755 0.0138 C.ar 1 <0> -0.0944 3 C3 1.2035 3.5225 -0.0537 C.ar 1 <0> -0.0521 4 C4 1.3540 2.1466 -0.1576 C.ar 1 <0> 0.1009 5 C5 0.2341 1.3268 -0.1937 C.ar 1 <0> -0.0528 6 C6 -1.0289 1.8807 -0.1314 C.ar 1 <0> -0.1785 7 C7 -1.1790 3.2560 -0.0222 C.ar 1 <0> 0.1387 8 O1 -2.4226 3.8008 0.0438 O.3 1 <0> -0.2469 9 C8 -3.4858 2.9568 0.1234 C.ar 1 <0> 0.0916 10 C9 -4.2786 2.7333 -0.9931 C.ar 1 <0> -0.0946 11 C10 -5.3556 1.8728 -0.9145 C.ar 1 <0> -0.1066 12 C11 -5.6512 1.2385 0.2856 C.ar 1 <0> -0.1050 13 C12 -4.8599 1.4671 1.4044 C.ar 1 <0> -0.0667 14 C13 -3.7805 2.3242 1.3226 C.ar 1 <0> -0.1099 15 S1 -7.0286 0.1444 0.3886 S.3 1 <0> -0.0133 16 C14 -7.7345 0.1690 -1.2822 C.3 1 <0> 0.4507 17 F1 -6.7762 -0.2748 -2.1999 F 1 <0> -0.1623 18 F2 -8.8506 -0.6732 -1.3294 F 1 <0> -0.1423 19 F3 -8.1210 1.4740 -1.6060 F 1 <0> -0.1617 20 N1 2.6380 1.5842 -0.2258 N.am 1 <0> -0.5128 21 C15 3.0939 0.8208 0.7870 C.2 1 <0> 0.7022 22 O2 2.3934 0.6198 1.7594 O.2 1 <0> -0.4941 23 N2 4.3270 0.2807 0.7215 N.am 1 <0> -0.6620 24 H1 4.6655 -0.2852 1.4732 H 1 <0> 0.4613 25 C16 5.1038 0.5033 -0.3571 C.2 1 <0> 0.7038 26 O3 6.2156 0.0164 -0.4162 O.2 1 <0> -0.5054 27 N3 4.6477 1.2663 -1.3701 N.am 1 <0> -0.5619 28 C17 3.4130 1.8029 -1.3066 C.2 1 <0> 0.6982 29 O4 3.0000 2.4872 -2.2219 O.2 1 <0> -0.4896 30 C18 5.4922 1.5087 -2.5424 C.3 1 <0> 0.0891 31 H2 -0.2848 6.0049 -0.8701 H 1 <0> 0.0760 32 H3 -1.1366 5.7941 0.6785 H 1 <0> 0.0759 33 H4 0.6324 5.9895 0.6553 H 1 <0> 0.0702 34 H5 2.0745 4.1604 -0.0253 H 1 <0> 0.1375 35 H6 0.3509 0.2562 -0.2750 H 1 <0> 0.1328 36 H7 -1.9002 1.2433 -0.1636 H 1 <0> 0.1397 37 H8 -4.0510 3.2297 -1.9249 H 1 <0> 0.1449 38 H9 -5.9699 1.6955 -1.7849 H 1 <0> 0.1336 39 H10 -5.0891 0.9747 2.3379 H 1 <0> 0.1443 40 H11 -3.1652 2.5020 2.1922 H 1 <0> 0.1458 41 H12 6.4454 0.9952 -2.4160 H 1 <0> 0.1099 42 H13 4.9921 1.1321 -3.4347 H 1 <0> 0.0872 43 H14 5.6676 2.5793 -2.6488 H 1 <0> 0.0874 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 34 1 9 4 5 ar 10 4 20 1 11 5 6 ar 12 5 35 1 13 6 7 ar 14 6 36 1 15 7 8 1 16 8 9 1 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 37 1 21 11 12 ar 22 11 38 1 23 12 13 ar 24 12 15 1 25 13 14 ar 26 13 39 1 27 14 40 1 28 15 16 1 29 16 17 1 30 16 18 1 31 16 19 1 32 20 28 am 33 20 21 am 34 21 22 2 35 21 23 am 36 23 24 1 37 23 25 am 38 25 26 2 39 25 27 am 40 27 28 am 41 27 30 1 42 28 29 2 43 30 41 1 44 30 42 1 45 30 43 1 @MOLECULE ZINC00538582 60 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0088 1.4871 0.0744 C.3 1 <0> -0.1799 2 C2 0.0330 -0.0427 0.0604 C.3 1 <0> 0.0548 3 C3 0.7819 -0.5522 1.2935 C.3 1 <0> -0.1793 4 C4 -1.4011 -0.5755 0.0784 C.3 1 <0> -0.1775 5 N1 0.7140 -0.5106 -1.1541 N.4 1 <0> -0.4975 6 C5 2.0910 0.0011 -1.1714 C.3 1 <0> -0.0517 7 C6 2.8003 -0.4863 -2.4364 C.3 1 <0> 0.0879 8 H1 2.2668 -0.1233 -3.3149 H 1 <0> 0.1349 9 C7 4.2344 0.0466 -2.4544 C.3 1 <0> 0.0301 10 O1 4.8597 -0.3103 -3.6887 O.3 1 <0> -0.3023 11 C8 6.1469 0.0900 -3.8670 C.ar 1 <0> 0.1008 12 C9 6.7945 0.8063 -2.8711 C.ar 1 <0> -0.1878 13 C10 8.1017 1.2132 -3.0516 C.ar 1 <0> -0.0796 14 C11 8.7680 0.9049 -4.2299 C.ar 1 <0> 0.1395 15 C12 8.1195 0.1876 -5.2261 C.ar 1 <0> -0.1051 16 C13 6.8138 -0.2229 -5.0424 C.ar 1 <0> -0.1229 17 N2 10.0946 1.3179 -4.4139 N.am 1 <0> -0.6877 18 C14 10.5089 2.4978 -3.9112 C.2 1 <0> 0.7057 19 O2 9.7569 3.1648 -3.2270 O.2 1 <0> -0.5753 20 N3 11.7567 2.9384 -4.1668 N.am 1 <0> -0.7357 21 C15 12.2070 4.2209 -3.6204 C.3 1 <0> 0.1630 22 C16 11.7738 5.3532 -4.5537 C.3 1 <0> -0.1298 23 C17 12.2441 6.6926 -3.9830 C.3 1 <0> -0.1175 24 C18 13.7692 6.6876 -3.8608 C.3 1 <0> -0.1241 25 C19 14.2024 5.5553 -2.9275 C.3 1 <0> -0.1163 26 C20 13.7321 4.2159 -3.4982 C.3 1 <0> -0.1273 27 O3 2.8228 -1.9150 -2.4494 O.3 1 <0> -0.5435 28 H2 1.0305 1.8667 0.0616 H 1 <0> 0.0815 29 H3 -0.5247 1.8501 -0.8041 H 1 <0> 0.0838 30 H4 -0.4965 1.8343 0.9756 H 1 <0> 0.1072 31 H5 0.2765 -0.2050 2.1947 H 1 <0> 0.1072 32 H6 0.7991 -1.6420 1.2836 H 1 <0> 0.0834 33 H7 1.8035 -0.1725 1.2807 H 1 <0> 0.0809 34 H8 -1.9346 -0.2126 -0.8000 H 1 <0> 0.0833 35 H9 -1.3839 -1.6654 0.0685 H 1 <0> 0.0832 36 H10 -1.9065 -0.2284 0.9796 H 1 <0> 0.1075 37 H11 0.7300 -1.5194 -1.1633 H 1 <0> 0.4315 38 H12 2.0737 1.0909 -1.1614 H 1 <0> 0.1483 39 H13 2.6245 -0.3619 -0.2929 H 1 <0> 0.1413 40 H14 4.2200 1.1320 -2.3549 H 1 <0> 0.0810 41 H15 4.7935 -0.3868 -1.6251 H 1 <0> 0.0759 42 H16 6.2760 1.0461 -1.9545 H 1 <0> 0.1261 43 H17 8.6055 1.7715 -2.2764 H 1 <0> 0.1467 44 H18 8.6373 -0.0526 -6.1429 H 1 <0> 0.1368 45 H19 6.3106 -0.7845 -5.8156 H 1 <0> 0.1372 46 H20 10.7145 0.7546 -4.9030 H 1 <0> 0.4090 47 H21 12.3566 2.4063 -4.7126 H 1 <0> 0.3984 48 H22 11.7642 4.3719 -2.6359 H 1 <0> 0.0899 49 H23 12.2167 5.2021 -5.5381 H 1 <0> 0.0638 50 H24 10.6873 5.3568 -4.6407 H 1 <0> 0.0666 51 H25 11.9355 7.4993 -4.6479 H 1 <0> 0.0663 52 H26 11.8013 6.8437 -2.9985 H 1 <0> 0.0645 53 H27 14.2121 6.5365 -4.8453 H 1 <0> 0.0638 54 H28 14.1043 7.6418 -3.4543 H 1 <0> 0.0663 55 H29 15.2889 5.5517 -2.8405 H 1 <0> 0.0700 56 H30 13.7596 5.7064 -1.9431 H 1 <0> 0.0658 57 H31 14.0407 3.4092 -2.8333 H 1 <0> 0.0694 58 H32 14.1750 4.0648 -4.4827 H 1 <0> 0.0694 59 H33 3.2828 -2.3080 -1.6950 H 1 <0> 0.3893 60 H34 0.2202 -0.1745 -1.9673 H 1 <0> 0.4289 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 31 1 9 3 32 1 10 3 33 1 11 4 34 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 37 1 16 5 60 1 17 6 7 1 18 6 38 1 19 6 39 1 20 7 8 1 21 7 9 1 22 7 27 1 23 9 10 1 24 9 40 1 25 9 41 1 26 10 11 1 27 11 16 ar 28 11 12 ar 29 12 13 ar 30 12 42 1 31 13 14 ar 32 13 43 1 33 14 15 ar 34 14 17 1 35 15 16 ar 36 15 44 1 37 16 45 1 38 17 18 am 39 17 46 1 40 18 19 2 41 18 20 am 42 20 21 1 43 20 47 1 44 21 26 1 45 21 22 1 46 21 48 1 47 22 23 1 48 22 49 1 49 22 50 1 50 23 24 1 51 23 51 1 52 23 52 1 53 24 25 1 54 24 53 1 55 24 54 1 56 25 26 1 57 25 55 1 58 25 56 1 59 26 57 1 60 26 58 1 61 27 59 1 @MOLECULE ZINC00596731 57 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4994 0.4903 -2.1864 C.3 1 <0> -0.0521 2 N1 -0.4707 -0.9342 -1.8289 N.4 1 <0> -0.3882 3 C2 -1.8256 -1.4924 -1.9320 C.3 1 <0> -0.0160 4 C3 -2.2848 -1.4504 -3.3909 C.3 1 <0> -0.1003 5 C4 -3.6747 -2.0230 -3.4967 C.ar 1 <0> -0.1007 6 C5 -3.8480 -3.3772 -3.7166 C.ar 1 <0> -0.0984 7 C6 -5.1204 -3.9053 -3.8141 C.ar 1 <0> -0.0986 8 C7 -6.2268 -3.0744 -3.6910 C.ar 1 <0> 0.1397 9 C8 -6.0491 -1.7145 -3.4701 C.ar 1 <0> -0.1150 10 C9 -4.7740 -1.1940 -3.3680 C.ar 1 <0> -0.1019 11 N2 -7.5151 -3.6051 -3.7895 N.pl3 1 <0> -1.0704 12 S1 -8.1372 -4.5050 -2.5464 S.o2 1 <0> 2.6064 13 O1 -9.4433 -4.8633 -2.9763 O.2 1 <0> -0.9434 14 O2 -7.1576 -5.5035 -2.2960 O.2 1 <0> -0.9464 15 C10 -8.2336 -3.3587 -1.1438 C.3 1 <0> -0.6696 16 C11 0.0169 -1.0836 -0.4512 C.3 1 <0> -0.0005 17 C12 0.1940 -2.5692 -0.1312 C.3 1 <0> 0.0217 18 O3 1.2164 -3.1176 -0.9655 O.3 1 <0> -0.3262 19 C13 1.5004 -4.4381 -0.8070 C.ar 1 <0> 0.1214 20 C14 0.8044 -5.1894 0.1285 C.ar 1 <0> -0.1932 21 C15 1.0922 -6.5304 0.2901 C.ar 1 <0> -0.0599 22 C16 2.0787 -7.1267 -0.4842 C.ar 1 <0> 0.1018 23 C17 2.7750 -6.3738 -1.4205 C.ar 1 <0> -0.0773 24 C18 2.4820 -5.0342 -1.5848 C.ar 1 <0> -0.1345 25 N3 2.3712 -8.4853 -0.3208 N.pl3 1 <0> -1.0664 26 S2 1.3226 -9.6327 -0.8920 S.o2 1 <0> 2.6069 27 O4 1.9108 -10.8743 -0.5293 O.2 1 <0> -0.9453 28 O5 0.0541 -9.2537 -0.3756 O.2 1 <0> -0.9485 29 C19 1.3486 -9.4319 -2.6947 C.3 1 <0> -0.6702 30 H1 0.4818 0.9298 -2.0070 H 1 <0> 0.1266 31 H2 -0.7574 0.5953 -3.2402 H 1 <0> 0.1268 32 H3 -1.2440 1.0029 -1.5772 H 1 <0> 0.1243 33 H4 -1.8209 -2.5247 -1.5822 H 1 <0> 0.1319 34 H5 -2.5085 -0.9041 -1.3191 H 1 <0> 0.1348 35 H6 -2.2895 -0.4181 -3.7407 H 1 <0> 0.0986 36 H7 -1.6018 -2.0386 -4.0038 H 1 <0> 0.0979 37 H8 -2.9874 -4.0226 -3.8127 H 1 <0> 0.1325 38 H9 -5.2551 -4.9629 -3.9863 H 1 <0> 0.1445 39 H10 -6.9072 -1.0657 -3.3742 H 1 <0> 0.1371 40 H11 -4.6352 -0.1375 -3.1919 H 1 <0> 0.1313 41 H12 -8.0453 -3.4464 -4.5861 H 1 <0> 0.4303 42 H13 -8.9499 -2.5686 -1.3689 H 1 <0> 0.1327 43 H14 -8.5567 -3.8994 -0.2542 H 1 <0> 0.1357 44 H15 -7.2521 -2.9194 -0.9654 H 1 <0> 0.1247 45 H16 0.9742 -0.5728 -0.3472 H 1 <0> 0.1449 46 H17 -0.7049 -0.6467 0.2390 H 1 <0> 0.1504 47 H18 0.4781 -2.6841 0.9149 H 1 <0> 0.1118 48 H19 -0.7437 -3.0943 -0.3128 H 1 <0> 0.0891 49 H20 0.0374 -4.7254 0.7309 H 1 <0> 0.1351 50 H21 0.5504 -7.1151 1.0188 H 1 <0> 0.1460 51 H22 3.5424 -6.8368 -2.0231 H 1 <0> 0.1439 52 H23 3.0202 -4.4496 -2.3162 H 1 <0> 0.1403 53 H24 3.1883 -8.7551 0.1271 H 1 <0> 0.4286 54 H25 2.3413 -9.6760 -3.0731 H 1 <0> 0.1325 55 H26 0.6138 -10.0991 -3.1452 H 1 <0> 0.1349 56 H27 1.1065 -8.4000 -2.9488 H 1 <0> 0.1256 57 H28 0.1448 -1.4267 -2.4587 H 1 <0> 0.4323 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 16 1 7 2 57 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 10 ar 15 5 6 ar 16 6 7 ar 17 6 37 1 18 7 8 ar 19 7 38 1 20 8 9 ar 21 8 11 1 22 9 10 ar 23 9 39 1 24 10 40 1 25 11 12 1 26 11 41 1 27 12 13 2 28 12 14 2 29 12 15 1 30 15 42 1 31 15 43 1 32 15 44 1 33 16 17 1 34 16 45 1 35 16 46 1 36 17 18 1 37 17 47 1 38 17 48 1 39 18 19 1 40 19 24 ar 41 19 20 ar 42 20 21 ar 43 20 49 1 44 21 22 ar 45 21 50 1 46 22 23 ar 47 22 25 1 48 23 24 ar 49 23 51 1 50 24 52 1 51 25 26 1 52 25 53 1 53 26 27 2 54 26 28 2 55 26 29 1 56 29 54 1 57 29 55 1 58 29 56 1 @MOLECULE ZINC00596731 56 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6880 1.5994 0.0834 C.3 1 <0> -0.0488 2 N1 -0.6430 0.1324 0.0209 N.4 1 <0> -0.3886 3 C2 0.0793 -0.3855 1.1906 C.3 1 <0> -0.0176 4 C3 -0.7072 -0.0585 2.4616 C.3 1 <0> -0.0677 5 C4 0.0338 -0.5898 3.6615 C.ar 1 <0> -0.2375 6 C5 -0.2116 -1.8744 4.1106 C.ar 1 <0> -0.0650 7 C6 0.4656 -2.3645 5.2099 C.ar 1 <0> -0.1846 8 C7 1.3943 -1.5653 5.8646 C.ar 1 <0> 0.2996 9 C8 1.6383 -0.2753 5.4108 C.ar 1 <0> -0.2576 10 C9 0.9617 0.2065 4.3075 C.ar 1 <0> -0.0512 11 N2 2.0807 -2.0576 6.9770 N.2 1 <0> -1.0922 12 S1 3.1873 -1.1033 7.7561 S.o2 1 <0> 2.5306 13 O1 4.2108 -0.8776 6.7966 O.2 1 <0> -1.0287 14 O2 2.4294 -0.0194 8.2756 O.2 1 <0> -1.0267 15 C10 3.8172 -2.1314 9.1114 C.3 1 <0> -0.6365 16 C11 0.0490 -0.2845 -1.2060 C.3 1 <0> 0.0005 17 C12 -0.0420 -1.8049 -1.3514 C.3 1 <0> 0.0218 18 O3 -1.4085 -2.1860 -1.5228 O.3 1 <0> -0.3255 19 C13 -1.6657 -3.5136 -1.6676 C.ar 1 <0> 0.1278 20 C14 -0.6238 -4.4286 -1.6391 C.ar 1 <0> -0.1926 21 C15 -0.8840 -5.7770 -1.7861 C.ar 1 <0> -0.0581 22 C16 -2.1894 -6.2165 -1.9624 C.ar 1 <0> 0.0957 23 C17 -3.2320 -5.2998 -1.9908 C.ar 1 <0> -0.0781 24 C18 -2.9705 -3.9523 -1.8380 C.ar 1 <0> -0.1366 25 N3 -2.4540 -7.5825 -2.1119 N.pl3 1 <0> -1.0654 26 S2 -2.3923 -8.5866 -0.7965 S.o2 1 <0> 2.6067 27 O4 -2.6814 -9.8786 -1.3127 O.2 1 <0> -0.9503 28 O5 -1.1366 -8.3131 -0.1901 O.2 1 <0> -0.9461 29 C19 -3.7410 -8.0278 0.2802 C.3 1 <0> -0.6701 30 H1 0.3237 1.9896 0.1937 H 1 <0> 0.1223 31 H2 -1.1296 1.9887 -0.8340 H 1 <0> 0.1194 32 H3 -1.2917 1.9083 0.9367 H 1 <0> 0.1272 33 H4 0.1902 -1.4661 1.0999 H 1 <0> 0.1272 34 H5 1.0645 0.0777 1.2436 H 1 <0> 0.1306 35 H6 -0.8181 1.0221 2.5522 H 1 <0> 0.0786 36 H7 -1.6924 -0.5217 2.4085 H 1 <0> 0.0779 37 H8 -0.9340 -2.4951 3.6013 H 1 <0> 0.1017 38 H9 0.2733 -3.3678 5.5603 H 1 <0> 0.1145 39 H10 2.3594 0.3487 5.9178 H 1 <0> 0.1049 40 H11 1.1541 1.2078 3.9515 H 1 <0> 0.0989 41 H12 4.2776 -3.0305 8.7017 H 1 <0> 0.1173 42 H13 4.5591 -1.5697 9.6790 H 1 <0> 0.1056 43 H14 2.9935 -2.4119 9.7679 H 1 <0> 0.1177 44 H15 -0.4198 0.1916 -2.0672 H 1 <0> 0.1383 45 H16 1.0961 0.0132 -1.1516 H 1 <0> 0.1484 46 H17 0.5353 -2.1220 -2.2198 H 1 <0> 0.1084 47 H18 0.3581 -2.2801 -0.4557 H 1 <0> 0.0935 48 H19 0.3915 -4.0865 -1.5023 H 1 <0> 0.1368 49 H20 -0.0725 -6.4893 -1.7643 H 1 <0> 0.1445 50 H21 -4.2475 -5.6408 -2.1279 H 1 <0> 0.1417 51 H22 -3.7817 -3.2395 -1.8553 H 1 <0> 0.1397 52 H23 -2.6735 -7.9412 -2.9860 H 1 <0> 0.4264 53 H24 -4.6963 -8.1959 -0.2170 H 1 <0> 0.1308 54 H25 -3.7148 -8.5870 1.2155 H 1 <0> 0.1347 55 H26 -3.6224 -6.9646 0.4892 H 1 <0> 0.1279 56 H27 -1.5834 -0.2332 0.0174 H 1 <0> 0.4282 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 16 1 7 2 56 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 10 ar 15 5 6 ar 16 6 7 ar 17 6 37 1 18 7 8 ar 19 7 38 1 20 8 9 ar 21 8 11 1 22 9 10 ar 23 9 39 1 24 10 40 1 25 11 12 1 26 12 13 2 27 12 14 2 28 12 15 1 29 15 41 1 30 15 42 1 31 15 43 1 32 16 17 1 33 16 44 1 34 16 45 1 35 17 18 1 36 17 46 1 37 17 47 1 38 18 19 1 39 19 24 ar 40 19 20 ar 41 20 21 ar 42 20 48 1 43 21 22 ar 44 21 49 1 45 22 23 ar 46 22 25 1 47 23 24 ar 48 23 50 1 49 24 51 1 50 25 26 1 51 25 52 1 52 26 27 2 53 26 28 2 54 26 29 1 55 29 53 1 56 29 54 1 57 29 55 1 @MOLECULE ZINC00598852 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5429 1.5070 0.0182 C.3 1 <0> -0.1671 2 C2 0.5454 0.0000 0.0096 C.ar 1 <0> 0.0307 3 C3 0.6980 -0.6802 -1.1634 C.ar 1 <0> -0.1172 4 C4 0.7027 -2.0714 -1.1869 C.ar 1 <0> 0.0047 5 C5 0.5547 -2.7939 -0.0399 C.ar 1 <0> -0.1547 6 C6 0.3958 -2.1272 1.1822 C.ar 1 <0> 0.2100 7 C7 0.3970 -0.7113 1.2046 C.ar 1 <0> -0.1916 8 C8 0.2398 -0.0587 2.4533 C.ar 1 <0> 0.5718 9 N1 0.1047 -0.8049 3.5395 N.ar 1 <0> -0.5815 10 C9 0.1146 -2.1336 3.4740 C.ar 1 <0> 0.6862 11 N2 0.2462 -2.7915 2.3381 N.ar 1 <0> -0.5785 12 N3 -0.0306 -2.8556 4.6447 N.pl3 1 <0> -0.7851 13 N4 0.2283 1.3172 2.5352 N.pl3 1 <0> -0.8075 14 C10 0.8631 0.0856 -2.4507 C.3 1 <0> 0.1601 15 N5 2.2497 0.5425 -2.5728 N.pl3 1 <0> -0.7426 16 C11 2.6471 1.2801 -3.6932 C.ar 1 <0> 0.2787 17 C12 1.7259 1.5838 -4.6864 C.ar 1 <0> -0.3075 18 C13 2.1190 2.3146 -5.7968 C.ar 1 <0> 0.1942 19 C14 3.4355 2.7433 -5.9156 C.ar 1 <0> -0.0188 20 C15 4.3571 2.4389 -4.9210 C.ar 1 <0> 0.1949 21 C16 3.9612 1.7128 -3.8085 C.ar 1 <0> -0.3034 22 O1 5.6456 2.8580 -5.0364 O.3 1 <0> -0.2978 23 C17 6.5387 2.5092 -3.9768 C.3 1 <0> 0.0256 24 O2 3.8225 3.4609 -7.0064 O.3 1 <0> -0.3094 25 C18 3.7098 4.8829 -6.9209 C.3 1 <0> 0.0337 26 O3 1.2165 2.6116 -6.7698 O.3 1 <0> -0.2977 27 C19 -0.1189 2.1387 -6.5823 C.3 1 <0> 0.0256 28 H1 1.5373 1.8705 0.2774 H 1 <0> 0.0979 29 H2 0.2676 1.8755 -0.9700 H 1 <0> 0.0999 30 H3 -0.1779 1.8650 0.7533 H 1 <0> 0.1021 31 H4 0.8251 -2.5869 -2.1281 H 1 <0> 0.1583 32 H5 0.5597 -3.8734 -0.0733 H 1 <0> 0.1603 33 H6 -0.1367 -2.3923 5.4903 H 1 <0> 0.4460 34 H7 -0.0263 -3.8253 4.6202 H 1 <0> 0.4316 35 H8 -0.4142 1.7635 3.1087 H 1 <0> 0.4288 36 H9 0.8626 1.8391 2.0193 H 1 <0> 0.4358 37 H10 0.6185 -0.5620 -3.2927 H 1 <0> 0.0808 38 H11 0.1955 0.9472 -2.4491 H 1 <0> 0.0823 39 H12 2.8922 0.3335 -1.8768 H 1 <0> 0.4012 40 H13 0.7028 1.2503 -4.5941 H 1 <0> 0.1330 41 H14 4.6763 1.4800 -3.0333 H 1 <0> 0.1322 42 H15 7.5314 2.9038 -4.1935 H 1 <0> 0.1049 43 H16 6.1753 2.9338 -3.0409 H 1 <0> 0.0557 44 H17 6.5905 1.4241 -3.8876 H 1 <0> 0.0576 45 H18 4.3243 5.2472 -6.0976 H 1 <0> 0.0423 46 H19 4.0502 5.3312 -7.8543 H 1 <0> 0.0924 47 H20 2.6690 5.1550 -6.7455 H 1 <0> 0.0423 48 H21 -0.5282 2.5607 -5.6645 H 1 <0> 0.0553 49 H22 -0.7344 2.4437 -7.4286 H 1 <0> 0.1049 50 H23 -0.1125 1.0511 -6.5109 H 1 <0> 0.0571 51 H24 0.2468 -3.7615 2.3402 H 1 <0> 0.4417 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 31 1 11 5 6 ar 12 5 32 1 13 6 11 ar 14 6 7 ar 15 7 8 ar 16 8 9 ar 17 8 13 1 18 9 10 ar 19 10 11 ar 20 10 12 1 21 11 51 1 22 12 33 1 23 12 34 1 24 13 35 1 25 13 36 1 26 14 15 1 27 14 37 1 28 14 38 1 29 15 16 1 30 15 39 1 31 16 21 ar 32 16 17 ar 33 17 18 ar 34 17 40 1 35 18 19 ar 36 18 26 1 37 19 20 ar 38 19 24 1 39 20 21 ar 40 20 22 1 41 21 41 1 42 22 23 1 43 23 42 1 44 23 43 1 45 23 44 1 46 24 25 1 47 25 45 1 48 25 46 1 49 25 47 1 50 26 27 1 51 27 48 1 52 27 49 1 53 27 50 1 @MOLECULE ZINC00607214 47 49 0 0 0 SMALL USER_CHARGES 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-pyrazol-3-yl]-N-hydroxy-N-methyl-propanamide @ATOM 1 C1 -5.5657 -3.5981 -5.7010 C.3 1 <0> 0.0664 2 N1 -4.8470 -2.5672 -4.9481 N.am 1 <0> -0.4822 3 C2 -5.0427 -2.4429 -3.6204 C.2 1 <0> 0.5419 4 O1 -5.8138 -3.1844 -3.0490 O.2 1 <0> -0.5251 5 C3 -4.3033 -1.3825 -2.8458 C.3 1 <0> -0.1233 6 C4 -4.7036 -1.4559 -1.3709 C.3 1 <0> -0.0253 7 C5 -3.9642 -0.3955 -0.5964 C.2 1 <0> 0.0817 8 C6 -4.5502 0.5802 0.2102 C.2 1 <0> -0.2338 9 C7 -3.5478 1.3440 0.7396 C.2 1 <0> 0.1223 10 N2 -2.3673 0.8528 0.2605 N.pl3 1 <0> -0.3162 11 N3 -2.6646 -0.2362 -0.5688 N.2 1 <0> -0.2712 12 C8 -1.0876 1.3459 0.5512 C.ar 1 <0> 0.1027 13 C9 -0.1632 1.5233 -0.4697 C.ar 1 <0> -0.0621 14 C10 1.0952 2.0139 -0.1835 C.ar 1 <0> -0.1374 15 C11 1.4380 2.3247 1.1245 C.ar 1 <0> 0.1372 16 C12 0.5165 2.1427 2.1457 C.ar 1 <0> -0.1929 17 C13 -0.7423 1.6526 1.8608 C.ar 1 <0> -0.0723 18 O2 2.6770 2.8082 1.4056 O.3 1 <0> -0.3119 19 C14 2.9618 3.1069 2.7737 C.3 1 <0> 0.0237 20 C15 -3.7117 2.4915 1.6584 C.ar 1 <0> -0.0320 21 C16 -2.7443 3.4960 1.7039 C.ar 1 <0> -0.0938 22 C17 -2.9051 4.5665 2.5590 C.ar 1 <0> -0.1068 23 C18 -4.0184 4.6398 3.3790 C.ar 1 <0> -0.0255 24 C19 -4.9791 3.6433 3.3420 C.ar 1 <0> -0.1075 25 C20 -4.8316 2.5708 2.4871 C.ar 1 <0> -0.0766 26 Cl1 -4.2103 5.9861 4.4582 Cl 1 <0> -0.0631 27 O3 -3.9467 -1.7015 -5.6152 O.3 1 <0> -0.3277 28 H1 -6.5103 -3.1917 -6.0627 H 1 <0> 0.0653 29 H2 -4.9596 -3.9181 -6.5485 H 1 <0> 0.0787 30 H3 -5.7622 -4.4515 -5.0520 H 1 <0> 0.0945 31 H4 -4.5570 -0.3994 -3.2426 H 1 <0> 0.0985 32 H5 -3.2298 -1.5462 -2.9396 H 1 <0> 0.1035 33 H6 -4.4499 -2.4389 -0.9742 H 1 <0> 0.0915 34 H7 -5.7771 -1.2922 -1.2772 H 1 <0> 0.0941 35 H8 -5.6078 0.7068 0.3884 H 1 <0> 0.1567 36 H9 -0.4300 1.2818 -1.4879 H 1 <0> 0.1408 37 H10 1.8130 2.1555 -0.9779 H 1 <0> 0.1429 38 H11 0.7839 2.3848 3.1637 H 1 <0> 0.1398 39 H12 -1.4597 1.5116 2.6557 H 1 <0> 0.1328 40 H13 2.2639 3.8630 3.1335 H 1 <0> 0.0587 41 H14 2.8577 2.2021 3.3725 H 1 <0> 0.0584 42 H15 3.9812 3.4836 2.8587 H 1 <0> 0.1042 43 H16 -1.8732 3.4374 1.0683 H 1 <0> 0.1363 44 H17 -2.1592 5.3468 2.5919 H 1 <0> 0.1378 45 H18 -5.8455 3.7058 3.9838 H 1 <0> 0.1412 46 H19 -5.5811 1.7938 2.4595 H 1 <0> 0.1414 47 H20 -3.8728 -1.8670 -6.5650 H 1 <0> 0.3935 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 am 6 2 27 1 7 3 4 2 8 3 5 1 9 5 6 1 10 5 31 1 11 5 32 1 12 6 7 1 13 6 33 1 14 6 34 1 15 7 11 2 16 7 8 1 17 8 9 2 18 8 35 1 19 9 10 1 20 9 20 1 21 10 11 1 22 10 12 1 23 12 17 ar 24 12 13 ar 25 13 14 ar 26 13 36 1 27 14 15 ar 28 14 37 1 29 15 16 ar 30 15 18 1 31 16 17 ar 32 16 38 1 33 17 39 1 34 18 19 1 35 19 40 1 36 19 41 1 37 19 42 1 38 20 25 ar 39 20 21 ar 40 21 22 ar 41 21 43 1 42 22 23 ar 43 22 44 1 44 23 24 ar 45 23 26 1 46 24 25 ar 47 24 45 1 48 25 46 1 49 27 47 1 @MOLECULE ZINC00608172 48 50 0 0 0 SMALL USER_CHARGES 4-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol @ATOM 1 C1 1.9557 -0.0038 3.1204 C.3 1 <0> -0.1855 2 C2 1.6666 1.4944 3.0072 C.3 1 <0> -0.0121 3 C3 3.8709 1.8358 2.0653 C.3 1 <0> -0.0122 4 C4 4.3868 2.7293 3.1951 C.3 1 <0> -0.1878 5 C5 1.9684 1.5041 0.6049 C.3 1 <0> 0.0504 6 C6 0.6169 2.0791 0.2673 C.ar 1 <0> -0.1530 7 C7 -0.5168 1.3015 0.3996 C.ar 1 <0> -0.1089 8 C8 -1.7613 1.8296 0.0826 C.ar 1 <0> 0.1662 9 C9 -1.8660 3.1433 -0.3564 C.ar 1 <0> -0.1024 10 C10 -0.7316 3.9192 -0.4880 C.ar 1 <0> -0.1098 11 C11 0.5121 3.3889 -0.1765 C.ar 1 <0> 0.1064 12 O1 1.6289 4.1537 -0.3070 O.3 1 <0> -0.5043 13 N1 -2.9100 1.0404 0.2104 N.pl3 1 <0> -0.6690 14 C12 -3.8965 1.0892 -0.7629 C.ar 1 <0> 0.2473 15 C13 -3.7025 1.7901 -1.9436 C.ar 1 <0> -0.2565 16 C14 -4.7072 1.8163 -2.9004 C.ar 1 <0> 0.1749 17 N2 -5.8527 1.2004 -2.7197 N.ar 1 <0> -0.4961 18 C15 -6.1106 0.5097 -1.6032 C.ar 1 <0> 0.1736 19 C16 -5.1356 0.4303 -0.5802 C.ar 1 <0> -0.1377 20 C17 -5.4112 -0.2937 0.5882 C.ar 1 <0> -0.0815 21 C18 -6.6158 -0.9144 0.7279 C.ar 1 <0> -0.1109 22 C19 -7.5786 -0.8387 -0.2772 C.ar 1 <0> -0.0065 23 C20 -7.3421 -0.1432 -1.4248 C.ar 1 <0> -0.0867 24 Cl1 -9.1020 -1.6433 -0.0639 Cl 1 <0> -0.0481 25 H1 3.0004 -0.1527 3.3931 H 1 <0> 0.0829 26 H2 1.3145 -0.4407 3.8860 H 1 <0> 0.1052 27 H3 1.7579 -0.4853 2.1627 H 1 <0> 0.0777 28 H4 1.9598 1.9918 3.9318 H 1 <0> 0.1287 29 H5 0.6013 1.6469 2.8347 H 1 <0> 0.1244 30 H6 4.0493 0.7907 2.3184 H 1 <0> 0.1327 31 H7 4.3944 2.0802 1.1410 H 1 <0> 0.1284 32 H8 3.9355 2.4199 4.1379 H 1 <0> 0.0790 33 H9 5.4708 2.6385 3.2640 H 1 <0> 0.1061 34 H10 4.1215 3.7661 2.9883 H 1 <0> 0.0801 35 H11 1.8924 0.4196 0.6837 H 1 <0> 0.1379 36 H12 2.6795 1.7624 -0.1798 H 1 <0> 0.1360 37 H13 -0.4349 0.2816 0.7453 H 1 <0> 0.1405 38 H14 -2.8340 3.5562 -0.5992 H 1 <0> 0.1477 39 H15 -0.8123 4.9391 -0.8339 H 1 <0> 0.1486 40 H16 1.9994 4.1597 -1.2001 H 1 <0> 0.4062 41 H17 -3.0160 0.4593 0.9797 H 1 <0> 0.4167 42 H18 -2.7725 2.3104 -2.1191 H 1 <0> 0.1413 43 H19 -4.5438 2.3618 -3.8181 H 1 <0> 0.1656 44 H20 -4.6727 -0.3587 1.3735 H 1 <0> 0.1297 45 H21 -6.8272 -1.4723 1.6282 H 1 <0> 0.1422 46 H22 -8.0984 -0.0936 -2.1942 H 1 <0> 0.1527 47 N3 2.4253 2.0853 1.8847 N.4 1 <0> -0.3927 48 H23 2.2613 3.0987 1.8682 H 1 <0> 0.4329 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 28 1 6 2 29 1 7 2 47 1 8 3 4 1 9 3 30 1 10 3 31 1 11 3 47 1 12 4 32 1 13 4 33 1 14 4 34 1 15 5 6 1 16 5 35 1 17 5 36 1 18 5 47 1 19 6 11 ar 20 6 7 ar 21 7 8 ar 22 7 37 1 23 8 9 ar 24 8 13 1 25 9 10 ar 26 9 38 1 27 10 11 ar 28 10 39 1 29 11 12 1 30 12 40 1 31 13 14 1 32 13 41 1 33 14 19 ar 34 14 15 ar 35 15 16 ar 36 15 42 1 37 16 17 ar 38 16 43 1 39 17 18 ar 40 18 23 ar 41 18 19 ar 42 19 20 ar 43 20 21 ar 44 20 44 1 45 21 22 ar 46 21 45 1 47 22 23 ar 48 22 24 1 49 23 46 1 50 47 48 1 @MOLECULE ZINC00643138 65 69 0 0 0 SMALL USER_CHARGES @ATOM 1 H1 1.6079 1.9820 1.9526 H 1 <0> 0.0703 2 C1 1.9730 1.5011 1.0451 C.3 1 <0> 0.1083 3 C2 2.1165 -0.0071 1.2838 C.3 1 <0> 0.0963 4 N1 0.7741 -0.5946 1.3963 N.am 1 <0> -0.6170 5 C3 -0.1862 -0.3812 0.3044 C.3 1 <0> 0.0857 6 C4 -0.3297 1.1270 0.0658 C.3 1 <0> 0.1045 7 N2 1.0127 1.7145 -0.0467 N.pl3 1 <0> -0.6286 8 C5 1.3700 2.4640 -1.1731 C.ar 1 <0> 0.1978 9 C6 0.4180 2.7640 -2.1385 C.ar 1 <0> -0.1556 10 C7 0.7714 3.5042 -3.2497 C.ar 1 <0> -0.0889 11 C8 2.0767 3.9479 -3.4015 C.ar 1 <0> 0.0597 12 C9 3.0283 3.6483 -2.4379 C.ar 1 <0> -0.1602 13 C10 2.6753 2.9131 -1.3233 C.ar 1 <0> -0.1639 14 O1 2.4238 4.6768 -4.4960 O.3 1 <0> -0.3025 15 C11 3.7853 5.1010 -4.5878 C.3 1 <0> 0.0716 16 C12 3.9841 5.9018 -5.8762 C.3 1 <0> 0.0420 17 H2 3.2697 6.7231 -5.9318 H 1 <0> 0.1182 18 C13 5.4365 6.4322 -5.9725 C.3 1 <0> 0.0170 19 O2 5.6082 6.5610 -7.4044 O.3 1 <0> -0.3351 20 C14 4.8830 5.4525 -7.9627 C.3 1 <0> 0.2894 21 O3 3.8680 5.0463 -7.0310 O.3 1 <0> -0.3428 22 C15 5.8420 4.2889 -8.2219 C.3 1 <0> 0.0735 23 N3 6.4757 3.8887 -6.9631 N.pl3 1 <0> -0.4078 24 C16 7.6416 4.3862 -6.4467 C.2 1 <0> 0.0277 25 C17 7.8564 3.7456 -5.2817 C.2 1 <0> 0.0033 26 N4 6.8490 2.8806 -5.0920 N.pl3 1 <0> -0.4770 27 C18 6.0155 2.9645 -6.0927 C.cat 1 <0> 0.2937 28 C19 4.2377 5.8710 -9.2587 C.ar 1 <0> -0.1041 29 C20 4.5460 5.2057 -10.4306 C.ar 1 <0> -0.0827 30 C21 3.9547 5.5889 -11.6195 C.ar 1 <0> -0.1016 31 C22 3.0531 6.6385 -11.6374 C.ar 1 <0> -0.0035 32 C23 2.7439 7.3042 -10.4651 C.ar 1 <0> -0.1013 33 C24 3.3326 6.9170 -9.2744 C.ar 1 <0> 0.0199 34 Cl1 2.9404 7.7480 -7.8016 Cl 1 <0> -0.0376 35 Cl2 2.3108 7.1201 -13.1310 Cl 1 <0> -0.0329 36 H3 -0.8834 1.3003 -0.8570 H 1 <0> 0.0971 37 H4 -0.8588 1.5812 0.9035 H 1 <0> 0.0720 38 H5 0.1789 -0.8621 -0.6031 H 1 <0> 0.0755 39 H6 -1.1533 -0.8016 0.5805 H 1 <0> 0.1068 40 C25 0.4300 -1.3165 2.4812 C.2 1 <0> 0.5145 41 O4 1.2581 -1.5654 3.3316 O.2 1 <0> -0.5401 42 C26 -0.9838 -1.8144 2.6375 C.3 1 <0> -0.1811 43 H7 2.6456 -0.4613 0.4460 H 1 <0> 0.0694 44 H8 2.6702 -0.1804 2.2066 H 1 <0> 0.1035 45 H9 2.9392 1.9241 0.7704 H 1 <0> 0.0931 46 H10 -0.5984 2.4183 -2.0207 H 1 <0> 0.1344 47 H11 0.0312 3.7373 -4.0008 H 1 <0> 0.1336 48 H12 4.0446 3.9939 -2.5571 H 1 <0> 0.1170 49 H13 3.4153 2.6840 -0.5708 H 1 <0> 0.1270 50 H14 4.0295 5.7270 -3.7295 H 1 <0> 0.0839 51 H15 4.4380 4.2281 -4.5982 H 1 <0> 0.0478 52 H16 5.5321 7.3996 -5.4795 H 1 <0> 0.1310 53 H17 6.1428 5.7130 -5.5579 H 1 <0> 0.0712 54 H18 5.2873 3.4457 -8.6335 H 1 <0> 0.1446 55 H19 6.6084 4.6008 -8.9314 H 1 <0> 0.1499 56 H20 8.2690 5.1460 -6.8887 H 1 <0> 0.2268 57 H21 8.6931 3.9010 -4.6168 H 1 <0> 0.2279 58 H22 5.1093 2.3882 -6.2070 H 1 <0> 0.2603 59 H23 5.2496 4.3864 -10.4172 H 1 <0> 0.1442 60 H24 4.1965 5.0692 -12.5349 H 1 <0> 0.1520 61 H25 2.0403 8.1235 -10.4786 H 1 <0> 0.1548 62 H26 -1.5536 -1.5784 1.7388 H 1 <0> 0.0829 63 H27 -0.9742 -2.8938 2.7886 H 1 <0> 0.0983 64 H28 -1.4461 -1.3311 3.4982 H 1 <0> 0.0992 65 H29 6.7531 2.2888 -4.3295 H 1 <0> 0.4665 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 2 45 1 5 3 4 1 6 3 43 1 7 3 44 1 8 4 5 1 9 4 40 am 10 5 6 1 11 5 38 1 12 5 39 1 13 6 7 1 14 6 36 1 15 6 37 1 16 7 8 1 17 8 13 ar 18 8 9 ar 19 9 10 ar 20 9 46 1 21 10 11 ar 22 10 47 1 23 11 12 ar 24 11 14 1 25 12 13 ar 26 12 48 1 27 13 49 1 28 14 15 1 29 15 16 1 30 15 50 1 31 15 51 1 32 16 17 1 33 16 21 1 34 16 18 1 35 18 19 1 36 18 52 1 37 18 53 1 38 19 20 1 39 20 21 1 40 20 22 1 41 20 28 1 42 22 23 1 43 22 54 1 44 22 55 1 45 23 27 1 46 23 24 1 47 24 25 2 48 24 56 1 49 25 26 1 50 25 57 1 51 26 27 2 52 26 65 1 53 27 58 1 54 28 33 ar 55 28 29 ar 56 29 30 ar 57 29 59 1 58 30 31 ar 59 30 60 1 60 31 32 ar 61 31 35 1 62 32 33 ar 63 32 61 1 64 33 34 1 65 40 41 2 66 40 42 1 67 42 62 1 68 42 63 1 69 42 64 1 @MOLECULE ZINC00967917 42 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0638 1.5723 -0.5203 C.3 1 <0> -0.1851 2 C2 -0.0284 0.0431 -0.5544 C.3 1 <0> 0.0238 3 C3 0.8896 -0.4707 0.5565 C.3 1 <0> -0.1866 4 N1 -1.3849 -0.4828 -0.3511 N.4 1 <0> -0.5018 5 C4 -1.3715 -1.9439 -0.5027 C.3 1 <0> -0.0461 6 C5 -2.7843 -2.4916 -0.2909 C.3 1 <0> 0.0868 7 H1 -3.4573 -2.0559 -1.0293 H 1 <0> 0.1354 8 C6 -2.7703 -4.0134 -0.4488 C.3 1 <0> 0.0294 9 O1 -4.1066 -4.5131 -0.3668 O.3 1 <0> -0.3018 10 C7 -4.2715 -5.8572 -0.4885 C.ar 1 <0> 0.1023 11 C8 -3.1683 -6.6768 -0.6772 C.ar 1 <0> -0.1864 12 C9 -3.3351 -8.0420 -0.8009 C.ar 1 <0> -0.0818 13 C10 -4.6074 -8.5943 -0.7364 C.ar 1 <0> 0.1200 14 C11 -5.7111 -7.7734 -0.5476 C.ar 1 <0> -0.1035 15 C12 -5.5424 -6.4090 -0.4183 C.ar 1 <0> -0.1218 16 N2 -4.7774 -9.9793 -0.8624 N.am 1 <0> -0.6752 17 C13 -3.8348 -10.8196 -0.3913 C.2 1 <0> 0.5128 18 O2 -2.8864 -10.3825 0.2258 O.2 1 <0> -0.5288 19 C14 -3.9590 -12.3021 -0.6313 C.3 1 <0> -0.1721 20 O3 -3.2345 -2.1531 1.0224 O.3 1 <0> -0.5436 21 H2 0.9427 1.9625 -0.6712 H 1 <0> 0.1081 22 H3 -0.7178 1.9383 -1.3118 H 1 <0> 0.0830 23 H4 -0.4416 1.9055 0.4463 H 1 <0> 0.0828 24 H5 0.3494 -0.2901 -1.5211 H 1 <0> 0.1397 25 H6 1.8961 -0.0805 0.4056 H 1 <0> 0.1079 26 H7 0.5118 -0.1375 1.5231 H 1 <0> 0.0834 27 H8 0.9148 -1.5601 0.5322 H 1 <0> 0.0798 28 H9 -1.7028 -0.2438 0.5762 H 1 <0> 0.4313 29 H10 -1.0280 -2.2021 -1.5044 H 1 <0> 0.1466 30 H11 -0.6984 -2.3796 0.2357 H 1 <0> 0.1404 31 H12 -2.3437 -4.2743 -1.4173 H 1 <0> 0.0812 32 H13 -2.1677 -4.4555 0.3446 H 1 <0> 0.0764 33 H14 -2.1788 -6.2471 -0.7277 H 1 <0> 0.1273 34 H15 -2.4762 -8.6799 -0.9482 H 1 <0> 0.1396 35 H16 -6.7011 -8.2023 -0.4977 H 1 <0> 0.1384 36 H17 -6.4004 -5.7708 -0.2670 H 1 <0> 0.1383 37 H18 -5.5735 -10.3335 -1.2886 H 1 <0> 0.4147 38 H19 -4.8678 -12.5035 -1.1984 H 1 <0> 0.0808 39 H20 -3.0941 -12.6527 -1.1945 H 1 <0> 0.1019 40 H21 -4.0049 -12.8225 0.3254 H 1 <0> 0.1018 41 H22 -2.6814 -2.5085 1.7315 H 1 <0> 0.3900 42 H23 -2.0079 -0.0795 -1.0346 H 1 <0> 0.4306 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 24 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 42 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 8 1 19 6 20 1 20 8 9 1 21 8 31 1 22 8 32 1 23 9 10 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 33 1 28 12 13 ar 29 12 34 1 30 13 14 ar 31 13 16 1 32 14 15 ar 33 14 35 1 34 15 36 1 35 16 17 am 36 16 37 1 37 17 18 2 38 17 19 1 39 19 38 1 40 19 39 1 41 19 40 1 42 20 41 1 @MOLECULE ZINC00968255 53 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3753 1.5283 -1.2809 C.3 1 <0> -0.1558 2 C2 -0.3588 -0.0015 -1.2969 C.3 1 <0> -0.1101 3 C3 -1.5920 -0.5325 -0.5632 C.3 1 <0> -0.1407 4 C4 -1.5758 -2.0394 -0.5790 C.2 1 <0> 0.5157 5 O1 -0.6673 -2.6304 -1.1236 O.2 1 <0> -0.5220 6 N1 -2.5708 -2.7302 0.0119 N.am 1 <0> -0.6766 7 C5 -2.6076 -4.1276 -0.0857 C.ar 1 <0> 0.1066 8 C6 -1.4206 -4.8544 -0.0889 C.ar 1 <0> -0.0464 9 C7 -1.4451 -6.2308 -0.1841 C.ar 1 <0> -0.2044 10 C8 -2.6552 -6.9019 -0.2780 C.ar 1 <0> 0.1619 11 C9 -3.8575 -6.1765 -0.2754 C.ar 1 <0> -0.1789 12 C10 -3.8232 -4.7808 -0.1727 C.ar 1 <0> -0.0626 13 C11 -5.1430 -6.8781 -0.3747 C.2 1 <0> 0.3953 14 O2 -5.1688 -8.0879 -0.4594 O.2 1 <0> -0.4416 15 C12 -6.4308 -6.0954 -0.3716 C.3 1 <0> -0.2028 16 O3 -2.6771 -8.2550 -0.3724 O.3 1 <0> -0.2708 17 C13 -1.4156 -8.9261 -0.3693 C.3 1 <0> 0.0225 18 C14 -1.6404 -10.4353 -0.4825 C.3 1 <0> 0.0886 19 H1 -2.2435 -10.6476 -1.3653 H 1 <0> 0.1351 20 C15 -0.2902 -11.1443 -0.6047 C.3 1 <0> -0.0455 21 N2 -0.5093 -12.5788 -0.8333 N.4 1 <0> -0.5023 22 C16 0.7871 -13.2596 -0.9506 C.3 1 <0> 0.0240 23 C17 0.5623 -14.7688 -1.0638 C.3 1 <0> -0.1851 24 C18 1.5157 -12.7575 -2.1988 C.3 1 <0> -0.1868 25 O4 -2.3209 -10.9042 0.6833 O.3 1 <0> -0.5388 26 H2 0.5032 1.9066 -1.8036 H 1 <0> 0.0611 27 H3 -1.2764 1.8872 -1.7781 H 1 <0> 0.0566 28 H4 -0.3643 1.8810 -0.2496 H 1 <0> 0.0565 29 H5 -0.3698 -0.3542 -2.3282 H 1 <0> 0.0702 30 H6 0.5423 -0.3604 -0.7998 H 1 <0> 0.0699 31 H7 -1.5810 -0.1798 0.4681 H 1 <0> 0.0999 32 H8 -2.4931 -0.1736 -1.0604 H 1 <0> 0.1004 33 H9 -3.2614 -2.2601 0.5048 H 1 <0> 0.4156 34 H10 -0.4747 -4.3381 -0.0169 H 1 <0> 0.1499 35 H11 -0.5194 -6.7870 -0.1859 H 1 <0> 0.1346 36 H12 -4.7435 -4.2155 -0.1659 H 1 <0> 0.1493 37 H13 -6.2091 -5.0313 -0.2893 H 1 <0> 0.0813 38 H14 -6.9723 -6.2830 -1.2988 H 1 <0> 0.0969 39 H15 -7.0425 -6.4056 0.4756 H 1 <0> 0.0973 40 H16 -0.8195 -8.5832 -1.2151 H 1 <0> 0.0824 41 H17 -0.8891 -8.7059 0.5593 H 1 <0> 0.0781 42 H18 0.2665 -10.7239 -1.4422 H 1 <0> 0.1465 43 H19 0.2777 -11.0056 0.3153 H 1 <0> 0.1398 44 H20 -1.0246 -12.9680 -0.0580 H 1 <0> 0.4339 45 H21 1.3902 -13.0473 -0.0679 H 1 <0> 0.1391 46 H22 -0.0408 -14.9811 -1.9466 H 1 <0> 0.0829 47 H23 1.5242 -15.2739 -1.1509 H 1 <0> 0.1080 48 H24 0.0432 -15.1265 -0.1746 H 1 <0> 0.0831 49 H25 1.6759 -11.6824 -2.1182 H 1 <0> 0.0802 50 H26 2.4777 -13.2627 -2.2859 H 1 <0> 0.1078 51 H27 0.9126 -12.9698 -3.0816 H 1 <0> 0.0835 52 H28 -1.8410 -10.7483 1.5082 H 1 <0> 0.3881 53 H29 -1.0349 -12.7073 -1.6849 H 1 <0> 0.4286 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 2 12 4 6 am 13 6 7 1 14 6 33 1 15 7 12 ar 16 7 8 ar 17 8 9 ar 18 8 34 1 19 9 10 ar 20 9 35 1 21 10 11 ar 22 10 16 1 23 11 12 ar 24 11 13 1 25 12 36 1 26 13 14 2 27 13 15 1 28 15 37 1 29 15 38 1 30 15 39 1 31 16 17 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 19 1 36 18 20 1 37 18 25 1 38 20 21 1 39 20 42 1 40 20 43 1 41 21 22 1 42 21 44 1 43 21 53 1 44 22 23 1 45 22 24 1 46 22 45 1 47 23 46 1 48 23 47 1 49 23 48 1 50 24 49 1 51 24 50 1 52 24 51 1 53 25 52 1 @MOLECULE ZINC01069090 56 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0258 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2991 3 C2 0.6265 -0.6191 1.0427 C.ar 1 <0> 0.0801 4 C3 1.2007 0.1526 2.0489 C.ar 1 <0> -0.1207 5 C4 1.8316 -0.5186 3.0796 C.ar 1 <0> -0.1622 6 C5 1.9271 -1.9155 3.1133 C.ar 1 <0> 0.1924 7 C6 1.3234 -2.6829 2.1105 C.ar 1 <0> -0.1948 8 C7 0.6755 -2.0060 1.0861 C.ar 1 <0> 0.1542 9 O2 0.0768 -2.7205 0.0959 O.3 1 <0> -0.2970 10 C8 0.1547 -4.1445 0.1853 C.3 1 <0> 0.0215 11 N1 2.7048 -2.3513 4.1636 N.am 1 <0> -0.5688 12 C9 3.1116 -1.1737 4.9875 C.3 1 <0> 0.1508 13 H1 2.7962 -1.2792 6.0256 H 1 <0> 0.1183 14 C10 2.4802 0.0307 4.3189 C.3 1 <0> -0.0094 15 C11 1.3327 0.5706 5.2235 C.3 1 <0> -0.1415 16 C12 1.6078 2.0875 5.3319 C.3 1 <0> -0.0054 17 N2 3.0958 2.1832 5.1800 N.4 1 <0> -0.3886 18 C13 3.3607 1.2324 4.0750 C.3 1 <0> 0.0629 19 H2 3.0399 1.7030 3.1455 H 1 <0> 0.1401 20 C14 4.8517 0.9918 3.9693 C.3 1 <0> -0.1310 21 C15 5.2632 0.0891 5.1491 C.3 1 <0> -0.0389 22 H3 6.3478 0.0030 5.2147 H 1 <0> 0.1188 23 C16 4.6306 -1.2535 4.8538 C.3 1 <0> -0.1330 24 H4 4.8339 -1.4679 3.8046 H 1 <0> 0.1002 25 C17 5.1605 -2.4336 5.6276 C.3 1 <0> 0.0993 26 H5 6.2207 -2.5301 5.3937 H 1 <0> 0.0798 27 C18 4.4819 -3.7355 5.2218 C.3 1 <0> -0.1346 28 C19 3.1831 -3.5649 4.4918 C.2 1 <0> 0.5411 29 O3 2.5448 -4.5506 4.1883 O.2 1 <0> -0.4906 30 O4 5.0478 -2.2476 7.0359 O.3 1 <0> -0.3604 31 C20 5.8259 -1.1647 7.5574 C.3 1 <0> 0.0787 32 C21 4.9737 0.0738 7.5603 C.2 1 <0> -0.1223 33 C22 4.6928 0.6707 6.4161 C.2 1 <0> -0.1586 34 C23 3.6483 1.7329 6.4479 C.3 1 <0> 0.0342 35 H6 1.0053 1.8021 0.0021 H 1 <0> 0.0530 36 H7 -0.5445 1.7859 -0.8732 H 1 <0> 0.1064 37 H8 -0.5275 1.7763 0.9067 H 1 <0> 0.0535 38 H9 1.1553 1.2314 2.0252 H 1 <0> 0.1447 39 H10 1.3569 -3.7621 2.1349 H 1 <0> 0.1563 40 H11 1.2003 -4.4524 0.1776 H 1 <0> 0.0594 41 H12 -0.3150 -4.4767 1.1111 H 1 <0> 0.0611 42 H13 -0.3617 -4.5907 -0.6646 H 1 <0> 0.1098 43 H14 0.3640 0.3919 4.7568 H 1 <0> 0.1237 44 H15 1.3733 0.1051 6.2083 H 1 <0> 0.1032 45 H16 1.1044 2.6274 4.5299 H 1 <0> 0.1386 46 H17 1.2960 2.4658 6.3055 H 1 <0> 0.1426 47 H18 5.0802 0.4950 3.0264 H 1 <0> 0.1176 48 H19 5.3844 1.9410 4.0266 H 1 <0> 0.1023 49 H20 5.1650 -4.2958 4.5835 H 1 <0> 0.1296 50 H21 4.2971 -4.3227 6.1213 H 1 <0> 0.1305 51 H22 6.1410 -1.3958 8.5749 H 1 <0> 0.1120 52 H23 6.7019 -1.0060 6.9285 H 1 <0> 0.0766 53 H24 4.6357 0.4919 8.4970 H 1 <0> 0.1338 54 H25 4.0860 2.5979 6.9462 H 1 <0> 0.1330 55 H26 2.8214 1.3818 7.0652 H 1 <0> 0.1338 56 H27 3.3906 3.1226 4.9590 H 1 <0> 0.4372 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 38 1 10 5 14 1 11 5 6 ar 12 6 7 ar 13 6 11 1 14 7 8 ar 15 7 39 1 16 8 9 1 17 9 10 1 18 10 40 1 19 10 41 1 20 10 42 1 21 11 28 am 22 11 12 1 23 12 13 1 24 12 23 1 25 12 14 1 26 14 18 1 27 14 15 1 28 15 16 1 29 15 43 1 30 15 44 1 31 16 17 1 32 16 45 1 33 16 46 1 34 17 34 1 35 17 18 1 36 17 56 1 37 18 19 1 38 18 20 1 39 20 21 1 40 20 47 1 41 20 48 1 42 21 22 1 43 21 33 1 44 21 23 1 45 23 24 1 46 23 25 1 47 25 26 1 48 25 27 1 49 25 30 1 50 27 28 1 51 27 49 1 52 27 50 1 53 28 29 2 54 30 31 1 55 31 32 1 56 31 51 1 57 31 52 1 58 32 33 2 59 32 53 1 60 33 34 1 61 34 54 1 62 34 55 1 @MOLECULE ZINC01493878 48 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.0955 -5.0083 -6.9234 C.3 1 <0> 0.0847 2 N1 -1.5520 -4.3038 -5.7228 N.am 1 <0> -0.7137 3 C2 -1.8827 -5.0004 -4.6175 C.2 1 <0> 0.5696 4 O1 -1.8023 -6.2129 -4.6168 O.2 1 <0> -0.5284 5 C3 -2.3445 -4.2878 -3.4031 C.ar 1 <0> 0.1129 6 C4 -2.6788 -5.0128 -2.2640 C.ar 1 <0> -0.1883 7 C5 -3.1110 -4.3279 -1.1310 C.ar 1 <0> 0.1595 8 C6 -3.1903 -2.9389 -1.1877 C.ar 1 <0> -0.1766 9 C7 -2.8404 -2.2885 -2.3571 C.ar 1 <0> 0.1349 10 N2 -2.4302 -2.9626 -3.4105 N.ar 1 <0> -0.4815 11 O2 -3.4471 -4.9979 0.0005 O.3 1 <0> -0.2437 12 C8 -3.4462 -6.3570 -0.0383 C.ar 1 <0> 0.0568 13 C9 -2.2447 -7.0505 -0.0178 C.ar 1 <0> -0.1074 14 C10 -2.2431 -8.4307 -0.0577 C.ar 1 <0> -0.1009 15 C11 -3.4442 -9.1246 -0.1179 C.ar 1 <0> 0.1671 16 C12 -4.6464 -8.4301 -0.1379 C.ar 1 <0> -0.1272 17 C13 -4.6469 -7.0500 -0.0928 C.ar 1 <0> -0.0940 18 N3 -3.4432 -10.5252 -0.1588 N.am 1 <0> -0.6776 19 C14 -2.5108 -11.2187 0.5239 C.2 1 <0> 0.7077 20 O3 -1.6217 -10.6297 1.1080 O.2 1 <0> -0.5493 21 N4 -2.5639 -12.5649 0.5593 N.am 1 <0> -0.6795 22 C15 -1.6655 -13.2800 1.3600 C.ar 1 <0> 0.1700 23 C16 -1.2529 -12.7583 2.5792 C.ar 1 <0> -0.0742 24 C17 -0.3670 -13.4659 3.3674 C.ar 1 <0> -0.0871 25 C18 0.1097 -14.6941 2.9434 C.ar 1 <0> -0.0077 26 C19 -0.2993 -15.2159 1.7290 C.ar 1 <0> -0.1564 27 C20 -1.1898 -14.5147 0.9394 C.ar 1 <0> -0.0879 28 C21 0.2222 -16.5533 1.2702 C.3 1 <0> 0.5112 29 F1 -0.3299 -16.8663 0.0234 F 1 <0> -0.1743 30 F2 1.6160 -16.4983 1.1626 F 1 <0> -0.1671 31 F3 -0.1354 -17.5367 2.1987 F 1 <0> -0.1677 32 Cl1 1.2234 -15.5812 3.9366 Cl 1 <0> -0.0394 33 H1 -0.8760 -4.2843 -7.7081 H 1 <0> 0.0803 34 H2 -0.1948 -5.5764 -6.6909 H 1 <0> 0.0631 35 H3 -1.8761 -5.6883 -7.2645 H 1 <0> 0.0629 36 H4 -1.6162 -3.3359 -5.7233 H 1 <0> 0.4141 37 H5 -2.6047 -6.0902 -2.2584 H 1 <0> 0.1546 38 H6 -3.5217 -2.3755 -0.3280 H 1 <0> 0.1523 39 H7 -2.9005 -1.2112 -2.4052 H 1 <0> 0.1747 40 H8 -1.3104 -6.5106 0.0290 H 1 <0> 0.1364 41 H9 -1.3078 -8.9704 -0.0424 H 1 <0> 0.1514 42 H10 -5.5809 -8.9693 -0.1851 H 1 <0> 0.1386 43 H11 -5.5820 -6.5098 -0.1039 H 1 <0> 0.1400 44 H12 -4.1137 -10.9957 -0.6785 H 1 <0> 0.4131 45 H13 -3.2246 -13.0383 0.0299 H 1 <0> 0.4146 46 H14 -1.6244 -11.7997 2.9103 H 1 <0> 0.1546 47 H15 -0.0456 -13.0604 4.3154 H 1 <0> 0.1524 48 H16 -1.5123 -14.9245 -0.0064 H 1 <0> 0.1525 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 am 6 2 36 1 7 3 4 2 8 3 5 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 37 1 13 7 8 ar 14 7 11 1 15 8 9 ar 16 8 38 1 17 9 10 ar 18 9 39 1 19 11 12 1 20 12 17 ar 21 12 13 ar 22 13 14 ar 23 13 40 1 24 14 15 ar 25 14 41 1 26 15 16 ar 27 15 18 1 28 16 17 ar 29 16 42 1 30 17 43 1 31 18 19 am 32 18 44 1 33 19 20 2 34 19 21 am 35 21 22 1 36 21 45 1 37 22 27 ar 38 22 23 ar 39 23 24 ar 40 23 46 1 41 24 25 ar 42 24 47 1 43 25 26 ar 44 25 32 1 45 26 27 ar 46 26 28 1 47 27 48 1 48 28 29 1 49 28 30 1 50 28 31 1 @MOLECULE ZINC01494227 42 43 0 0 0 SMALL USER_CHARGES 3-[3,5-dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)-phenyl]amino-3-oxo-propanoic acid @ATOM 1 C1 5.5936 7.5643 -1.6629 C.3 1 <0> -0.1433 2 C2 5.7012 6.3203 -2.5471 C.3 1 <0> -0.0546 3 C3 6.8509 5.4405 -2.0520 C.3 1 <0> -0.1457 4 C4 4.4109 5.5444 -2.4817 C.ar 1 <0> -0.0635 5 C5 3.9596 5.0554 -1.2711 C.ar 1 <0> -0.1225 6 C6 2.7720 4.3413 -1.2109 C.ar 1 <0> 0.1280 7 C7 2.0401 4.1137 -2.3676 C.ar 1 <0> -0.1771 8 C8 2.4888 4.6072 -3.5768 C.ar 1 <0> -0.0996 9 C9 3.6764 5.3218 -3.6368 C.ar 1 <0> 0.0702 10 O1 4.1205 5.8035 -4.8283 O.3 1 <0> -0.4936 11 O2 2.3279 3.8596 -0.0196 O.3 1 <0> -0.2378 12 C10 1.1589 3.1653 -0.0076 C.ar 1 <0> 0.1025 13 C11 1.1671 1.7892 -0.1892 C.ar 1 <0> -0.0715 14 C12 -0.0206 1.0835 -0.1765 C.ar 1 <0> -0.0745 15 C13 -1.2231 1.7516 0.0121 C.ar 1 <0> 0.1869 16 C14 -1.2306 3.1274 0.1995 C.ar 1 <0> -0.1063 17 C15 -0.0426 3.8327 0.1867 C.ar 1 <0> -0.0739 18 Br1 -0.0533 5.7074 0.4347 Br 1 <0> -0.0198 19 N1 -2.4280 1.0370 0.0192 N.am 1 <0> -0.6865 20 C16 -2.4635 -0.2194 0.5058 C.2 1 <0> 0.5068 21 O3 -1.4766 -0.6969 1.0246 O.2 1 <0> -0.4579 22 C17 -3.7294 -1.0308 0.4053 C.3 1 <0> -0.1802 23 C18 -3.5056 -2.3889 1.0189 C.2 1 <0> 0.4617 24 O4 -2.4286 -2.6692 1.4894 O.co2 1 <0> -0.5962 25 Br2 2.8042 0.8803 -0.4532 Br 1 <0> -0.0151 26 H1 4.7745 8.1910 -2.0156 H 1 <0> 0.0564 27 H2 5.4029 7.2626 -0.6330 H 1 <0> 0.0579 28 H3 6.5269 8.1254 -1.7102 H 1 <0> 0.0582 29 H4 5.8919 6.6219 -3.5770 H 1 <0> 0.0865 30 H5 6.9275 4.5543 -2.6819 H 1 <0> 0.0549 31 H6 7.7842 6.0017 -2.0993 H 1 <0> 0.0587 32 H7 6.6601 5.1389 -1.0221 H 1 <0> 0.0589 33 H8 4.5316 5.2288 -0.3716 H 1 <0> 0.1357 34 H9 1.1177 3.5539 -2.3215 H 1 <0> 0.1276 35 H10 1.9172 4.4333 -4.4765 H 1 <0> 0.1312 36 H11 4.6934 5.1920 -5.3108 H 1 <0> 0.3842 37 H12 -0.0141 0.0128 -0.3178 H 1 <0> 0.1630 38 H13 -2.1654 3.6468 0.3503 H 1 <0> 0.1499 39 H14 -3.2368 1.4464 -0.3261 H 1 <0> 0.4118 40 H15 -4.5319 -0.5196 0.9372 H 1 <0> 0.0986 41 H16 -4.0046 -1.1466 -0.6430 H 1 <0> 0.0998 42 O5 -4.5027 -3.2873 1.0426 O.co2 1 <0> -0.7698 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 29 1 8 3 30 1 9 3 31 1 10 3 32 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 33 1 15 6 7 ar 16 6 11 1 17 7 8 ar 18 7 34 1 19 8 9 ar 20 8 35 1 21 9 10 1 22 10 36 1 23 11 12 1 24 12 17 ar 25 12 13 ar 26 13 14 ar 27 13 25 1 28 14 15 ar 29 14 37 1 30 15 16 ar 31 15 19 1 32 16 17 ar 33 16 38 1 34 17 18 1 35 19 20 am 36 19 39 1 37 20 21 2 38 20 22 1 39 22 23 1 40 22 40 1 41 22 41 1 42 23 24 2 43 23 42 1 @MOLECULE ZINC01530487 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1596 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1107 3 O1 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.7407 4 P1 0.8773 -2.0258 -1.5102 P.3 1 <0> 2.3093 5 O2 1.5558 -2.6897 -0.3748 O.2 1 <0> -0.9857 6 O3 -0.5563 -2.7158 -1.7567 O.3 1 <0> -0.7199 7 C3 -1.4547 -2.2974 -2.7862 C.3 1 <0> 0.0859 8 C4 -2.7179 -3.1595 -2.7420 C.3 1 <0> -0.1586 9 O4 1.7794 -2.1743 -2.8355 O.3 1 <0> -0.6320 10 C5 2.1016 -3.4580 -3.1438 C.ar 1 <0> 0.1435 11 C6 3.2580 -4.0267 -2.6300 C.ar 1 <0> -0.1103 12 C7 3.5831 -5.3320 -2.9445 C.ar 1 <0> -0.0298 13 C8 2.7571 -6.0716 -3.7706 C.ar 1 <0> -0.0496 14 C9 1.6043 -5.5069 -4.2844 C.ar 1 <0> -0.0315 15 C10 1.2718 -4.2039 -3.9683 C.ar 1 <0> -0.1460 16 N1 3.1078 -7.4698 -4.1060 N.pl3 1 <0> 0.0322 17 O5 4.1158 -7.9644 -3.6576 O.2 1 <0> -0.1474 18 O6 2.3863 -8.1174 -4.8283 O.3 1 <0> -0.1514 19 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0715 20 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0664 21 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0834 22 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0792 23 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0629 24 H6 -1.7225 -1.2522 -2.6321 H 1 <0> 0.0697 25 H7 -0.9721 -2.4095 -3.7571 H 1 <0> 0.0640 26 H8 -3.2005 -3.0475 -1.7711 H 1 <0> 0.0729 27 H9 -3.4032 -2.8404 -3.5273 H 1 <0> 0.0819 28 H10 -2.4500 -4.2048 -2.8962 H 1 <0> 0.0724 29 H11 3.9036 -3.4493 -1.9849 H 1 <0> 0.1665 30 H12 4.4834 -5.7751 -2.5449 H 1 <0> 0.1694 31 H13 0.9610 -6.0865 -4.9298 H 1 <0> 0.1672 32 H14 0.3690 -3.7647 -4.3663 H 1 <0> 0.1537 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 1 9 4 5 2 10 4 6 1 11 4 9 1 12 6 7 1 13 7 8 1 14 7 24 1 15 7 25 1 16 8 26 1 17 8 27 1 18 8 28 1 19 9 10 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 29 1 24 12 13 ar 25 12 30 1 26 13 14 ar 27 13 16 1 28 14 15 ar 29 14 31 1 30 15 32 1 31 16 17 2 32 16 18 1 @MOLECULE ZINC01550477 67 71 0 0 0 SMALL USER_CHARGES N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-methylsulfonylethylaminomethyl)-2-furyl]-quinazolin-4-amine @ATOM 1 C1 -7.2164 11.0372 3.0195 C.3 1 <0> -0.6448 2 S1 -6.7571 10.7093 1.2955 S.o2 1 <0> 2.4326 3 O1 -5.7431 11.6303 0.9175 O.2 1 <0> -0.9163 4 O2 -7.9456 10.6335 0.5203 O.2 1 <0> -0.9157 5 C2 -6.0233 9.0527 1.3844 C.3 1 <0> -0.6787 6 C3 -5.5746 8.6180 -0.0122 C.3 1 <0> 0.0096 7 C4 -4.5371 6.8253 -1.2661 C.3 1 <0> 0.0949 8 C5 -3.9345 5.4487 -1.1526 C.2 1 <0> -0.1220 9 C6 -4.6045 4.2857 -1.2709 C.2 1 <0> -0.1227 10 C7 -3.6659 3.2489 -1.0969 C.2 1 <0> -0.2041 11 C8 -2.4620 3.8428 -0.8796 C.2 1 <0> 0.0998 12 O3 -2.6414 5.1774 -0.9104 O.3 1 <0> -0.1656 13 C9 -1.1810 3.1454 -0.6443 C.ar 1 <0> -0.0604 14 C10 -1.1417 1.7409 -0.6382 C.ar 1 <0> -0.0521 15 C11 0.0237 1.0763 -0.4177 C.ar 1 <0> -0.0937 16 C12 1.2099 1.7947 -0.2040 C.ar 1 <0> 0.2083 17 C13 1.1822 3.2116 -0.2139 C.ar 1 <0> -0.1977 18 C14 -0.0232 3.8817 -0.4358 C.ar 1 <0> -0.0338 19 C15 2.3978 3.9066 0.0047 C.ar 1 <0> 0.4722 20 N1 3.4987 3.1947 0.2074 N.ar 1 <0> -0.5774 21 C16 3.4754 1.8717 0.2076 C.ar 1 <0> 0.3649 22 N2 2.3802 1.1762 0.0109 N.ar 1 <0> -0.5439 23 N3 2.4351 5.2852 0.0073 N.pl3 1 <0> -0.6315 24 C17 3.6620 5.9520 0.1043 C.ar 1 <0> 0.1153 25 C18 3.7486 7.1497 0.8022 C.ar 1 <0> -0.0952 26 C19 4.9602 7.8046 0.9022 C.ar 1 <0> -0.1798 27 C20 6.0888 7.2728 0.2963 C.ar 1 <0> 0.1358 28 C21 6.0027 6.0786 -0.4059 C.ar 1 <0> -0.0497 29 C22 4.7920 5.4192 -0.5019 C.ar 1 <0> -0.0586 30 Cl1 7.4158 5.4135 -1.1639 Cl 1 <0> -0.0401 31 O4 7.2805 7.9214 0.3906 O.3 1 <0> -0.2928 32 C23 7.2964 9.1452 1.1283 C.3 1 <0> 0.1010 33 C24 8.6911 9.7160 1.1245 C.ar 1 <0> -0.0726 34 C25 9.0796 10.5846 0.1214 C.ar 1 <0> -0.1044 35 C26 10.3585 11.1089 0.1166 C.ar 1 <0> -0.0912 36 C27 11.2506 10.7653 1.1149 C.ar 1 <0> -0.1400 37 C28 10.8628 9.8957 2.1198 C.ar 1 <0> 0.0987 38 C29 9.5794 9.3754 2.1266 C.ar 1 <0> -0.1290 39 F1 11.7337 9.5594 3.0963 F 1 <0> -0.1351 40 H1 -6.3247 11.0049 3.6455 H 1 <0> 0.1345 41 H2 -7.6757 12.0230 3.0919 H 1 <0> 0.1448 42 H3 -7.9248 10.2806 3.3569 H 1 <0> 0.1349 43 H4 -6.7627 8.3477 1.7643 H 1 <0> 0.1573 44 H5 -5.1626 9.0720 2.0529 H 1 <0> 0.1564 45 H6 -4.8352 9.3230 -0.3922 H 1 <0> 0.1496 46 H7 -6.4354 8.5988 -0.6807 H 1 <0> 0.1509 47 H8 -3.7904 7.5178 -1.6547 H 1 <0> 0.1492 48 H9 -5.3906 6.7936 -1.9433 H 1 <0> 0.1621 49 H10 -5.6609 4.1699 -1.4629 H 1 <0> 0.1659 50 H11 -3.8645 2.1878 -1.1292 H 1 <0> 0.1672 51 H12 -2.0502 1.1817 -0.8068 H 1 <0> 0.1429 52 H13 0.0373 -0.0036 -0.4115 H 1 <0> 0.1546 53 H14 -0.0537 4.9612 -0.4455 H 1 <0> 0.1311 54 H15 4.3999 1.3401 0.3779 H 1 <0> 0.2050 55 H16 1.6111 5.7928 -0.0582 H 1 <0> 0.4195 56 H17 2.8691 7.5668 1.2701 H 1 <0> 0.1330 57 H18 5.0280 8.7339 1.4483 H 1 <0> 0.1439 58 H19 4.7246 4.4902 -1.0485 H 1 <0> 0.1514 59 H20 6.6114 9.8566 0.6669 H 1 <0> 0.0789 60 H21 6.9846 8.9545 2.1552 H 1 <0> 0.0774 61 H22 8.3831 10.8540 -0.6588 H 1 <0> 0.1323 62 H23 10.6608 11.7876 -0.6673 H 1 <0> 0.1388 63 H24 12.2497 11.1753 1.1111 H 1 <0> 0.1403 64 H25 9.2743 8.7004 2.9126 H 1 <0> 0.1379 65 N4 -4.9794 7.2708 0.0688 N.4 1 <0> -0.5165 66 H26 -5.6793 6.6125 0.4308 H 1 <0> 0.4365 67 H27 -4.1720 7.2947 0.7026 H 1 <0> 0.4363 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 2 6 2 4 2 7 2 5 1 8 5 6 1 9 5 43 1 10 5 44 1 11 6 45 1 12 6 46 1 13 6 65 1 14 7 8 1 15 7 47 1 16 7 48 1 17 7 65 1 18 8 12 1 19 8 9 2 20 9 10 1 21 9 49 1 22 10 11 2 23 10 50 1 24 11 12 1 25 11 13 1 26 13 18 ar 27 13 14 ar 28 14 15 ar 29 14 51 1 30 15 16 ar 31 15 52 1 32 16 22 ar 33 16 17 ar 34 17 18 ar 35 17 19 ar 36 18 53 1 37 19 20 ar 38 19 23 1 39 20 21 ar 40 21 22 ar 41 21 54 1 42 23 24 1 43 23 55 1 44 24 29 ar 45 24 25 ar 46 25 26 ar 47 25 56 1 48 26 27 ar 49 26 57 1 50 27 28 ar 51 27 31 1 52 28 29 ar 53 28 30 1 54 29 58 1 55 31 32 1 56 32 33 1 57 32 59 1 58 32 60 1 59 33 38 ar 60 33 34 ar 61 34 35 ar 62 34 61 1 63 35 36 ar 64 35 62 1 65 36 37 ar 66 36 63 1 67 37 38 ar 68 37 39 1 69 38 64 1 70 65 66 1 71 65 67 1 @MOLECULE ZINC01552174 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3828 0.0096 C.ar 1 <0> -0.1789 2 C2 1.1695 2.0903 0.0021 C.ar 1 <0> -0.1084 3 C3 2.3808 1.4126 -0.0129 C.ar 1 <0> 0.1212 4 C4 2.3987 0.0239 -0.0203 C.ar 1 <0> -0.0816 5 C5 1.2126 -0.6821 -0.0133 C.ar 1 <0> -0.1154 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1142 7 O1 -1.1663 -0.6996 0.0097 O.3 1 <0> -0.3127 8 C7 -2.3749 0.0626 0.0256 C.3 1 <0> 0.0586 9 C8 -3.5757 -0.8855 0.0323 C.3 1 <0> -0.1173 10 C9 -4.8698 -0.0694 0.0494 C.3 1 <0> -0.1139 11 C10 -6.0706 -1.0175 0.0560 C.3 1 <0> -0.0379 12 C11 -7.3452 -0.2137 0.0728 C.2 1 <0> 0.1815 13 N1 -7.9937 0.2030 1.1329 N.2 1 <0> -0.3009 14 N2 -9.0311 0.8547 0.7341 N.2 1 <0> -0.0760 15 N3 -9.0612 0.8646 -0.5529 N.2 1 <0> -0.0898 16 N4 -8.0355 0.2208 -0.9979 N.pl3 1 <0> -0.3010 17 C12 -7.6892 0.0007 -2.4043 C.3 1 <0> 0.1442 18 C13 -7.4877 1.3500 -3.0970 C.3 1 <0> -0.1285 19 C14 -7.1260 1.1202 -4.5657 C.3 1 <0> -0.1152 20 C15 -8.2578 0.3565 -5.2562 C.3 1 <0> -0.1271 21 C16 -8.4593 -0.9928 -4.5635 C.3 1 <0> -0.1153 22 C17 -8.8210 -0.7630 -3.0947 C.3 1 <0> -0.1298 23 C18 3.7151 -0.7087 -0.0354 C.3 1 <0> -0.0788 24 C19 4.7361 0.0909 -0.8454 C.3 1 <0> -0.1386 25 C20 4.7294 1.5290 -0.4019 C.2 1 <0> 0.5199 26 O2 5.7670 2.1570 -0.3887 O.2 1 <0> -0.5276 27 N5 3.5856 2.1263 -0.0202 N.am 1 <0> -0.6627 28 H1 -0.9593 1.9097 0.0260 H 1 <0> 0.1336 29 H2 1.1545 3.1701 0.0076 H 1 <0> 0.1322 30 H3 1.2269 -1.7620 -0.0193 H 1 <0> 0.1395 31 H4 -2.3994 0.6863 0.9193 H 1 <0> 0.0650 32 H5 -2.4168 0.6958 -0.8606 H 1 <0> 0.0629 33 H6 -3.5512 -1.5091 -0.8613 H 1 <0> 0.0791 34 H7 -3.5338 -1.5187 0.9185 H 1 <0> 0.0828 35 H8 -4.8943 0.5543 0.9430 H 1 <0> 0.0798 36 H9 -4.9117 0.5638 -0.8369 H 1 <0> 0.0678 37 H10 -6.0461 -1.6412 -0.8376 H 1 <0> 0.0929 38 H11 -6.0287 -1.6507 0.9423 H 1 <0> 0.1119 39 H12 -6.7689 -0.5801 -2.4653 H 1 <0> 0.1167 40 H13 -8.4080 1.9308 -3.0360 H 1 <0> 0.0838 41 H14 -6.6814 1.8941 -2.6051 H 1 <0> 0.0718 42 H15 -6.9824 2.0814 -5.0592 H 1 <0> 0.0762 43 H16 -6.2057 0.5394 -4.6267 H 1 <0> 0.0687 44 H17 -9.1781 0.9373 -5.1952 H 1 <0> 0.0683 45 H18 -8.0001 0.1928 -6.3026 H 1 <0> 0.0717 46 H19 -9.2656 -1.5369 -5.0554 H 1 <0> 0.0765 47 H20 -7.5390 -1.5736 -4.6245 H 1 <0> 0.0688 48 H21 -8.9646 -1.7242 -2.6012 H 1 <0> 0.0727 49 H22 -9.7413 -0.1822 -3.0337 H 1 <0> 0.0840 50 H23 4.0757 -0.8287 0.9862 H 1 <0> 0.0879 51 H24 3.5793 -1.6901 -0.4899 H 1 <0> 0.0957 52 H25 5.7296 -0.3305 -0.6925 H 1 <0> 0.1116 53 H26 4.4806 0.0373 -1.9037 H 1 <0> 0.1049 54 H27 3.5957 3.0574 0.2513 H 1 <0> 0.4109 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 27 1 7 3 4 ar 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 1 14 8 9 1 15 8 31 1 16 8 32 1 17 9 10 1 18 9 33 1 19 9 34 1 20 10 11 1 21 10 35 1 22 10 36 1 23 11 12 1 24 11 37 1 25 11 38 1 26 12 16 1 27 12 13 2 28 13 14 1 29 14 15 2 30 15 16 1 31 16 17 1 32 17 22 1 33 17 18 1 34 17 39 1 35 18 19 1 36 18 40 1 37 18 41 1 38 19 20 1 39 19 42 1 40 19 43 1 41 20 21 1 42 20 44 1 43 20 45 1 44 21 22 1 45 21 46 1 46 21 47 1 47 22 48 1 48 22 49 1 49 23 24 1 50 23 50 1 51 23 51 1 52 24 25 1 53 24 52 1 54 24 53 1 55 25 26 2 56 25 27 am 57 27 54 1 @MOLECULE ZINC01565851 51 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5335 1.4548 -2.1173 C.3 1 <0> -0.1717 2 C2 -0.5307 -0.0521 -2.1261 C.2 1 <0> 0.5090 3 O1 -1.0667 -0.6544 -3.0323 O.2 1 <0> -0.5287 4 N1 0.0675 -0.7307 -1.1269 N.am 1 <0> -0.6728 5 C3 -0.0129 -2.1288 -1.0834 C.ar 1 <0> 0.0995 6 C4 -0.0995 -2.7817 0.1389 C.ar 1 <0> -0.1024 7 C5 -0.1787 -4.1597 0.1812 C.ar 1 <0> -0.1334 8 C6 -0.1711 -4.8916 -0.9972 C.ar 1 <0> 0.1206 9 C7 -0.0841 -4.2399 -2.2187 C.ar 1 <0> -0.1921 10 C8 -0.0116 -2.8616 -2.2627 C.ar 1 <0> -0.0781 11 O2 -0.2486 -6.2485 -0.9549 O.3 1 <0> -0.3064 12 C9 -0.2357 -6.9384 -2.2063 C.3 1 <0> 0.0608 13 C10 -0.3300 -8.4453 -1.9589 C.3 1 <0> 0.0639 14 O3 -1.5953 -8.7531 -1.3705 O.3 1 <0> -0.3731 15 C11 -1.7866 -10.1427 -1.0973 C.3 1 <0> 0.0639 16 C12 -3.1671 -10.3543 -0.4725 C.3 1 <0> 0.0608 17 O4 -4.1777 -10.0133 -1.4234 O.3 1 <0> -0.3063 18 C13 -5.4707 -10.1459 -1.0244 C.ar 1 <0> 0.1205 19 C14 -5.7585 -10.5896 0.2581 C.ar 1 <0> -0.1920 20 C15 -7.0714 -10.7240 0.6642 C.ar 1 <0> -0.0782 21 C16 -8.1037 -10.4151 -0.2115 C.ar 1 <0> 0.0993 22 C17 -7.8150 -9.9712 -1.4950 C.ar 1 <0> -0.1024 23 C18 -6.5016 -9.8321 -1.8980 C.ar 1 <0> -0.1333 24 N2 -9.4361 -10.5518 0.1997 N.am 1 <0> -0.6721 25 C19 -9.7787 -10.2829 1.4752 C.2 1 <0> 0.5092 26 O5 -8.9220 -10.0041 2.2873 O.2 1 <0> -0.5293 27 C20 -11.2261 -10.3287 1.8923 C.3 1 <0> -0.1700 28 H1 -1.4174 1.8134 -1.5897 H 1 <0> 0.0982 29 H2 0.3624 1.8170 -1.6131 H 1 <0> 0.0828 30 H3 -0.5478 1.8241 -3.1428 H 1 <0> 0.0973 31 H4 0.5536 -0.2511 -0.4380 H 1 <0> 0.4112 32 H5 -0.1047 -2.2120 1.0564 H 1 <0> 0.1327 33 H6 -0.2461 -4.6677 1.1318 H 1 <0> 0.1353 34 H7 -0.0775 -4.8104 -3.1358 H 1 <0> 0.1307 35 H8 0.0510 -2.3541 -3.2139 H 1 <0> 0.1411 36 H9 -1.0850 -6.6151 -2.8081 H 1 <0> 0.0735 37 H10 0.6907 -6.7143 -2.7352 H 1 <0> 0.0791 38 H11 -0.2309 -8.9758 -2.9059 H 1 <0> 0.0738 39 H12 0.4690 -8.7534 -1.2844 H 1 <0> 0.0625 40 H13 -1.7177 -10.7085 -2.0264 H 1 <0> 0.0625 41 H14 -1.0179 -10.4860 -0.4050 H 1 <0> 0.0738 42 H15 -3.2784 -11.3991 -0.1827 H 1 <0> 0.0791 43 H16 -3.2682 -9.7202 0.4084 H 1 <0> 0.0734 44 H17 -4.9554 -10.8301 0.9390 H 1 <0> 0.1307 45 H18 -7.2953 -11.0698 1.6625 H 1 <0> 0.1411 46 H19 -8.6175 -9.7310 -2.1767 H 1 <0> 0.1328 47 H20 -6.2769 -9.4828 -2.8950 H 1 <0> 0.1353 48 H21 -10.1120 -10.8399 -0.4336 H 1 <0> 0.4111 49 H22 -11.8433 -10.5945 1.0341 H 1 <0> 0.0785 50 H23 -11.3546 -11.0742 2.6771 H 1 <0> 0.0987 51 H24 -11.5272 -9.3506 2.2674 H 1 <0> 0.0996 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 31 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 32 1 13 7 8 ar 14 7 33 1 15 8 9 ar 16 8 11 1 17 9 10 ar 18 9 34 1 19 10 35 1 20 11 12 1 21 12 13 1 22 12 36 1 23 12 37 1 24 13 14 1 25 13 38 1 26 13 39 1 27 14 15 1 28 15 16 1 29 15 40 1 30 15 41 1 31 16 17 1 32 16 42 1 33 16 43 1 34 17 18 1 35 18 23 ar 36 18 19 ar 37 19 20 ar 38 19 44 1 39 20 21 ar 40 20 45 1 41 21 22 ar 42 21 24 1 43 22 23 ar 44 22 46 1 45 23 47 1 46 24 25 am 47 24 48 1 48 25 26 2 49 25 27 1 50 27 49 1 51 27 50 1 52 27 51 1 @MOLECULE ZINC01573408 47 47 0 0 0 SMALL USER_CHARGES N-[3-acetyl-4-(2-hydroxy-3-isopropylamino-propoxy)-phenyl]acetamide @ATOM 1 C1 -1.6429 3.1442 10.7160 C.3 1 <0> -0.1862 2 C2 -2.5420 3.5349 9.5413 C.3 1 <0> 0.0272 3 C3 -2.9723 4.9954 9.6921 C.3 1 <0> -0.1843 4 C4 -2.7211 3.1495 7.1576 C.3 1 <0> -0.0382 5 C5 -1.9160 2.9823 5.8673 C.3 1 <0> 0.0870 6 H1 -1.2482 2.1263 5.9641 H 1 <0> 0.1362 7 C6 -2.8726 2.7530 4.6955 C.3 1 <0> 0.0227 8 O1 -2.1194 2.4813 3.5119 O.3 1 <0> -0.2704 9 C7 -2.8216 2.2533 2.3737 C.ar 1 <0> 0.1597 10 C8 -4.2077 2.2944 2.3917 C.ar 1 <0> -0.2027 11 C9 -4.9239 2.0572 1.2364 C.ar 1 <0> -0.0718 12 C10 -4.2635 1.7800 0.0430 C.ar 1 <0> 0.1070 13 C11 -2.8818 1.7402 0.0057 C.ar 1 <0> -0.0378 14 C12 -2.1471 1.9797 1.1730 C.ar 1 <0> -0.1769 15 C13 -0.6800 1.9391 1.1432 C.2 1 <0> 0.3962 16 O2 -0.0468 2.1471 2.1567 O.2 1 <0> -0.4412 17 C14 0.0394 1.6389 -0.1465 C.3 1 <0> -0.1922 18 N1 -5.0010 1.5402 -1.1242 N.am 1 <0> -0.6761 19 C15 -4.5420 0.6687 -2.0442 C.2 1 <0> 0.5121 20 O3 -3.5413 0.0211 -1.8199 O.2 1 <0> -0.5242 21 C16 -5.2723 0.4989 -3.3515 C.3 1 <0> -0.1735 22 O4 -1.1462 4.1626 5.6298 O.3 1 <0> -0.5390 23 H2 -0.7604 3.7838 10.7265 H 1 <0> 0.0833 24 H3 -2.1916 3.2668 11.6499 H 1 <0> 0.1077 25 H4 -1.3364 2.1038 10.6086 H 1 <0> 0.0829 26 H5 -3.4246 2.8954 9.5308 H 1 <0> 0.1381 27 H6 -2.0897 5.6350 9.7026 H 1 <0> 0.0837 28 H7 -3.6128 5.2738 8.8552 H 1 <0> 0.0784 29 H8 -3.5209 5.1180 10.6260 H 1 <0> 0.1073 30 H9 -3.3889 4.0056 7.0608 H 1 <0> 0.1372 31 H10 -3.3082 2.2493 7.3387 H 1 <0> 0.1450 32 H11 -3.4803 3.6448 4.5426 H 1 <0> 0.0773 33 H12 -3.5209 1.9050 4.9162 H 1 <0> 0.0821 34 H13 -4.7282 2.5084 3.3135 H 1 <0> 0.1357 35 H14 -6.0033 2.0870 1.2582 H 1 <0> 0.1379 36 H15 -2.3710 1.5247 -0.9211 H 1 <0> 0.1561 37 H16 0.1771 0.6519 -0.2294 H 1 <0> 0.0898 38 H17 1.0063 2.1422 -0.1489 H 1 <0> 0.0910 39 H18 -0.5572 1.9944 -0.9866 H 1 <0> 0.0848 40 H19 -5.8418 2.0013 -1.2700 H 1 <0> 0.4154 41 H20 -4.8740 1.2009 -4.0840 H 1 <0> 0.1022 42 H21 -5.1365 -0.5202 -3.7137 H 1 <0> 0.1011 43 H22 -6.3344 0.6930 -3.2022 H 1 <0> 0.0847 44 H23 -1.6766 4.9653 5.5332 H 1 <0> 0.3874 45 N2 -1.7919 3.3701 8.2818 N.4 1 <0> -0.5133 46 H24 -1.1634 2.5625 8.3652 H 1 <0> 0.4344 47 H25 -1.2394 4.2168 8.1034 H 1 <0> 0.4362 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 45 1 8 3 27 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 4 45 1 15 5 6 1 16 5 7 1 17 5 22 1 18 7 8 1 19 7 32 1 20 7 33 1 21 8 9 1 22 9 14 ar 23 9 10 ar 24 10 11 ar 25 10 34 1 26 11 12 ar 27 11 35 1 28 12 13 ar 29 12 18 1 30 13 14 ar 31 13 36 1 32 14 15 1 33 15 16 2 34 15 17 1 35 17 37 1 36 17 38 1 37 17 39 1 38 18 19 am 39 18 40 1 40 19 20 2 41 19 21 1 42 21 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 45 46 1 47 45 47 1 @MOLECULE ZINC01596412 49 50 0 0 0 SMALL USER_CHARGES 1-(4-butoxyphenyl)-3-(4-dimethylaminophenyl)-thiourea @ATOM 1 C1 2.4121 7.0296 4.4137 C.3 1 <0> -0.1527 2 C2 2.5951 5.5299 4.1724 C.3 1 <0> -0.1222 3 C3 1.6842 5.0827 3.0273 C.3 1 <0> -0.1199 4 C4 1.8672 3.5830 2.7860 C.3 1 <0> 0.0573 5 O1 1.0165 3.1653 1.7165 O.3 1 <0> -0.3145 6 C5 1.0577 1.8505 1.3723 C.ar 1 <0> 0.1425 7 C6 0.2573 1.3780 0.3425 C.ar 1 <0> -0.1516 8 C7 0.2986 0.0428 -0.0075 C.ar 1 <0> -0.0776 9 C8 1.1415 -0.8269 0.6716 C.ar 1 <0> 0.0751 10 C9 1.9424 -0.3532 1.7023 C.ar 1 <0> -0.0233 11 C10 1.9001 0.9823 2.0512 C.ar 1 <0> -0.2038 12 N1 1.1843 -2.1814 0.3168 N.pl3 1 <0> -0.6239 13 C11 2.3711 -2.8058 0.1830 C.2 1 <0> 0.5485 14 S1 3.8214 -1.9775 0.5594 S.2 1 <0> -0.5996 15 N2 2.4163 -4.0822 -0.2472 N.pl3 1 <0> -0.6169 16 C12 3.6351 -4.7737 -0.2628 C.ar 1 <0> 0.0570 17 C13 3.9296 -5.6378 -1.3091 C.ar 1 <0> -0.0709 18 C14 5.1325 -6.3154 -1.3270 C.ar 1 <0> -0.1944 19 C15 6.0435 -6.1404 -0.2934 C.ar 1 <0> 0.2228 20 C16 5.7464 -5.2802 0.7556 C.ar 1 <0> -0.1886 21 C17 4.5456 -4.5990 0.7709 C.ar 1 <0> -0.0223 22 N3 7.2606 -6.8304 -0.3092 N.pl3 1 <0> -0.6369 23 C18 8.2217 -6.6455 0.7809 C.3 1 <0> 0.0909 24 C19 7.5738 -7.7379 -1.4159 C.3 1 <0> 0.0916 25 H1 2.6714 7.5777 3.5080 H 1 <0> 0.0561 26 H2 1.3734 7.2314 4.6757 H 1 <0> 0.0558 27 H3 3.0610 7.3482 5.2295 H 1 <0> 0.0575 28 H4 2.3357 4.9818 5.0782 H 1 <0> 0.0650 29 H5 3.6337 5.3281 3.9105 H 1 <0> 0.0656 30 H6 1.9436 5.6308 2.1215 H 1 <0> 0.0742 31 H7 0.6456 5.2845 3.2892 H 1 <0> 0.0738 32 H8 1.6078 3.0349 3.6918 H 1 <0> 0.0636 33 H9 2.9058 3.3812 2.5240 H 1 <0> 0.0648 34 H10 -0.3950 2.0554 -0.1885 H 1 <0> 0.1357 35 H11 -0.3249 -0.3250 -0.8090 H 1 <0> 0.1304 36 H12 2.5980 -1.0291 2.2311 H 1 <0> 0.1505 37 H13 2.5229 1.3508 2.8528 H 1 <0> 0.1328 38 H14 0.3597 -2.6699 0.1675 H 1 <0> 0.4069 39 H15 1.6052 -4.5223 -0.5460 H 1 <0> 0.4054 40 H16 3.2196 -5.7767 -2.1109 H 1 <0> 0.1225 41 H17 5.3634 -6.9843 -2.1429 H 1 <0> 0.1271 42 H18 6.4546 -5.1443 1.5597 H 1 <0> 0.1277 43 H19 4.3146 -3.9300 1.5867 H 1 <0> 0.1448 44 H20 8.0263 -7.3765 1.5655 H 1 <0> 0.0495 45 H21 9.2338 -6.7828 0.4001 H 1 <0> 0.0670 46 H22 8.1201 -5.6395 1.1880 H 1 <0> 0.0712 47 H23 8.0853 -7.1861 -2.2046 H 1 <0> 0.0493 48 H24 8.2187 -8.5399 -1.0567 H 1 <0> 0.0671 49 H25 6.6506 -8.1628 -1.8097 H 1 <0> 0.0690 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 6 11 ar 16 6 7 ar 17 7 8 ar 18 7 34 1 19 8 9 ar 20 8 35 1 21 9 10 ar 22 9 12 1 23 10 11 ar 24 10 36 1 25 11 37 1 26 12 13 1 27 12 38 1 28 13 14 2 29 13 15 1 30 15 16 1 31 15 39 1 32 16 21 ar 33 16 17 ar 34 17 18 ar 35 17 40 1 36 18 19 ar 37 18 41 1 38 19 20 ar 39 19 22 1 40 20 21 ar 41 20 42 1 42 21 43 1 43 22 23 1 44 22 24 1 45 23 44 1 46 23 45 1 47 23 46 1 48 24 47 1 49 24 48 1 50 24 49 1 @MOLECULE ZINC01700946 26 26 0 0 0 SMALL USER_CHARGES 5-nitro-2-propoxy-aniline @ATOM 1 C1 2.3805 4.2489 0.0021 C.3 1 <0> -0.1518 2 C2 1.0269 3.5358 0.0112 C.3 1 <0> -0.1236 3 C3 1.2479 2.0219 0.0010 C.3 1 <0> 0.0557 4 O1 -0.0164 1.3559 0.0095 O.3 1 <0> -0.3092 5 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1112 6 C5 1.2098 -0.6819 -0.0132 C.ar 1 <0> -0.1664 7 C6 1.2271 -2.0646 -0.0203 C.ar 1 <0> -0.0673 8 C7 0.0408 -2.7745 -0.0129 C.ar 1 <0> -0.0314 9 C8 -1.1687 -2.1057 0.0018 C.ar 1 <0> -0.1136 10 C9 -1.1938 -0.7187 0.0154 C.ar 1 <0> 0.1997 11 N1 -2.4172 -0.0391 0.0365 N.pl3 1 <0> -0.8627 12 N2 0.0660 -4.2544 -0.0201 N.pl3 1 <0> 0.0324 13 O2 1.1310 -4.8452 -0.0327 O.2 1 <0> -0.1616 14 O3 -0.9783 -4.8813 -0.0136 O.3 1 <0> -0.1635 15 H1 2.9329 3.9684 -0.8947 H 1 <0> 0.0593 16 H2 2.2231 5.3275 0.0094 H 1 <0> 0.0675 17 H3 2.9499 3.9589 0.8852 H 1 <0> 0.0592 18 H4 0.4575 3.8259 -0.8718 H 1 <0> 0.0752 19 H5 0.4745 3.8163 0.9081 H 1 <0> 0.0751 20 H6 1.8173 1.7319 0.8840 H 1 <0> 0.0682 21 H7 1.8003 1.7414 -0.8958 H 1 <0> 0.0683 22 H8 2.1384 -0.1303 -0.0190 H 1 <0> 0.1515 23 H9 2.1699 -2.5913 -0.0314 H 1 <0> 0.1543 24 H10 -2.0940 -2.6627 0.0080 H 1 <0> 0.1579 25 H11 -2.4332 0.9308 0.0419 H 1 <0> 0.4101 26 H12 -3.2490 -0.5379 0.0458 H 1 <0> 0.4056 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 22 1 16 7 8 ar 17 7 23 1 18 8 9 ar 19 8 12 1 20 9 10 ar 21 9 24 1 22 10 11 1 23 11 25 1 24 11 26 1 25 12 13 2 26 12 14 1 @MOLECULE ZINC01842725 36 36 0 0 0 SMALL USER_CHARGES 5-amino-N-butyl-2-prop-2-ynoxy-benzamide @ATOM 1 C1 -6.8908 -4.9981 0.0047 C.3 1 <0> -0.1530 2 C2 -7.1841 -3.4965 0.0147 C.3 1 <0> -0.1223 3 C3 -5.8661 -2.7194 0.0132 C.3 1 <0> -0.1320 4 C4 -6.1594 -1.2178 0.0232 C.3 1 <0> 0.1192 5 N1 -4.8975 -0.4737 0.0218 N.am 1 <0> -0.7321 6 C5 -4.9098 0.8740 0.0296 C.2 1 <0> 0.5572 7 O1 -5.9683 1.4723 0.0379 O.2 1 <0> -0.5122 8 C6 -3.6388 1.6234 0.0281 C.ar 1 <0> -0.1225 9 C7 -2.4208 0.9393 0.0186 C.ar 1 <0> -0.1297 10 C8 -1.2326 1.6491 0.0169 C.ar 1 <0> 0.1756 11 C9 -1.2496 3.0401 0.0302 C.ar 1 <0> -0.1256 12 C10 -2.4494 3.7221 0.0339 C.ar 1 <0> -0.1699 13 C11 -3.6478 3.0241 0.0358 C.ar 1 <0> 0.1338 14 O2 -4.8268 3.6969 0.0455 O.3 1 <0> -0.2779 15 C12 -4.7593 5.1242 0.0529 C.3 1 <0> 0.1688 16 C13 -6.1224 5.6799 0.0629 C.1 1 <0> -0.2010 17 C14 -7.2095 6.1231 0.0709 C.1 1 <0> -0.1546 18 N2 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.8804 19 H1 -6.3128 -5.2613 0.8906 H 1 <0> 0.0543 20 H2 -7.8297 -5.5517 0.0058 H 1 <0> 0.0565 21 H3 -6.3209 -5.2510 -0.8893 H 1 <0> 0.0544 22 H4 -7.7540 -3.2435 0.9088 H 1 <0> 0.0657 23 H5 -7.7621 -3.2333 -0.8711 H 1 <0> 0.0657 24 H6 -5.2962 -2.9723 -0.8808 H 1 <0> 0.0689 25 H7 -5.2881 -2.9826 0.8991 H 1 <0> 0.0689 26 H8 -6.7293 -0.9648 0.9173 H 1 <0> 0.0681 27 H9 -6.7374 -0.9546 -0.8626 H 1 <0> 0.0681 28 H10 -4.0530 -0.9510 0.0152 H 1 <0> 0.3972 29 H11 -2.4063 -0.1406 0.0131 H 1 <0> 0.1300 30 H12 -0.3195 3.5889 0.0336 H 1 <0> 0.1302 31 H13 -2.4551 4.8021 0.0402 H 1 <0> 0.1372 32 H14 -4.2243 5.4581 0.9420 H 1 <0> 0.0854 33 H15 -4.2335 5.4677 -0.8379 H 1 <0> 0.0854 34 H16 -8.1818 6.5194 0.0780 H 1 <0> 0.2244 35 H17 0.0021 -0.0041 0.0020 H 1 <0> 0.3986 36 H18 0.8223 1.4622 0.0021 H 1 <0> 0.3995 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 1 9 3 24 1 10 3 25 1 11 4 5 1 12 4 26 1 13 4 27 1 14 5 6 am 15 5 28 1 16 6 7 2 17 6 8 1 18 8 13 ar 19 8 9 ar 20 9 10 ar 21 9 29 1 22 10 11 ar 23 10 18 1 24 11 12 ar 25 11 30 1 26 12 13 ar 27 12 31 1 28 13 14 1 29 14 15 1 30 15 16 1 31 15 32 1 32 15 33 1 33 16 17 3 34 17 34 1 35 18 35 1 36 18 36 1 @MOLECULE ZINC01846047 40 40 0 0 0 SMALL USER_CHARGES 2-(4-ethoxyphenyl)amino-N-propyl-propanamide @ATOM 1 C1 3.7382 1.5202 -0.0255 C.3 1 <0> -0.1512 2 C2 2.4238 0.7372 -0.0171 C.3 1 <0> -0.1361 3 C3 1.2475 1.7155 -0.0006 C.3 1 <0> 0.1163 4 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.7276 5 C4 -1.1873 1.6238 0.0165 C.2 1 <0> 0.5100 6 O1 -1.2037 2.8365 0.0232 O.2 1 <0> -0.5313 7 C5 -2.4820 0.8526 0.0185 C.3 1 <0> 0.1352 8 H1 -2.5355 0.2301 -0.8747 H 1 <0> 0.1036 9 C6 -2.5452 -0.0348 1.2632 C.3 1 <0> -0.1664 10 N2 -3.6084 1.7894 0.0289 N.pl3 1 <0> -0.7332 11 C7 -4.8511 1.3951 -0.4795 C.ar 1 <0> 0.1854 12 C8 -5.0155 0.1180 -0.9992 C.ar 1 <0> -0.1626 13 C9 -6.2438 -0.2721 -1.4960 C.ar 1 <0> -0.1591 14 C10 -7.3100 0.6150 -1.4855 C.ar 1 <0> 0.0737 15 C11 -7.1451 1.8928 -0.9718 C.ar 1 <0> -0.1009 16 C12 -5.9189 2.2827 -0.4699 C.ar 1 <0> -0.1506 17 O2 -8.5178 0.2318 -1.9796 O.3 1 <0> -0.3201 18 C13 -8.6164 -1.0982 -2.4928 C.3 1 <0> 0.0565 19 C14 -10.0385 -1.3450 -3.0001 C.3 1 <0> -0.1531 20 H2 3.7960 2.1428 0.8674 H 1 <0> 0.0586 21 H3 4.5762 0.8232 -0.0372 H 1 <0> 0.0618 22 H4 3.7790 2.1523 -0.9125 H 1 <0> 0.0586 23 H5 2.3830 0.1051 0.8699 H 1 <0> 0.0697 24 H6 2.3661 0.1146 -0.9100 H 1 <0> 0.0695 25 H7 1.2883 2.3477 -0.8877 H 1 <0> 0.0693 26 H8 1.3053 2.3381 0.8922 H 1 <0> 0.0695 27 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.4023 28 H10 -1.7072 -0.7318 1.2554 H 1 <0> 0.0681 29 H11 -2.4918 0.5877 2.1563 H 1 <0> 0.0661 30 H12 -3.4817 -0.5926 1.2646 H 1 <0> 0.0745 31 H13 -3.4927 2.6829 0.3882 H 1 <0> 0.4090 32 H14 -4.1843 -0.5715 -1.0112 H 1 <0> 0.1226 33 H15 -6.3731 -1.2668 -1.8961 H 1 <0> 0.1260 34 H16 -7.9758 2.5828 -0.9640 H 1 <0> 0.1308 35 H17 -5.7908 3.2776 -0.0696 H 1 <0> 0.1287 36 H18 -7.9107 -1.2240 -3.3140 H 1 <0> 0.0587 37 H19 -8.3840 -1.8111 -1.7016 H 1 <0> 0.0588 38 H20 -10.7442 -1.2191 -2.1790 H 1 <0> 0.0659 39 H21 -10.2709 -0.6321 -3.7913 H 1 <0> 0.0659 40 H22 -10.1138 -2.3594 -3.3916 H 1 <0> 0.0772 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 am 12 4 27 1 13 5 6 2 14 5 7 1 15 7 8 1 16 7 9 1 17 7 10 1 18 9 28 1 19 9 29 1 20 9 30 1 21 10 11 1 22 10 31 1 23 11 16 ar 24 11 12 ar 25 12 13 ar 26 12 32 1 27 13 14 ar 28 13 33 1 29 14 15 ar 30 14 17 1 31 15 16 ar 32 15 34 1 33 16 35 1 34 17 18 1 35 18 19 1 36 18 36 1 37 18 37 1 38 19 38 1 39 19 39 1 40 19 40 1 @MOLECULE ZINC01846050 40 40 0 0 0 SMALL USER_CHARGES 2-(4-ethoxyphenyl)amino-N-propyl-propanamide @ATOM 1 C1 1.6124 -2.7664 5.1105 C.3 1 <0> -0.1512 2 C2 0.8725 -2.2595 3.8710 C.3 1 <0> -0.1361 3 C3 0.8517 -0.7297 3.8794 C.3 1 <0> 0.1163 4 N1 0.1432 -0.2444 2.6925 N.am 1 <0> -0.7276 5 C4 0.0000 1.0800 2.4877 C.2 1 <0> 0.5100 6 O1 0.4578 1.8700 3.2860 O.2 1 <0> -0.5313 7 C5 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1353 8 H1 -1.7514 1.2020 1.2746 H 1 <0> 0.1035 9 C6 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1666 10 N2 -0.7487 3.0441 1.2749 N.pl3 1 <0> -0.7332 11 C7 -1.7574 3.7339 0.5930 C.ar 1 <0> 0.1854 12 C8 -2.7365 3.0305 -0.0960 C.ar 1 <0> -0.1625 13 C9 -3.7347 3.7120 -0.7642 C.ar 1 <0> -0.1591 14 C10 -3.7534 5.0989 -0.7560 C.ar 1 <0> 0.0737 15 C11 -2.7726 5.8024 -0.0727 C.ar 1 <0> -0.1010 16 C12 -1.7766 5.1224 0.6004 C.ar 1 <0> -0.1506 17 O2 -4.7338 5.7693 -1.4186 O.3 1 <0> -0.3201 18 C13 -5.7114 4.9814 -2.1009 C.3 1 <0> 0.0565 19 C14 -6.7245 5.9035 -2.7822 C.3 1 <0> -0.1531 20 H2 1.1023 -2.4148 6.0073 H 1 <0> 0.0586 21 H3 1.6272 -3.8562 5.1045 H 1 <0> 0.0618 22 H4 2.6350 -2.3891 5.1028 H 1 <0> 0.0586 23 H5 -0.1501 -2.6368 3.8787 H 1 <0> 0.0695 24 H6 1.3826 -2.6110 2.9742 H 1 <0> 0.0696 25 H7 1.8743 -0.3524 3.8717 H 1 <0> 0.0695 26 H8 0.3415 -0.3782 4.7762 H 1 <0> 0.0693 27 H9 -0.2230 -0.8762 2.0541 H 1 <0> 0.4023 28 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.0681 29 H11 1.0099 1.4631 0.0003 H 1 <0> 0.0661 30 H12 -0.5399 1.4469 -0.8751 H 1 <0> 0.0746 31 H13 -0.0627 3.5358 1.7528 H 1 <0> 0.4090 32 H14 -2.7197 1.9506 -0.1060 H 1 <0> 0.1226 33 H15 -4.4988 3.1650 -1.2965 H 1 <0> 0.1260 34 H16 -2.7879 6.8823 -0.0668 H 1 <0> 0.1308 35 H17 -1.0132 5.6703 1.1327 H 1 <0> 0.1287 36 H18 -5.2199 4.3633 -2.8523 H 1 <0> 0.0589 37 H19 -6.2268 4.3416 -1.3846 H 1 <0> 0.0587 38 H20 -7.4702 5.3026 -3.3027 H 1 <0> 0.0772 39 H21 -7.2159 6.5216 -2.0309 H 1 <0> 0.0659 40 H22 -6.2091 6.5434 -3.4985 H 1 <0> 0.0659 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 am 12 4 27 1 13 5 6 2 14 5 7 1 15 7 8 1 16 7 9 1 17 7 10 1 18 9 28 1 19 9 29 1 20 9 30 1 21 10 11 1 22 10 31 1 23 11 16 ar 24 11 12 ar 25 12 13 ar 26 12 32 1 27 13 14 ar 28 13 33 1 29 14 15 ar 30 14 17 1 31 15 16 ar 32 15 34 1 33 16 35 1 34 17 18 1 35 18 19 1 36 18 36 1 37 18 37 1 38 19 38 1 39 19 39 1 40 19 40 1 @MOLECULE ZINC01846283 60 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0047 1.4919 0.0788 C.3 1 <0> -0.1793 2 C2 0.0281 -0.0379 0.0643 C.3 1 <0> 0.0547 3 C3 0.7768 -0.5481 1.2973 C.3 1 <0> -0.1796 4 C4 -1.4062 -0.5701 0.0821 C.3 1 <0> -0.1775 5 N1 0.7090 -0.5058 -1.1503 N.4 1 <0> -0.4981 6 C5 2.0862 0.0052 -1.1674 C.3 1 <0> -0.0515 7 C6 2.7953 -0.4821 -2.4326 C.3 1 <0> 0.0882 8 H1 2.7343 -1.5690 -2.4875 H 1 <0> 0.1338 9 C7 4.2639 -0.0552 -2.3906 C.3 1 <0> 0.0300 10 O1 4.9531 -0.6085 -3.5135 O.3 1 <0> -0.3025 11 C8 6.2778 -0.3231 -3.6267 C.ar 1 <0> 0.1008 12 C9 6.9004 0.4683 -2.6727 C.ar 1 <0> -0.1878 13 C10 8.2457 0.7585 -2.7871 C.ar 1 <0> -0.0796 14 C11 8.9751 0.2576 -3.8570 C.ar 1 <0> 0.1395 15 C12 8.3513 -0.5348 -4.8112 C.ar 1 <0> -0.1051 16 C13 7.0071 -0.8283 -4.6931 C.ar 1 <0> -0.1229 17 N2 10.3403 0.5521 -3.9739 N.am 1 <0> -0.6877 18 C14 10.8059 1.7553 -3.5841 C.2 1 <0> 0.7056 19 O2 10.0579 2.5540 -3.0538 O.2 1 <0> -0.5753 20 N3 12.1005 2.0733 -3.7821 N.am 1 <0> -0.7357 21 C15 12.6066 3.3812 -3.3584 C.3 1 <0> 0.1630 22 C16 12.3376 4.4123 -4.4563 C.3 1 <0> -0.1298 23 C17 12.8662 5.7782 -4.0138 C.3 1 <0> -0.1175 24 C18 14.3721 5.6845 -3.7601 C.3 1 <0> -0.1240 25 C19 14.6411 4.6534 -2.6622 C.3 1 <0> -0.1163 26 C20 14.1125 3.2875 -3.1047 C.3 1 <0> -0.1272 27 O3 2.1659 0.0890 -3.5814 O.3 1 <0> -0.5430 28 H2 1.0266 1.8710 0.0661 H 1 <0> 0.0809 29 H3 -0.5286 1.8554 -0.7996 H 1 <0> 0.0836 30 H4 -0.5005 1.8390 0.9801 H 1 <0> 0.1071 31 H5 0.2716 -0.2010 2.1986 H 1 <0> 0.1072 32 H6 0.7935 -1.6380 1.2870 H 1 <0> 0.0837 33 H7 1.7986 -0.1690 1.2846 H 1 <0> 0.0814 34 H8 -1.9395 -0.2066 -0.7962 H 1 <0> 0.0833 35 H9 -1.3895 -1.6599 0.0719 H 1 <0> 0.0832 36 H10 -1.9114 -0.2229 0.9834 H 1 <0> 0.1075 37 H11 0.7244 -1.5146 -1.1599 H 1 <0> 0.4285 38 H12 2.0695 1.0950 -1.1572 H 1 <0> 0.1419 39 H13 2.6195 -0.3583 -0.2891 H 1 <0> 0.1476 40 H14 4.3273 1.0324 -2.4253 H 1 <0> 0.0764 41 H15 4.7212 -0.4166 -1.4695 H 1 <0> 0.0804 42 H16 6.3330 0.8579 -1.8405 H 1 <0> 0.1261 43 H17 8.7302 1.3753 -2.0447 H 1 <0> 0.1466 44 H18 8.9182 -0.9248 -5.6437 H 1 <0> 0.1368 45 H19 6.5227 -1.4481 -5.4331 H 1 <0> 0.1372 46 H20 10.9501 -0.1100 -4.3354 H 1 <0> 0.4089 47 H21 12.6972 1.4362 -4.2052 H 1 <0> 0.3984 48 H22 12.1020 3.6865 -2.4417 H 1 <0> 0.0899 49 H23 12.8422 4.1070 -5.3730 H 1 <0> 0.0638 50 H24 11.2648 4.4790 -4.6371 H 1 <0> 0.0667 51 H25 12.6745 6.5127 -4.7960 H 1 <0> 0.0663 52 H26 12.3616 6.0835 -3.0972 H 1 <0> 0.0645 53 H27 14.8767 5.3792 -4.6767 H 1 <0> 0.0638 54 H28 14.7486 6.6576 -3.4448 H 1 <0> 0.0663 55 H29 15.7139 4.5867 -2.4814 H 1 <0> 0.0699 56 H30 14.1365 4.9587 -1.7455 H 1 <0> 0.0658 57 H31 14.3042 2.5530 -2.3225 H 1 <0> 0.0693 58 H32 14.6172 2.9823 -4.0213 H 1 <0> 0.0694 59 H33 2.1827 1.0557 -3.5993 H 1 <0> 0.3901 60 H34 0.2153 -0.1693 -1.9634 H 1 <0> 0.4321 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 31 1 9 3 32 1 10 3 33 1 11 4 34 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 37 1 16 5 60 1 17 6 7 1 18 6 38 1 19 6 39 1 20 7 8 1 21 7 9 1 22 7 27 1 23 9 10 1 24 9 40 1 25 9 41 1 26 10 11 1 27 11 16 ar 28 11 12 ar 29 12 13 ar 30 12 42 1 31 13 14 ar 32 13 43 1 33 14 15 ar 34 14 17 1 35 15 16 ar 36 15 44 1 37 16 45 1 38 17 18 am 39 17 46 1 40 18 19 2 41 18 20 am 42 20 21 1 43 20 47 1 44 21 26 1 45 21 22 1 46 21 48 1 47 22 23 1 48 22 49 1 49 22 50 1 50 23 24 1 51 23 51 1 52 23 52 1 53 24 25 1 54 24 53 1 55 24 54 1 56 25 26 1 57 25 55 1 58 25 56 1 59 26 57 1 60 26 58 1 61 27 59 1 @MOLECULE ZINC01846541 31 31 0 0 0 SMALL USER_CHARGES N-(5-nitro-2-propoxy-phenyl)acetamide @ATOM 1 C1 -0.7501 1.5841 1.2591 C.3 1 <0> -0.1521 2 C2 -0.0279 1.0921 0.0033 C.3 1 <0> -0.1234 3 C3 -0.7690 1.5897 -1.2393 C.3 1 <0> 0.0533 4 O1 -0.0945 1.1301 -2.4122 O.3 1 <0> -0.3064 5 C4 -0.6278 1.4872 -3.6109 C.ar 1 <0> 0.1553 6 C5 -1.7750 2.2629 -3.6572 C.ar 1 <0> -0.1889 7 C6 -2.3157 2.6256 -4.8767 C.ar 1 <0> -0.0294 8 C7 -1.7145 2.2167 -6.0529 C.ar 1 <0> -0.0607 9 C8 -0.5701 1.4429 -6.0154 C.ar 1 <0> -0.0382 10 C9 -0.0190 1.0791 -4.7954 C.ar 1 <0> 0.1230 11 N1 1.1445 0.2993 -4.7548 N.am 1 <0> -0.6616 12 C10 2.0000 0.3106 -5.7962 C.2 1 <0> 0.5102 13 O2 1.8159 1.0698 -6.7241 O.2 1 <0> -0.5194 14 C11 3.1853 -0.6199 -5.8078 C.3 1 <0> -0.1686 15 N2 -2.2979 2.6093 -7.3555 N.pl3 1 <0> 0.0330 16 O3 -3.3063 3.2916 -7.3903 O.2 1 <0> -0.1618 17 O4 -1.7696 2.2499 -8.3924 O.3 1 <0> -0.1546 18 H1 -0.7728 2.6739 1.2617 H 1 <0> 0.0596 19 H2 -1.7699 1.1994 1.2660 H 1 <0> 0.0597 20 H3 -0.2220 1.2296 2.1443 H 1 <0> 0.0683 21 H4 -0.0051 0.0023 0.0007 H 1 <0> 0.0761 22 H5 0.9920 1.4767 -0.0036 H 1 <0> 0.0760 23 H6 -1.7889 1.2050 -1.2324 H 1 <0> 0.0712 24 H7 -0.7918 2.6794 -1.2367 H 1 <0> 0.0710 25 H8 -2.2466 2.5845 -2.7404 H 1 <0> 0.1568 26 H9 -3.2100 3.2302 -4.9108 H 1 <0> 0.1593 27 H10 -0.1025 1.1253 -6.9356 H 1 <0> 0.1819 28 H11 1.3343 -0.2486 -3.9772 H 1 <0> 0.4217 29 H12 3.1846 -1.2206 -4.8982 H 1 <0> 0.0810 30 H13 3.1240 -1.2757 -6.6763 H 1 <0> 0.1046 31 H14 4.1048 -0.0366 -5.8571 H 1 <0> 0.1031 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 23 1 10 3 24 1 11 4 5 1 12 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 25 1 16 7 8 ar 17 7 26 1 18 8 9 ar 19 8 15 1 20 9 10 ar 21 9 27 1 22 10 11 1 23 11 12 am 24 11 28 1 25 12 13 2 26 12 14 1 27 14 29 1 28 14 30 1 29 14 31 1 30 15 16 2 31 15 17 1 @MOLECULE ZINC02001884 61 61 0 0 0 SMALL USER_CHARGES 3-[3-acetyl-4-(2-hydroxy-3-tert-butylamino-propoxy)-phenyl]-1,1-diethyl-urea @ATOM 1 C1 2.9920 0.6377 0.6409 C.3 1 <0> -0.1688 2 C2 2.1578 1.5816 1.5092 C.3 1 <0> 0.1253 3 N1 1.0213 2.0833 0.7326 N.am 1 <0> -0.6210 4 C3 1.1547 3.3155 -0.0484 C.3 1 <0> 0.0995 5 C4 0.7626 4.5137 0.8184 C.3 1 <0> -0.1767 6 C5 -0.1469 1.4112 0.7367 C.2 1 <0> 0.7074 7 O1 -0.2576 0.3885 1.3850 O.2 1 <0> -0.5739 8 N2 -1.1906 1.8697 0.0179 N.am 1 <0> -0.6868 9 C6 -2.3659 1.1112 -0.0735 C.ar 1 <0> 0.1311 10 C7 -2.2959 -0.2788 -0.0791 C.ar 1 <0> -0.0448 11 C8 -3.4469 -1.0353 -0.1628 C.ar 1 <0> -0.2016 12 C9 -4.6840 -0.4151 -0.2537 C.ar 1 <0> 0.1592 13 C10 -4.7634 0.9867 -0.2546 C.ar 1 <0> -0.1768 14 C11 -3.5908 1.7462 -0.1634 C.ar 1 <0> -0.0668 15 C12 -6.0682 1.6522 -0.3509 C.2 1 <0> 0.3945 16 O2 -7.0820 0.9907 -0.4297 O.2 1 <0> -0.4413 17 C13 -6.1484 3.1570 -0.3519 C.3 1 <0> -0.1937 18 O3 -5.8140 -1.1606 -0.3421 O.3 1 <0> -0.2709 19 C14 -5.6564 -2.5809 -0.3354 C.3 1 <0> 0.0228 20 C15 -7.0297 -3.2469 -0.4418 C.3 1 <0> 0.0894 21 H1 -7.6754 -2.8775 0.3549 H 1 <0> 0.1356 22 C16 -6.8728 -4.7631 -0.3095 C.3 1 <0> -0.0460 23 C17 -8.0796 -6.8621 -0.2888 C.3 1 <0> 0.0585 24 C18 -7.4675 -7.2142 1.0686 C.3 1 <0> -0.1786 25 C19 -9.4698 -7.4913 -0.3999 C.3 1 <0> -0.1778 26 C20 -7.1850 -7.4010 -1.4069 C.3 1 <0> -0.1780 27 O4 -7.6124 -2.9372 -1.7094 O.3 1 <0> -0.5394 28 H2 3.8375 0.2645 1.2187 H 1 <0> 0.0701 29 H3 2.3742 -0.2003 0.3182 H 1 <0> 0.0579 30 H4 3.3585 1.1766 -0.2328 H 1 <0> 0.0560 31 H5 2.7755 2.4197 1.8320 H 1 <0> 0.0812 32 H6 1.7912 1.0428 2.3830 H 1 <0> 0.0866 33 H7 2.1880 3.4274 -0.3769 H 1 <0> 0.0895 34 H8 0.5001 3.2668 -0.9186 H 1 <0> 0.0739 35 H9 -0.2707 4.4019 1.1469 H 1 <0> 0.0565 36 H10 1.4172 4.5625 1.6885 H 1 <0> 0.0646 37 H11 0.8618 5.4305 0.2372 H 1 <0> 0.0738 38 H12 -1.1286 2.7245 -0.4363 H 1 <0> 0.4096 39 H13 -1.3354 -0.7682 -0.0130 H 1 <0> 0.1466 40 H14 -3.3839 -2.1134 -0.1620 H 1 <0> 0.1341 41 H15 -3.6429 2.8249 -0.1637 H 1 <0> 0.1471 42 H16 -5.2273 3.5399 -0.2810 H 1 <0> 0.0726 43 H17 -6.6123 3.4955 -1.2783 H 1 <0> 0.0966 44 H18 -6.7464 3.4896 0.4965 H 1 <0> 0.0963 45 H19 -5.0399 -2.8820 -1.1823 H 1 <0> 0.0772 46 H20 -5.1743 -2.8886 0.5925 H 1 <0> 0.0824 47 H21 -6.2271 -5.1325 -1.1062 H 1 <0> 0.1394 48 H22 -6.4284 -4.9993 0.6573 H 1 <0> 0.1463 49 H23 -8.1048 -6.8302 1.8651 H 1 <0> 0.0833 50 H24 -7.3845 -8.2972 1.1598 H 1 <0> 0.1065 51 H25 -6.4771 -6.7660 1.1478 H 1 <0> 0.0806 52 H26 -9.9058 -7.2405 -1.3669 H 1 <0> 0.0830 53 H27 -9.3868 -8.5743 -0.3087 H 1 <0> 0.1069 54 H28 -10.1071 -7.1073 0.3966 H 1 <0> 0.0831 55 H29 -6.1946 -6.9528 -1.3277 H 1 <0> 0.0799 56 H30 -7.1020 -8.4840 -1.3156 H 1 <0> 0.1065 57 H31 -7.6210 -7.1502 -2.3738 H 1 <0> 0.0828 58 H32 -7.0903 -3.2371 -2.4661 H 1 <0> 0.3871 59 N3 -8.2006 -5.3972 -0.4131 N.4 1 <0> -0.5077 60 H33 -8.6154 -5.1677 -1.3239 H 1 <0> 0.4359 61 H34 -8.8049 -5.0424 0.3373 H 1 <0> 0.4333 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 3 6 am 10 4 5 1 11 4 33 1 12 4 34 1 13 5 35 1 14 5 36 1 15 5 37 1 16 6 7 2 17 6 8 am 18 8 9 1 19 8 38 1 20 9 14 ar 21 9 10 ar 22 10 11 ar 23 10 39 1 24 11 12 ar 25 11 40 1 26 12 13 ar 27 12 18 1 28 13 14 ar 29 13 15 1 30 14 41 1 31 15 16 2 32 15 17 1 33 17 42 1 34 17 43 1 35 17 44 1 36 18 19 1 37 19 20 1 38 19 45 1 39 19 46 1 40 20 21 1 41 20 22 1 42 20 27 1 43 22 47 1 44 22 48 1 45 22 59 1 46 23 24 1 47 23 25 1 48 23 26 1 49 23 59 1 50 24 49 1 51 24 50 1 52 24 51 1 53 25 52 1 54 25 53 1 55 25 54 1 56 26 55 1 57 26 56 1 58 26 57 1 59 27 58 1 60 59 60 1 61 59 61 1 @MOLECULE ZINC02003713 42 42 0 0 0 SMALL USER_CHARGES 1-dibutylphosphoryloxy-4-nitro-benzene @ATOM 1 C1 3.6851 -6.5549 1.2813 C.3 1 <0> -0.1576 2 C2 2.4712 -6.2681 0.3953 C.3 1 <0> -0.1224 3 C3 2.4283 -4.7768 0.0561 C.3 1 <0> -0.1125 4 C4 1.2143 -4.4900 -0.8299 C.3 1 <0> -0.7582 5 P1 1.1632 -2.7131 -1.2340 P.3 1 <0> 2.3786 6 O1 2.4489 -2.3091 -1.8457 O.2 1 <0> -0.9533 7 C5 -0.1946 -2.3958 -2.4082 C.3 1 <0> -0.7586 8 C6 -0.1676 -0.9265 -2.8343 C.3 1 <0> -0.1125 9 C7 -1.3639 -0.6369 -3.7431 C.3 1 <0> -0.1227 10 C8 -1.3368 0.8323 -4.1691 C.3 1 <0> -0.1577 11 O2 0.9187 -1.8635 0.1115 O.3 1 <0> -0.5928 12 C9 -0.2233 -2.1902 0.7717 C.ar 1 <0> 0.1267 13 C10 -0.1958 -3.1469 1.7760 C.ar 1 <0> -0.1437 14 C11 -1.3580 -3.4770 2.4459 C.ar 1 <0> -0.0281 15 C12 -2.5479 -2.8547 2.1163 C.ar 1 <0> -0.0473 16 C13 -2.5779 -1.9009 1.1157 C.ar 1 <0> -0.0278 17 C14 -1.4185 -1.5673 0.4428 C.ar 1 <0> -0.1509 18 N1 -3.7917 -3.2105 2.8353 N.pl3 1 <0> 0.0244 19 O3 -3.7665 -4.0509 3.7166 O.2 1 <0> -0.1480 20 O4 -4.8404 -2.6630 2.5457 O.3 1 <0> -0.1483 21 H1 4.5958 -6.2765 0.7510 H 1 <0> 0.0602 22 H2 3.6087 -5.9751 2.2012 H 1 <0> 0.0566 23 H3 3.7157 -7.6173 1.5230 H 1 <0> 0.0574 24 H4 1.5604 -6.5464 0.9256 H 1 <0> 0.0592 25 H5 2.5476 -6.8479 -0.5245 H 1 <0> 0.0639 26 H6 3.3390 -4.4984 -0.4742 H 1 <0> 0.0924 27 H7 2.3518 -4.1970 0.9760 H 1 <0> 0.0680 28 H8 0.3036 -4.7683 -0.2996 H 1 <0> 0.0947 29 H9 1.2908 -5.0697 -1.7497 H 1 <0> 0.1202 30 H10 -0.0721 -3.0308 -3.2856 H 1 <0> 0.1202 31 H11 -1.1484 -2.6177 -1.9294 H 1 <0> 0.0954 32 H12 -0.2204 -0.2909 -1.9504 H 1 <0> 0.0687 33 H13 0.7569 -0.7218 -3.3743 H 1 <0> 0.0920 34 H14 -1.3110 -1.2726 -4.6269 H 1 <0> 0.0639 35 H15 -2.2883 -0.8416 -3.2030 H 1 <0> 0.0592 36 H16 -1.3897 1.4680 -3.2853 H 1 <0> 0.0569 37 H17 -0.4124 1.0370 -4.7092 H 1 <0> 0.0601 38 H18 -2.1891 1.0386 -4.8166 H 1 <0> 0.0574 39 H19 0.7333 -3.6335 2.0337 H 1 <0> 0.1651 40 H20 -1.3380 -4.2249 3.2248 H 1 <0> 0.1687 41 H21 -3.5087 -1.4166 0.8597 H 1 <0> 0.1685 42 H22 -1.4424 -0.8220 -0.3385 H 1 <0> 0.1642 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 2 15 5 7 1 16 5 11 1 17 7 8 1 18 7 30 1 19 7 31 1 20 8 9 1 21 8 32 1 22 8 33 1 23 9 10 1 24 9 34 1 25 9 35 1 26 10 36 1 27 10 37 1 28 10 38 1 29 11 12 1 30 12 17 ar 31 12 13 ar 32 13 14 ar 33 13 39 1 34 14 15 ar 35 14 40 1 36 15 16 ar 37 15 18 1 38 16 17 ar 39 16 41 1 40 17 42 1 41 18 19 2 42 18 20 1 @MOLECULE ZINC02015923 31 31 0 0 0 SMALL USER_CHARGES 1-(ethoxy-ethyl-phosphoryl)oxy-4-nitro-benzene @ATOM 1 C1 -3.1000 4.7977 -1.7712 C.3 1 <0> -0.1608 2 C2 -2.8148 4.1059 -0.4367 C.3 1 <0> 0.1137 3 O1 -1.4169 4.1822 -0.1498 O.3 1 <0> -0.7465 4 P1 -0.7418 3.4598 1.1208 P.3 1 <0> 2.3624 5 O2 -1.5638 3.7114 2.3256 O.2 1 <0> -1.0027 6 C3 -0.6417 1.6651 0.8173 C.3 1 <0> -0.7492 7 C4 0.2080 1.4051 -0.4282 C.3 1 <0> -0.1601 8 O3 0.7391 4.0490 1.3489 O.3 1 <0> -0.6184 9 C5 0.7659 5.3715 1.6605 C.ar 1 <0> 0.1413 10 C6 0.8233 6.3220 0.6516 C.ar 1 <0> -0.1372 11 C7 0.8456 7.6659 0.9709 C.ar 1 <0> -0.0351 12 C8 0.8214 8.0637 2.2948 C.ar 1 <0> -0.0459 13 C9 0.7695 7.1181 3.3023 C.ar 1 <0> -0.0334 14 C10 0.7417 5.7732 2.9882 C.ar 1 <0> -0.1127 15 N1 0.8517 9.5039 2.6342 N.pl3 1 <0> 0.0266 16 O4 0.8308 9.8555 3.8002 O.2 1 <0> -0.1510 17 O5 0.8974 10.3377 1.7475 O.3 1 <0> -0.1538 18 H1 -4.1663 4.7396 -1.9900 H 1 <0> 0.0807 19 H2 -2.7981 5.8433 -1.7103 H 1 <0> 0.0714 20 H3 -2.5390 4.3031 -2.5641 H 1 <0> 0.0658 21 H4 -3.1167 3.0604 -0.4975 H 1 <0> 0.0574 22 H5 -3.3758 4.6006 0.3562 H 1 <0> 0.0808 23 H6 -1.6443 1.2662 0.6629 H 1 <0> 0.1165 24 H7 -0.1847 1.1760 1.6776 H 1 <0> 0.1185 25 H8 0.2679 0.3319 -0.6096 H 1 <0> 0.0727 26 H9 1.2106 1.8039 -0.2737 H 1 <0> 0.0698 27 H10 -0.2490 1.8941 -1.2884 H 1 <0> 0.0685 28 H11 0.8464 6.0117 -0.3826 H 1 <0> 0.1616 29 H12 0.8858 8.4064 0.1857 H 1 <0> 0.1659 30 H13 0.7504 7.4313 4.3357 H 1 <0> 0.1675 31 H14 0.7008 5.0350 3.7755 H 1 <0> 0.1659 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 4 5 2 10 4 6 1 11 4 8 1 12 6 7 1 13 6 23 1 14 6 24 1 15 7 25 1 16 7 26 1 17 7 27 1 18 8 9 1 19 9 14 ar 20 9 10 ar 21 10 11 ar 22 10 28 1 23 11 12 ar 24 11 29 1 25 12 13 ar 26 12 15 1 27 13 14 ar 28 13 30 1 29 14 31 1 30 15 16 2 31 15 17 1 @MOLECULE ZINC02015924 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3929 1.6197 0.1638 C.3 1 <0> -0.1604 2 C2 -0.2641 0.0951 0.1542 C.3 1 <0> 0.1014 3 O1 -1.5636 -0.4921 0.0619 O.3 1 <0> -0.7206 4 P1 -1.8010 -2.0781 -0.0801 P.3 1 <0> 2.3538 5 O2 -1.0754 -2.5813 -1.2678 O.2 1 <0> -1.0001 6 C3 -3.5832 -2.4111 -0.2706 C.3 1 <0> -0.7461 7 C4 -4.3334 -1.8910 0.9572 C.3 1 <0> -0.1601 8 O3 -1.2539 -2.8228 1.2384 O.3 1 <0> -0.6404 9 C5 -1.1078 -4.1662 1.0939 C.ar 1 <0> 0.1527 10 C6 -2.1585 -5.0169 1.4052 C.ar 1 <0> -0.1554 11 C7 -2.0076 -6.3821 1.2571 C.ar 1 <0> -0.0326 12 C8 -0.8105 -6.9008 0.7990 C.ar 1 <0> -0.0521 13 C9 0.2383 -6.0551 0.4886 C.ar 1 <0> -0.0286 14 C10 0.0905 -4.6888 0.6295 C.ar 1 <0> -0.1102 15 N1 -0.6515 -8.3638 0.6412 N.pl3 1 <0> 0.0323 16 O4 -1.5679 -9.1042 0.9128 O.2 1 <0> -0.1542 17 O5 0.3947 -8.8184 0.2408 O.3 1 <0> -0.1471 18 H1 0.5983 2.0676 0.2343 H 1 <0> 0.0816 19 H2 -0.8760 1.9493 -0.7560 H 1 <0> 0.0698 20 H3 -0.9927 1.9283 1.0200 H 1 <0> 0.0671 21 H4 0.3357 -0.2134 -0.7020 H 1 <0> 0.0780 22 H5 0.2190 -0.2345 1.0740 H 1 <0> 0.0674 23 H6 -3.9536 -1.9069 -1.1632 H 1 <0> 0.1227 24 H7 -3.7440 -3.4849 -0.3668 H 1 <0> 0.1152 25 H8 -4.1726 -0.8172 1.0534 H 1 <0> 0.0732 26 H9 -5.3990 -2.0901 0.8433 H 1 <0> 0.0740 27 H10 -3.9630 -2.3952 1.8498 H 1 <0> 0.0647 28 H11 -3.0936 -4.6122 1.7633 H 1 <0> 0.1545 29 H12 -2.8251 -7.0447 1.4996 H 1 <0> 0.1651 30 H13 1.1725 -6.4627 0.1313 H 1 <0> 0.1687 31 H14 0.9086 -4.0283 0.3827 H 1 <0> 0.1655 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 4 5 2 10 4 6 1 11 4 8 1 12 6 7 1 13 6 23 1 14 6 24 1 15 7 25 1 16 7 26 1 17 7 27 1 18 8 9 1 19 9 14 ar 20 9 10 ar 21 10 11 ar 22 10 28 1 23 11 12 ar 24 11 29 1 25 12 13 ar 26 12 15 1 27 13 14 ar 28 13 30 1 29 14 31 1 30 15 16 2 31 15 17 1 @MOLECULE ZINC02034509 41 42 0 0 0 SMALL USER_CHARGES 4-[(4-chlorobenzoyl)-(4-methoxyphenyl)-amino]butanoic acid @ATOM 1 C1 3.7800 -8.8854 0.8892 C.3 1 <0> 0.0272 2 O1 2.5125 -8.2900 0.6046 O.3 1 <0> -0.3208 3 C2 2.4905 -6.9428 0.4217 C.ar 1 <0> 0.0995 4 C3 1.2931 -6.3006 0.1423 C.ar 1 <0> -0.1311 5 C4 1.2699 -4.9325 -0.0436 C.ar 1 <0> -0.1205 6 C5 2.4456 -4.1995 0.0498 C.ar 1 <0> 0.1206 7 C6 3.6447 -4.8437 0.3244 C.ar 1 <0> -0.1109 8 C7 3.6655 -6.2112 0.5152 C.ar 1 <0> -0.1826 9 N1 2.4229 -2.8120 -0.1385 N.am 1 <0> -0.5350 10 C8 3.6793 -2.0620 -0.2110 C.3 1 <0> 0.0604 11 C9 4.2020 -1.8045 1.2037 C.3 1 <0> -0.1276 12 C10 5.5141 -1.0212 1.1279 C.3 1 <0> -0.1583 13 C11 6.0289 -0.7676 2.5213 C.2 1 <0> 0.4588 14 O2 5.4098 -1.1719 3.4770 O.co2 1 <0> -0.6376 15 C12 1.2453 -2.1667 -0.2530 C.2 1 <0> 0.5616 16 O3 0.2038 -2.7635 -0.0602 O.2 1 <0> -0.5159 17 C13 1.2200 -0.7338 -0.6128 C.ar 1 <0> -0.1292 18 C14 0.1433 -0.2105 -1.3315 C.ar 1 <0> -0.0494 19 C15 0.1256 1.1274 -1.6648 C.ar 1 <0> -0.1208 20 C16 1.1729 1.9518 -1.2881 C.ar 1 <0> -0.0111 21 C17 2.2438 1.4385 -0.5750 C.ar 1 <0> -0.1137 22 C18 2.2728 0.1022 -0.2359 C.ar 1 <0> -0.1009 23 Cl1 1.1437 3.6350 -1.7118 Cl 1 <0> -0.0651 24 H1 3.6565 -9.9614 1.0124 H 1 <0> 0.0965 25 H2 4.4663 -8.6905 0.0651 H 1 <0> 0.0536 26 H3 4.1840 -8.4586 1.8072 H 1 <0> 0.0555 27 H4 0.3788 -6.8708 0.0696 H 1 <0> 0.1310 28 H5 0.3376 -4.4327 -0.2612 H 1 <0> 0.1789 29 H6 4.5603 -4.2749 0.3924 H 1 <0> 0.1349 30 H7 4.5973 -6.7118 0.7332 H 1 <0> 0.1308 31 H8 4.4152 -2.6392 -0.7708 H 1 <0> 0.0867 32 H9 3.5058 -1.1102 -0.7131 H 1 <0> 0.1153 33 H10 3.4660 -1.2273 1.7634 H 1 <0> 0.0727 34 H11 4.3755 -2.7563 1.7057 H 1 <0> 0.0790 35 H12 6.2500 -1.5984 0.5681 H 1 <0> 0.0692 36 H13 5.3406 -0.0694 0.6258 H 1 <0> 0.0668 37 H14 -0.6741 -0.8523 -1.6255 H 1 <0> 0.1432 38 H15 -0.7045 1.5323 -2.2246 H 1 <0> 0.1404 39 H16 3.0574 2.0862 -0.2837 H 1 <0> 0.1452 40 H17 3.1081 -0.2968 0.3204 H 1 <0> 0.1752 41 O4 7.1751 -0.0926 2.7008 O.co2 1 <0> -0.7726 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 28 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 29 1 16 8 30 1 17 9 10 1 18 9 15 am 19 10 11 1 20 10 31 1 21 10 32 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 2 29 13 41 1 30 15 16 2 31 15 17 1 32 17 22 ar 33 17 18 ar 34 18 19 ar 35 18 37 1 36 19 20 ar 37 19 38 1 38 20 21 ar 39 20 23 1 40 21 22 ar 41 21 39 1 42 22 40 1 @MOLECULE ZINC03812865 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3967 0.0097 C.ar 1 <0> -0.0867 2 C2 1.1624 2.1066 0.0023 C.ar 1 <0> -0.1743 3 C3 2.3810 1.4400 -0.0129 C.ar 1 <0> 0.1645 4 C4 2.4134 0.0355 -0.0207 C.ar 1 <0> -0.1741 5 C5 1.2183 -0.6842 -0.0132 C.ar 1 <0> -0.0055 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0180 7 N1 -1.1716 -0.7033 0.0099 N.2 1 <0> -0.2168 8 N2 -2.2974 -0.0736 0.0244 N.2 1 <0> -0.2168 9 C7 -3.4710 -0.7728 0.0322 C.ar 1 <0> 0.0180 10 C8 -3.4520 -2.1736 0.0303 C.ar 1 <0> -0.0867 11 C9 -4.6313 -2.8835 0.0382 C.ar 1 <0> -0.1744 12 C10 -5.8499 -2.2169 0.0481 C.ar 1 <0> 0.1646 13 C11 -5.8824 -0.8124 0.0501 C.ar 1 <0> -0.1740 14 C12 -4.6873 -0.0927 0.0479 C.ar 1 <0> -0.0056 15 C13 -7.1722 -0.1031 0.0605 C.2 1 <0> 0.5253 16 O1 -7.1977 1.1200 0.0622 O.co2 1 <0> -0.6895 17 O2 -8.2187 -0.7366 0.0674 O.co2 1 <0> -0.6738 18 O3 -7.0075 -2.9214 0.0553 O.3 1 <0> -0.4741 19 C14 3.7032 -0.6738 -0.0373 C.2 1 <0> 0.5253 20 O4 3.7286 -1.8969 -0.0440 O.co2 1 <0> -0.6895 21 O5 4.7497 -0.0403 -0.0443 O.co2 1 <0> -0.6738 22 O6 3.5386 2.1445 -0.0206 O.3 1 <0> -0.4741 23 H1 -0.9606 1.9217 0.0261 H 1 <0> 0.1352 24 H2 1.1401 3.1864 0.0079 H 1 <0> 0.1250 25 H3 1.2357 -1.7640 -0.0194 H 1 <0> 0.1411 26 H4 -2.5082 -2.6986 0.0223 H 1 <0> 0.1352 27 H5 -4.6090 -3.9633 0.0363 H 1 <0> 0.1250 28 H6 -4.7046 0.9871 0.0543 H 1 <0> 0.1411 29 H7 -7.3371 -3.1273 0.9408 H 1 <0> 0.3858 30 H8 3.8832 2.3445 0.8605 H 1 <0> 0.3858 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 25 1 12 6 7 1 13 7 8 2 14 8 9 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 26 1 19 11 12 ar 20 11 27 1 21 12 13 ar 22 12 18 1 23 13 14 ar 24 13 15 1 25 14 28 1 26 15 16 2 27 15 17 1 28 18 29 1 29 19 20 2 30 19 21 1 31 22 30 1 @MOLECULE ZINC03812683 29 30 0 0 0 SMALL USER_CHARGES 5-(4-carboxyphenyl)azo-2-hydroxy-benzoic acid @ATOM 1 C1 0.1334 -8.2239 2.3356 C.ar 1 <0> -0.0968 2 C2 0.1156 -6.8529 2.3316 C.ar 1 <0> -0.0761 3 C3 0.0951 -6.1576 1.1182 C.ar 1 <0> 0.0399 4 C4 0.0874 -6.8613 -0.0905 C.ar 1 <0> -0.1126 5 C5 0.1110 -8.2322 -0.0856 C.ar 1 <0> -0.0855 6 C6 0.1315 -8.9267 1.1274 C.ar 1 <0> -0.0886 7 C7 0.1516 -10.4030 1.1323 C.2 1 <0> 0.4887 8 O1 0.1698 -11.0067 2.1863 O.co2 1 <0> -0.6316 9 N1 0.0769 -4.7913 1.1136 N.2 1 <0> -0.2254 10 N2 0.0580 -4.1502 -0.0056 N.2 1 <0> -0.2076 11 C8 0.0398 -2.7861 -0.0102 C.ar 1 <0> 0.0167 12 C9 0.0417 -2.0808 1.2012 C.ar 1 <0> -0.0833 13 C10 0.0230 -0.7050 1.2018 C.ar 1 <0> -0.1745 14 C11 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1652 15 C12 -0.0058 -0.6992 -1.2179 C.ar 1 <0> -0.1533 16 C13 0.0189 -2.0925 -1.2203 C.ar 1 <0> 0.0049 17 C14 -0.0345 0.0424 -2.4919 C.2 1 <0> 0.4936 18 O2 -0.0514 1.2573 -2.4873 O.co2 1 <0> -0.6180 19 O3 -0.0163 1.3509 0.0095 O.3 1 <0> -0.4756 20 H1 0.1492 -8.7608 3.2726 H 1 <0> 0.1340 21 H2 0.1178 -6.3100 3.2652 H 1 <0> 0.1271 22 H3 0.0670 -6.3249 -1.0277 H 1 <0> 0.1339 23 H4 0.1099 -8.7756 -1.0189 H 1 <0> 0.1346 24 H5 0.0583 -2.6191 2.1373 H 1 <0> 0.1351 25 H6 0.0242 -0.1676 2.1386 H 1 <0> 0.1264 26 H7 0.0170 -2.6332 -2.1552 H 1 <0> 0.1471 27 H8 0.8616 1.7562 0.0033 H 1 <0> 0.3874 28 O4 0.1498 -11.0806 -0.0323 O.co2 1 <0> -0.7519 29 O5 -0.0420 -0.6271 -3.6612 O.co2 1 <0> -0.7540 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 8 2 14 7 28 1 15 9 10 2 16 10 11 1 17 11 16 ar 18 11 12 ar 19 12 13 ar 20 12 24 1 21 13 14 ar 22 13 25 1 23 14 15 ar 24 14 19 1 25 15 16 ar 26 15 17 1 27 16 26 1 28 17 18 2 29 17 29 1 30 19 27 1 @MOLECULE ZINC03813069 61 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5588 0.0736 0.6290 C.3 1 <0> -0.1693 2 C2 0.0915 -1.2422 0.1969 C.3 1 <0> 0.1256 3 N1 0.7294 -1.0656 -1.1100 N.am 1 <0> -0.6212 4 C3 2.1267 -0.6326 -1.1906 C.3 1 <0> 0.1008 5 C4 3.0412 -1.8591 -1.1958 C.3 1 <0> -0.1758 6 C5 0.0309 -1.3016 -2.2382 C.2 1 <0> 0.7084 7 O1 -1.1287 -1.6610 -2.1714 O.2 1 <0> -0.5751 8 N2 0.6178 -1.1391 -3.4406 N.am 1 <0> -0.6869 9 C6 -0.0765 -1.4762 -4.6107 C.ar 1 <0> 0.1275 10 C7 -1.4504 -1.2672 -4.6868 C.ar 1 <0> -0.0442 11 C8 -2.1438 -1.5950 -5.8339 C.ar 1 <0> -0.2038 12 C9 -1.4758 -2.1363 -6.9220 C.ar 1 <0> 0.1600 13 C10 -0.0898 -2.3506 -6.8538 C.ar 1 <0> -0.1781 14 C11 0.6064 -2.0102 -5.6879 C.ar 1 <0> -0.0657 15 C12 0.6258 -2.9236 -8.0002 C.2 1 <0> 0.3957 16 O2 0.0198 -3.2135 -9.0102 O.2 1 <0> -0.4421 17 C13 2.1134 -3.1517 -7.9223 C.3 1 <0> -0.2029 18 O3 -2.1594 -2.4584 -8.0487 O.3 1 <0> -0.2711 19 C14 -3.5672 -2.2130 -8.0458 C.3 1 <0> 0.0229 20 C15 -4.1613 -2.6359 -9.3908 C.3 1 <0> 0.0899 21 H1 -3.9017 -3.6752 -9.5920 H 1 <0> 0.1347 22 C16 -5.6837 -2.4904 -9.3442 C.3 1 <0> -0.0514 23 N3 -6.2634 -3.0082 -10.5907 N.4 1 <0> -0.4981 24 C17 -7.7251 -2.8685 -10.5460 C.3 1 <0> 0.0547 25 C18 -8.0916 -1.3914 -10.3881 C.3 1 <0> -0.1789 26 C19 -8.3289 -3.4078 -11.8442 C.3 1 <0> -0.1775 27 C20 -8.2771 -3.6606 -9.3591 C.3 1 <0> -0.1797 28 O4 -3.6348 -1.8043 -10.4267 O.3 1 <0> -0.5386 29 H2 0.2033 0.8498 0.6985 H 1 <0> 0.0560 30 H3 -1.3094 0.3662 -0.1052 H 1 <0> 0.0583 31 H4 -1.0334 -0.0578 1.6014 H 1 <0> 0.0700 32 H5 0.8422 -1.5348 0.9311 H 1 <0> 0.0813 33 H6 -0.6705 -2.0185 0.1273 H 1 <0> 0.0865 34 H7 2.2781 -0.0626 -2.1073 H 1 <0> 0.0727 35 H8 2.3632 -0.0066 -0.3302 H 1 <0> 0.0893 36 H9 2.8898 -2.4291 -0.2791 H 1 <0> 0.0642 37 H10 2.8047 -2.4852 -2.0561 H 1 <0> 0.0569 38 H11 4.0808 -1.5369 -1.2557 H 1 <0> 0.0733 39 H12 1.5207 -0.7889 -3.4962 H 1 <0> 0.4094 40 H13 -1.9769 -0.8463 -3.8430 H 1 <0> 0.1517 41 H14 -3.2099 -1.4298 -5.8844 H 1 <0> 0.1340 42 H15 1.6732 -2.1679 -5.6285 H 1 <0> 0.1475 43 H16 2.4792 -2.8333 -6.9462 H 1 <0> 0.0810 44 H17 2.3263 -4.2116 -8.0621 H 1 <0> 0.0964 45 H18 2.6107 -2.5753 -8.7024 H 1 <0> 0.0969 46 H19 -4.0344 -2.7871 -7.2456 H 1 <0> 0.0822 47 H20 -3.7505 -1.1506 -7.8856 H 1 <0> 0.0777 48 H21 -6.0769 -3.0547 -8.4987 H 1 <0> 0.1473 49 H22 -5.9448 -1.4381 -9.2317 H 1 <0> 0.1416 50 H23 -5.8994 -2.4858 -11.3734 H 1 <0> 0.4322 51 H24 -7.6984 -0.8271 -11.2336 H 1 <0> 0.0835 52 H25 -9.1762 -1.2877 -10.3549 H 1 <0> 0.1070 53 H26 -7.6614 -1.0072 -9.4632 H 1 <0> 0.0806 54 H27 -8.0678 -4.4600 -11.9567 H 1 <0> 0.0833 55 H28 -9.4135 -3.3041 -11.8110 H 1 <0> 0.1074 56 H29 -7.9357 -2.8434 -12.6898 H 1 <0> 0.0834 57 H30 -7.8469 -3.2764 -8.4342 H 1 <0> 0.0813 58 H31 -9.3616 -3.5569 -9.3259 H 1 <0> 0.1071 59 H32 -8.0160 -4.7129 -9.4716 H 1 <0> 0.0838 60 H33 -3.8281 -0.8637 -10.3125 H 1 <0> 0.3876 61 H34 -6.0217 -3.9823 -10.6949 H 1 <0> 0.4289 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 6 am 10 4 5 1 11 4 34 1 12 4 35 1 13 5 36 1 14 5 37 1 15 5 38 1 16 6 7 2 17 6 8 am 18 8 9 1 19 8 39 1 20 9 14 ar 21 9 10 ar 22 10 11 ar 23 10 40 1 24 11 12 ar 25 11 41 1 26 12 13 ar 27 12 18 1 28 13 14 ar 29 13 15 1 30 14 42 1 31 15 16 2 32 15 17 1 33 17 43 1 34 17 44 1 35 17 45 1 36 18 19 1 37 19 20 1 38 19 46 1 39 19 47 1 40 20 21 1 41 20 22 1 42 20 28 1 43 22 23 1 44 22 48 1 45 22 49 1 46 23 24 1 47 23 50 1 48 23 61 1 49 24 25 1 50 24 26 1 51 24 27 1 52 25 51 1 53 25 52 1 54 25 53 1 55 26 54 1 56 26 55 1 57 26 56 1 58 27 57 1 59 27 58 1 60 27 59 1 61 28 60 1 @MOLECULE ZINC03831328 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1172 1.3276 0.1085 C.3 1 <0> -0.1513 2 C2 0.0424 -0.1939 0.0857 C.3 1 <0> -0.0401 3 C3 -1.2693 -0.8645 0.4177 C.3 1 <0> -0.1288 4 C4 -1.2965 -0.8305 1.9764 C.3 1 <0> 0.0082 5 N1 0.0421 -0.3007 2.4071 N.4 1 <0> -0.3830 6 C5 0.9022 -0.6778 1.3207 C.3 1 <0> 0.2342 7 H1 0.9709 -1.7646 1.2739 H 1 <0> 0.1358 8 N2 2.1678 -0.1299 0.9226 N.pl3 1 <0> -0.6368 9 C6 2.2547 -0.5134 -0.4498 C.ar 1 <0> 0.1692 10 C7 0.9613 -0.5996 -1.0051 C.ar 1 <0> -0.1186 11 C8 0.8110 -0.9993 -2.3130 C.ar 1 <0> -0.0554 12 C9 1.9210 -1.2893 -3.0924 C.ar 1 <0> 0.0966 13 C10 3.1945 -1.1779 -2.5547 C.ar 1 <0> -0.0727 14 C11 3.3564 -0.7914 -1.2388 C.ar 1 <0> -0.1174 15 O1 1.7606 -1.6825 -4.3845 O.3 1 <0> -0.3044 16 C12 2.0373 -2.9634 -4.6945 C.2 1 <0> 0.6430 17 O2 2.3134 -3.7553 -3.8152 O.2 1 <0> -0.5538 18 N3 2.0080 -3.3670 -5.9801 N.am 1 <0> -0.7046 19 C13 2.3090 -4.7605 -6.3173 C.3 1 <0> 0.1008 20 C14 3.1288 0.6324 1.7236 C.3 1 <0> 0.1104 21 C15 0.4751 -0.9380 3.6578 C.3 1 <0> -0.0455 22 H2 0.8655 1.7968 0.0618 H 1 <0> 0.0788 23 H3 -0.7118 1.6434 -0.7487 H 1 <0> 0.0912 24 H4 -0.6192 1.6265 1.0287 H 1 <0> 0.0540 25 H5 -2.1058 -0.3004 0.0053 H 1 <0> 0.1171 26 H6 -1.2796 -1.8921 0.0544 H 1 <0> 0.1110 27 H7 -2.0905 -0.1691 2.3230 H 1 <0> 0.1430 28 H8 -1.4463 -1.8356 2.3706 H 1 <0> 0.1418 29 H9 -0.1788 -1.0882 -2.7359 H 1 <0> 0.1397 30 H10 4.0593 -1.3934 -3.1647 H 1 <0> 0.1423 31 H11 4.3494 -0.7058 -0.8230 H 1 <0> 0.1373 32 H12 1.7875 -2.7349 -6.6820 H 1 <0> 0.4134 33 H13 1.5960 -5.4172 -5.8188 H 1 <0> 0.0672 34 H14 2.2359 -4.8972 -7.3963 H 1 <0> 0.0913 35 H15 3.3191 -5.0040 -5.9878 H 1 <0> 0.0678 36 H16 3.8321 -0.0530 2.1967 H 1 <0> 0.0617 37 H17 3.6724 1.3229 1.0787 H 1 <0> 0.0872 38 H18 2.5970 1.1945 2.4913 H 1 <0> 0.0666 39 H19 0.5297 -2.0173 3.5156 H 1 <0> 0.1263 40 H20 1.4576 -0.5582 3.9379 H 1 <0> 0.1207 41 H21 -0.2408 -0.7114 4.4479 H 1 <0> 0.1301 42 H22 0.0132 0.7029 2.5074 H 1 <0> 0.4256 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 6 1 6 2 10 1 7 2 3 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 21 1 16 5 42 1 17 6 7 1 18 6 8 1 19 8 9 1 20 8 20 1 21 9 14 ar 22 9 10 ar 23 10 11 ar 24 11 12 ar 25 11 29 1 26 12 13 ar 27 12 15 1 28 13 14 ar 29 13 30 1 30 14 31 1 31 15 16 1 32 16 17 2 33 16 18 am 34 18 19 1 35 18 32 1 36 19 33 1 37 19 34 1 38 19 35 1 39 20 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 21 41 1 @MOLECULE ZINC03831490 41 43 0 0 0 SMALL USER_CHARGES 2-hydroxy-5-[4-(2-pyridylsulfamoyl)phenyl]azo-benzoic acid @ATOM 1 C1 -1.2206 1.7609 0.0173 C.ar 1 <0> -0.0413 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.2021 3 C3 1.1691 1.7890 0.0005 C.ar 1 <0> 0.1500 4 N1 1.1632 3.1087 0.0072 N.ar 1 <0> -0.5233 5 C4 0.0327 3.7978 0.0212 C.ar 1 <0> 0.3791 6 C5 -1.1952 3.1436 0.0294 C.ar 1 <0> -0.2006 7 N2 0.0730 5.1872 0.0283 N.pl3 1 <0> -1.0351 8 S1 1.5305 5.9734 0.0192 S.o2 1 <0> 2.6942 9 O1 1.2415 7.3646 0.0022 O.2 1 <0> -0.9551 10 O2 2.3226 5.3722 1.0343 O.2 1 <0> -0.9275 11 C6 2.3127 5.6028 -1.5156 C.ar 1 <0> -0.6705 12 C7 3.1439 4.5009 -1.6163 C.ar 1 <0> 0.0075 13 C8 3.7551 4.2014 -2.8158 C.ar 1 <0> -0.1442 14 C9 3.5423 5.0202 -3.9281 C.ar 1 <0> 0.1304 15 C10 2.7062 6.1344 -3.8172 C.ar 1 <0> -0.1031 16 C11 2.0973 6.4182 -2.6127 C.ar 1 <0> -0.0234 17 N3 4.1489 4.7324 -5.1190 N.2 1 <0> -0.2691 18 N4 4.9202 3.7031 -5.2179 N.2 1 <0> -0.1544 19 C12 5.5261 3.4156 -6.4075 C.ar 1 <0> -0.0092 20 C13 5.3102 4.2384 -7.5207 C.ar 1 <0> -0.0625 21 C14 5.9185 3.9530 -8.7219 C.ar 1 <0> -0.1796 22 C15 6.7514 2.8473 -8.8398 C.ar 1 <0> 0.1939 23 C16 6.9755 2.0154 -7.7315 C.ar 1 <0> -0.1582 24 C17 6.3642 2.3065 -6.5131 C.ar 1 <0> 0.0257 25 C18 7.8594 0.8417 -7.8541 C.2 1 <0> 0.4917 26 O3 8.3954 0.5930 -8.9158 O.co2 1 <0> -0.6109 27 O4 7.3482 2.5720 -10.0252 O.3 1 <0> -0.4731 28 H1 -2.1588 1.2259 0.0192 H 1 <0> 0.1393 29 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1402 30 H3 2.1107 1.2603 -0.0113 H 1 <0> 0.1673 31 H4 -2.1160 3.7079 0.0405 H 1 <0> 0.1381 32 H5 -0.7526 5.6963 0.0386 H 1 <0> 0.4340 33 H6 3.3112 3.8717 -0.7546 H 1 <0> 0.1537 34 H7 4.4000 3.3386 -2.8942 H 1 <0> 0.1461 35 H8 2.5375 6.7719 -4.6725 H 1 <0> 0.1414 36 H9 1.4506 7.2788 -2.5256 H 1 <0> 0.1436 37 H10 4.6640 5.0995 -7.4361 H 1 <0> 0.1382 38 H11 5.7479 4.5914 -9.5762 H 1 <0> 0.1333 39 H12 6.5359 1.6731 -5.6554 H 1 <0> 0.1511 40 H13 8.2137 2.9888 -10.1359 H 1 <0> 0.3952 41 O5 8.0727 0.0448 -6.7887 O.co2 1 <0> -0.7506 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 6 31 1 12 7 8 1 13 7 32 1 14 8 9 2 15 8 10 2 16 8 11 1 17 11 16 ar 18 11 12 ar 19 12 13 ar 20 12 33 1 21 13 14 ar 22 13 34 1 23 14 15 ar 24 14 17 1 25 15 16 ar 26 15 35 1 27 16 36 1 28 17 18 2 29 18 19 1 30 19 24 ar 31 19 20 ar 32 20 21 ar 33 20 37 1 34 21 22 ar 35 21 38 1 36 22 23 ar 37 22 27 1 38 23 24 ar 39 23 25 1 40 24 39 1 41 25 26 2 42 25 41 1 43 27 40 1 @MOLECULE ZINC03861130 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> 0.0337 2 C2 1.1704 2.0866 0.0021 C.ar 1 <0> -0.1812 3 C3 2.3791 1.4155 -0.0135 C.ar 1 <0> 0.0336 4 C4 2.4036 0.0337 -0.0217 C.ar 1 <0> -0.2179 5 C5 1.2137 -0.6802 -0.0137 C.ar 1 <0> 0.3338 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.2180 7 I1 -1.7972 -1.0771 0.0142 I 1 <0> -0.0454 8 O1 1.2350 -2.0392 -0.0221 O.3 1 <0> -0.6148 9 I2 4.2356 -0.9823 -0.0467 I 1 <0> -0.0454 10 N1 1.1473 3.5666 0.0103 N.pl3 1 <0> 0.0720 11 O2 0.0910 4.1546 0.0235 O.2 1 <0> -0.2104 12 O3 2.1846 4.1875 0.0037 O.3 1 <0> -0.2102 13 H1 -0.9594 1.9045 0.0260 H 1 <0> 0.1351 14 H2 3.3050 1.9716 -0.0197 H 1 <0> 0.1351 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 10 11 2 14 10 12 1 @MOLECULE ZINC03861130 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> 0.0100 2 C2 1.1704 2.0866 0.0021 C.ar 1 <0> -0.0550 3 C3 2.3791 1.4155 -0.0135 C.ar 1 <0> 0.0099 4 C4 2.4036 0.0337 -0.0217 C.ar 1 <0> -0.1431 5 C5 1.2137 -0.6802 -0.0137 C.ar 1 <0> 0.2284 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1431 7 I1 -1.7972 -1.0771 0.0142 I 1 <0> 0.0301 8 O1 1.2350 -2.0392 -0.0221 O.3 1 <0> -0.4668 9 I2 4.2356 -0.9823 -0.0467 I 1 <0> 0.0301 10 N1 1.1473 3.5666 0.0103 N.pl3 1 <0> 0.0333 11 O2 0.0910 4.1546 0.0235 O.2 1 <0> -0.1429 12 O3 2.1846 4.1875 0.0037 O.3 1 <0> -0.1428 13 H1 -0.9594 1.9045 0.0260 H 1 <0> 0.1703 14 H2 3.3050 1.9716 -0.0197 H 1 <0> 0.1703 15 H3 1.2503 -2.4378 0.8588 H 1 <0> 0.4113 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 8 15 1 14 10 11 2 15 10 12 1 @MOLECULE ZINC03871023 62 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8816 -0.6196 -2.1618 C.3 1 <0> -0.1275 2 C2 -0.7717 -0.3131 -1.1896 C.2 1 <0> -0.1016 3 C3 -0.9727 0.6378 -0.2931 C.2 1 <0> -0.1034 4 C4 0.0484 1.0501 0.7269 C.3 1 <0> -0.0175 5 C5 1.1258 -0.0282 0.8591 C.3 1 <0> -0.1104 6 C6 1.6266 -0.3913 -0.5441 C.3 1 <0> -0.1228 7 C7 0.4972 -1.1086 -1.2897 C.3 1 <0> -0.0835 8 C8 -0.6379 1.2499 2.0797 C.3 1 <0> -0.1391 9 C9 0.6978 2.3653 0.2917 C.3 1 <0> -0.1397 10 C10 -2.2233 1.3062 -0.2957 C.2 1 <0> -0.0754 11 C11 -3.3724 0.5976 -0.1445 C.2 1 <0> -0.1356 12 C12 -4.6059 1.2681 -0.0584 C.2 1 <0> -0.0448 13 C13 -5.7595 0.5568 0.0934 C.2 1 <0> -0.1533 14 C14 -6.9902 1.2258 0.1792 C.2 1 <0> -0.0639 15 C15 -8.1449 0.5138 0.3312 C.2 1 <0> -0.1597 16 C16 -9.3759 1.1829 0.4171 C.2 1 <0> 0.0388 17 C17 -10.5285 0.4722 0.5687 C.2 1 <0> -0.2594 18 C18 -11.7768 1.1295 0.5058 C.2 1 <0> 0.5498 19 O1 -11.8296 2.3094 0.2063 O.2 1 <0> -0.5269 20 N1 -12.9097 0.4518 0.7771 N.am 1 <0> -0.6762 21 C19 -14.1536 1.0714 0.6079 C.ar 1 <0> 0.1426 22 C20 -15.2000 0.7764 1.4721 C.ar 1 <0> -0.1316 23 C21 -16.4266 1.3879 1.3045 C.ar 1 <0> -0.1251 24 C22 -16.6138 2.2968 0.2733 C.ar 1 <0> 0.0865 25 C23 -15.5691 2.5920 -0.5903 C.ar 1 <0> -0.1250 26 C24 -14.3402 1.9856 -0.4207 C.ar 1 <0> -0.1032 27 O2 -17.8222 2.8982 0.1087 O.3 1 <0> -0.4994 28 C25 -9.4227 2.6873 0.3416 C.3 1 <0> -0.1324 29 C26 -4.6527 2.7725 -0.1339 C.3 1 <0> -0.1358 30 H1 -1.5352 -1.3541 -2.8888 H 1 <0> 0.0585 31 H2 -2.7385 -1.0206 -1.6203 H 1 <0> 0.0717 32 H3 -2.1740 0.2940 -2.6793 H 1 <0> 0.0663 33 H4 1.9541 0.3531 1.4562 H 1 <0> 0.0668 34 H5 0.7027 -0.9119 1.3369 H 1 <0> 0.0647 35 H6 1.9051 0.5162 -1.0797 H 1 <0> 0.0680 36 H7 2.4895 -1.0526 -0.4651 H 1 <0> 0.0659 37 H8 0.3408 -2.0949 -0.8530 H 1 <0> 0.0756 38 H9 0.7724 -1.2195 -2.3385 H 1 <0> 0.0725 39 H10 -1.0322 0.2965 2.4314 H 1 <0> 0.0549 40 H11 0.0845 1.6324 2.8007 H 1 <0> 0.0568 41 H12 -1.4550 1.9630 1.9708 H 1 <0> 0.0569 42 H13 -0.0666 3.1379 0.2085 H 1 <0> 0.0543 43 H14 1.4398 2.6664 1.0313 H 1 <0> 0.0580 44 H15 1.1829 2.2286 -0.6748 H 1 <0> 0.0579 45 H16 -2.2622 2.3785 -0.4179 H 1 <0> 0.1202 46 H17 -3.3388 -0.4805 -0.0904 H 1 <0> 0.1206 47 H18 -5.7260 -0.5213 0.1475 H 1 <0> 0.1189 48 H19 -7.0238 2.3039 0.1251 H 1 <0> 0.1271 49 H20 -8.1114 -0.5643 0.3853 H 1 <0> 0.1230 50 H21 -10.4874 -0.5938 0.7371 H 1 <0> 0.1283 51 H22 -12.8632 -0.4654 1.0896 H 1 <0> 0.4109 52 H23 -15.0545 0.0686 2.2748 H 1 <0> 0.1296 53 H24 -17.2405 1.1583 1.9762 H 1 <0> 0.1323 54 H25 -15.7158 3.2994 -1.3931 H 1 <0> 0.1316 55 H26 -13.5257 2.2189 -1.0904 H 1 <0> 0.1380 56 H27 -17.9172 3.7292 0.5940 H 1 <0> 0.3896 57 H28 -9.6308 2.9934 -0.6837 H 1 <0> 0.0842 58 H29 -10.2086 3.0598 0.9986 H 1 <0> 0.0938 59 H30 -8.4625 3.0969 0.6552 H 1 <0> 0.0589 60 H31 -4.7648 3.0808 -1.1734 H 1 <0> 0.0766 61 H32 -5.4988 3.1393 0.4471 H 1 <0> 0.0718 62 H33 -3.7283 3.1855 0.2699 H 1 <0> 0.0713 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 33 1 14 5 34 1 15 6 7 1 16 6 35 1 17 6 36 1 18 7 37 1 19 7 38 1 20 8 39 1 21 8 40 1 22 8 41 1 23 9 42 1 24 9 43 1 25 9 44 1 26 10 11 2 27 10 45 1 28 11 12 1 29 11 46 1 30 12 13 2 31 12 29 1 32 13 14 1 33 13 47 1 34 14 15 2 35 14 48 1 36 15 16 1 37 15 49 1 38 16 17 2 39 16 28 1 40 17 18 1 41 17 50 1 42 18 19 2 43 18 20 am 44 20 21 1 45 20 51 1 46 21 26 ar 47 21 22 ar 48 22 23 ar 49 22 52 1 50 23 24 ar 51 23 53 1 52 24 25 ar 53 24 27 1 54 25 26 ar 55 25 54 1 56 26 55 1 57 27 56 1 58 28 57 1 59 28 58 1 60 28 59 1 61 29 60 1 62 29 61 1 63 29 62 1 @MOLECULE ZINC03882897 71 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.5057 0.2549 4.0375 C.3 1 <0> 0.0409 2 O1 -3.4608 -1.1511 3.7861 O.3 1 <0> -0.2930 3 C2 -3.8439 -1.5688 2.5539 C.ar 1 <0> 0.3767 4 C3 -3.9215 -2.9440 2.2890 C.ar 1 <0> -0.1521 5 C4 -4.3044 -3.3784 1.0583 C.ar 1 <0> -0.0092 6 C5 -4.6173 -2.4150 0.0686 C.ar 1 <0> 0.0883 7 C6 -4.5176 -1.0421 0.4044 C.ar 1 <0> 0.1215 8 N1 -4.1392 -0.6770 1.6363 N.ar 1 <0> -0.5432 9 C7 -4.8233 -0.0611 -0.5627 C.ar 1 <0> 0.1753 10 C8 -5.2201 -0.4994 -1.8384 C.ar 1 <0> -0.0699 11 C9 -5.5434 0.4042 -2.8647 C.ar 1 <0> -0.0995 12 C10 -5.9211 -0.0723 -4.0814 C.ar 1 <0> -0.0790 13 C11 -5.9965 -1.4412 -4.3372 C.ar 1 <0> -0.0187 14 C12 -5.6966 -2.3650 -3.3847 C.ar 1 <0> -0.0685 15 C13 -5.2974 -1.9379 -2.1029 C.ar 1 <0> 0.1555 16 N2 -4.9943 -2.8102 -1.1458 N.ar 1 <0> -0.4134 17 Cl1 -6.4865 -1.9805 -5.9128 Cl 1 <0> -0.0357 18 N3 -4.7363 1.2846 -0.2658 N.pl3 1 <0> -0.6573 19 C14 -3.5601 1.9880 -0.5461 C.ar 1 <0> 0.2385 20 C15 -2.4343 1.3089 -0.9946 C.ar 1 <0> -0.1191 21 C16 -1.2738 2.0041 -1.2710 C.ar 1 <0> -0.1180 22 C17 -1.2318 3.3803 -1.1009 C.ar 1 <0> 0.0783 23 C18 -2.3556 4.0593 -0.6531 C.ar 1 <0> -0.1169 24 C19 -3.5188 3.3667 -0.3816 C.ar 1 <0> -0.1266 25 C20 -2.3085 5.5542 -0.4683 C.3 1 <0> 0.0472 26 N4 -2.4736 6.2140 -1.7703 N.4 1 <0> -0.3919 27 C21 -3.8548 6.0091 -2.2768 C.3 1 <0> -0.0072 28 C22 -4.0375 7.1690 -3.2876 C.3 1 <0> -0.1456 29 C23 -3.2929 8.3408 -2.6075 C.3 1 <0> -0.1465 30 C24 -2.3103 7.6768 -1.6252 C.3 1 <0> -0.0087 31 O2 -0.0883 4.0639 -1.3729 O.3 1 <0> -0.4956 32 C25 -0.0522 1.2676 -1.7570 C.3 1 <0> 0.0497 33 N5 0.8721 1.0580 -0.6347 N.4 1 <0> -0.3898 34 C26 0.2941 0.0883 0.3306 C.3 1 <0> -0.0054 35 C27 1.5372 -0.4400 1.0897 C.3 1 <0> -0.1440 36 C28 2.6111 -0.5208 -0.0195 C.3 1 <0> -0.1454 37 C29 2.1294 0.4463 -1.1168 C.3 1 <0> -0.0089 38 H1 -3.2540 0.4456 5.0808 H 1 <0> 0.1054 39 H2 -2.7887 0.7624 3.3922 H 1 <0> 0.0545 40 H3 -4.5085 0.6290 3.8314 H 1 <0> 0.0639 41 H4 -3.6769 -3.6576 3.0618 H 1 <0> 0.1632 42 H5 -4.3681 -4.4344 0.8407 H 1 <0> 0.1682 43 H6 -5.4927 1.4686 -2.6887 H 1 <0> 0.1368 44 H7 -6.1688 0.6256 -4.8675 H 1 <0> 0.1450 45 H8 -5.7642 -3.4192 -3.6096 H 1 <0> 0.1599 46 H9 -5.4907 1.7422 0.1370 H 1 <0> 0.4231 47 H10 -2.4667 0.2375 -1.1267 H 1 <0> 0.1378 48 H11 -4.3949 3.8961 -0.0373 H 1 <0> 0.1474 49 H12 -3.1121 5.8632 0.2002 H 1 <0> 0.1412 50 H13 -1.3482 5.8369 -0.0369 H 1 <0> 0.1456 51 H14 -3.9418 5.0450 -2.7777 H 1 <0> 0.1316 52 H15 -4.5780 6.0888 -1.4651 H 1 <0> 0.1349 53 H16 -3.5770 6.9229 -4.2445 H 1 <0> 0.0984 54 H17 -5.0936 7.4059 -3.4162 H 1 <0> 0.1196 55 H18 -2.7489 8.9251 -3.3497 H 1 <0> 0.1082 56 H19 -3.9970 8.9743 -2.0681 H 1 <0> 0.1072 57 H20 -2.5459 7.9773 -0.6043 H 1 <0> 0.1340 58 H21 -1.2879 7.9626 -1.8726 H 1 <0> 0.1348 59 H22 -0.0228 4.3730 -2.2868 H 1 <0> 0.3941 60 H23 -0.3492 0.3028 -2.1681 H 1 <0> 0.1370 61 H24 0.4426 1.8552 -2.5304 H 1 <0> 0.1392 62 H25 -0.3907 0.5887 1.0152 H 1 <0> 0.1293 63 H26 -0.2097 -0.7232 -0.1944 H 1 <0> 0.1290 64 H27 1.8395 0.2597 1.8690 H 1 <0> 0.0992 65 H28 1.3419 -1.4265 1.5102 H 1 <0> 0.1185 66 H29 3.5791 -0.2023 0.3672 H 1 <0> 0.1088 67 H30 2.6747 -1.5360 -0.4112 H 1 <0> 0.1067 68 H31 1.9451 -0.1023 -2.0405 H 1 <0> 0.1319 69 H32 2.8784 1.2202 -1.2846 H 1 <0> 0.1350 70 H33 -1.8024 5.8529 -2.4315 H 1 <0> 0.4188 71 H34 1.0659 1.9349 -0.1746 H 1 <0> 0.4291 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 41 1 10 5 6 ar 11 5 42 1 12 6 16 ar 13 6 7 ar 14 7 8 ar 15 7 9 ar 16 9 10 ar 17 9 18 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 11 43 1 22 12 13 ar 23 12 44 1 24 13 14 ar 25 13 17 1 26 14 15 ar 27 14 45 1 28 15 16 ar 29 18 19 1 30 18 46 1 31 19 24 ar 32 19 20 ar 33 20 21 ar 34 20 47 1 35 21 22 ar 36 21 32 1 37 22 23 ar 38 22 31 1 39 23 24 ar 40 23 25 1 41 24 48 1 42 25 26 1 43 25 49 1 44 25 50 1 45 26 30 1 46 26 27 1 47 26 70 1 48 27 28 1 49 27 51 1 50 27 52 1 51 28 29 1 52 28 53 1 53 28 54 1 54 29 30 1 55 29 55 1 56 29 56 1 57 30 57 1 58 30 58 1 59 31 59 1 60 32 33 1 61 32 60 1 62 32 61 1 63 33 37 1 64 33 34 1 65 33 71 1 66 34 35 1 67 34 62 1 68 34 63 1 69 35 36 1 70 35 64 1 71 35 65 1 72 36 37 1 73 36 66 1 74 36 67 1 75 37 68 1 76 37 69 1 @MOLECULE ZINC03916214 70 73 0 0 0 SMALL USER_CHARGES N-[4-[3-chloro-4-(2-pyridylmethoxy)phenyl]amino-3-cyano-7-ethoxy-6-quinolyl]-4-dimethylamino-but-2-enamide @ATOM 1 C1 -1.3435 -4.8605 1.2145 C.3 1 <0> -0.1532 2 C2 -0.8206 -3.6485 0.4409 C.3 1 <0> 0.0512 3 O1 -0.7762 -2.5132 1.3075 O.3 1 <0> -0.3153 4 C3 -0.3315 -1.3463 0.7729 C.ar 1 <0> 0.1520 5 C4 0.0490 -1.3044 -0.5485 C.ar 1 <0> -0.1838 6 C5 0.5088 -0.1020 -1.1068 C.ar 1 <0> 0.1876 7 C6 0.5745 1.0573 -0.2963 C.ar 1 <0> -0.1321 8 C7 0.1877 0.9938 1.0500 C.ar 1 <0> -0.0570 9 C8 -0.2655 -0.1960 1.5742 C.ar 1 <0> 0.1162 10 N1 -0.6580 -0.2600 2.9164 N.am 1 <0> -0.6450 11 C9 -0.1570 0.6182 3.8076 C.2 1 <0> 0.5322 12 O2 0.7147 1.3965 3.4703 O.2 1 <0> -0.5063 13 C10 -0.6643 0.6355 5.1879 C.2 1 <0> -0.1303 14 C11 -0.1699 1.5022 6.0674 C.2 1 <0> -0.1459 15 C12 -0.6898 1.5199 7.4818 C.3 1 <0> 0.0294 16 C13 0.0020 1.6102 9.8004 C.3 1 <0> -0.0430 17 C14 1.0434 0.0331 8.2868 C.3 1 <0> -0.0463 18 C15 1.0388 2.2669 -0.8641 C.ar 1 <0> 0.2897 19 C16 1.4145 2.2537 -2.2161 C.ar 1 <0> -0.1064 20 C17 1.3169 1.0572 -2.9444 C.ar 1 <0> 0.2013 21 N2 0.8833 -0.0478 -2.3937 N.ar 1 <0> -0.4767 22 C18 1.8918 3.4477 -2.8462 C.1 1 <0> 0.2487 23 N3 2.2704 4.3949 -3.3462 N.1 1 <0> -0.3871 24 N4 1.1196 3.4220 -0.1131 N.pl3 1 <0> -0.6993 25 C19 2.3688 3.9817 0.1775 C.ar 1 <0> 0.1577 26 C20 3.4719 3.1589 0.3662 C.ar 1 <0> -0.1073 27 C21 4.7056 3.7118 0.6477 C.ar 1 <0> -0.1633 28 C22 4.8416 5.0880 0.7536 C.ar 1 <0> 0.1202 29 C23 3.7391 5.9112 0.5705 C.ar 1 <0> -0.0342 30 C24 2.5051 5.3596 0.2830 C.ar 1 <0> -0.1089 31 Cl1 3.9103 7.6336 0.7032 Cl 1 <0> -0.0454 32 O3 6.0560 5.6312 1.0365 O.3 1 <0> -0.3005 33 C25 7.1469 4.7251 1.2125 C.3 1 <0> 0.1147 34 C26 8.4015 5.5025 1.5169 C.ar 1 <0> 0.1177 35 C27 8.3521 6.8825 1.5781 C.ar 1 <0> -0.1480 36 C28 9.5106 7.5879 1.8648 C.ar 1 <0> -0.0734 37 C29 10.6832 6.8762 2.0687 C.ar 1 <0> -0.1686 38 C30 10.6570 5.4971 1.9855 C.ar 1 <0> 0.1047 39 N5 9.5347 4.8587 1.7165 N.ar 1 <0> -0.4807 40 H1 -1.3774 -5.7265 0.5535 H 1 <0> 0.0857 41 H2 -0.6802 -5.0697 2.0538 H 1 <0> 0.0663 42 H3 -2.3456 -4.6487 1.5875 H 1 <0> 0.0674 43 H4 -1.4839 -3.4393 -0.3983 H 1 <0> 0.0725 44 H5 0.1815 -3.8603 0.0679 H 1 <0> 0.0716 45 H6 -0.0057 -2.1961 -1.1554 H 1 <0> 0.1549 46 H7 0.2367 1.8763 1.6706 H 1 <0> 0.1647 47 H8 -1.2905 -0.9364 3.2051 H 1 <0> 0.4215 48 H9 -1.4384 -0.0556 5.4874 H 1 <0> 0.1445 49 H10 0.6041 2.1933 5.7679 H 1 <0> 0.1539 50 H11 -1.1916 2.4685 7.6726 H 1 <0> 0.1457 51 H12 -1.3960 0.7011 7.6196 H 1 <0> 0.1383 52 H13 -0.7809 0.9014 10.0703 H 1 <0> 0.1244 53 H14 0.8513 1.4867 10.4723 H 1 <0> 0.1251 54 H15 -0.3831 2.6264 9.8845 H 1 <0> 0.1235 55 H16 1.4154 -0.0972 7.2706 H 1 <0> 0.1207 56 H17 1.8706 -0.0570 8.9909 H 1 <0> 0.1251 57 H18 0.2982 -0.7328 8.5019 H 1 <0> 0.1242 58 H19 1.6064 1.0488 -3.9848 H 1 <0> 0.1754 59 H20 0.3105 3.8459 0.2133 H 1 <0> 0.4181 60 H21 3.3656 2.0869 0.2886 H 1 <0> 0.1306 61 H22 5.5640 3.0720 0.7900 H 1 <0> 0.1425 62 H23 1.6470 5.9998 0.1409 H 1 <0> 0.1425 63 H24 6.9283 4.0497 2.0396 H 1 <0> 0.0862 64 H25 7.2901 4.1471 0.2996 H 1 <0> 0.0880 65 H26 7.4218 7.4045 1.4091 H 1 <0> 0.1448 66 H27 9.5011 8.6662 1.9232 H 1 <0> 0.1384 67 H28 11.6053 7.3933 2.2894 H 1 <0> 0.1394 68 H29 11.5659 4.9355 2.1431 H 1 <0> 0.1618 69 N6 0.4514 1.3817 8.4109 N.4 1 <0> -0.3972 70 H30 1.1632 2.0818 8.1712 H 1 <0> 0.4346 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 2 43 1 7 2 44 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 45 1 13 6 21 ar 14 6 7 ar 15 7 8 ar 16 7 18 ar 17 8 9 ar 18 8 46 1 19 9 10 1 20 10 11 am 21 10 47 1 22 11 12 2 23 11 13 1 24 13 14 2 25 13 48 1 26 14 15 1 27 14 49 1 28 15 50 1 29 15 51 1 30 15 69 1 31 16 52 1 32 16 53 1 33 16 54 1 34 16 69 1 35 17 55 1 36 17 56 1 37 17 57 1 38 17 69 1 39 18 19 ar 40 18 24 1 41 19 20 ar 42 19 22 1 43 20 21 ar 44 20 58 1 45 22 23 3 46 24 25 1 47 24 59 1 48 25 30 ar 49 25 26 ar 50 26 27 ar 51 26 60 1 52 27 28 ar 53 27 61 1 54 28 29 ar 55 28 32 1 56 29 30 ar 57 29 31 1 58 30 62 1 59 32 33 1 60 33 34 1 61 33 63 1 62 33 64 1 63 34 39 ar 64 34 35 ar 65 35 36 ar 66 35 65 1 67 36 37 ar 68 36 66 1 69 37 38 ar 70 37 67 1 71 38 39 ar 72 38 68 1 73 69 70 1 @MOLECULE ZINC03935481 48 48 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.4667 1.4615 0.2486 C.3 1 <0> -0.1526 2 C2 -0.4672 -0.0682 0.2826 C.3 1 <0> 0.0559 3 O1 0.3767 -0.5213 1.3431 O.3 1 <0> -0.3761 4 C3 0.4469 -1.9436 1.4626 C.3 1 <0> 0.0345 5 C4 1.3728 -2.3127 2.6234 C.3 1 <0> 0.1130 6 H1 2.3442 -1.8402 2.4776 H 1 <0> 0.1185 7 C5 1.5469 -3.8319 2.6737 C.3 1 <0> 0.0303 8 O2 2.5014 -4.1688 3.6823 O.3 1 <0> -0.3010 9 C6 2.7739 -5.4893 3.8579 C.ar 1 <0> 0.1148 10 C7 2.1389 -6.4389 3.0708 C.ar 1 <0> -0.1900 11 C8 2.4151 -7.7801 3.2486 C.ar 1 <0> -0.0798 12 C9 3.3286 -8.1782 4.2155 C.ar 1 <0> 0.1079 13 C10 3.9638 -7.2273 5.0030 C.ar 1 <0> -0.1042 14 C11 3.6909 -5.8860 4.8203 C.ar 1 <0> -0.1291 15 N1 3.6090 -9.5390 4.3967 N.am 1 <0> -0.6750 16 C12 3.5884 -10.3776 3.3419 C.2 1 <0> 0.5097 17 O3 3.4220 -9.9405 2.2228 O.2 1 <0> -0.5198 18 C13 3.7722 -11.8584 3.5528 C.3 1 <0> -0.1199 19 C14 3.7074 -12.5776 2.2040 C.3 1 <0> -0.2609 20 S1 3.9286 -14.3601 2.4579 S.3 1 <0> 0.2750 21 C15 2.6134 -14.9845 3.5399 C.3 1 <0> -0.3093 22 C16 3.8518 -15.2128 0.8586 C.3 1 <0> -0.3097 23 O4 0.8014 -1.8578 3.8517 O.3 1 <0> -0.5405 24 H2 0.5490 1.8209 0.0836 H 1 <0> 0.0641 25 H3 -1.1103 1.8071 -0.5604 H 1 <0> 0.0725 26 H4 -0.8384 1.8461 1.1983 H 1 <0> 0.0646 27 H5 -1.4829 -0.4276 0.4476 H 1 <0> 0.0490 28 H6 -0.0954 -0.4528 -0.6672 H 1 <0> 0.0492 29 H7 -0.5498 -2.3419 1.6521 H 1 <0> 0.0563 30 H8 0.8376 -2.3671 0.5374 H 1 <0> 0.0620 31 H9 0.5906 -4.2996 2.9077 H 1 <0> 0.0684 32 H10 1.8992 -4.1894 1.7061 H 1 <0> 0.0743 33 H11 1.4281 -6.1291 2.3190 H 1 <0> 0.1291 34 H12 1.9204 -8.5193 2.6360 H 1 <0> 0.1362 35 H13 4.6742 -7.5363 5.7555 H 1 <0> 0.1340 36 H14 4.1882 -5.1460 5.4297 H 1 <0> 0.1370 37 H15 3.8180 -9.8774 5.2814 H 1 <0> 0.4108 38 H16 4.7416 -12.0418 4.0162 H 1 <0> 0.1001 39 H17 2.9819 -12.2336 4.2030 H 1 <0> 0.0949 40 H18 2.7380 -12.3942 1.7406 H 1 <0> 0.0806 41 H19 4.4977 -12.2024 1.5538 H 1 <0> 0.0925 42 H20 2.7464 -16.0556 3.6925 H 1 <0> 0.0802 43 H21 2.6596 -14.4722 4.5009 H 1 <0> 0.0808 44 H22 1.6440 -14.8011 3.0766 H 1 <0> 0.0685 45 H23 4.6421 -14.8375 0.2084 H 1 <0> 0.0816 46 H24 3.9847 -16.2838 1.0112 H 1 <0> 0.0797 47 H25 2.8824 -15.0293 0.3953 H 1 <0> 0.0688 48 H26 -0.0660 -2.2381 4.0466 H 1 <0> 0.3733 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 4 5 1 10 4 29 1 11 4 30 1 12 5 6 1 13 5 7 1 14 5 23 1 15 7 8 1 16 7 31 1 17 7 32 1 18 8 9 1 19 9 14 ar 20 9 10 ar 21 10 11 ar 22 10 33 1 23 11 12 ar 24 11 34 1 25 12 13 ar 26 12 15 1 27 13 14 ar 28 13 35 1 29 14 36 1 30 15 16 am 31 15 37 1 32 16 17 2 33 16 18 1 34 18 19 1 35 18 38 1 36 18 39 1 37 19 20 1 38 19 40 1 39 19 41 1 40 20 21 1 41 20 22 1 42 21 42 1 43 21 43 1 44 21 44 1 45 22 45 1 46 22 46 1 47 22 47 1 48 23 48 1 @MOLECULE ZINC03938482 93 99 0 0 0 SMALL USER_CHARGES 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)tetrahydrofuran-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1-ethyl-2-hydroxy-propyl)-1,2,4-triazol-3-one @ATOM 1 C1 -0.0399 0.9579 5.0017 C.3 1 <0> -0.1503 2 C2 -0.7050 1.5658 3.7651 C.3 1 <0> -0.1292 3 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1526 4 H1 0.0259 -0.0175 2.5003 H 1 <0> 0.1159 5 C4 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0957 6 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.1179 7 C5 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1850 8 O1 -0.7482 3.0081 1.2747 O.3 1 <0> -0.5547 9 N1 1.3856 1.5795 2.4959 N.am 1 <0> -0.4403 10 C6 2.5119 0.8364 2.4866 C.2 1 <0> 0.6479 11 O2 2.5731 -0.3802 2.4859 O.2 1 <0> -0.5385 12 N2 3.5569 1.6881 2.4755 N.am 1 <0> -0.4966 13 C7 3.0673 2.9728 2.4877 C.2 1 <0> 0.2579 14 N3 1.7739 2.9262 2.5000 N.2 1 <0> -0.2747 15 C8 4.9128 1.3253 2.4610 C.ar 1 <0> 0.1235 16 C9 5.2724 -0.0155 2.4559 C.ar 1 <0> -0.1040 17 C10 6.6058 -0.3727 2.4359 C.ar 1 <0> -0.1425 18 C11 7.5877 0.6096 2.4328 C.ar 1 <0> 0.1058 19 C12 7.2276 1.9511 2.4436 C.ar 1 <0> -0.1131 20 C13 5.8939 2.3075 2.4574 C.ar 1 <0> -0.1113 21 N4 8.9386 0.2482 2.4183 N.pl3 1 <0> -0.4887 22 C14 9.6341 0.8557 1.2751 C.3 1 <0> 0.0578 23 C15 11.1218 0.5018 1.3397 C.3 1 <0> 0.0573 24 N5 11.2758 -0.9596 1.3301 N.pl3 1 <0> -0.4879 25 C16 10.5803 -1.5671 2.4733 C.3 1 <0> 0.0517 26 C17 9.0927 -1.2132 2.4087 C.3 1 <0> 0.0495 27 C18 12.6276 -1.3213 1.3157 C.ar 1 <0> 0.0753 28 C19 13.1362 -2.1479 2.3087 C.ar 1 <0> -0.1282 29 C20 14.4692 -2.5090 2.2904 C.ar 1 <0> -0.1813 30 C21 15.3023 -2.0366 1.2872 C.ar 1 <0> 0.1070 31 C22 14.7963 -1.2066 0.2979 C.ar 1 <0> -0.1239 32 C23 13.4623 -0.8491 0.3114 C.ar 1 <0> -0.0970 33 O3 16.6162 -2.3878 1.2733 O.3 1 <0> -0.3131 34 C24 17.0696 -3.2452 2.3227 C.3 1 <0> 0.0706 35 C25 18.5622 -3.5283 2.1410 C.3 1 <0> -0.1186 36 H3 19.1200 -2.6000 2.0176 H 1 <0> 0.1034 37 C26 19.1168 -4.3523 3.3284 C.3 1 <0> -0.1343 38 C27 20.0616 -5.3758 2.6693 C.3 1 <0> 0.1476 39 O4 20.0664 -5.1055 1.2575 O.3 1 <0> -0.3316 40 C28 18.8024 -4.4823 0.9433 C.3 1 <0> 0.0526 41 C29 19.5513 -6.7953 2.9255 C.3 1 <0> 0.1156 42 N6 20.5166 -7.7636 2.3993 N.pl3 1 <0> -0.3724 43 C30 21.1044 -8.7648 3.0769 C.2 1 <0> 0.2485 44 N7 21.8967 -9.4020 2.2535 N.2 1 <0> -0.5420 45 C31 21.8477 -8.8343 1.0490 C.2 1 <0> 0.1892 46 N8 21.0162 -7.8266 1.0882 N.2 1 <0> -0.2877 47 C32 21.4528 -5.2229 3.2281 C.ar 1 <0> -0.1293 48 C33 22.5048 -4.9115 2.3871 C.ar 1 <0> -0.0265 49 C34 23.7808 -4.7701 2.8983 C.ar 1 <0> -0.1621 50 C35 24.0072 -4.9408 4.2539 C.ar 1 <0> 0.1367 51 C36 22.9548 -5.2530 5.0967 C.ar 1 <0> -0.1906 52 C37 21.6758 -5.3888 4.5844 C.ar 1 <0> 0.1321 53 F1 20.6466 -5.6881 5.4068 F 1 <0> -0.1290 54 F2 25.2549 -4.8030 4.7533 F 1 <0> -0.1275 55 H4 -0.5501 1.3094 5.8985 H 1 <0> 0.0608 56 H5 -0.1025 -0.1291 4.9505 H 1 <0> 0.0557 57 H6 1.0067 1.2603 5.0370 H 1 <0> 0.0462 58 H7 -0.6424 2.6528 3.8163 H 1 <0> 0.0844 59 H8 -1.7516 1.2634 3.7299 H 1 <0> 0.0845 60 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.0685 61 H10 1.0099 1.4631 0.0003 H 1 <0> 0.0513 62 H11 -0.5399 1.4469 -0.8751 H 1 <0> 0.0705 63 H12 0.1297 3.4134 1.2685 H 1 <0> 0.3807 64 H13 3.6639 3.8731 2.4871 H 1 <0> 0.2346 65 H14 4.5088 -0.7793 2.4631 H 1 <0> 0.1559 66 H15 6.8854 -1.4159 2.4275 H 1 <0> 0.1360 67 H16 7.9908 2.7152 2.4415 H 1 <0> 0.1361 68 H17 5.6138 3.3505 2.4658 H 1 <0> 0.1335 69 H18 9.2096 0.4741 0.3465 H 1 <0> 0.0573 70 H19 9.5160 1.9387 1.3113 H 1 <0> 0.0924 71 H20 11.5525 0.9069 2.2554 H 1 <0> 0.0554 72 H21 11.6346 0.9272 0.4771 H 1 <0> 0.0918 73 H22 11.0049 -1.1856 3.4019 H 1 <0> 0.0572 74 H23 10.6984 -2.6501 2.4371 H 1 <0> 0.0917 75 H24 8.5799 -1.6386 3.2713 H 1 <0> 0.0929 76 H25 8.6620 -1.6183 1.4930 H 1 <0> 0.0599 77 H26 12.4888 -2.5117 3.0929 H 1 <0> 0.1297 78 H27 14.8640 -3.1556 3.0602 H 1 <0> 0.1271 79 H28 15.4457 -0.8395 -0.4831 H 1 <0> 0.1339 80 H29 13.0686 -0.2023 -0.4586 H 1 <0> 0.1326 81 H30 16.9064 -2.7596 3.2848 H 1 <0> 0.0681 82 H31 16.5154 -4.1833 2.2905 H 1 <0> 0.0658 83 H32 19.6691 -3.7096 4.0140 H 1 <0> 0.0928 84 H33 18.3066 -4.8600 3.8519 H 1 <0> 0.0902 85 H34 18.0108 -5.2291 0.8827 H 1 <0> 0.0647 86 H35 18.8728 -3.9196 0.0125 H 1 <0> 0.1062 87 H36 19.4296 -6.9496 3.9977 H 1 <0> 0.1141 88 H37 18.5914 -6.9317 2.4275 H 1 <0> 0.0988 89 H38 20.9481 -9.0031 4.1186 H 1 <0> 0.2126 90 H39 22.4053 -9.1545 0.1812 H 1 <0> 0.2145 91 H40 22.3292 -4.7783 1.3299 H 1 <0> 0.1536 92 H41 24.6019 -4.5261 2.2405 H 1 <0> 0.1457 93 H42 23.1304 -5.3863 6.1540 H 1 <0> 0.1521 @BOND 1 1 2 1 2 1 55 1 3 1 56 1 4 1 57 1 5 2 3 1 6 2 58 1 7 2 59 1 8 3 4 1 9 3 5 1 10 3 9 1 11 5 6 1 12 5 7 1 13 5 8 1 14 7 60 1 15 7 61 1 16 7 62 1 17 8 63 1 18 9 14 1 19 9 10 am 20 10 11 2 21 10 12 am 22 12 13 1 23 12 15 1 24 13 14 2 25 13 64 1 26 15 20 ar 27 15 16 ar 28 16 17 ar 29 16 65 1 30 17 18 ar 31 17 66 1 32 18 19 ar 33 18 21 1 34 19 20 ar 35 19 67 1 36 20 68 1 37 21 26 1 38 21 22 1 39 22 23 1 40 22 69 1 41 22 70 1 42 23 24 1 43 23 71 1 44 23 72 1 45 24 25 1 46 24 27 1 47 25 26 1 48 25 73 1 49 25 74 1 50 26 75 1 51 26 76 1 52 27 32 ar 53 27 28 ar 54 28 29 ar 55 28 77 1 56 29 30 ar 57 29 78 1 58 30 31 ar 59 30 33 1 60 31 32 ar 61 31 79 1 62 32 80 1 63 33 34 1 64 34 35 1 65 34 81 1 66 34 82 1 67 35 36 1 68 35 40 1 69 35 37 1 70 37 38 1 71 37 83 1 72 37 84 1 73 38 39 1 74 38 41 1 75 38 47 1 76 39 40 1 77 40 85 1 78 40 86 1 79 41 42 1 80 41 87 1 81 41 88 1 82 42 46 1 83 42 43 1 84 43 44 2 85 43 89 1 86 44 45 1 87 45 46 2 88 45 90 1 89 47 52 ar 90 47 48 ar 91 48 49 ar 92 48 91 1 93 49 50 ar 94 49 92 1 95 50 51 ar 96 50 54 1 97 51 52 ar 98 51 93 1 99 52 53 1 @MOLECULE ZINC03952881 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3931 0.0097 C.ar 1 <0> -0.0648 2 C2 1.1651 2.0975 0.0022 C.ar 1 <0> -0.0785 3 C3 2.3856 1.4148 -0.0131 C.ar 1 <0> 0.0815 4 C4 2.4038 0.0164 -0.0208 C.ar 1 <0> -0.1157 5 C5 1.2211 -0.6868 -0.0133 C.ar 1 <0> -0.0881 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1159 7 C7 -1.2676 -0.7599 0.0106 C.2 1 <0> 0.5498 8 O1 -2.3283 -0.1662 0.0243 O.2 1 <0> -0.5403 9 N1 -1.2497 -2.1075 0.0032 N.am 1 <0> -0.7223 10 C8 -2.5085 -2.8569 0.0117 C.3 1 <0> 0.1408 11 C9 -2.2090 -4.3573 0.0007 C.3 1 <0> -0.1970 12 C10 -3.5039 -5.1281 0.0094 C.2 1 <0> 0.4967 13 O2 -4.5677 -4.5327 0.0232 O.co2 1 <0> -0.6937 14 O3 -3.4877 -6.3472 0.0027 O.co2 1 <0> -0.7026 15 N2 3.5598 2.1138 -0.0211 N.2 1 <0> -0.2504 16 N3 4.6854 1.4838 -0.0352 N.2 1 <0> -0.1775 17 C11 5.8577 2.1817 -0.0431 C.ar 1 <0> 0.0008 18 C12 5.8393 3.5835 -0.0301 C.ar 1 <0> -0.0738 19 C13 7.0184 4.2924 -0.0384 C.ar 1 <0> -0.1793 20 C14 8.2373 3.6250 -0.0599 C.ar 1 <0> 0.1828 21 C15 8.2693 2.2204 -0.0732 C.ar 1 <0> -0.1767 22 C16 7.0745 1.5009 -0.0584 C.ar 1 <0> 0.0097 23 C17 9.5589 1.5108 -0.0969 C.2 1 <0> 0.5238 24 O4 9.5841 0.2878 -0.1084 O.co2 1 <0> -0.6852 25 O5 10.6055 2.1442 -0.1051 O.co2 1 <0> -0.6705 26 O6 9.3948 4.3289 -0.0685 O.3 1 <0> -0.4725 27 H1 -0.9594 1.9201 0.0260 H 1 <0> 0.1431 28 H2 1.1503 3.1774 0.0078 H 1 <0> 0.1383 29 H3 3.3460 -0.5114 -0.0331 H 1 <0> 0.1430 30 H4 1.2350 -1.7667 -0.0193 H 1 <0> 0.1305 31 H5 -0.4033 -2.5813 -0.0078 H 1 <0> 0.3957 32 H6 -3.0747 -2.6060 0.9087 H 1 <0> 0.0699 33 H7 -3.0924 -2.5965 -0.8711 H 1 <0> 0.0699 34 H8 -1.6428 -4.6081 -0.8964 H 1 <0> 0.0645 35 H9 -1.6251 -4.6177 0.8835 H 1 <0> 0.0644 36 H10 4.8959 4.1089 -0.0137 H 1 <0> 0.1357 37 H11 6.9967 5.3721 -0.0286 H 1 <0> 0.1282 38 H12 7.0917 0.4210 -0.0636 H 1 <0> 0.1453 39 H13 9.7421 4.5255 0.8123 H 1 <0> 0.3906 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 31 1 17 10 11 1 18 10 32 1 19 10 33 1 20 11 12 1 21 11 34 1 22 11 35 1 23 12 13 2 24 12 14 1 25 15 16 2 26 16 17 1 27 17 22 ar 28 17 18 ar 29 18 19 ar 30 18 36 1 31 19 20 ar 32 19 37 1 33 20 21 ar 34 20 26 1 35 21 22 ar 36 21 23 1 37 22 38 1 38 23 24 2 39 23 25 1 40 26 39 1 @MOLECULE ZINC03953923 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3932 0.0097 C.ar 1 <0> -0.1008 2 C2 1.1700 2.0956 0.0021 C.ar 1 <0> -0.0182 3 C3 2.3777 1.4200 -0.0130 C.ar 1 <0> -0.6775 4 C4 2.4042 0.0363 -0.0207 C.ar 1 <0> -0.0145 5 C5 1.2254 -0.6794 -0.0137 C.ar 1 <0> -0.1416 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1353 7 N1 -1.1706 -0.7070 0.0099 N.2 1 <0> -0.2752 8 N2 -1.1495 -1.9968 0.0028 N.2 1 <0> -0.1509 9 C7 -2.3208 -2.6989 0.0106 C.ar 1 <0> -0.0118 10 C8 -3.5457 -2.0184 0.0207 C.ar 1 <0> -0.0629 11 C9 -4.7292 -2.7205 0.0291 C.ar 1 <0> -0.1818 12 C10 -4.7195 -4.1099 0.0273 C.ar 1 <0> 0.1989 13 C11 -3.4981 -4.8039 0.0168 C.ar 1 <0> -0.1794 14 C12 -2.2981 -4.0924 0.0029 C.ar 1 <0> 0.0204 15 C13 -3.4845 -6.2759 0.0149 C.2 1 <0> 0.5231 16 O1 -2.4194 -6.8777 0.0057 O.co2 1 <0> -0.6841 17 O2 -4.5382 -6.8973 0.0224 O.co2 1 <0> -0.6660 18 O3 -5.8881 -4.7956 0.0361 O.3 1 <0> -0.4709 19 S1 3.8889 2.3259 -0.0232 S.o2 1 <0> 2.7038 20 O4 4.8721 1.4693 -0.5879 O.2 1 <0> -0.9642 21 O5 3.5917 3.6056 -0.5647 O.2 1 <0> -0.9656 22 N3 4.3243 2.5696 1.5559 N.pl3 1 <0> -1.2506 23 H1 -0.9586 1.9218 0.0260 H 1 <0> 0.1439 24 H2 1.1569 3.1755 0.0077 H 1 <0> 0.1485 25 H3 3.3504 -0.4842 -0.0325 H 1 <0> 0.1452 26 H4 1.2476 -1.7592 -0.0205 H 1 <0> 0.1480 27 H5 -3.5610 -0.9385 0.0221 H 1 <0> 0.1374 28 H6 -5.6696 -2.1894 0.0375 H 1 <0> 0.1322 29 H7 -1.3554 -4.6193 -0.0093 H 1 <0> 0.1473 30 H8 -6.2347 -4.9936 -0.8447 H 1 <0> 0.3950 31 H9 3.7659 2.2272 2.2713 H 1 <0> 0.4175 32 H10 5.1376 3.0549 1.7654 H 1 <0> 0.4197 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 26 1 12 6 7 1 13 7 8 2 14 8 9 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 27 1 19 11 12 ar 20 11 28 1 21 12 13 ar 22 12 18 1 23 13 14 ar 24 13 15 1 25 14 29 1 26 15 16 2 27 15 17 1 28 18 30 1 29 19 20 2 30 19 21 2 31 19 22 1 32 22 31 1 33 22 32 1 @MOLECULE ZINC03966243 84 88 0 0 0 SMALL USER_CHARGES N-(4-isopropoxyphenyl)-4-[6-methoxy-7-[3-(1-piperidyl)propoxy]quinazolin-4-yl]-piperazine-1-carboxamide @ATOM 1 C1 6.7701 4.5264 -1.2575 C.3 1 <0> -0.1499 2 C2 6.4967 3.0958 -0.7889 C.3 1 <0> 0.0769 3 C3 7.4744 2.7298 0.3295 C.3 1 <0> -0.1825 4 O1 5.1571 3.0025 -0.3001 O.3 1 <0> -0.3102 5 C4 4.5717 1.7757 -0.3338 C.ar 1 <0> 0.1230 6 C5 5.3083 0.6665 -0.7228 C.ar 1 <0> -0.1923 7 C6 4.7144 -0.5798 -0.7568 C.ar 1 <0> -0.0743 8 C7 3.3799 -0.7224 -0.4016 C.ar 1 <0> 0.1159 9 C8 2.6432 0.3881 -0.0124 C.ar 1 <0> -0.1027 10 C9 3.2383 1.6338 0.0213 C.ar 1 <0> -0.1355 11 N1 2.7765 -1.9869 -0.4364 N.am 1 <0> -0.6831 12 C10 3.4836 -3.0808 -0.0903 C.2 1 <0> 0.7095 13 O2 4.6669 -2.9820 0.1717 O.2 1 <0> -0.5659 14 N2 2.8793 -4.2842 -0.0346 N.am 1 <0> -0.6302 15 C11 1.4784 -4.4454 -0.4527 C.3 1 <0> 0.1163 16 C12 1.4049 -5.6100 -1.4530 C.3 1 <0> 0.0464 17 N3 2.0146 -6.8039 -0.8522 N.pl3 1 <0> -0.4805 18 C13 3.4424 -6.5929 -0.5788 C.3 1 <0> 0.0482 19 C14 3.6012 -5.4698 0.4515 C.3 1 <0> 0.1328 20 C15 1.8226 -7.9122 -1.6510 C.ar 1 <0> 0.3962 21 C16 0.6195 -8.6545 -1.5866 C.ar 1 <0> -0.1386 22 C17 -0.4268 -8.2967 -0.7272 C.ar 1 <0> -0.1287 23 C18 -1.5707 -9.0425 -0.7073 C.ar 1 <0> 0.1093 24 C19 -1.7117 -10.1606 -1.5416 C.ar 1 <0> 0.1588 25 C20 -0.6998 -10.5302 -2.3993 C.ar 1 <0> -0.1794 26 C21 0.4818 -9.7794 -2.4366 C.ar 1 <0> 0.1794 27 N4 1.4973 -10.0975 -3.2547 N.ar 1 <0> -0.5194 28 C22 2.5920 -9.3751 -3.2679 C.ar 1 <0> 0.3256 29 N5 2.7631 -8.3137 -2.4959 N.ar 1 <0> -0.5577 30 O3 -2.8592 -10.8868 -1.5038 O.3 1 <0> -0.2941 31 C23 -2.9427 -12.0141 -2.3780 C.3 1 <0> 0.0564 32 C24 -4.2971 -12.7020 -2.1952 C.3 1 <0> -0.1506 33 C25 -4.3865 -13.9090 -3.1312 C.3 1 <0> -0.0020 34 C26 -5.8040 -15.1525 -1.6130 C.3 1 <0> -0.0079 35 C27 -7.2186 -15.7022 -1.4158 C.3 1 <0> -0.1471 36 C28 -7.5007 -16.7656 -2.4807 C.3 1 <0> -0.1398 37 C29 -7.3247 -16.1452 -3.8695 C.3 1 <0> -0.1477 38 C30 -5.9070 -15.5827 -3.9956 C.3 1 <0> -0.0015 39 O4 -2.5839 -8.6973 0.1313 O.3 1 <0> -0.3038 40 C31 -2.3802 -7.5484 0.9564 C.3 1 <0> 0.0216 41 H1 6.6397 5.2137 -0.4216 H 1 <0> 0.0680 42 H2 7.7918 4.5976 -1.6304 H 1 <0> 0.0781 43 H3 6.0735 4.7871 -2.0543 H 1 <0> 0.0652 44 H4 6.6271 2.4085 -1.6248 H 1 <0> 0.0735 45 H5 7.2796 1.7107 0.6634 H 1 <0> 0.0633 46 H6 8.4962 2.8010 -0.0433 H 1 <0> 0.0733 47 H7 7.3440 3.4171 1.1654 H 1 <0> 0.0686 48 H8 6.3476 0.7769 -0.9947 H 1 <0> 0.1332 49 H9 5.2879 -1.4432 -1.0601 H 1 <0> 0.1408 50 H10 1.6050 0.2778 0.2637 H 1 <0> 0.1308 51 H11 2.6653 2.4978 0.3240 H 1 <0> 0.1354 52 H12 1.8499 -2.0748 -0.7096 H 1 <0> 0.4030 53 H13 0.8598 -4.6663 0.4171 H 1 <0> 0.0856 54 H14 1.1308 -3.5290 -0.9296 H 1 <0> 0.0889 55 H15 1.9431 -5.3458 -2.3633 H 1 <0> 0.0616 56 H16 0.3620 -5.8162 -1.6938 H 1 <0> 0.0941 57 H17 3.9521 -6.3150 -1.5013 H 1 <0> 0.0689 58 H18 3.8770 -7.5117 -0.1852 H 1 <0> 0.0954 59 H19 4.6578 -5.2309 0.5728 H 1 <0> 0.1082 60 H20 3.1850 -5.7851 1.4083 H 1 <0> 0.0782 61 H21 -0.3280 -7.4373 -0.0806 H 1 <0> 0.1573 62 H22 -0.8167 -11.3925 -3.0389 H 1 <0> 0.1519 63 H23 3.3895 -9.6593 -3.9384 H 1 <0> 0.1992 64 H24 -2.8407 -11.6812 -3.4109 H 1 <0> 0.0778 65 H25 -2.1435 -12.7168 -2.1421 H 1 <0> 0.0777 66 H26 -4.3991 -13.0349 -1.1623 H 1 <0> 0.1002 67 H27 -5.0963 -11.9993 -2.4311 H 1 <0> 0.1003 68 H28 -4.2845 -13.5761 -4.1641 H 1 <0> 0.1340 69 H29 -3.5873 -14.6117 -2.8953 H 1 <0> 0.1355 70 H30 -5.0816 -15.9614 -1.5040 H 1 <0> 0.1310 71 H31 -5.6051 -14.3849 -0.8651 H 1 <0> 0.1299 72 H32 -7.9407 -14.8913 -1.5110 H 1 <0> 0.0877 73 H33 -7.3012 -16.1486 -0.4248 H 1 <0> 0.1122 74 H34 -8.5225 -17.1289 -2.3709 H 1 <0> 0.0942 75 H35 -6.8042 -17.5956 -2.3615 H 1 <0> 0.0818 76 H36 -8.0484 -15.3413 -4.0033 H 1 <0> 0.0877 77 H37 -7.4825 -16.9083 -4.6316 H 1 <0> 0.1125 78 H38 -5.7830 -15.1275 -4.9782 H 1 <0> 0.1289 79 H39 -5.1842 -16.3896 -3.8752 H 1 <0> 0.1307 80 H40 -3.2625 -7.3845 1.5752 H 1 <0> 0.1075 81 H41 -1.5126 -7.7098 1.5962 H 1 <0> 0.0622 82 H42 -2.2103 -6.6748 0.3272 H 1 <0> 0.0599 83 N6 -5.7075 -14.5479 -2.9586 N.4 1 <0> -0.3926 84 H43 -6.4386 -13.8336 -3.0559 H 1 <0> 0.4277 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 4 1 7 2 44 1 8 3 45 1 9 3 46 1 10 3 47 1 11 4 5 1 12 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 48 1 16 7 8 ar 17 7 49 1 18 8 9 ar 19 8 11 1 20 9 10 ar 21 9 50 1 22 10 51 1 23 11 12 am 24 11 52 1 25 12 13 2 26 12 14 am 27 14 19 1 28 14 15 1 29 15 16 1 30 15 53 1 31 15 54 1 32 16 17 1 33 16 55 1 34 16 56 1 35 17 18 1 36 17 20 1 37 18 19 1 38 18 57 1 39 18 58 1 40 19 59 1 41 19 60 1 42 20 29 ar 43 20 21 ar 44 21 26 ar 45 21 22 ar 46 22 23 ar 47 22 61 1 48 23 24 ar 49 23 39 1 50 24 25 ar 51 24 30 1 52 25 26 ar 53 25 62 1 54 26 27 ar 55 27 28 ar 56 28 29 ar 57 28 63 1 58 30 31 1 59 31 32 1 60 31 64 1 61 31 65 1 62 32 33 1 63 32 66 1 64 32 67 1 65 33 68 1 66 33 69 1 67 33 83 1 68 34 35 1 69 34 70 1 70 34 71 1 71 34 83 1 72 35 36 1 73 35 72 1 74 35 73 1 75 36 37 1 76 36 74 1 77 36 75 1 78 37 38 1 79 37 76 1 80 37 77 1 81 38 78 1 82 38 79 1 83 38 83 1 84 39 40 1 85 40 80 1 86 40 81 1 87 40 82 1 88 83 84 1 @MOLECULE ZINC03995315 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1715 1.7039 0.1925 C.3 1 <0> -0.1685 2 C2 -0.0782 0.1832 0.0531 C.3 1 <0> -0.0310 3 C3 0.8946 -0.1160 -1.0390 C.3 1 <0> -0.1175 4 C4 2.2122 0.4303 -0.3950 C.3 1 <0> 0.0005 5 N1 1.9860 0.4436 1.0818 N.4 1 <0> -0.3971 6 C5 0.7551 -0.3165 1.3059 C.3 1 <0> 0.2416 7 H1 0.9226 -1.3934 1.3248 H 1 <0> 0.1627 8 N2 -0.2190 0.1395 2.3078 N.pl3 1 <0> -0.6521 9 C6 -1.4513 -0.3487 1.7825 C.ar 1 <0> 0.1651 10 C7 -1.3921 -0.3755 0.3644 C.ar 1 <0> -0.1126 11 C8 -2.4685 -0.8567 -0.3489 C.ar 1 <0> -0.0533 12 C9 -3.6079 -1.3018 0.3024 C.ar 1 <0> 0.0960 13 C10 -3.6743 -1.2684 1.6873 C.ar 1 <0> -0.0721 14 C11 -2.5984 -0.7745 2.4267 C.ar 1 <0> -0.1197 15 O1 -4.6622 -1.7715 -0.4173 O.3 1 <0> -0.3051 16 C12 -5.7829 -1.0261 -0.4567 C.2 1 <0> 0.6429 17 O2 -5.7957 0.0791 0.0483 O.2 1 <0> -0.5523 18 N3 -6.8905 -1.5059 -1.0563 N.am 1 <0> -0.7046 19 C13 -8.1098 -0.6949 -1.0993 C.3 1 <0> 0.1007 20 C14 0.0167 0.9032 3.5356 C.3 1 <0> 0.1085 21 C15 3.1114 -0.2005 1.7721 C.3 1 <0> -0.0468 22 H2 0.8315 2.1307 0.1955 H 1 <0> 0.0506 23 H3 -0.7373 2.1116 -0.6452 H 1 <0> 0.0904 24 H4 -0.6750 1.9529 1.1266 H 1 <0> 0.0848 25 H5 0.9612 -1.1878 -1.2263 H 1 <0> 0.1086 26 H6 0.6453 0.4275 -1.9503 H 1 <0> 0.1216 27 H7 3.0479 -0.2254 -0.6396 H 1 <0> 0.1419 28 H8 2.4120 1.4406 -0.7519 H 1 <0> 0.1394 29 H9 -2.4238 -0.8869 -1.4275 H 1 <0> 0.1396 30 H10 -4.5656 -1.6069 2.1948 H 1 <0> 0.1417 31 H11 -2.6494 -0.7442 3.5051 H 1 <0> 0.1372 32 H12 -6.8803 -2.3880 -1.4595 H 1 <0> 0.4132 33 H13 -7.9077 0.2374 -1.6266 H 1 <0> 0.0674 34 H14 -8.8936 -1.2446 -1.6205 H 1 <0> 0.0913 35 H15 -8.4354 -0.4742 -0.0827 H 1 <0> 0.0678 36 H16 -0.0505 1.9694 3.3188 H 1 <0> 0.0609 37 H17 -0.7336 0.6357 4.2796 H 1 <0> 0.0877 38 H18 1.0096 0.6728 3.9218 H 1 <0> 0.0695 39 H19 4.0279 0.3527 1.5673 H 1 <0> 0.1281 40 H20 2.9233 -0.2072 2.8457 H 1 <0> 0.1199 41 H21 3.2180 -1.2250 1.4155 H 1 <0> 0.1261 42 H22 1.8732 1.3918 1.4078 H 1 <0> 0.4272 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 6 1 6 2 10 1 7 2 3 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 21 1 16 5 42 1 17 6 7 1 18 6 8 1 19 8 9 1 20 8 20 1 21 9 14 ar 22 9 10 ar 23 10 11 ar 24 11 12 ar 25 11 29 1 26 12 13 ar 27 12 15 1 28 13 14 ar 29 13 30 1 30 14 31 1 31 15 16 1 32 16 17 2 33 16 18 am 34 18 19 1 35 18 32 1 36 19 33 1 37 19 34 1 38 19 35 1 39 20 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 21 41 1 @MOLECULE ZINC04019704 61 64 0 0 0 SMALL USER_CHARGES 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide @ATOM 1 C1 -4.3575 3.5410 -7.5630 C.3 1 <0> 0.0220 2 N1 -2.9060 3.3816 -7.4026 N.pl3 1 <0> -0.5064 3 C2 -2.2950 2.8570 -8.6312 C.3 1 <0> 0.0223 4 C3 -2.3082 4.5881 -7.0207 C.ar 1 <0> 0.0695 5 C4 -2.4113 5.7067 -7.8429 C.ar 1 <0> -0.0808 6 C5 -1.8237 6.9007 -7.4757 C.ar 1 <0> -0.1492 7 C6 -1.1299 6.9983 -6.2784 C.ar 1 <0> 0.1779 8 C7 -1.0281 5.8781 -5.4436 C.ar 1 <0> -0.1472 9 C8 -1.6149 4.6685 -5.8272 C.ar 1 <0> 0.0132 10 C9 -1.4824 3.4620 -4.9361 C.3 1 <0> -0.0799 11 C10 -1.5300 3.8856 -3.4698 C.3 1 <0> -0.0070 12 H1 -2.5284 4.2541 -3.2345 H 1 <0> 0.0883 13 C11 -1.2146 2.6795 -2.5804 C.3 1 <0> -0.1147 14 C12 -1.1717 3.1441 -1.1256 C.3 1 <0> -0.0946 15 H2 -2.0718 3.7329 -0.9491 H 1 <0> 0.1332 16 C13 -1.2287 1.9603 -0.1854 C.3 1 <0> 0.0033 17 H3 -2.0013 1.2704 -0.5251 H 1 <0> 0.1798 18 C14 0.0882 1.2390 -0.1348 C.2 1 <0> 0.3996 19 O1 0.1194 0.0397 0.0494 O.2 1 <0> -0.3829 20 C15 1.3308 1.9858 -0.3142 C.2 1 <0> -0.3003 21 C16 1.2929 3.3074 -0.6798 C.2 1 <0> 0.1879 22 C17 0.0116 4.0537 -0.8917 C.3 1 <0> 0.1157 23 C18 0.1758 5.0431 -2.0068 C.2 1 <0> 0.3860 24 O2 0.9764 5.9464 -1.8601 O.2 1 <0> -0.5004 25 C19 -0.5375 4.9843 -3.1995 C.2 1 <0> -0.4019 26 C20 -0.3283 5.9631 -4.1531 C.2 1 <0> 0.3635 27 O3 0.5129 6.9896 -3.9014 O.3 1 <0> -0.4284 28 O4 -0.2499 4.8082 0.2933 O.3 1 <0> -0.5415 29 O5 2.4521 3.9588 -0.8553 O.3 1 <0> -0.4211 30 C21 2.6255 1.3191 -0.1029 C.2 1 <0> 0.5864 31 O6 3.0634 0.5598 -0.9463 O.2 1 <0> -0.5091 32 N2 3.3261 1.5498 1.0251 N.am 1 <0> -0.8407 33 C22 -2.9542 2.9230 1.2140 C.3 1 <0> -0.0457 34 C23 -1.3409 1.3880 2.1646 C.3 1 <0> -0.0537 35 O7 -0.5521 8.1728 -5.9182 O.3 1 <0> -0.4772 36 H4 -4.5584 4.2888 -8.3302 H 1 <0> 0.0352 37 H5 -4.7970 2.5887 -7.8599 H 1 <0> 0.0805 38 H6 -4.7943 3.8637 -6.6179 H 1 <0> 0.0719 39 H7 -1.2324 2.6825 -8.4626 H 1 <0> 0.0734 40 H8 -2.7782 1.9193 -8.9054 H 1 <0> 0.0812 41 H9 -2.4212 3.5800 -9.4370 H 1 <0> 0.0357 42 H10 -2.9549 5.6402 -8.7738 H 1 <0> 0.1377 43 H11 -1.9046 7.7618 -8.1225 H 1 <0> 0.1450 44 H12 -0.5334 2.9655 -5.1384 H 1 <0> 0.0907 45 H13 -2.3017 2.7725 -5.1399 H 1 <0> 0.1122 46 H14 -0.2474 2.2618 -2.8598 H 1 <0> 0.0898 47 H15 -1.9908 1.9236 -2.7003 H 1 <0> 0.1089 48 H16 0.8974 6.8881 -2.9839 H 1 <0> 0.4109 49 H17 0.4750 5.3918 0.5560 H 1 <0> 0.4146 50 H18 2.2660 4.9056 -1.1179 H 1 <0> 0.4177 51 H19 2.9470 2.1013 1.7273 H 1 <0> 0.3988 52 H20 4.2094 1.1643 1.1348 H 1 <0> 0.4136 53 H21 -3.6339 2.1120 0.9525 H 1 <0> 0.1294 54 H22 -3.1783 3.2743 2.2212 H 1 <0> 0.1313 55 H23 -3.0783 3.7433 0.5070 H 1 <0> 0.1247 56 H24 -0.2739 1.1759 2.2323 H 1 <0> 0.1164 57 H25 -1.7063 1.7266 3.1341 H 1 <0> 0.1347 58 H26 -1.8733 0.4832 1.8714 H 1 <0> 0.1338 59 H27 -1.1286 8.7529 -5.4023 H 1 <0> 0.3997 60 N3 -1.5516 2.4590 1.1680 N.4 1 <0> -0.3879 61 H28 -0.9321 3.2473 1.3895 H 1 <0> 0.4342 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 3 39 1 8 3 40 1 9 3 41 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 42 1 14 6 7 ar 15 6 43 1 16 7 8 ar 17 7 35 1 18 8 26 1 19 8 9 ar 20 9 10 1 21 10 11 1 22 10 44 1 23 10 45 1 24 11 12 1 25 11 25 1 26 11 13 1 27 13 14 1 28 13 46 1 29 13 47 1 30 14 15 1 31 14 22 1 32 14 16 1 33 16 17 1 34 16 18 1 35 16 60 1 36 18 19 2 37 18 20 1 38 20 21 2 39 20 30 1 40 21 22 1 41 21 29 1 42 22 23 1 43 22 28 1 44 23 24 2 45 23 25 1 46 25 26 2 47 26 27 1 48 27 48 1 49 28 49 1 50 29 50 1 51 30 31 2 52 30 32 am 53 32 51 1 54 32 52 1 55 33 53 1 56 33 54 1 57 33 55 1 58 33 60 1 59 34 56 1 60 34 57 1 61 34 58 1 62 34 60 1 63 35 59 1 64 60 61 1 @MOLECULE ZINC04097343 87 93 0 0 0 SMALL USER_CHARGES 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one @ATOM 1 C1 4.1679 -0.8173 1.3405 C.3 1 <0> -0.1508 2 C2 3.6502 -0.4775 2.7396 C.3 1 <0> -0.1337 3 C3 3.4116 1.0303 2.8428 C.3 1 <0> 0.1820 4 H1 2.7428 1.3479 2.0429 H 1 <0> 0.1085 5 C4 2.7775 1.3548 4.1969 C.3 1 <0> -0.1628 6 N1 4.6894 1.7364 2.7202 N.am 1 <0> -0.4408 7 C5 5.0145 2.6429 1.7751 C.2 1 <0> 0.6462 8 O1 4.2993 3.0247 0.8658 O.2 1 <0> -0.5423 9 N2 6.2765 3.0479 2.0217 N.am 1 <0> -0.4985 10 C6 6.7345 2.3815 3.1338 C.2 1 <0> 0.2486 11 N3 5.7983 1.5997 3.5666 N.2 1 <0> -0.2636 12 C7 6.9992 3.9887 1.2716 C.ar 1 <0> 0.1258 13 C8 6.4173 4.5863 0.1618 C.ar 1 <0> -0.1052 14 C9 7.1260 5.5153 -0.5734 C.ar 1 <0> -0.1421 15 C10 8.4255 5.8439 -0.2091 C.ar 1 <0> 0.1042 16 C11 9.0093 5.2419 0.8981 C.ar 1 <0> -0.1131 17 C12 8.2978 4.3172 1.6362 C.ar 1 <0> -0.1125 18 N4 9.1457 6.7809 -0.9568 N.pl3 1 <0> -0.4886 19 C13 9.6162 7.8835 -0.1068 C.3 1 <0> 0.0577 20 C14 10.4646 8.8435 -0.9441 C.3 1 <0> 0.0575 21 N5 9.6619 9.3521 -2.0651 N.pl3 1 <0> -0.4877 22 C15 9.1914 8.2495 -2.9151 C.3 1 <0> 0.0520 23 C16 8.3430 7.2896 -2.0778 C.3 1 <0> 0.0495 24 C17 10.3826 10.2897 -2.8132 C.ar 1 <0> 0.0746 25 C18 10.5706 10.0953 -4.1752 C.ar 1 <0> -0.1279 26 C19 11.2763 11.0246 -4.9141 C.ar 1 <0> -0.1826 27 C20 11.8081 12.1453 -4.2936 C.ar 1 <0> 0.1102 28 C21 11.6261 12.3371 -2.9320 C.ar 1 <0> -0.1222 29 C22 10.9150 11.4122 -2.1929 C.ar 1 <0> -0.0964 30 O2 12.5081 13.0568 -5.0208 O.3 1 <0> -0.3024 31 C23 12.6569 12.7960 -6.4179 C.3 1 <0> 0.0672 32 C24 13.4667 13.9221 -7.0635 C.3 1 <0> 0.0499 33 H2 14.4328 14.0314 -6.5707 H 1 <0> 0.1021 34 C25 13.6476 13.6660 -8.5806 C.3 1 <0> 0.0203 35 O3 13.8205 15.0112 -9.0874 O.3 1 <0> -0.3411 36 C26 12.9489 15.8223 -8.2819 C.3 1 <0> 0.2961 37 O4 12.7329 15.1628 -7.0274 O.3 1 <0> -0.3275 38 C27 11.6115 16.0102 -9.0009 C.3 1 <0> 0.1126 39 N6 10.7492 16.8886 -8.2065 N.pl3 1 <0> -0.3731 40 C28 10.1882 18.0430 -8.6061 C.2 1 <0> 0.2537 41 N7 9.4922 18.5231 -7.6077 N.2 1 <0> -0.5393 42 C29 9.5844 17.7068 -6.5586 C.2 1 <0> 0.1918 43 N8 10.3394 16.6888 -6.8781 N.2 1 <0> -0.2861 44 C30 13.5856 17.1673 -8.0439 C.ar 1 <0> -0.0962 45 C31 13.7073 17.6562 -6.7565 C.ar 1 <0> -0.0530 46 C32 14.2915 18.8893 -6.5374 C.ar 1 <0> -0.1081 47 C33 14.7549 19.6355 -7.6066 C.ar 1 <0> -0.0114 48 C34 14.6335 19.1469 -8.8948 C.ar 1 <0> -0.1076 49 C35 14.0533 17.9100 -9.1131 C.ar 1 <0> -0.0044 50 Cl1 13.9064 17.2930 -10.7291 Cl 1 <0> -0.0409 51 Cl2 15.4882 21.1848 -7.3312 Cl 1 <0> -0.0494 52 H3 4.3378 -1.8915 1.2670 H 1 <0> 0.0597 53 H4 5.1038 -0.2882 1.1609 H 1 <0> 0.0469 54 H5 3.4308 -0.5143 0.5969 H 1 <0> 0.0565 55 H6 2.7143 -1.0065 2.9191 H 1 <0> 0.0841 56 H7 4.3873 -0.7805 3.4832 H 1 <0> 0.0777 57 H8 3.4463 1.0371 4.9968 H 1 <0> 0.0707 58 H9 2.6075 2.4289 4.2704 H 1 <0> 0.0599 59 H10 1.8268 0.8294 4.2881 H 1 <0> 0.0781 60 H11 7.7130 2.4956 3.5764 H 1 <0> 0.2324 61 H12 5.4086 4.3272 -0.1242 H 1 <0> 0.1559 62 H13 6.6717 5.9834 -1.4341 H 1 <0> 0.1357 63 H14 10.0198 5.4969 1.1814 H 1 <0> 0.1356 64 H15 8.7517 3.8491 2.4972 H 1 <0> 0.1331 65 H16 8.7592 8.4183 0.3026 H 1 <0> 0.0571 66 H17 10.2184 7.4827 0.7086 H 1 <0> 0.0921 67 H18 11.3362 8.3154 -1.3311 H 1 <0> 0.0550 68 H19 10.7907 9.6773 -0.3225 H 1 <0> 0.0916 69 H20 10.0485 7.7147 -3.3245 H 1 <0> 0.0569 70 H21 8.5892 8.6503 -3.7304 H 1 <0> 0.0914 71 H22 8.0169 6.4557 -2.6994 H 1 <0> 0.0927 72 H23 7.4713 7.8173 -1.6908 H 1 <0> 0.0598 73 H24 10.1610 9.2201 -4.6575 H 1 <0> 0.1292 74 H25 11.4182 10.8761 -5.9744 H 1 <0> 0.1257 75 H26 12.0402 13.2102 -2.4498 H 1 <0> 0.1336 76 H27 10.7727 11.5621 -1.1329 H 1 <0> 0.1323 77 H28 13.1771 11.8483 -6.5572 H 1 <0> 0.0798 78 H29 11.6731 12.7424 -6.8842 H 1 <0> 0.0724 79 H30 14.5336 13.0603 -8.7711 H 1 <0> 0.1236 80 H31 12.7591 13.1998 -9.0063 H 1 <0> 0.0848 81 H32 11.7847 16.4589 -9.9790 H 1 <0> 0.1221 82 H33 11.1271 15.0418 -9.1260 H 1 <0> 0.1004 83 H34 10.2941 18.4955 -9.5809 H 1 <0> 0.2133 84 H35 9.1088 17.8594 -5.6010 H 1 <0> 0.2149 85 H36 13.3454 17.0743 -5.9217 H 1 <0> 0.1524 86 H37 14.3866 19.2706 -5.5314 H 1 <0> 0.1442 87 H38 14.9947 19.7291 -9.7297 H 1 <0> 0.1490 @BOND 1 1 2 1 2 1 52 1 3 1 53 1 4 1 54 1 5 2 3 1 6 2 55 1 7 2 56 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 57 1 12 5 58 1 13 5 59 1 14 6 11 1 15 6 7 am 16 7 8 2 17 7 9 am 18 9 10 1 19 9 12 1 20 10 11 2 21 10 60 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 61 1 26 14 15 ar 27 14 62 1 28 15 16 ar 29 15 18 1 30 16 17 ar 31 16 63 1 32 17 64 1 33 18 23 1 34 18 19 1 35 19 20 1 36 19 65 1 37 19 66 1 38 20 21 1 39 20 67 1 40 20 68 1 41 21 22 1 42 21 24 1 43 22 23 1 44 22 69 1 45 22 70 1 46 23 71 1 47 23 72 1 48 24 29 ar 49 24 25 ar 50 25 26 ar 51 25 73 1 52 26 27 ar 53 26 74 1 54 27 28 ar 55 27 30 1 56 28 29 ar 57 28 75 1 58 29 76 1 59 30 31 1 60 31 32 1 61 31 77 1 62 31 78 1 63 32 33 1 64 32 37 1 65 32 34 1 66 34 35 1 67 34 79 1 68 34 80 1 69 35 36 1 70 36 37 1 71 36 38 1 72 36 44 1 73 38 39 1 74 38 81 1 75 38 82 1 76 39 43 1 77 39 40 1 78 40 41 2 79 40 83 1 80 41 42 1 81 42 43 2 82 42 84 1 83 44 49 ar 84 44 45 ar 85 45 46 ar 86 45 85 1 87 46 47 ar 88 46 86 1 89 47 48 ar 90 47 51 1 91 48 49 ar 92 48 87 1 93 49 50 1 @MOLECULE ZINC04097344 87 93 0 0 0 SMALL USER_CHARGES 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one @ATOM 1 C1 -2.1330 0.0091 0.1658 C.3 1 <0> -0.1507 2 C2 -2.8145 -0.2535 -1.1786 C.3 1 <0> -0.1337 3 C3 -1.8280 0.0273 -2.3139 C.3 1 <0> 0.1820 4 H1 -1.4386 1.0405 -2.2146 H 1 <0> 0.1085 5 C4 -2.5441 -0.1144 -3.6585 C.3 1 <0> -0.1628 6 N1 -0.7211 -0.9300 -2.2469 N.am 1 <0> -0.4408 7 C5 0.5853 -0.6319 -2.0878 C.2 1 <0> 0.6462 8 O1 1.0615 0.4833 -1.9723 O.2 1 <0> -0.5422 9 N2 1.2665 -1.7953 -2.0796 N.am 1 <0> -0.4985 10 C6 0.3672 -2.8235 -2.2359 C.2 1 <0> 0.2486 11 N3 -0.8224 -2.3248 -2.3420 N.2 1 <0> -0.2637 12 C7 2.6560 -1.9332 -1.9366 C.ar 1 <0> 0.1258 13 C8 3.4540 -0.8064 -1.7921 C.ar 1 <0> -0.1052 14 C9 4.8201 -0.9420 -1.6465 C.ar 1 <0> -0.1421 15 C10 5.3974 -2.2053 -1.6553 C.ar 1 <0> 0.1042 16 C11 4.5992 -3.3321 -1.8052 C.ar 1 <0> -0.1131 17 C12 3.2325 -3.1960 -1.9454 C.ar 1 <0> -0.1125 18 N4 6.7818 -2.3427 -1.5127 N.pl3 1 <0> -0.4886 19 C13 7.1102 -3.2163 -0.3776 C.3 1 <0> 0.0577 20 C14 8.6273 -3.4046 -0.3044 C.3 1 <0> 0.0575 21 N5 9.2747 -2.0932 -0.1605 N.pl3 1 <0> -0.4877 22 C15 8.9463 -1.2195 -1.2957 C.3 1 <0> 0.0520 23 C16 7.4292 -1.0313 -1.3688 C.3 1 <0> 0.0495 24 C17 10.6600 -2.2307 -0.0179 C.ar 1 <0> 0.0746 25 C18 11.5167 -1.5832 -0.8983 C.ar 1 <0> -0.1279 26 C19 12.8838 -1.7142 -0.7528 C.ar 1 <0> -0.1826 27 C20 13.4010 -2.5023 0.2646 C.ar 1 <0> 0.1102 28 C21 12.5459 -3.1543 1.1407 C.ar 1 <0> -0.1223 29 C22 11.1786 -3.0192 1.0007 C.ar 1 <0> -0.0964 30 O2 14.7473 -2.6356 0.4035 O.3 1 <0> -0.3023 31 C23 15.5686 -1.9362 -0.5337 C.3 1 <0> 0.0672 32 C24 17.0420 -2.2049 -0.2208 C.3 1 <0> 0.0498 33 H2 17.2469 -3.2755 -0.2284 H 1 <0> 0.1021 34 C25 17.9591 -1.4610 -1.2235 C.3 1 <0> 0.0203 35 O3 19.1698 -1.2948 -0.4471 O.3 1 <0> -0.3411 36 C26 18.7156 -1.0584 0.8961 C.3 1 <0> 0.2960 37 O4 17.4074 -1.6251 1.0478 O.3 1 <0> -0.3275 38 C27 18.6574 0.4473 1.1616 C.3 1 <0> 0.1125 39 N6 18.2548 0.6832 2.5503 N.pl3 1 <0> -0.3730 40 C28 18.9336 1.3789 3.4789 C.2 1 <0> 0.2537 41 N7 18.2409 1.3579 4.5886 N.2 1 <0> -0.5393 42 C29 17.1193 0.6617 4.4082 C.2 1 <0> 0.1919 43 N8 17.0800 0.2326 3.1742 N.2 1 <0> -0.2861 44 C30 19.6639 -1.7052 1.8725 C.ar 1 <0> -0.0962 45 C31 19.1780 -2.5575 2.8465 C.ar 1 <0> -0.0530 46 C32 20.0471 -3.1514 3.7420 C.ar 1 <0> -0.1081 47 C33 21.4044 -2.8932 3.6641 C.ar 1 <0> -0.0114 48 C34 21.8911 -2.0406 2.6899 C.ar 1 <0> -0.1076 49 C35 21.0211 -1.4504 1.7904 C.ar 1 <0> -0.0044 50 Cl1 21.6319 -0.3853 0.5632 Cl 1 <0> -0.0408 51 Cl2 22.4959 -3.6389 4.7894 Cl 1 <0> -0.0493 52 H3 -2.8358 -0.1909 0.9746 H 1 <0> 0.0598 53 H4 -1.2664 -0.6441 0.2676 H 1 <0> 0.0468 54 H5 -1.8113 1.0495 0.2130 H 1 <0> 0.0565 55 H6 -3.6811 0.3997 -1.2804 H 1 <0> 0.0841 56 H7 -3.1362 -1.2939 -1.2258 H 1 <0> 0.0777 57 H8 -3.3677 0.5979 -3.7084 H 1 <0> 0.0781 58 H9 -1.8413 0.0856 -4.4673 H 1 <0> 0.0599 59 H10 -2.9335 -1.1276 -3.7578 H 1 <0> 0.0707 60 H11 0.6135 -3.8745 -2.2692 H 1 <0> 0.2324 61 H12 3.0055 0.1760 -1.7894 H 1 <0> 0.1559 62 H13 5.4404 -0.0656 -1.5300 H 1 <0> 0.1357 63 H14 5.0477 -4.3145 -1.8124 H 1 <0> 0.1356 64 H15 2.6119 -4.0721 -2.0623 H 1 <0> 0.1331 65 H16 6.7553 -2.7604 0.5467 H 1 <0> 0.0571 66 H17 6.6297 -4.1852 -0.5134 H 1 <0> 0.0921 67 H18 8.9786 -3.8853 -1.2175 H 1 <0> 0.0550 68 H19 8.8753 -4.0287 0.5541 H 1 <0> 0.0916 69 H20 9.3011 -1.6754 -2.2200 H 1 <0> 0.0569 70 H21 9.4268 -0.2507 -1.1598 H 1 <0> 0.0914 71 H22 7.1812 -0.4071 -2.2273 H 1 <0> 0.0926 72 H23 7.0776 -0.5504 -0.4560 H 1 <0> 0.0598 73 H24 11.1140 -0.9737 -1.6938 H 1 <0> 0.1292 74 H25 13.5504 -1.2065 -1.4343 H 1 <0> 0.1257 75 H26 12.9495 -3.7676 1.9328 H 1 <0> 0.1336 76 H27 10.5130 -3.5264 1.6834 H 1 <0> 0.1323 77 H28 15.3427 -2.2809 -1.5428 H 1 <0> 0.0798 78 H29 15.3713 -0.8666 -0.4624 H 1 <0> 0.0724 79 H30 18.1437 -2.0694 -2.1088 H 1 <0> 0.1236 80 H31 17.5353 -0.4948 -1.4972 H 1 <0> 0.0848 81 H32 19.6407 0.8849 0.9891 H 1 <0> 0.1221 82 H33 17.9323 0.9069 0.4900 H 1 <0> 0.1004 83 H34 19.8850 1.8691 3.3343 H 1 <0> 0.2134 84 H35 16.3631 0.4844 5.1587 H 1 <0> 0.2149 85 H36 18.1187 -2.7590 2.9078 H 1 <0> 0.1524 86 H37 19.6669 -3.8174 4.5024 H 1 <0> 0.1442 87 H38 22.9503 -1.8385 2.6291 H 1 <0> 0.1490 @BOND 1 1 2 1 2 1 52 1 3 1 53 1 4 1 54 1 5 2 3 1 6 2 55 1 7 2 56 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 57 1 12 5 58 1 13 5 59 1 14 6 11 1 15 6 7 am 16 7 8 2 17 7 9 am 18 9 10 1 19 9 12 1 20 10 11 2 21 10 60 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 61 1 26 14 15 ar 27 14 62 1 28 15 16 ar 29 15 18 1 30 16 17 ar 31 16 63 1 32 17 64 1 33 18 23 1 34 18 19 1 35 19 20 1 36 19 65 1 37 19 66 1 38 20 21 1 39 20 67 1 40 20 68 1 41 21 22 1 42 21 24 1 43 22 23 1 44 22 69 1 45 22 70 1 46 23 71 1 47 23 72 1 48 24 29 ar 49 24 25 ar 50 25 26 ar 51 25 73 1 52 26 27 ar 53 26 74 1 54 27 28 ar 55 27 30 1 56 28 29 ar 57 28 75 1 58 29 76 1 59 30 31 1 60 31 32 1 61 31 77 1 62 31 78 1 63 32 33 1 64 32 37 1 65 32 34 1 66 34 35 1 67 34 79 1 68 34 80 1 69 35 36 1 70 36 37 1 71 36 38 1 72 36 44 1 73 38 39 1 74 38 81 1 75 38 82 1 76 39 43 1 77 39 40 1 78 40 41 2 79 40 83 1 80 41 42 1 81 42 43 2 82 42 84 1 83 44 49 ar 84 44 45 ar 85 45 46 ar 86 45 85 1 87 46 47 ar 88 46 86 1 89 47 48 ar 90 47 51 1 91 48 49 ar 92 48 87 1 93 49 50 1 @MOLECULE ZINC04194760 38 40 0 0 0 SMALL USER_CHARGES 2-hydroxy-5-[4-(thiazol-2-ylsulfamoyl)phenyl]azo-benzoic acid @ATOM 1 C1 1.1662 2.0888 0.0021 C.ar 1 <0> -0.1432 2 C2 -0.0167 1.3797 0.0096 C.ar 1 <0> -0.0168 3 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.6748 4 C4 1.2059 -0.6865 -0.0131 C.ar 1 <0> 0.0044 5 C5 2.3967 0.0091 -0.0207 C.ar 1 <0> -0.1026 6 C6 2.3857 1.4065 -0.0131 C.ar 1 <0> 0.1350 7 N1 3.5622 2.1028 -0.0201 N.2 1 <0> -0.2703 8 N2 3.5484 3.3927 -0.0131 N.2 1 <0> -0.1530 9 C7 4.7236 4.0882 -0.0201 C.ar 1 <0> -0.0101 10 C8 5.9445 3.4011 -0.0350 C.ar 1 <0> -0.0612 11 C9 7.1317 4.0973 -0.0420 C.ar 1 <0> -0.1797 12 C10 7.1288 5.4866 -0.0350 C.ar 1 <0> 0.1953 13 C11 5.9119 6.1864 -0.0205 C.ar 1 <0> -0.1586 14 C12 4.7089 5.4823 -0.0182 C.ar 1 <0> 0.0265 15 C13 5.9063 7.6607 -0.0139 C.2 1 <0> 0.4916 16 O1 6.9562 8.2723 -0.0210 O.co2 1 <0> -0.6106 17 O2 8.3012 6.1666 -0.0424 O.3 1 <0> -0.4727 18 S1 -1.5143 -0.9014 0.0122 S.o2 1 <0> 2.6884 19 O3 -1.2241 -2.1829 0.5534 O.2 1 <0> -0.9213 20 O4 -2.4925 -0.0395 0.5774 O.2 1 <0> -0.9395 21 N3 -1.9513 -1.1423 -1.5668 N.pl3 1 <0> -0.9917 22 C14 -1.1646 -1.9317 -2.3909 C.2 1 <0> 0.3193 23 N4 -0.0420 -2.5643 -2.1076 N.2 1 <0> -0.5435 24 C15 0.5847 -3.2844 -3.0192 C.2 1 <0> 0.0665 25 C16 0.0552 -3.3535 -4.2638 C.2 1 <0> -0.2297 26 S2 -1.3997 -2.3358 -4.0633 S.3 1 <0> 0.0732 27 H1 1.1500 3.1686 0.0077 H 1 <0> 0.1476 28 H2 -0.9600 1.9056 0.0169 H 1 <0> 0.1422 29 H3 1.2129 -1.7664 -0.0186 H 1 <0> 0.1556 30 H4 3.3355 -0.5247 -0.0329 H 1 <0> 0.1426 31 H5 5.9540 2.3211 -0.0405 H 1 <0> 0.1387 32 H6 8.0693 3.5615 -0.0535 H 1 <0> 0.1338 33 H7 3.7692 6.0146 -0.0113 H 1 <0> 0.1511 34 H8 8.6332 6.3684 -0.9279 H 1 <0> 0.3954 35 H9 -2.7578 -0.7310 -1.9150 H 1 <0> 0.4427 36 H10 1.5012 -3.8029 -2.7793 H 1 <0> 0.1791 37 H11 0.4137 -3.8785 -5.1368 H 1 <0> 0.2011 38 O5 4.7369 8.3300 -0.0001 O.co2 1 <0> -0.7507 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 2 14 8 9 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 31 1 19 11 12 ar 20 11 32 1 21 12 13 ar 22 12 17 1 23 13 14 ar 24 13 15 1 25 14 33 1 26 15 16 2 27 15 38 1 28 17 34 1 29 18 19 2 30 18 20 2 31 18 21 1 32 21 22 1 33 21 35 1 34 22 26 1 35 22 23 2 36 23 24 1 37 24 25 2 38 24 36 1 39 25 26 1 40 25 37 1 @MOLECULE ZINC04213714 58 60 0 0 0 SMALL USER_CHARGES N-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-3-methoxy-phenyl]acetamide @ATOM 1 C1 1.2096 -6.3367 0.3508 C.3 1 <0> -0.1755 2 C2 1.1361 -4.8355 0.4607 C.2 1 <0> 0.5131 3 O1 2.0428 -4.2204 0.9811 O.2 1 <0> -0.5233 4 N1 0.0629 -4.1764 -0.0193 N.am 1 <0> -0.6765 5 C3 0.0428 -2.7756 -0.0177 C.ar 1 <0> 0.1619 6 C4 1.2204 -2.0642 -0.2052 C.ar 1 <0> -0.1190 7 C5 1.2025 -0.6825 -0.2035 C.ar 1 <0> -0.1477 8 C6 0.0093 -0.0039 -0.0147 C.ar 1 <0> 0.0754 9 C7 -1.1717 -0.7140 0.1787 C.ar 1 <0> 0.1280 10 C8 -1.1545 -2.0989 0.1708 C.ar 1 <0> -0.2002 11 O2 -2.3424 -0.0489 0.3697 O.3 1 <0> -0.3055 12 C9 -3.5154 -0.8421 0.5619 C.3 1 <0> 0.0236 13 O3 -0.0067 1.3566 -0.0129 O.3 1 <0> -0.3020 14 C10 1.2431 2.0204 -0.2114 C.3 1 <0> 0.0618 15 C11 1.0272 3.5347 -0.1779 C.3 1 <0> -0.1506 16 C12 2.3654 4.2454 -0.3905 C.3 1 <0> 0.0000 17 C13 1.3460 6.1409 -1.5008 C.3 1 <0> -0.0083 18 C14 1.0868 7.6451 -1.3880 C.3 1 <0> 0.0125 19 N2 2.3706 8.3594 -1.3507 N.pl3 1 <0> -0.4850 20 C15 3.1826 7.9178 -0.2082 C.3 1 <0> 0.0236 21 C16 3.4419 6.4136 -0.3211 C.3 1 <0> 0.0041 22 C17 2.1733 9.7435 -1.3202 C.ar 1 <0> 0.0600 23 C18 3.2632 10.6027 -1.3562 C.ar 1 <0> -0.1006 24 C19 3.0650 11.9696 -1.3298 C.ar 1 <0> -0.0992 25 C20 1.7833 12.4835 -1.2583 C.ar 1 <0> -0.0963 26 C21 0.6945 11.6318 -1.2173 C.ar 1 <0> -0.1240 27 C22 0.8850 10.2625 -1.2478 C.ar 1 <0> 0.0545 28 F1 -0.1785 9.4304 -1.2069 F 1 <0> -0.1371 29 H1 1.1705 -6.6265 -0.6992 H 1 <0> 0.0950 30 H2 2.1432 -6.6879 0.7902 H 1 <0> 0.0997 31 H3 0.3681 -6.7815 0.8821 H 1 <0> 0.0940 32 H4 -0.6956 -4.6720 -0.3658 H 1 <0> 0.4146 33 H5 2.1514 -2.5914 -0.3522 H 1 <0> 0.1419 34 H6 2.1195 -0.1310 -0.3492 H 1 <0> 0.1367 35 H7 -2.0707 -2.6517 0.3164 H 1 <0> 0.1427 36 H8 -4.3767 -0.1890 0.7023 H 1 <0> 0.1047 37 H9 -3.6756 -1.4717 -0.3133 H 1 <0> 0.0580 38 H10 -3.3885 -1.4707 1.4433 H 1 <0> 0.0578 39 H11 1.9360 1.7346 0.5800 H 1 <0> 0.0716 40 H12 1.6573 1.7337 -1.1780 H 1 <0> 0.0715 41 H13 0.3343 3.8205 -0.9693 H 1 <0> 0.0990 42 H14 0.6130 3.8214 0.7887 H 1 <0> 0.0987 43 H15 3.0583 3.9596 0.4009 H 1 <0> 0.1346 44 H16 2.7795 3.9587 -1.3571 H 1 <0> 0.1367 45 H17 1.8794 5.9324 -2.4283 H 1 <0> 0.1400 46 H18 0.3958 5.6070 -1.4995 H 1 <0> 0.1392 47 H19 0.5297 7.8505 -0.4739 H 1 <0> 0.0843 48 H20 0.5091 7.9802 -2.2494 H 1 <0> 0.1369 49 H21 2.6493 8.1263 0.7192 H 1 <0> 0.0693 50 H22 4.1329 8.4517 -0.2096 H 1 <0> 0.1294 51 H23 4.0196 6.0786 0.5404 H 1 <0> 0.1392 52 H24 3.9990 6.2082 -1.2352 H 1 <0> 0.1420 53 H25 4.2651 10.2028 -1.4079 H 1 <0> 0.1395 54 H26 3.9127 12.6380 -1.3612 H 1 <0> 0.1407 55 H27 1.6321 13.5526 -1.2340 H 1 <0> 0.1415 56 H28 -0.3052 12.0364 -1.1611 H 1 <0> 0.1433 57 N3 2.1443 5.7062 -0.3351 N.4 1 <0> -0.3969 58 H29 1.6309 5.9336 0.5245 H 1 <0> 0.4265 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 32 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 33 1 13 7 8 ar 14 7 34 1 15 8 9 ar 16 8 13 1 17 9 10 ar 18 9 11 1 19 10 35 1 20 11 12 1 21 12 36 1 22 12 37 1 23 12 38 1 24 13 14 1 25 14 15 1 26 14 39 1 27 14 40 1 28 15 16 1 29 15 41 1 30 15 42 1 31 16 43 1 32 16 44 1 33 16 57 1 34 17 18 1 35 17 45 1 36 17 46 1 37 17 57 1 38 18 19 1 39 18 47 1 40 18 48 1 41 19 20 1 42 19 22 1 43 20 21 1 44 20 49 1 45 20 50 1 46 21 51 1 47 21 52 1 48 21 57 1 49 22 27 ar 50 22 23 ar 51 23 24 ar 52 23 53 1 53 24 25 ar 54 24 54 1 55 25 26 ar 56 25 55 1 57 26 27 ar 58 26 56 1 59 27 28 1 60 57 58 1 @MOLECULE ZINC04215852 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.7814 -0.5386 2.8904 C.3 1 <0> -0.1535 2 C2 4.0324 -1.7702 2.3776 C.3 1 <0> 0.0530 3 O1 4.0561 -1.7814 0.9488 O.3 1 <0> -0.3119 4 C3 3.4309 -2.8162 0.3299 C.ar 1 <0> 0.1491 5 C4 2.8023 -3.7977 1.0861 C.ar 1 <0> -0.2019 6 C5 2.1669 -4.8491 0.4628 C.ar 1 <0> -0.0811 7 C6 2.1548 -4.9273 -0.9331 C.ar 1 <0> -0.0393 8 C7 2.7884 -3.9370 -1.6898 C.ar 1 <0> -0.0310 9 C8 3.4171 -2.8868 -1.0577 C.ar 1 <0> -0.1550 10 N1 1.5263 -5.9684 -1.5556 N.2 1 <0> -0.1832 11 N2 0.6892 -6.7005 -0.9018 N.2 1 <0> -0.1379 12 C9 0.0582 -6.1986 0.1958 C.ar 1 <0> -0.1554 13 C10 -0.2406 -4.8336 0.2717 C.ar 1 <0> -0.0076 14 C11 -0.8779 -4.3301 1.3818 C.ar 1 <0> -0.2380 15 C12 -1.2284 -5.1742 2.4339 C.ar 1 <0> 0.2901 16 C13 -0.9372 -6.5305 2.3702 C.ar 1 <0> -0.2912 17 C14 -0.3008 -7.0509 1.2552 C.ar 1 <0> 0.3171 18 N3 -0.0129 -8.4105 1.1862 N.pl3 1 <0> -0.8510 19 N4 -1.8731 -4.6553 3.5541 N.pl3 1 <0> -0.8629 20 H1 5.8145 -0.5714 2.5444 H 1 <0> 0.0677 21 H2 4.2999 0.3631 2.5120 H 1 <0> 0.0675 22 H3 4.7633 -0.5300 3.9802 H 1 <0> 0.0796 23 H4 4.5139 -2.6719 2.7560 H 1 <0> 0.0632 24 H5 2.9993 -1.7374 2.7236 H 1 <0> 0.0632 25 H6 2.8121 -3.7364 2.1644 H 1 <0> 0.1299 26 H7 1.6791 -5.6120 1.0515 H 1 <0> 0.1418 27 H8 2.7820 -3.9935 -2.7683 H 1 <0> 0.1427 28 H9 3.9032 -2.1192 -1.6415 H 1 <0> 0.1390 29 H10 0.0294 -4.1755 -0.5410 H 1 <0> 0.1255 30 H11 -1.1073 -3.2763 1.4385 H 1 <0> 0.1249 31 H12 -1.2105 -7.1804 3.1883 H 1 <0> 0.1287 32 H13 0.4363 -8.7722 0.4063 H 1 <0> 0.4105 33 H14 -0.2615 -8.9967 1.9180 H 1 <0> 0.4025 34 H15 -2.0772 -3.7082 3.6008 H 1 <0> 0.4027 35 H16 -2.1180 -5.2410 4.2875 H 1 <0> 0.4020 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 25 1 13 6 7 ar 14 6 26 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 27 1 19 9 28 1 20 10 11 2 21 11 12 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 29 1 26 14 15 ar 27 14 30 1 28 15 16 ar 29 15 19 1 30 16 17 ar 31 16 31 1 32 17 18 1 33 18 32 1 34 18 33 1 35 19 34 1 36 19 35 1 @MOLECULE ZINC04215852 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1535 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0524 3 O1 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.3141 4 C3 0.7767 -1.8092 -1.3360 C.ar 1 <0> 0.1424 5 C4 0.2406 -2.6662 -0.3828 C.ar 1 <0> -0.2082 6 C5 0.3454 -4.0304 -0.5431 C.ar 1 <0> -0.0326 7 C6 0.9921 -4.5522 -1.6675 C.ar 1 <0> 0.0312 8 C7 1.5296 -3.6859 -2.6243 C.ar 1 <0> -0.0761 9 C8 1.4156 -2.3232 -2.4577 C.ar 1 <0> -0.1521 10 N1 1.0988 -5.9044 -1.8306 N.2 1 <0> -0.2628 11 N2 1.6959 -6.3837 -2.8688 N.2 1 <0> -0.1982 12 C9 1.8023 -7.7318 -3.0314 C.ar 1 <0> -0.0850 13 C10 1.2600 -8.5996 -2.0769 C.ar 1 <0> 0.0023 14 C11 1.3694 -9.9604 -2.2442 C.ar 1 <0> -0.2534 15 C12 2.0190 -10.4808 -3.3621 C.ar 1 <0> 0.2962 16 C13 2.5612 -9.6298 -4.3161 C.ar 1 <0> -0.2970 17 C14 2.4526 -8.2574 -4.1621 C.ar 1 <0> 0.3315 18 N3 2.9899 -7.4024 -5.1194 N.pl3 1 <0> -0.8492 19 N4 2.1252 -11.8602 -3.5228 N.pl3 1 <0> -0.8626 20 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0669 21 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0668 22 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0797 23 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0642 24 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0641 25 H6 -0.2588 -2.2621 0.4854 H 1 <0> 0.1347 26 H7 -0.0710 -4.6957 0.1987 H 1 <0> 0.1355 27 H8 2.0303 -4.0844 -3.4942 H 1 <0> 0.1379 28 H9 1.8269 -1.6532 -3.1983 H 1 <0> 0.1329 29 H10 0.7561 -8.2009 -1.2088 H 1 <0> 0.1380 30 H11 0.9505 -10.6284 -1.5062 H 1 <0> 0.1240 31 H12 3.0639 -10.0381 -5.1804 H 1 <0> 0.1286 32 H13 2.9164 -6.4417 -5.0076 H 1 <0> 0.4095 33 H14 3.4381 -7.7671 -5.8985 H 1 <0> 0.4015 34 H15 1.7475 -12.4565 -2.8574 H 1 <0> 0.4030 35 H16 2.5769 -12.2246 -4.3000 H 1 <0> 0.4015 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 25 1 13 6 7 ar 14 6 26 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 27 1 19 9 28 1 20 10 11 2 21 11 12 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 29 1 26 14 15 ar 27 14 30 1 28 15 16 ar 29 15 19 1 30 16 17 ar 31 16 31 1 32 17 18 1 33 18 32 1 34 18 33 1 35 19 34 1 36 19 35 1 @MOLECULE ZINC04216021 47 51 0 0 0 SMALL USER_CHARGES 2-hydroxy-5-(phenylBLAHyl)-benzoic acid @ATOM 1 C1 -1.5916 4.1996 -4.7992 C.ar 1 <0> -0.1218 2 C2 -0.4598 4.4462 -4.0426 C.ar 1 <0> -0.1105 3 C3 -0.5702 5.0521 -2.8081 C.ar 1 <0> -0.1127 4 C4 -1.8271 5.4159 -2.3226 C.ar 1 <0> -0.0130 5 C5 -2.9654 5.1587 -3.0882 C.ar 1 <0> -0.1045 6 C6 -2.8406 4.5579 -4.3238 C.ar 1 <0> -0.1185 7 C7 -1.9528 6.0656 -1.0004 C.2 1 <0> 0.0506 8 C8 -3.0163 6.8059 -0.5709 C.2 1 <0> -0.1411 9 C9 -2.7190 7.2355 0.7268 C.2 1 <0> -0.1466 10 C10 -1.4859 6.7309 1.0645 C.2 1 <0> 0.0517 11 N1 -1.0181 6.0250 0.0112 N.pl3 1 <0> -0.3639 12 C11 0.2182 5.3648 -0.0451 C.ar 1 <0> 0.0665 13 C12 1.3982 6.1015 -0.0582 C.ar 1 <0> -0.0975 14 C13 2.6190 5.4609 -0.1126 C.ar 1 <0> -0.1557 15 C14 2.6783 4.0756 -0.1502 C.ar 1 <0> 0.1534 16 C15 1.4934 3.3266 -0.1428 C.ar 1 <0> -0.1287 17 C16 0.2609 3.9825 -0.0871 C.ar 1 <0> -0.0396 18 C17 1.5475 1.8542 -0.1872 C.2 1 <0> 0.4892 19 O1 2.6209 1.2869 -0.2356 O.co2 1 <0> -0.6103 20 O2 3.8799 3.4472 -0.1985 O.3 1 <0> -0.4727 21 C18 -0.8728 6.9764 2.4188 C.3 1 <0> -0.0486 22 C19 -1.3081 8.3444 2.9401 C.3 1 <0> -0.0670 23 C20 -2.7850 8.5785 2.7843 C.ar 1 <0> -0.0885 24 C21 -3.4787 8.0779 1.6778 C.ar 1 <0> 0.0155 25 C22 -4.8161 8.3872 1.4845 C.ar 1 <0> -0.1143 26 C23 -5.4815 9.1579 2.4190 C.ar 1 <0> -0.1184 27 C24 -4.8085 9.6202 3.5359 C.ar 1 <0> -0.1345 28 C25 -3.4683 9.3339 3.7178 C.ar 1 <0> -0.1137 29 H1 -1.4997 3.7258 -5.7654 H 1 <0> 0.1203 30 H2 0.5122 4.1642 -4.4194 H 1 <0> 0.1214 31 H3 0.3141 5.2447 -2.2187 H 1 <0> 0.1244 32 H4 -3.9413 5.4335 -2.7161 H 1 <0> 0.1246 33 H5 -3.7202 4.3626 -4.9193 H 1 <0> 0.1227 34 H6 -3.9151 7.0228 -1.1290 H 1 <0> 0.1421 35 H7 1.3585 7.1802 -0.0253 H 1 <0> 0.1271 36 H8 3.5309 6.0395 -0.1224 H 1 <0> 0.1343 37 H9 -0.6560 3.4119 -0.0765 H 1 <0> 0.1399 38 H10 4.2063 3.2909 -1.0952 H 1 <0> 0.3899 39 H11 -1.2025 6.2025 3.1120 H 1 <0> 0.0834 40 H12 0.2137 6.9489 2.3355 H 1 <0> 0.0801 41 H13 -0.7692 9.1178 2.3928 H 1 <0> 0.0767 42 H14 -1.0496 8.4159 3.9965 H 1 <0> 0.0802 43 H15 -5.3351 8.0281 0.6081 H 1 <0> 0.1221 44 H16 -6.5249 9.3985 2.2778 H 1 <0> 0.1194 45 H17 -5.3347 10.2096 4.2721 H 1 <0> 0.1167 46 H18 -2.9534 9.7023 4.5928 H 1 <0> 0.1189 47 O3 0.4066 1.1373 -0.1742 O.co2 1 <0> -0.7495 @BOND 1 1 6 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 4 ar 7 3 31 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 32 1 12 6 33 1 13 7 11 1 14 7 8 2 15 8 9 1 16 8 34 1 17 9 24 1 18 9 10 2 19 10 11 1 20 10 21 1 21 11 12 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 35 1 26 14 15 ar 27 14 36 1 28 15 16 ar 29 15 20 1 30 16 17 ar 31 16 18 1 32 17 37 1 33 18 19 2 34 18 47 1 35 20 38 1 36 21 22 1 37 21 39 1 38 21 40 1 39 22 23 1 40 22 41 1 41 22 42 1 42 23 28 ar 43 23 24 ar 44 24 25 ar 45 25 26 ar 46 25 43 1 47 26 27 ar 48 26 44 1 49 27 28 ar 50 27 45 1 51 28 46 1 @MOLECULE ZINC04216628 36 37 0 0 0 SMALL USER_CHARGES 5-[4-(carboxymethylcarbamoyl)phenyl]azo-2-hydroxy-benzoic acid @ATOM 1 C1 -1.3226 3.3299 0.0322 C.ar 1 <0> -0.0862 2 C2 -2.5231 4.0023 0.0358 C.ar 1 <0> -0.1126 3 C3 -3.7248 3.2870 0.0376 C.ar 1 <0> 0.0773 4 C4 -3.7055 1.8886 0.0299 C.ar 1 <0> -0.0789 5 C5 -2.5043 1.2175 0.0205 C.ar 1 <0> -0.0668 6 C6 -1.3040 1.9328 0.0187 C.ar 1 <0> -0.1119 7 C7 -0.0144 1.2114 0.0087 C.2 1 <0> 0.5477 8 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5549 9 N1 1.1435 1.9011 0.0014 N.am 1 <0> -0.6983 10 C8 2.4220 1.1860 -0.0147 C.3 1 <0> 0.0760 11 C9 3.5540 2.1808 -0.0202 C.2 1 <0> 0.4593 12 O2 3.3171 3.3655 -0.0115 O.co2 1 <0> -0.6327 13 N2 -4.9175 3.9541 0.0464 N.2 1 <0> -0.2457 14 N3 -4.9350 5.2439 0.0535 N.2 1 <0> -0.1797 15 C10 -6.1256 5.9099 0.0623 C.ar 1 <0> 0.0036 16 C11 -7.3300 5.1930 0.0637 C.ar 1 <0> -0.0726 17 C12 -8.5334 5.8602 0.0730 C.ar 1 <0> -0.1776 18 C13 -8.5642 7.2495 0.0817 C.ar 1 <0> 0.1788 19 C14 -7.3644 7.9789 0.0804 C.ar 1 <0> -0.1559 20 C15 -6.1449 7.3046 0.0758 C.ar 1 <0> 0.0159 21 C16 -7.3948 9.4530 0.0895 C.2 1 <0> 0.4925 22 O3 -8.4593 10.0387 0.0982 O.co2 1 <0> -0.6157 23 O4 -9.7526 7.9005 0.0918 O.3 1 <0> -0.4747 24 H1 -0.3944 3.8821 0.0352 H 1 <0> 0.1357 25 H2 -2.5373 5.0822 0.0414 H 1 <0> 0.1440 26 H3 -4.6332 1.3355 0.0316 H 1 <0> 0.1374 27 H4 -2.4892 0.1376 0.0142 H 1 <0> 0.1422 28 H5 1.1303 2.8710 0.0067 H 1 <0> 0.4084 29 H6 2.4967 0.5554 0.8712 H 1 <0> 0.0745 30 H7 2.4797 0.5650 -0.9086 H 1 <0> 0.0745 31 H8 -7.3135 4.1132 0.0570 H 1 <0> 0.1370 32 H9 -9.4579 5.3018 0.0740 H 1 <0> 0.1294 33 H10 -5.2185 7.8597 0.0793 H 1 <0> 0.1498 34 H11 -10.0930 8.0841 0.9780 H 1 <0> 0.3908 35 O5 4.8254 1.7506 -0.0346 O.co2 1 <0> -0.7596 36 O6 -6.2420 10.1506 0.0883 O.co2 1 <0> -0.7513 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 27 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 28 1 17 10 11 1 18 10 29 1 19 10 30 1 20 11 12 2 21 11 35 1 22 13 14 2 23 14 15 1 24 15 20 ar 25 15 16 ar 26 16 17 ar 27 16 31 1 28 17 18 ar 29 17 32 1 30 18 19 ar 31 18 23 1 32 19 20 ar 33 19 21 1 34 20 33 1 35 21 22 2 36 21 36 1 37 23 34 1 @MOLECULE ZINC04217571 60 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.1460 -6.2382 0.0109 C.3 1 <0> -0.1540 2 C2 2.1767 -5.6636 -1.0241 C.3 1 <0> -0.0941 3 C3 0.7622 -6.1694 -0.7341 C.3 1 <0> -0.1477 4 C4 2.1974 -4.1356 -0.9490 C.3 1 <0> -0.1148 5 C5 3.5792 -3.6234 -1.3603 C.3 1 <0> 0.0563 6 O1 3.5985 -2.1962 -1.2902 O.3 1 <0> -0.3141 7 C6 4.7616 -1.5773 -1.6264 C.ar 1 <0> 0.1403 8 C7 5.8583 -2.3296 -2.0208 C.ar 1 <0> -0.1995 9 C8 7.0399 -1.7017 -2.3624 C.ar 1 <0> -0.0313 10 C9 7.1300 -0.3171 -2.3110 C.ar 1 <0> 0.0800 11 C10 6.0318 0.4353 -1.9161 C.ar 1 <0> -0.0807 12 C11 4.8491 -0.1937 -1.5803 C.ar 1 <0> -0.1479 13 N1 8.3284 0.3205 -2.6569 N.pl3 1 <0> -0.6209 14 C12 9.0644 -0.1412 -3.6872 C.2 1 <0> 0.5487 15 S1 8.4605 -1.4047 -4.6721 S.2 1 <0> -0.5955 16 N2 10.2758 0.3916 -3.9422 N.pl3 1 <0> -0.6209 17 C13 10.9995 -0.0209 -5.0685 C.ar 1 <0> 0.0728 18 C14 11.6175 0.9209 -5.8803 C.ar 1 <0> -0.0765 19 C15 12.3311 0.5135 -6.9901 C.ar 1 <0> -0.1513 20 C16 12.4306 -0.8363 -7.2941 C.ar 1 <0> 0.1441 21 C17 11.8131 -1.7778 -6.4838 C.ar 1 <0> -0.2035 22 C18 11.1039 -1.3722 -5.3704 C.ar 1 <0> -0.0233 23 O2 13.1334 -1.2368 -8.3871 O.3 1 <0> -0.3140 24 C19 13.1945 -2.6419 -8.6401 C.3 1 <0> 0.0561 25 C20 14.0217 -2.8975 -9.9016 C.3 1 <0> -0.1149 26 C21 14.0870 -4.4019 -10.1725 C.3 1 <0> -0.0935 27 C22 12.6853 -4.9234 -10.4951 C.3 1 <0> -0.1547 28 C23 15.0153 -4.6664 -11.3596 C.3 1 <0> -0.1477 29 H1 4.1538 -5.8779 -0.1957 H 1 <0> 0.0554 30 H2 2.8435 -5.9193 1.0084 H 1 <0> 0.0573 31 H3 3.1313 -7.3268 -0.0426 H 1 <0> 0.0577 32 H4 2.4792 -5.9825 -2.0215 H 1 <0> 0.0733 33 H5 0.4597 -5.8505 0.2634 H 1 <0> 0.0565 34 H6 0.0716 -5.7600 -1.4714 H 1 <0> 0.0566 35 H7 0.7475 -7.2580 -0.7876 H 1 <0> 0.0579 36 H8 1.4436 -3.7285 -1.6229 H 1 <0> 0.0747 37 H9 1.9815 -3.8190 0.0714 H 1 <0> 0.0745 38 H10 4.3330 -4.0305 -0.6864 H 1 <0> 0.0658 39 H11 3.7951 -3.9399 -2.3808 H 1 <0> 0.0640 40 H12 5.7882 -3.4065 -2.0604 H 1 <0> 0.1327 41 H13 7.8938 -2.2875 -2.6691 H 1 <0> 0.1484 42 H14 6.1012 1.5123 -1.8759 H 1 <0> 0.1313 43 H15 3.9934 0.3916 -1.2777 H 1 <0> 0.1364 44 H16 8.6285 1.0944 -2.1549 H 1 <0> 0.4078 45 H17 10.6466 1.0608 -3.3458 H 1 <0> 0.4077 46 H18 11.5398 1.9719 -5.6440 H 1 <0> 0.1308 47 H19 12.8115 1.2459 -7.6218 H 1 <0> 0.1362 48 H20 11.8906 -2.8285 -6.7212 H 1 <0> 0.1329 49 H21 10.6272 -2.1056 -4.7369 H 1 <0> 0.1501 50 H22 13.6605 -3.1439 -7.7922 H 1 <0> 0.0630 51 H23 12.1857 -3.0296 -8.7823 H 1 <0> 0.0673 52 H24 13.5557 -2.3955 -10.7495 H 1 <0> 0.0750 53 H25 15.0304 -2.5097 -9.7594 H 1 <0> 0.0743 54 H26 14.4709 -4.9136 -9.2900 H 1 <0> 0.0728 55 H27 12.0240 -4.7349 -9.6494 H 1 <0> 0.0560 56 H28 12.3014 -4.4116 -11.3776 H 1 <0> 0.0577 57 H29 12.7318 -5.9951 -10.6881 H 1 <0> 0.0578 58 H30 16.0139 -4.2949 -11.1298 H 1 <0> 0.0562 59 H31 15.0619 -5.7382 -11.5526 H 1 <0> 0.0580 60 H32 14.6314 -4.1547 -12.2421 H 1 <0> 0.0567 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 4 1 7 2 32 1 8 3 33 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 7 12 ar 19 7 8 ar 20 8 9 ar 21 8 40 1 22 9 10 ar 23 9 41 1 24 10 11 ar 25 10 13 1 26 11 12 ar 27 11 42 1 28 12 43 1 29 13 14 1 30 13 44 1 31 14 15 2 32 14 16 1 33 16 17 1 34 16 45 1 35 17 22 ar 36 17 18 ar 37 18 19 ar 38 18 46 1 39 19 20 ar 40 19 47 1 41 20 21 ar 42 20 23 1 43 21 22 ar 44 21 48 1 45 22 49 1 46 23 24 1 47 24 25 1 48 24 50 1 49 24 51 1 50 25 26 1 51 25 52 1 52 25 53 1 53 26 27 1 54 26 28 1 55 26 54 1 56 27 55 1 57 27 56 1 58 27 57 1 59 28 58 1 60 28 59 1 61 28 60 1 @MOLECULE ZINC05554746 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7641 2.7489 -1.9644 C.3 1 <0> -0.1490 2 C2 0.6066 1.3479 -1.3698 C.3 1 <0> -0.1245 3 C3 1.1669 0.3130 -2.3476 C.3 1 <0> -0.1095 4 C4 1.0094 -1.0879 -1.7530 C.3 1 <0> 0.0210 5 C5 1.5612 -2.1073 -2.7160 C.2 1 <0> -0.4969 6 C6 2.8167 -2.6339 -2.6908 C.2 1 <0> 0.4979 7 O1 3.7844 -2.3338 -1.7986 O.3 1 <0> -0.6716 8 N1 2.9263 -3.5225 -3.7289 N.pl3 1 <0> -0.3822 9 N2 1.7033 -3.5431 -4.4122 N.am 1 <0> -0.3892 10 C7 0.8681 -2.6850 -3.7932 C.2 1 <0> 0.5545 11 O2 -0.2842 -2.4495 -4.1132 O.2 1 <0> -0.5856 12 C8 1.4004 -4.3213 -5.5366 C.ar 1 <0> 0.1746 13 C9 1.6934 -5.6786 -5.5413 C.ar 1 <0> -0.1164 14 C10 1.3940 -6.4454 -6.6501 C.ar 1 <0> -0.1252 15 C11 0.8008 -5.8600 -7.7590 C.ar 1 <0> 0.0813 16 C12 0.5083 -4.5040 -7.7552 C.ar 1 <0> -0.1255 17 C13 0.8018 -3.7371 -6.6450 C.ar 1 <0> -0.1001 18 O3 0.5064 -6.6157 -8.8505 O.3 1 <0> -0.5000 19 C14 4.0599 -4.2755 -4.0500 C.ar 1 <0> 0.1866 20 C15 4.5228 -4.3130 -5.3590 C.ar 1 <0> -0.1375 21 C16 5.6427 -5.0577 -5.6728 C.ar 1 <0> -0.1044 22 C17 6.3028 -5.7660 -4.6854 C.ar 1 <0> -0.1416 23 C18 5.8446 -5.7309 -3.3811 C.ar 1 <0> -0.1043 24 C19 4.7289 -4.9832 -3.0595 C.ar 1 <0> -0.1127 25 H1 1.8202 2.9515 -2.1423 H 1 <0> 0.0501 26 H2 0.2193 2.8070 -2.9067 H 1 <0> 0.0496 27 H3 0.3650 3.4862 -1.2679 H 1 <0> 0.0448 28 H4 1.1515 1.2898 -0.4276 H 1 <0> 0.0558 29 H5 -0.4495 1.1453 -1.1920 H 1 <0> 0.0549 30 H6 0.6220 0.3711 -3.2898 H 1 <0> 0.0510 31 H7 2.2230 0.5156 -2.5254 H 1 <0> 0.0523 32 H8 1.5542 -1.1460 -0.8107 H 1 <0> 0.0493 33 H9 -0.0467 -1.2905 -1.5751 H 1 <0> 0.0408 34 H10 2.1556 -6.1344 -4.6782 H 1 <0> 0.1249 35 H11 1.6222 -7.5010 -6.6541 H 1 <0> 0.1288 36 H12 0.0468 -4.0489 -8.6191 H 1 <0> 0.1307 37 H13 0.5699 -2.6823 -6.6404 H 1 <0> 0.1331 38 H14 -0.3774 -7.0078 -8.8306 H 1 <0> 0.3849 39 H15 4.0073 -3.7606 -6.1307 H 1 <0> 0.1173 40 H16 6.0032 -5.0872 -6.6904 H 1 <0> 0.1205 41 H17 7.1780 -6.3482 -4.9335 H 1 <0> 0.1188 42 H18 6.3624 -6.2852 -2.6124 H 1 <0> 0.1231 43 H19 4.3744 -4.9522 -2.0398 H 1 <0> 0.1293 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 10 1 15 5 6 2 16 6 7 1 17 6 8 1 18 8 9 1 19 8 19 1 20 9 10 am 21 9 12 1 22 10 11 2 23 12 17 ar 24 12 13 ar 25 13 14 ar 26 13 34 1 27 14 15 ar 28 14 35 1 29 15 16 ar 30 15 18 1 31 16 17 ar 32 16 36 1 33 17 37 1 34 18 38 1 35 19 24 ar 36 19 20 ar 37 20 21 ar 38 20 39 1 39 21 22 ar 40 21 40 1 41 22 23 ar 42 22 41 1 43 23 24 ar 44 23 42 1 45 24 43 1 @MOLECULE ZINC05554746 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6153 2.2205 -0.7136 C.3 1 <0> -0.1489 2 C2 0.5614 0.7181 -0.4292 C.3 1 <0> -0.1245 3 C3 1.1005 -0.0495 -1.6380 C.3 1 <0> -0.1095 4 C4 1.0465 -1.5518 -1.3536 C.3 1 <0> 0.0209 5 C5 1.5775 -2.3079 -2.5442 C.2 1 <0> -0.4964 6 C6 0.8405 -2.6810 -3.6804 C.2 1 <0> 0.5550 7 N1 1.6692 -3.3390 -4.5154 N.am 1 <0> -0.3892 8 N2 2.9349 -3.3880 -3.9163 N.pl3 1 <0> -0.3819 9 C7 2.8573 -2.7437 -2.7094 C.2 1 <0> 0.4968 10 O1 3.8717 -2.5738 -1.8348 O.3 1 <0> -0.6724 11 C8 4.0794 -3.9854 -4.4583 C.ar 1 <0> 0.1824 12 C9 4.4489 -3.7163 -5.7696 C.ar 1 <0> -0.1212 13 C10 5.5780 -4.3055 -6.3032 C.ar 1 <0> -0.1259 14 C11 6.3429 -5.1665 -5.5298 C.ar 1 <0> 0.0782 15 C12 5.9742 -5.4362 -4.2200 C.ar 1 <0> -0.1256 16 C13 4.8488 -4.8430 -3.6830 C.ar 1 <0> -0.0966 17 O2 7.4543 -5.7467 -6.0561 O.3 1 <0> -0.5006 18 C14 1.3262 -3.8783 -5.7593 C.ar 1 <0> 0.1790 19 C15 1.6810 -5.1838 -6.0736 C.ar 1 <0> -0.1328 20 C16 1.3407 -5.7133 -7.3029 C.ar 1 <0> -0.1034 21 C17 0.6480 -4.9450 -8.2206 C.ar 1 <0> -0.1390 22 C18 0.2932 -3.6449 -7.9108 C.ar 1 <0> -0.1039 23 C19 0.6250 -3.1114 -6.6808 C.ar 1 <0> -0.1163 24 O3 -0.3404 -2.4510 -3.8764 O.2 1 <0> -0.5848 25 H1 1.6469 2.5177 -0.9022 H 1 <0> 0.0500 26 H2 0.0062 2.4467 -1.5888 H 1 <0> 0.0496 27 H3 0.2313 2.7673 0.1475 H 1 <0> 0.0448 28 H4 1.1705 0.4919 0.4460 H 1 <0> 0.0558 29 H5 -0.4702 0.4208 -0.2406 H 1 <0> 0.0549 30 H6 0.4914 0.1767 -2.5132 H 1 <0> 0.0509 31 H7 2.1320 0.2478 -1.8266 H 1 <0> 0.0522 32 H8 1.6556 -1.7780 -0.4784 H 1 <0> 0.0493 33 H9 0.0149 -1.8491 -1.1650 H 1 <0> 0.0411 34 H10 3.8531 -3.0466 -6.3720 H 1 <0> 0.1229 35 H11 5.8655 -4.0963 -7.3230 H 1 <0> 0.1274 36 H12 6.5698 -6.1072 -3.6188 H 1 <0> 0.1299 37 H13 4.5645 -5.0493 -2.6617 H 1 <0> 0.1349 38 H14 8.2634 -5.2321 -5.9309 H 1 <0> 0.3842 39 H15 2.2226 -5.7841 -5.3576 H 1 <0> 0.1194 40 H16 1.6163 -6.7284 -7.5480 H 1 <0> 0.1220 41 H17 0.3837 -5.3612 -9.1815 H 1 <0> 0.1200 42 H18 -0.2475 -3.0473 -8.6298 H 1 <0> 0.1240 43 H19 0.3435 -2.0975 -6.4376 H 1 <0> 0.1275 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 32 1 12 4 33 1 13 4 5 1 14 5 6 1 15 5 9 2 16 6 7 am 17 6 24 2 18 7 8 1 19 7 18 1 20 8 9 1 21 8 11 1 22 9 10 1 23 11 16 ar 24 11 12 ar 25 12 13 ar 26 12 34 1 27 13 14 ar 28 13 35 1 29 14 15 ar 30 14 17 1 31 15 16 ar 32 15 36 1 33 16 37 1 34 17 38 1 35 18 23 ar 36 18 19 ar 37 19 20 ar 38 19 39 1 39 20 21 ar 40 20 40 1 41 21 22 ar 42 21 41 1 43 22 23 ar 44 22 42 1 45 23 43 1 @MOLECULE ZINC05650754 48 48 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.4234 1.5665 0.3093 C.3 1 <0> -0.1526 2 C2 -0.4467 0.0366 0.3110 C.3 1 <0> 0.0559 3 O1 0.3905 -0.4513 1.3613 O.3 1 <0> -0.3761 4 C3 0.4395 -1.8767 1.4508 C.3 1 <0> 0.0344 5 C4 1.3600 -2.2840 2.6030 C.3 1 <0> 0.1132 6 H1 1.0266 -1.8020 3.5221 H 1 <0> 0.1184 7 C5 1.3155 -3.8032 2.7787 C.3 1 <0> 0.0302 8 O2 2.0826 -4.1727 3.9264 O.3 1 <0> -0.3010 9 C6 2.1466 -5.4974 4.2257 C.ar 1 <0> 0.1149 10 C7 1.4890 -6.4213 3.4268 C.ar 1 <0> -0.1901 11 C8 1.5536 -7.7669 3.7302 C.ar 1 <0> -0.0798 12 C9 2.2771 -8.1951 4.8352 C.ar 1 <0> 0.1079 13 C10 2.9351 -7.2698 5.6345 C.ar 1 <0> -0.1042 14 C11 2.8743 -5.9251 5.3266 C.ar 1 <0> -0.1291 15 N1 2.3427 -9.5602 5.1439 N.am 1 <0> -0.6750 16 C12 2.3372 -10.4757 4.1549 C.2 1 <0> 0.5097 17 O3 2.3720 -10.1175 2.9966 O.2 1 <0> -0.5198 18 C13 2.2877 -11.9446 4.4882 C.3 1 <0> -0.1199 19 C14 2.2914 -12.7615 3.1945 C.3 1 <0> -0.2609 20 S1 2.2319 -14.5296 3.5957 S.3 1 <0> 0.2750 21 C15 0.7197 -14.8866 4.5318 C.3 1 <0> -0.3093 22 C16 2.2363 -15.4981 2.0618 C.3 1 <0> -0.3097 23 O4 2.6982 -1.8773 2.3102 O.3 1 <0> -0.5406 24 H2 0.5975 1.9141 0.1514 H 1 <0> 0.0647 25 H3 -1.0619 1.9387 -0.4918 H 1 <0> 0.0725 26 H4 -0.7892 1.9365 1.2671 H 1 <0> 0.0640 27 H5 -1.4676 -0.3110 0.4688 H 1 <0> 0.0491 28 H6 -0.0809 -0.3334 -0.6468 H 1 <0> 0.0491 29 H7 -0.5631 -2.2640 1.6323 H 1 <0> 0.0618 30 H8 0.8237 -2.2864 0.5166 H 1 <0> 0.0564 31 H9 0.2823 -4.1233 2.9138 H 1 <0> 0.0740 32 H10 1.7319 -4.2837 1.8934 H 1 <0> 0.0687 33 H11 0.9259 -6.0881 2.5675 H 1 <0> 0.1291 34 H12 1.0412 -8.4860 3.1084 H 1 <0> 0.1362 35 H13 3.4977 -7.6022 6.4944 H 1 <0> 0.1340 36 H14 3.3897 -5.2057 5.9457 H 1 <0> 0.1370 37 H15 2.3922 -9.8463 6.0695 H 1 <0> 0.4108 38 H16 3.1579 -12.2105 5.0883 H 1 <0> 0.1001 39 H17 1.3790 -12.1591 5.0507 H 1 <0> 0.0949 40 H18 1.4212 -12.4956 2.5944 H 1 <0> 0.0806 41 H19 3.2001 -12.5470 2.6320 H 1 <0> 0.0925 42 H20 0.6839 -15.9490 4.7729 H 1 <0> 0.0802 43 H21 0.7170 -14.3046 5.4535 H 1 <0> 0.0808 44 H22 -0.1505 -14.6207 3.9317 H 1 <0> 0.0685 45 H23 3.1449 -15.2836 1.4993 H 1 <0> 0.0816 46 H24 2.2005 -16.5605 2.3029 H 1 <0> 0.0797 47 H25 1.3661 -15.2321 1.4617 H 1 <0> 0.0688 48 H26 3.0606 -2.2686 1.5036 H 1 <0> 0.3738 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 4 5 1 10 4 29 1 11 4 30 1 12 5 6 1 13 5 7 1 14 5 23 1 15 7 8 1 16 7 31 1 17 7 32 1 18 8 9 1 19 9 14 ar 20 9 10 ar 21 10 11 ar 22 10 33 1 23 11 12 ar 24 11 34 1 25 12 13 ar 26 12 15 1 27 13 14 ar 28 13 35 1 29 14 36 1 30 15 16 am 31 15 37 1 32 16 17 2 33 16 18 1 34 18 19 1 35 18 38 1 36 18 39 1 37 19 20 1 38 19 40 1 39 19 41 1 40 20 21 1 41 20 22 1 42 21 42 1 43 21 43 1 44 21 44 1 45 22 45 1 46 22 46 1 47 22 47 1 48 23 48 1 @MOLECULE ZINC08214421 40 41 0 0 0 SMALL USER_CHARGES N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluoro-benzamide @ATOM 1 C1 1.0617 4.2590 -0.2682 C.ar 1 <0> -0.0347 2 C2 2.1095 3.5984 -0.8836 C.ar 1 <0> -0.1614 3 C3 2.1453 2.2169 -0.9019 C.ar 1 <0> 0.1695 4 C4 1.1175 1.4864 -0.2950 C.ar 1 <0> -0.2114 5 C5 0.0585 2.1631 0.3207 C.ar 1 <0> 0.1692 6 C6 0.0417 3.5451 0.3341 C.ar 1 <0> -0.1614 7 F1 -0.9420 1.4676 0.9043 F 1 <0> -0.1183 8 C7 1.1471 0.0122 -0.3094 C.2 1 <0> 0.5781 9 O1 1.6935 -0.5935 0.5917 O.2 1 <0> -0.4315 10 N1 0.5682 -0.6636 -1.3216 N.am 1 <0> -0.6776 11 C8 0.5952 -2.0110 -1.3348 C.2 1 <0> 0.7018 12 O2 1.1417 -2.6168 -0.4337 O.2 1 <0> -0.5019 13 N2 0.0163 -2.6868 -2.3471 N.am 1 <0> -0.6713 14 C9 0.1252 -4.0830 -2.4105 C.ar 1 <0> 0.1671 15 C10 0.1406 -4.8321 -1.2419 C.ar 1 <0> -0.0660 16 C11 0.2474 -6.2084 -1.3051 C.ar 1 <0> -0.0219 17 C12 0.3400 -6.8419 -2.5371 C.ar 1 <0> 0.1114 18 C13 0.3247 -6.0942 -3.7047 C.ar 1 <0> -0.1504 19 C14 0.2121 -4.7179 -3.6430 C.ar 1 <0> -0.0214 20 Cl1 0.1864 -3.7825 -5.1052 Cl 1 <0> -0.0362 21 O3 0.4460 -8.1963 -2.5986 O.3 1 <0> -0.2831 22 C15 0.5373 -8.7815 -3.8991 C.3 1 <0> 0.4168 23 C16 0.6492 -10.3017 -3.7676 C.3 1 <0> 0.0470 24 H1 -0.2325 -10.6881 -3.2564 H 1 <0> 0.1765 25 C17 0.7469 -10.9283 -5.1600 C.3 1 <0> 0.4411 26 F2 1.8787 -10.4324 -5.8161 F 1 <0> -0.1559 27 F3 0.8493 -12.3183 -5.0397 F 1 <0> -0.1523 28 F4 -0.3978 -10.6070 -5.8973 F 1 <0> -0.1544 29 F5 1.7939 -10.6230 -3.0303 F 1 <0> -0.1347 30 F6 -0.6074 -8.4602 -4.6364 F 1 <0> -0.1611 31 F7 1.6690 -8.2856 -4.5552 F 1 <0> -0.1616 32 Cl2 0.2666 -7.1454 0.1561 Cl 1 <0> -0.0240 33 F8 3.1693 1.5736 -1.5043 F 1 <0> -0.1180 34 H2 1.0397 5.3388 -0.2582 H 1 <0> 0.1545 35 H3 2.9019 4.1638 -1.3515 H 1 <0> 0.1550 36 H4 -0.7725 4.0690 0.8127 H 1 <0> 0.1550 37 H5 0.1321 -0.1802 -2.0407 H 1 <0> 0.4160 38 H6 -0.4756 -2.2071 -3.0317 H 1 <0> 0.4164 39 H7 0.0693 -4.3394 -0.2835 H 1 <0> 0.1762 40 H8 0.3964 -6.5877 -4.6627 H 1 <0> 0.1588 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 2 35 1 6 3 4 ar 7 3 33 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 36 1 13 8 9 2 14 8 10 am 15 10 11 am 16 10 37 1 17 11 12 2 18 11 13 am 19 13 14 1 20 13 38 1 21 14 19 ar 22 14 15 ar 23 15 16 ar 24 15 39 1 25 16 17 ar 26 16 32 1 27 17 18 ar 28 17 21 1 29 18 19 ar 30 18 40 1 31 19 20 1 32 21 22 1 33 22 23 1 34 22 30 1 35 22 31 1 36 23 24 1 37 23 25 1 38 23 29 1 39 25 26 1 40 25 27 1 41 25 28 1 @MOLECULE ZINC11677837 59 63 0 0 0 SMALL USER_CHARGES 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide @ATOM 1 C1 3.9911 9.6190 -0.0270 C.3 1 <0> 0.0230 2 O1 2.7303 9.6695 0.6437 O.3 1 <0> -0.3102 3 C2 1.9295 8.5767 0.5353 C.ar 1 <0> 0.1510 4 C3 0.6915 8.5591 1.1620 C.ar 1 <0> -0.1362 5 C4 -0.1223 7.4497 1.0523 C.ar 1 <0> -0.0311 6 C5 0.2984 6.3503 0.3147 C.ar 1 <0> 0.0658 7 C6 1.5405 6.3661 -0.3072 C.ar 1 <0> -0.0464 8 C7 2.3506 7.4787 -0.2017 C.ar 1 <0> -0.2011 9 N1 -0.5264 5.2246 0.2030 N.pl3 1 <0> -0.1695 10 C8 -1.8587 5.2536 -0.0265 C.2 1 <0> -0.0483 11 C9 -2.2851 3.9413 -0.0824 C.2 1 <0> -0.0932 12 C10 -1.1522 3.1653 0.1436 C.2 1 <0> -0.0104 13 N2 -0.1317 3.9989 0.3025 N.2 1 <0> -0.2351 14 C11 -1.0951 1.6902 0.1913 C.2 1 <0> 0.6133 15 O2 -2.1076 1.0371 0.0288 O.2 1 <0> -0.5270 16 N3 0.0794 1.0682 0.4151 N.am 1 <0> -0.8392 17 C12 -3.7185 3.5812 -0.3503 C.3 1 <0> -0.0653 18 C13 -4.6134 4.7185 0.1487 C.3 1 <0> 0.1123 19 N4 -4.1236 6.0319 -0.2517 N.am 1 <0> -0.5597 20 C14 -2.8112 6.3561 -0.2247 C.2 1 <0> 0.6035 21 O3 -2.4361 7.5041 -0.3710 O.2 1 <0> -0.5000 22 C15 -5.0482 6.9954 -0.6717 C.ar 1 <0> 0.1379 23 C16 -5.9601 7.5237 0.2330 C.ar 1 <0> -0.1032 24 C17 -6.8680 8.4780 -0.1800 C.ar 1 <0> -0.1067 25 C18 -6.8772 8.9014 -1.5026 C.ar 1 <0> 0.1404 26 C19 -5.9693 8.3690 -2.4085 C.ar 1 <0> -0.0895 27 C20 -5.0575 7.4189 -1.9945 C.ar 1 <0> -0.0942 28 N5 -7.8027 9.8652 -1.9230 N.am 1 <0> -0.5643 29 C21 -7.6589 11.2209 -1.4075 C.3 1 <0> 0.1122 30 C22 -8.4106 12.2130 -2.2990 C.3 1 <0> -0.1365 31 C23 -9.8431 11.7025 -2.4960 C.3 1 <0> -0.1260 32 C24 -9.7896 10.4218 -3.3327 C.3 1 <0> -0.1326 33 C25 -8.7634 9.4835 -2.7655 C.2 1 <0> 0.5177 34 O4 -8.8105 8.3162 -3.0915 O.2 1 <0> -0.5369 35 H1 4.5292 10.5520 0.1403 H 1 <0> 0.1050 36 H2 4.5771 8.7867 0.3630 H 1 <0> 0.0596 37 H3 3.8288 9.4798 -1.0958 H 1 <0> 0.0594 38 H4 0.3645 9.4139 1.7354 H 1 <0> 0.1454 39 H5 -1.0858 7.4362 1.5401 H 1 <0> 0.1372 40 H6 1.8703 5.5099 -0.8768 H 1 <0> 0.1385 41 H7 3.3144 7.4930 -0.6889 H 1 <0> 0.1423 42 H8 0.1169 0.0994 0.4465 H 1 <0> 0.4096 43 H9 0.8879 1.5892 0.5408 H 1 <0> 0.4085 44 H10 -3.8665 3.4428 -1.4213 H 1 <0> 0.0942 45 H11 -3.9689 2.6608 0.1773 H 1 <0> 0.1175 46 H12 -5.6172 4.5792 -0.2527 H 1 <0> 0.1001 47 H13 -4.6621 4.6771 1.2368 H 1 <0> 0.0755 48 H14 -5.9561 7.1909 1.2604 H 1 <0> 0.1321 49 H15 -7.5742 8.8921 0.5245 H 1 <0> 0.1306 50 H16 -5.9763 8.6986 -3.4370 H 1 <0> 0.1271 51 H17 -4.3516 7.0046 -2.6991 H 1 <0> 0.1273 52 H18 -8.0596 11.2658 -0.3949 H 1 <0> 0.0708 53 H19 -6.6023 11.4878 -1.3857 H 1 <0> 0.0803 54 H20 -7.9137 12.2904 -3.2661 H 1 <0> 0.0751 55 H21 -8.4337 13.1920 -1.8204 H 1 <0> 0.0895 56 H22 -10.4330 12.4567 -3.0169 H 1 <0> 0.0806 57 H23 -10.2937 11.4891 -1.5268 H 1 <0> 0.0726 58 H24 -9.5237 10.6712 -4.3599 H 1 <0> 0.1026 59 H25 -10.7672 9.9399 -3.3198 H 1 <0> 0.1036 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 38 1 10 5 6 ar 11 5 39 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 40 1 16 8 41 1 17 9 13 1 18 9 10 1 19 10 20 1 20 10 11 2 21 11 12 1 22 11 17 1 23 12 13 2 24 12 14 1 25 14 15 2 26 14 16 am 27 16 42 1 28 16 43 1 29 17 18 1 30 17 44 1 31 17 45 1 32 18 19 1 33 18 46 1 34 18 47 1 35 19 20 am 36 19 22 1 37 20 21 2 38 22 27 ar 39 22 23 ar 40 23 24 ar 41 23 48 1 42 24 25 ar 43 24 49 1 44 25 26 ar 45 25 28 1 46 26 27 ar 47 26 50 1 48 27 51 1 49 28 33 am 50 28 29 1 51 29 30 1 52 29 52 1 53 29 53 1 54 30 31 1 55 30 54 1 56 30 55 1 57 31 32 1 58 31 56 1 59 31 57 1 60 32 33 1 61 32 58 1 62 32 59 1 63 33 34 2 @MOLECULE ZINC13540266 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3544 0.0095 C.2 1 <0> -0.0128 2 C2 1.1954 2.0667 0.0017 C.2 1 <0> -0.2120 3 C3 2.3740 1.4093 -0.0135 C.2 1 <0> 0.1323 4 N1 2.4120 0.0471 -0.0216 N.pl3 1 <0> -0.6248 5 C4 1.2455 -0.6792 -0.0139 C.2 1 <0> 0.5182 6 C5 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1595 7 N2 1.2846 -1.9955 -0.0223 N.2 1 <0> -1.0063 8 S1 2.7426 -2.7805 -0.0420 S.o2 1 <0> 2.6180 9 O1 3.3484 -2.4805 -1.2919 O.2 1 <0> -0.9898 10 O2 3.3741 -2.4955 1.1986 O.2 1 <0> -0.9912 11 C6 2.4033 -4.5095 -0.0489 C.ar 1 <0> -0.6309 12 C7 2.2775 -5.1913 1.1488 C.ar 1 <0> -0.0188 13 C8 2.0121 -6.5446 1.1512 C.ar 1 <0> -0.0978 14 C9 1.8700 -7.2274 -0.0598 C.ar 1 <0> 0.1284 15 C10 1.9984 -6.5323 -1.2653 C.ar 1 <0> -0.1380 16 C11 2.2583 -5.1779 -1.2520 C.ar 1 <0> -0.0152 17 N3 1.6072 -8.5691 -0.0651 N.2 1 <0> -0.2691 18 N4 1.4767 -9.1963 -1.1848 N.2 1 <0> -0.1558 19 C12 1.2142 -10.5365 -1.1901 C.ar 1 <0> -0.0094 20 C13 1.0808 -11.2293 0.0207 C.ar 1 <0> -0.0650 21 C14 0.8163 -12.5798 0.0215 C.ar 1 <0> -0.1812 22 C15 0.6788 -13.2675 -1.1779 C.ar 1 <0> 0.1955 23 C16 0.8102 -12.5843 -2.3984 C.ar 1 <0> -0.1788 24 C17 1.0732 -11.2142 -2.3997 C.ar 1 <0> 0.0182 25 C18 0.6655 -13.3103 -3.6709 C.2 1 <0> 0.5233 26 O3 0.7805 -12.7130 -4.7323 O.co2 1 <0> -0.6845 27 O4 0.4304 -14.5108 -3.6669 O.co2 1 <0> -0.6668 28 O5 0.4183 -14.5972 -1.1705 O.3 1 <0> -0.4711 29 H1 -0.9573 1.8844 0.0258 H 1 <0> 0.1492 30 H2 1.1833 3.1466 0.0077 H 1 <0> 0.1545 31 H3 3.2975 1.9692 -0.0197 H 1 <0> 0.1745 32 H4 -0.9223 -0.5626 0.0078 H 1 <0> 0.1655 33 H5 2.3879 -4.6623 2.0839 H 1 <0> 0.1450 34 H6 1.9145 -7.0754 2.0867 H 1 <0> 0.1438 35 H7 1.8902 -7.0536 -2.2049 H 1 <0> 0.1480 36 H8 2.3531 -4.6385 -2.1828 H 1 <0> 0.1417 37 H9 1.1865 -10.7013 0.9569 H 1 <0> 0.1371 38 H10 0.7155 -13.1074 0.9585 H 1 <0> 0.1315 39 H11 1.1714 -10.6819 -3.3342 H 1 <0> 0.1468 40 H12 -0.5242 -14.8133 -1.1663 H 1 <0> 0.3940 41 H13 3.2664 -0.4120 -0.0332 H 1 <0> 0.4132 @BOND 1 1 6 2 2 1 2 1 3 1 29 1 4 2 3 2 5 2 30 1 6 3 4 1 7 3 31 1 8 4 5 1 9 4 41 1 10 5 6 1 11 5 7 2 12 6 32 1 13 7 8 1 14 8 9 2 15 8 10 2 16 8 11 1 17 11 16 ar 18 11 12 ar 19 12 13 ar 20 12 33 1 21 13 14 ar 22 13 34 1 23 14 15 ar 24 14 17 1 25 15 16 ar 26 15 35 1 27 16 36 1 28 17 18 2 29 18 19 1 30 19 24 ar 31 19 20 ar 32 20 21 ar 33 20 37 1 34 21 22 ar 35 21 38 1 36 22 23 ar 37 22 28 1 38 23 24 ar 39 23 25 1 40 24 39 1 41 25 26 2 42 25 27 1 43 28 40 1 @MOLECULE ZINC13540266 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0289 1.3861 -0.0252 C.ar 1 <0> -0.0407 2 C2 1.2457 2.0556 -0.0339 C.ar 1 <0> -0.2046 3 C3 2.4180 1.3272 -0.0420 C.ar 1 <0> 0.1473 4 N1 2.3952 0.0077 -0.0413 N.ar 1 <0> -0.5242 5 C4 1.2559 -0.6668 -0.0331 C.ar 1 <0> 0.3829 6 C5 0.0365 0.0031 -0.0248 C.ar 1 <0> -0.1999 7 N2 1.2783 -2.0567 -0.0328 N.pl3 1 <0> -1.0359 8 S1 2.7256 -2.8615 -0.0427 S.o2 1 <0> 2.6959 9 O1 2.4191 -4.2487 -0.0130 O.2 1 <0> -0.9545 10 O2 3.5087 -2.2762 -1.0740 O.2 1 <0> -0.9316 11 C6 3.5373 -2.4924 1.4770 C.ar 1 <0> -0.7074 12 C7 4.3751 -1.3951 1.5627 C.ar 1 <0> 0.0401 13 C8 5.0130 -1.1025 2.7516 C.ar 1 <0> -0.1965 14 C9 4.8119 -1.9125 3.8641 C.ar 1 <0> 0.2432 15 C10 3.9684 -3.0146 3.7739 C.ar 1 <0> -0.1673 16 C11 3.3305 -3.2975 2.5826 C.ar 1 <0> 0.0115 17 N3 5.4540 -1.6211 5.0653 N.pl3 1 <0> -0.4992 18 N4 5.2662 -2.3735 6.0962 N.2 1 <0> -0.1892 19 C12 5.9568 -2.1554 7.2152 C.2 1 <0> 0.0858 20 C13 6.8007 -1.0231 7.3079 C.2 1 <0> -0.1114 21 C14 7.5144 -0.7748 8.4293 C.2 1 <0> -0.1555 22 C15 7.4291 -1.6472 9.5362 C.2 1 <0> 0.3856 23 O3 8.0732 -1.4231 10.5494 O.2 1 <0> -0.4150 24 C16 6.5584 -2.8255 9.4568 C.2 1 <0> -0.1893 25 C17 5.8349 -3.0501 8.2943 C.2 1 <0> -0.0401 26 C18 6.4505 -3.7502 10.5921 C.2 1 <0> 0.5224 27 O4 5.7214 -4.7303 10.5159 O.co2 1 <0> -0.6870 28 O5 7.0897 -3.5409 11.6147 O.co2 1 <0> -0.6608 29 H1 -0.9023 1.9331 -0.0143 H 1 <0> 0.1393 30 H2 1.2742 3.1352 -0.0349 H 1 <0> 0.1387 31 H3 3.3664 1.8438 -0.0492 H 1 <0> 0.1649 32 H4 -0.8915 -0.5494 -0.0180 H 1 <0> 0.1390 33 H5 0.4462 -2.5552 -0.0268 H 1 <0> 0.4345 34 H6 4.5307 -0.7666 0.6983 H 1 <0> 0.1557 35 H7 5.6675 -0.2460 2.8175 H 1 <0> 0.1345 36 H8 3.8096 -3.6460 4.6355 H 1 <0> 0.1496 37 H9 2.6722 -4.1508 2.5129 H 1 <0> 0.1433 38 H10 6.0423 -0.8523 5.1268 H 1 <0> 0.3888 39 H11 6.8763 -0.3467 6.4694 H 1 <0> 0.1189 40 H12 8.1529 0.0948 8.4785 H 1 <0> 0.1400 41 H13 5.1849 -3.9091 8.2167 H 1 <0> 0.1481 @BOND 1 1 6 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 4 ar 7 3 31 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 6 32 1 12 7 8 1 13 7 33 1 14 8 9 2 15 8 10 2 16 8 11 1 17 11 16 ar 18 11 12 ar 19 12 13 ar 20 12 34 1 21 13 14 ar 22 13 35 1 23 14 15 ar 24 14 17 1 25 15 16 ar 26 15 36 1 27 16 37 1 28 17 18 1 29 17 38 1 30 18 19 2 31 19 25 1 32 19 20 1 33 20 21 2 34 20 39 1 35 21 22 1 36 21 40 1 37 22 23 2 38 22 24 1 39 24 25 2 40 24 26 1 41 25 41 1 42 26 27 2 43 26 28 1 @MOLECULE ZINC13540266 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0063 1.3788 0.0367 C.ar 1 <0> -0.0526 2 C2 1.2181 2.0569 0.0173 C.ar 1 <0> -0.2899 3 C3 2.3954 1.3370 -0.0106 C.ar 1 <0> 0.1470 4 N1 2.3817 0.0174 -0.0190 N.ar 1 <0> -0.5978 5 C4 1.2474 -0.6653 -0.0012 C.ar 1 <0> 0.4421 6 C5 0.0235 -0.0041 0.0272 C.ar 1 <0> -0.2193 7 N2 1.2796 -2.0549 -0.0110 N.2 1 <0> -1.0743 8 S1 2.7322 -2.8493 -0.0448 S.o2 1 <0> 2.6314 9 O1 3.3282 -2.5527 -1.3001 O.2 1 <0> -1.0206 10 O2 3.3772 -2.5690 1.1900 O.2 1 <0> -1.0236 11 C6 2.3816 -4.5761 -0.0492 C.ar 1 <0> -0.6473 12 C7 2.2623 -5.2588 1.1479 C.ar 1 <0> 0.0074 13 C8 1.9877 -6.6117 1.1487 C.ar 1 <0> -0.1845 14 C9 1.8306 -7.2882 -0.0562 C.ar 1 <0> 0.2033 15 C10 1.9509 -6.5980 -1.2576 C.ar 1 <0> -0.1590 16 C11 2.2208 -5.2442 -1.2497 C.ar 1 <0> 0.0064 17 N3 1.5539 -8.6533 -0.0598 N.pl3 1 <0> -0.4883 18 N4 1.4085 -9.2791 -1.1784 N.2 1 <0> -0.1601 19 C12 1.2445 -10.6018 -1.1857 C.2 1 <0> 0.0463 20 C13 1.1056 -11.2971 0.0391 C.2 1 <0> -0.0955 21 C14 0.9383 -12.6387 0.0647 C.2 1 <0> -0.1758 22 C15 0.8984 -13.3751 -1.1393 C.2 1 <0> 0.3917 23 O3 0.7469 -14.5868 -1.1167 O.2 1 <0> -0.4336 24 C16 1.0403 -12.6697 -2.4180 C.2 1 <0> -0.2102 25 C17 1.2054 -11.2919 -2.4113 C.2 1 <0> -0.0212 26 C18 1.0032 -13.4096 -3.6854 C.2 1 <0> 0.5255 27 O4 1.1225 -12.8119 -4.7468 O.co2 1 <0> -0.6914 28 O5 0.8529 -14.6243 -3.6807 O.co2 1 <0> -0.6673 29 H1 -0.9285 1.9191 0.0631 H 1 <0> 0.1111 30 H2 1.2391 3.1367 0.0236 H 1 <0> 0.1081 31 H3 3.3400 1.8603 -0.0261 H 1 <0> 0.1303 32 H4 -0.9004 -0.5631 0.0417 H 1 <0> 0.1188 33 H5 2.3845 -4.7327 2.0832 H 1 <0> 0.1416 34 H6 1.8954 -7.1442 2.0838 H 1 <0> 0.1294 35 H7 1.8295 -7.1197 -2.1955 H 1 <0> 0.1444 36 H8 2.3104 -4.7066 -2.1822 H 1 <0> 0.1427 37 H9 1.4706 -9.1335 0.7789 H 1 <0> 0.3872 38 H10 1.1341 -10.7474 0.9683 H 1 <0> 0.1168 39 H11 0.8350 -13.1495 1.0107 H 1 <0> 0.1351 40 H12 1.3074 -10.7528 -3.3415 H 1 <0> 0.1457 @BOND 1 1 6 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 4 ar 7 3 31 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 6 32 1 12 7 8 1 13 8 9 2 14 8 10 2 15 8 11 1 16 11 16 ar 17 11 12 ar 18 12 13 ar 19 12 33 1 20 13 14 ar 21 13 34 1 22 14 15 ar 23 14 17 1 24 15 16 ar 25 15 35 1 26 16 36 1 27 17 18 1 28 17 37 1 29 18 19 2 30 19 25 1 31 19 20 1 32 20 21 2 33 20 38 1 34 21 22 1 35 21 39 1 36 22 23 2 37 22 24 1 38 24 25 2 39 24 26 1 40 25 40 1 41 26 27 2 42 26 28 1 @MOLECULE ZINC13540266 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 6.3497 0.2430 1.3683 C.ar 1 <0> -0.0551 2 C2 7.6247 0.2263 0.8178 C.ar 1 <0> -0.2963 3 C3 8.0758 -0.9180 0.1916 C.ar 1 <0> 0.1426 4 N1 7.3121 -1.9913 0.1108 N.ar 1 <0> -0.6027 5 C4 6.0914 -2.0149 0.6229 C.ar 1 <0> 0.4427 6 C5 5.5726 -0.8966 1.2681 C.ar 1 <0> -0.2104 7 N2 5.3213 -3.1670 0.5150 N.2 1 <0> -1.0444 8 S1 5.9316 -4.5021 -0.2514 S.o2 1 <0> 2.6241 9 O1 6.0892 -4.1489 -1.6188 O.2 1 <0> -1.0257 10 O2 7.0125 -4.9686 0.5444 O.2 1 <0> -1.0238 11 C6 4.6886 -5.7496 -0.1937 C.ar 1 <0> -0.5919 12 C7 4.6444 -6.6286 0.8743 C.ar 1 <0> -0.0083 13 C8 3.6744 -7.6076 0.9263 C.ar 1 <0> -0.1413 14 C9 2.7347 -7.7106 -0.1029 C.ar 1 <0> 0.0292 15 C10 2.7856 -6.8195 -1.1781 C.ar 1 <0> -0.0931 16 C11 3.7579 -5.8420 -1.2137 C.ar 1 <0> -0.0211 17 N3 1.7705 -8.6789 -0.0583 N.2 1 <0> -0.1754 18 N4 1.5161 -9.2852 1.0515 N.2 1 <0> -0.1396 19 C12 1.6588 -8.6251 2.2385 C.ar 1 <0> -0.0594 20 C13 1.7436 -9.3475 3.4363 C.ar 1 <0> -0.0523 21 C14 1.8874 -8.6877 4.6355 C.ar 1 <0> -0.1791 22 C15 1.9502 -7.3001 4.6685 C.ar 1 <0> 0.1746 23 C16 1.8663 -6.5645 3.4746 C.ar 1 <0> -0.1588 24 C17 1.7258 -7.2332 2.2582 C.ar 1 <0> -0.0505 25 C18 1.9320 -5.0942 3.5063 C.2 1 <0> 0.5155 26 O3 1.9531 -4.4602 2.4603 O.co2 1 <0> -0.6584 27 O4 1.9656 -4.5065 4.5787 O.co2 1 <0> -0.6739 28 O5 2.0918 -6.6563 5.8523 O.3 1 <0> -0.4713 29 H1 5.9753 1.1245 1.8673 H 1 <0> 0.1098 30 H2 8.2566 1.1000 0.8788 H 1 <0> 0.1044 31 H3 9.0665 -0.9352 -0.2381 H 1 <0> 0.1262 32 H4 4.5765 -0.9183 1.6850 H 1 <0> 0.1245 33 H5 5.3715 -6.5480 1.6688 H 1 <0> 0.1364 34 H6 3.6413 -8.2931 1.7602 H 1 <0> 0.1300 35 H7 2.0628 -6.8934 -1.9772 H 1 <0> 0.1367 36 H8 3.7956 -5.1496 -2.0416 H 1 <0> 0.1428 37 H9 1.6955 -10.4262 3.4184 H 1 <0> 0.1313 38 H10 1.9513 -9.2509 5.5548 H 1 <0> 0.1300 39 H11 1.6648 -6.6743 1.3361 H 1 <0> 0.1421 40 H12 3.0115 -6.5072 6.1113 H 1 <0> 0.3897 @BOND 1 1 6 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 4 ar 7 3 31 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 6 32 1 12 7 8 1 13 8 9 2 14 8 10 2 15 8 11 1 16 11 16 ar 17 11 12 ar 18 12 13 ar 19 12 33 1 20 13 14 ar 21 13 34 1 22 14 15 ar 23 14 17 1 24 15 16 ar 25 15 35 1 26 16 36 1 27 17 18 2 28 18 19 1 29 19 24 ar 30 19 20 ar 31 20 21 ar 32 20 37 1 33 21 22 ar 34 21 38 1 35 22 23 ar 36 22 28 1 37 23 24 ar 38 23 25 1 39 24 39 1 40 25 26 2 41 25 27 1 42 28 40 1 @MOLECULE ZINC13540266 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0065 1.3546 0.0365 C.2 1 <0> -0.0128 2 C2 1.2189 2.0656 0.0173 C.2 1 <0> -0.2121 3 C3 2.3965 1.4071 -0.0106 C.2 1 <0> 0.1323 4 N1 2.4331 0.0448 -0.0207 N.pl3 1 <0> -0.6248 5 C4 1.2660 -0.6803 -0.0020 C.2 1 <0> 0.5180 6 C5 0.0235 -0.0040 0.0273 C.2 1 <0> -0.1600 7 N2 1.3037 -1.9967 -0.0122 N.2 1 <0> -1.0076 8 S1 2.7606 -2.7831 -0.0477 S.o2 1 <0> 2.6203 9 O1 3.3540 -2.4823 -1.3033 O.2 1 <0> -0.9910 10 O2 3.4050 -2.5001 1.1868 O.2 1 <0> -0.9940 11 C6 2.4195 -4.5117 -0.0531 C.ar 1 <0> -0.6674 12 C7 2.3049 -5.1959 1.1436 C.ar 1 <0> 0.0178 13 C8 2.0377 -6.5503 1.1437 C.ar 1 <0> -0.1882 14 C9 1.8834 -7.2268 -0.0616 C.ar 1 <0> 0.2396 15 C10 1.9990 -6.5352 -1.2626 C.ar 1 <0> -0.1616 16 C11 2.2615 -5.1798 -1.2540 C.ar 1 <0> 0.0156 17 N3 1.6142 -8.5935 -0.0659 N.pl3 1 <0> -0.4985 18 N4 1.4714 -9.2192 -1.1849 N.2 1 <0> -0.1877 19 C12 1.3146 -10.5428 -1.1930 C.2 1 <0> 0.0844 20 C13 1.1805 -11.2397 0.0314 C.2 1 <0> -0.1107 21 C14 1.0205 -12.5823 0.0562 C.2 1 <0> -0.1564 22 C15 0.9838 -13.3180 -1.1482 C.2 1 <0> 0.3860 23 O3 0.8390 -14.5305 -1.1264 O.2 1 <0> -0.4159 24 C16 1.1209 -12.6109 -2.4265 C.2 1 <0> -0.1903 25 C17 1.2784 -11.2323 -2.4190 C.2 1 <0> -0.0391 26 C18 1.0869 -13.3502 -3.6945 C.2 1 <0> 0.5226 27 O4 1.2021 -12.7510 -4.7555 O.co2 1 <0> -0.6872 28 O5 0.9432 -14.5656 -3.6905 O.co2 1 <0> -0.6612 29 H1 -0.9336 1.8854 0.0629 H 1 <0> 0.1491 30 H2 1.2079 3.1455 0.0245 H 1 <0> 0.1544 31 H3 3.3205 1.9660 -0.0255 H 1 <0> 0.1745 32 H4 -0.9013 -0.5616 0.0418 H 1 <0> 0.1652 33 H5 2.4249 -4.6699 2.0792 H 1 <0> 0.1437 34 H6 1.9490 -7.0840 2.0785 H 1 <0> 0.1370 35 H7 1.8798 -7.0569 -2.2007 H 1 <0> 0.1518 36 H8 2.3474 -4.6412 -2.1861 H 1 <0> 0.1448 37 H9 1.5342 -9.0746 0.7725 H 1 <0> 0.3891 38 H10 1.2066 -10.6905 0.9610 H 1 <0> 0.1190 39 H11 0.9208 -13.0942 1.0019 H 1 <0> 0.1398 40 H12 1.3768 -10.6919 -3.3489 H 1 <0> 0.1482 41 H13 3.2869 -0.4151 -0.0415 H 1 <0> 0.4132 @BOND 1 1 6 2 2 1 2 1 3 1 29 1 4 2 3 2 5 2 30 1 6 3 4 1 7 3 31 1 8 4 5 1 9 4 41 1 10 5 6 1 11 5 7 2 12 6 32 1 13 7 8 1 14 8 9 2 15 8 10 2 16 8 11 1 17 11 16 ar 18 11 12 ar 19 12 13 ar 20 12 33 1 21 13 14 ar 22 13 34 1 23 14 15 ar 24 14 17 1 25 15 16 ar 26 15 35 1 27 16 36 1 28 17 18 1 29 17 37 1 30 18 19 2 31 19 25 1 32 19 20 1 33 20 21 2 34 20 38 1 35 21 22 1 36 21 39 1 37 22 23 2 38 22 24 1 39 24 25 2 40 24 26 1 41 25 40 1 42 26 27 2 43 26 28 1 @MOLECULE ZINC13540266 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.9582 -0.7763 -2.9226 C.ar 1 <0> -0.0343 2 C2 6.1254 -0.2529 -2.3816 C.ar 1 <0> -0.1419 3 C3 6.8306 -0.9915 -1.4530 C.ar 1 <0> 0.1451 4 N1 6.4097 -2.1840 -1.0757 N.ar 1 <0> -0.5188 5 C4 5.3024 -2.7172 -1.5681 C.ar 1 <0> 0.3743 6 C5 4.5421 -2.0283 -2.5079 C.ar 1 <0> -0.1838 7 N2 4.8958 -3.9764 -1.1423 N.pl3 1 <0> -1.0325 8 S1 5.7953 -4.8027 -0.0240 S.o2 1 <0> 2.6997 9 O1 5.1148 -6.0259 0.2208 O.2 1 <0> -0.9653 10 O2 7.1428 -4.7572 -0.4728 O.2 1 <0> -0.9343 11 C6 5.7332 -3.8826 1.4773 C.ar 1 <0> -0.6544 12 C7 6.6830 -2.9076 1.7271 C.ar 1 <0> 0.0245 13 C8 6.6408 -2.1834 2.9000 C.ar 1 <0> -0.1526 14 C9 5.6356 -2.4361 3.8373 C.ar 1 <0> 0.0671 15 C10 4.6798 -3.4221 3.5781 C.ar 1 <0> -0.1041 16 C11 4.7315 -4.1345 2.3983 C.ar 1 <0> -0.0130 17 N3 5.5876 -1.7224 5.0025 N.2 1 <0> -0.1925 18 N4 6.2656 -0.6312 5.1188 N.2 1 <0> -0.1141 19 C12 6.4663 0.1674 4.0293 C.ar 1 <0> -0.0677 20 C13 7.4733 1.1417 4.0505 C.ar 1 <0> -0.0411 21 C14 7.6802 1.9493 2.9556 C.ar 1 <0> -0.1784 22 C15 6.8928 1.8051 1.8200 C.ar 1 <0> 0.1822 23 C16 5.8801 0.8321 1.7862 C.ar 1 <0> -0.1657 24 C17 5.6735 0.0096 2.8940 C.ar 1 <0> -0.0476 25 C18 5.0439 0.6772 0.5846 C.2 1 <0> 0.5259 26 O3 4.2329 -0.2363 0.5173 O.co2 1 <0> -0.6745 27 O4 5.1599 1.4619 -0.3467 O.co2 1 <0> -0.6599 28 O5 7.1014 2.6033 0.7451 O.3 1 <0> -0.4671 29 H1 4.3861 -0.2163 -3.6475 H 1 <0> 0.1277 30 H2 6.4777 0.7220 -2.6846 H 1 <0> 0.1303 31 H3 7.7389 -0.5884 -1.0300 H 1 <0> 0.1445 32 H4 3.6392 -2.4654 -2.9081 H 1 <0> 0.1257 33 H5 7.4595 -2.7137 1.0020 H 1 <0> 0.1524 34 H6 7.3829 -1.4231 3.0938 H 1 <0> 0.1343 35 H7 3.9003 -3.6231 4.2982 H 1 <0> 0.1413 36 H8 3.9907 -4.8935 2.1945 H 1 <0> 0.1432 37 H9 8.0892 1.2596 4.9298 H 1 <0> 0.1354 38 H10 8.4576 2.6986 2.9793 H 1 <0> 0.1341 39 H11 4.8994 -0.7433 2.8735 H 1 <0> 0.1380 40 H12 7.7371 2.2481 0.1089 H 1 <0> 0.3883 41 H13 4.0853 -4.3711 -1.5003 H 1 <0> 0.4300 @BOND 1 1 6 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 4 ar 7 3 31 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 6 32 1 12 7 8 1 13 7 41 1 14 8 9 2 15 8 10 2 16 8 11 1 17 11 16 ar 18 11 12 ar 19 12 13 ar 20 12 33 1 21 13 14 ar 22 13 34 1 23 14 15 ar 24 14 17 1 25 15 16 ar 26 15 35 1 27 16 36 1 28 17 18 2 29 18 19 1 30 19 24 ar 31 19 20 ar 32 20 21 ar 33 20 37 1 34 21 22 ar 35 21 38 1 36 22 23 ar 37 22 28 1 38 23 24 ar 39 23 25 1 40 24 39 1 41 25 26 2 42 25 27 1 43 28 40 1 @MOLECULE ZINC13545097 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3258 1.5814 -0.5390 C.3 1 <0> -0.1510 2 C2 -0.3374 0.0963 -0.1713 C.3 1 <0> 0.0560 3 O1 -1.3860 -0.5628 -0.8841 O.3 1 <0> -0.3213 4 C3 -1.5344 -1.8973 -0.6695 C.ar 1 <0> 0.1043 5 C4 -0.6910 -2.5555 0.2135 C.ar 1 <0> -0.2054 6 C5 -0.8408 -3.9108 0.4316 C.ar 1 <0> -0.1139 7 C6 -1.8363 -4.6148 -0.2328 C.ar 1 <0> 0.1420 8 C7 -2.6805 -3.9551 -1.1163 C.ar 1 <0> -0.0386 9 C8 -2.5328 -2.5988 -1.3294 C.ar 1 <0> -0.1435 10 N1 -1.9886 -5.9894 -0.0125 N.pl3 1 <0> -0.6590 11 C9 -3.2471 -6.5334 0.0947 C.2 1 <0> 0.5506 12 N2 -3.3941 -7.8351 0.1873 N.2 1 <0> -0.6298 13 C10 -4.6485 -8.3774 0.2942 C.ar 1 <0> 0.1343 14 C11 -5.5830 -7.8134 1.1643 C.ar 1 <0> -0.0562 15 C12 -6.8443 -8.3623 1.2688 C.ar 1 <0> -0.1509 16 C13 -7.1846 -9.4736 0.5103 C.ar 1 <0> 0.0887 17 C14 -6.2585 -10.0378 -0.3557 C.ar 1 <0> -0.2103 18 C15 -4.9970 -9.4916 -0.4711 C.ar 1 <0> -0.1031 19 O2 -8.4291 -10.0115 0.6164 O.3 1 <0> -0.3250 20 C16 -8.7129 -11.1546 -0.1928 C.3 1 <0> 0.0574 21 C17 -10.1498 -11.6150 0.0609 C.3 1 <0> -0.1500 22 S1 -4.6623 -5.4838 0.1080 S.3 1 <0> -0.8862 23 H1 0.4740 2.0841 0.0047 H 1 <0> 0.0733 24 H2 -0.1599 1.6890 -1.6110 H 1 <0> 0.0638 25 H3 -1.2833 2.0291 -0.2728 H 1 <0> 0.0646 26 H4 0.6201 -0.3514 -0.4375 H 1 <0> 0.0569 27 H5 -0.5033 -0.0113 0.9006 H 1 <0> 0.0577 28 H6 0.0833 -2.0078 0.7302 H 1 <0> 0.1196 29 H7 -0.1836 -4.4232 1.1186 H 1 <0> 0.1173 30 H8 -3.4550 -4.5020 -1.6335 H 1 <0> 0.1517 31 H9 -3.1921 -2.0847 -2.0131 H 1 <0> 0.1241 32 H10 -1.2063 -6.5578 0.0645 H 1 <0> 0.3965 33 H11 -5.3189 -6.9488 1.7552 H 1 <0> 0.1419 34 H12 -7.5678 -7.9268 1.9420 H 1 <0> 0.1137 35 H13 -6.5273 -10.9030 -0.9435 H 1 <0> 0.1121 36 H14 -4.2786 -9.9282 -1.1491 H 1 <0> 0.1105 37 H15 -8.5954 -10.8935 -1.2445 H 1 <0> 0.0552 38 H16 -8.0233 -11.9597 0.0610 H 1 <0> 0.0547 39 H17 -10.3662 -12.4870 -0.5563 H 1 <0> 0.0715 40 H18 -10.2673 -11.8762 1.1127 H 1 <0> 0.0626 41 H19 -10.8394 -10.8100 -0.1928 H 1 <0> 0.0633 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 28 1 13 6 7 ar 14 6 29 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 30 1 19 9 31 1 20 10 11 1 21 10 32 1 22 11 12 2 23 11 22 1 24 12 13 1 25 13 18 ar 26 13 14 ar 27 14 15 ar 28 14 33 1 29 15 16 ar 30 15 34 1 31 16 17 ar 32 16 19 1 33 17 18 ar 34 17 35 1 35 18 36 1 36 19 20 1 37 20 21 1 38 20 37 1 39 20 38 1 40 21 39 1 41 21 40 1 42 21 41 1 @MOLECULE ZINC13545097 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4754 1.6284 0.8589 C.3 1 <0> -0.1508 2 C2 -0.5512 0.1225 1.1187 C.3 1 <0> 0.0559 3 O1 -1.3363 -0.4980 0.0986 O.3 1 <0> -0.3211 4 C3 -1.5038 -1.8449 0.1819 C.ar 1 <0> 0.1042 5 C4 -0.9284 -2.5516 1.2278 C.ar 1 <0> -0.2041 6 C5 -1.0977 -3.9195 1.3128 C.ar 1 <0> -0.1141 7 C6 -1.8444 -4.5874 0.3514 C.ar 1 <0> 0.1405 8 C7 -2.4205 -3.8792 -0.6950 C.ar 1 <0> -0.0372 9 C8 -2.2546 -2.5106 -0.7758 C.ar 1 <0> -0.1434 10 N1 -2.0161 -5.9747 0.4367 N.pl3 1 <0> -0.6984 11 C9 -3.2540 -6.5295 0.2108 C.2 1 <0> 0.5628 12 N2 -3.3941 -7.8351 0.1873 N.2 1 <0> -0.6076 13 C10 -2.2916 -8.6445 0.2802 C.ar 1 <0> 0.1297 14 C11 -1.2380 -8.4987 -0.6237 C.ar 1 <0> -0.1512 15 C12 -0.1305 -9.3154 -0.5265 C.ar 1 <0> -0.1233 16 C13 -0.0629 -10.2808 0.4681 C.ar 1 <0> 0.0738 17 C14 -1.1083 -10.4295 1.3686 C.ar 1 <0> -0.1806 18 C15 -2.2168 -9.6131 1.2827 C.ar 1 <0> -0.1136 19 O2 1.0308 -11.0838 0.5603 O.3 1 <0> -0.3233 20 C16 1.0352 -12.0563 1.6073 C.3 1 <0> 0.0563 21 C17 2.3365 -12.8591 1.5523 C.3 1 <0> -0.1504 22 S1 -4.6522 -5.4887 -0.0469 S.3 1 <0> -0.8121 23 H1 0.1234 2.1016 1.6371 H 1 <0> 0.0731 24 H2 -0.0150 1.8067 -0.1128 H 1 <0> 0.0638 25 H3 -1.4807 2.0496 0.8674 H 1 <0> 0.0646 26 H4 0.4541 -0.2987 1.1102 H 1 <0> 0.0568 27 H5 -1.0117 -0.0558 2.0905 H 1 <0> 0.0577 28 H6 -0.3477 -2.0319 1.9755 H 1 <0> 0.1190 29 H7 -0.6490 -4.4696 2.1267 H 1 <0> 0.1149 30 H8 -3.0014 -4.3980 -1.4432 H 1 <0> 0.1461 31 H9 -2.7063 -1.9591 -1.5871 H 1 <0> 0.1248 32 H10 -1.2619 -6.5443 0.6551 H 1 <0> 0.3913 33 H11 -1.2899 -7.7479 -1.3983 H 1 <0> 0.1208 34 H12 0.6850 -9.2035 -1.2257 H 1 <0> 0.1205 35 H13 -1.0518 -11.1826 2.1407 H 1 <0> 0.1188 36 H14 -3.0277 -9.7260 1.9871 H 1 <0> 0.1204 37 H15 0.9594 -11.5529 2.5711 H 1 <0> 0.0567 38 H16 0.1873 -12.7296 1.4814 H 1 <0> 0.0571 39 H17 2.3399 -13.6009 2.3509 H 1 <0> 0.0738 40 H18 2.4123 -13.3625 0.5885 H 1 <0> 0.0639 41 H19 3.1844 -12.1858 1.6782 H 1 <0> 0.0638 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 28 1 13 6 7 ar 14 6 29 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 30 1 19 9 31 1 20 10 11 1 21 10 32 1 22 11 12 2 23 11 22 1 24 12 13 1 25 13 18 ar 26 13 14 ar 27 14 15 ar 28 14 33 1 29 15 16 ar 30 15 34 1 31 16 17 ar 32 16 19 1 33 17 18 ar 34 17 35 1 35 18 36 1 36 19 20 1 37 20 21 1 38 20 37 1 39 20 38 1 40 21 39 1 41 21 40 1 42 21 41 1 @MOLECULE ZINC13545097 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.9276 -0.8665 -4.3775 C.3 1 <0> -0.1533 2 C2 -3.9412 -2.0348 -4.3218 C.3 1 <0> 0.0532 3 O1 -3.2905 -2.0486 -3.0497 O.3 1 <0> -0.3148 4 C3 -2.3760 -3.0316 -2.8347 C.ar 1 <0> 0.1277 5 C4 -2.1078 -3.9589 -3.8309 C.ar 1 <0> -0.1864 6 C5 -1.1792 -4.9576 -3.6134 C.ar 1 <0> -0.0609 7 C6 -0.5135 -5.0330 -2.3972 C.ar 1 <0> 0.1124 8 C7 -0.7820 -4.1042 -1.4006 C.ar 1 <0> -0.0922 9 C8 -1.7074 -3.1033 -1.6214 C.ar 1 <0> -0.1345 10 N1 0.4284 -6.0461 -2.1756 N.pl3 1 <0> -0.6465 11 C9 1.1850 -6.5157 -3.2141 C.cat 1 <0> 0.5211 12 N2 1.6566 -7.7996 -3.1910 N.pl3 1 <0> -0.6285 13 C10 2.3031 -8.3287 -4.3154 C.ar 1 <0> 0.0855 14 C11 3.4167 -9.1429 -4.1574 C.ar 1 <0> -0.0818 15 C12 4.0536 -9.6640 -5.2663 C.ar 1 <0> -0.1459 16 C13 3.5811 -9.3743 -6.5379 C.ar 1 <0> 0.1386 17 C14 2.4687 -8.5610 -6.6966 C.ar 1 <0> -0.1980 18 C15 1.8273 -8.0438 -5.5884 C.ar 1 <0> -0.0343 19 O2 4.2091 -9.8875 -7.6294 O.3 1 <0> -0.3148 20 C16 3.6687 -9.5480 -8.9081 C.3 1 <0> 0.0529 21 C17 4.5014 -10.2124 -10.0063 C.3 1 <0> -0.1533 22 S1 1.5309 -5.5275 -4.5023 S.3 1 <0> -0.5200 23 H1 -5.6722 -0.9818 -3.5898 H 1 <0> 0.0664 24 H2 -4.3895 0.0705 -4.2344 H 1 <0> 0.0671 25 H3 -5.4240 -0.8560 -5.3478 H 1 <0> 0.0793 26 H4 -4.4794 -2.9718 -4.4649 H 1 <0> 0.0625 27 H5 -3.1967 -1.9195 -5.1095 H 1 <0> 0.0642 28 H6 -2.6258 -3.9001 -4.7768 H 1 <0> 0.1334 29 H7 -0.9711 -5.6799 -4.3888 H 1 <0> 0.1318 30 H8 -0.2648 -4.1625 -0.4543 H 1 <0> 0.1330 31 H9 -1.9134 -2.3783 -0.8479 H 1 <0> 0.1373 32 H10 0.5441 -6.4146 -1.2858 H 1 <0> 0.4075 33 H11 3.7849 -9.3682 -3.1674 H 1 <0> 0.1315 34 H12 4.9200 -10.2970 -5.1435 H 1 <0> 0.1367 35 H13 2.1014 -8.3359 -7.6870 H 1 <0> 0.1337 36 H14 0.9586 -7.4142 -5.7119 H 1 <0> 0.1429 37 H15 2.6383 -9.8978 -8.9715 H 1 <0> 0.0633 38 H16 3.6937 -8.4660 -9.0375 H 1 <0> 0.0648 39 H17 4.0892 -9.9535 -10.9816 H 1 <0> 0.0795 40 H18 5.5318 -9.8627 -9.9428 H 1 <0> 0.0670 41 H19 4.4764 -11.2944 -9.8769 H 1 <0> 0.0664 42 H20 1.5432 -8.3437 -2.3960 H 1 <0> 0.4058 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 28 1 13 6 7 ar 14 6 29 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 30 1 19 9 31 1 20 10 11 1 21 10 32 1 22 11 12 2 23 11 22 1 24 12 13 1 25 12 42 1 26 13 18 ar 27 13 14 ar 28 14 15 ar 29 14 33 1 30 15 16 ar 31 15 34 1 32 16 17 ar 33 16 19 1 34 17 18 ar 35 17 35 1 36 18 36 1 37 19 20 1 38 20 21 1 39 20 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 21 41 1 @MOLECULE ZINC13545097 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6410 1.3302 -0.2917 C.3 1 <0> -0.1536 2 C2 -0.0583 -0.0795 -0.1725 C.3 1 <0> 0.0537 3 O1 -0.3318 -0.8107 -1.3694 O.3 1 <0> -0.3144 4 C3 0.1214 -2.0914 -1.4276 C.ar 1 <0> 0.1249 5 C4 0.8096 -2.6328 -0.3517 C.ar 1 <0> -0.1880 6 C5 1.2702 -3.9333 -0.4101 C.ar 1 <0> -0.0944 7 C6 1.0439 -4.6993 -1.5459 C.ar 1 <0> 0.1181 8 C7 0.3545 -4.1569 -2.6222 C.ar 1 <0> -0.0717 9 C8 -0.1097 -2.8578 -2.5605 C.ar 1 <0> -0.1258 10 N1 1.5112 -6.0186 -1.6060 N.pl3 1 <0> -0.6531 11 C9 1.8760 -6.5609 -2.8078 C.cat 1 <0> 0.5347 12 N2 1.6700 -7.8918 -3.0483 N.pl3 1 <0> -0.6209 13 C10 0.9901 -8.6765 -2.1079 C.ar 1 <0> 0.0724 14 C11 -0.0740 -8.1402 -1.3951 C.ar 1 <0> -0.1027 15 C12 -0.7438 -8.9144 -0.4682 C.ar 1 <0> -0.1256 16 C13 -0.3537 -10.2274 -0.2492 C.ar 1 <0> 0.1310 17 C14 0.7093 -10.7638 -0.9609 C.ar 1 <0> -0.1846 18 C15 1.3763 -9.9927 -1.8922 C.ar 1 <0> -0.0858 19 O2 -1.0134 -10.9890 0.6640 O.3 1 <0> -0.3123 20 C16 -0.5584 -12.3323 0.8384 C.3 1 <0> 0.0525 21 C17 -1.4155 -13.0275 1.8982 C.3 1 <0> -0.1541 22 S1 2.5684 -5.6041 -3.9742 S.3 1 <0> -0.5182 23 H1 -0.1868 1.8405 -1.1410 H 1 <0> 0.0673 24 H2 -1.7190 1.2664 -0.4402 H 1 <0> 0.0667 25 H3 -0.4324 1.8879 0.6213 H 1 <0> 0.0788 26 H4 1.0196 -0.0157 -0.0240 H 1 <0> 0.0629 27 H5 -0.5126 -0.5898 0.6768 H 1 <0> 0.0621 28 H6 0.9856 -2.0369 0.5317 H 1 <0> 0.1334 29 H7 1.8066 -4.3545 0.4274 H 1 <0> 0.1284 30 H8 0.1784 -4.7520 -3.5061 H 1 <0> 0.1347 31 H9 -0.6494 -2.4371 -3.3960 H 1 <0> 0.1372 32 H10 1.5762 -6.5475 -0.7955 H 1 <0> 0.4110 33 H11 -0.3776 -7.1178 -1.5652 H 1 <0> 0.1399 34 H12 -1.5712 -8.4973 0.0865 H 1 <0> 0.1408 35 H13 1.0124 -11.7862 -0.7899 H 1 <0> 0.1377 36 H14 2.2011 -10.4118 -2.4495 H 1 <0> 0.1354 37 H15 -0.6419 -12.8697 -0.1062 H 1 <0> 0.0645 38 H16 0.4827 -12.3243 1.1611 H 1 <0> 0.0642 39 H17 -1.0684 -14.0522 2.0312 H 1 <0> 0.0809 40 H18 -1.3320 -12.4901 2.8428 H 1 <0> 0.0677 41 H19 -2.4566 -13.0355 1.5755 H 1 <0> 0.0679 42 H20 1.9948 -8.2921 -3.8699 H 1 <0> 0.4363 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 28 1 13 6 7 ar 14 6 29 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 30 1 19 9 31 1 20 10 11 1 21 10 32 1 22 11 12 2 23 11 22 1 24 12 13 1 25 12 42 1 26 13 18 ar 27 13 14 ar 28 14 15 ar 29 14 33 1 30 15 16 ar 31 15 34 1 32 16 17 ar 33 16 19 1 34 17 18 ar 35 17 35 1 36 18 36 1 37 19 20 1 38 20 21 1 39 20 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 21 41 1 @MOLECULE ZINC13863965 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.3891 -0.0183 C.ar 1 <0> -0.0270 2 C2 1.1661 2.0935 -0.0243 C.ar 1 <0> -0.1718 3 C3 2.3819 1.4147 -0.0270 C.ar 1 <0> 0.1949 4 C4 2.4047 0.0224 -0.0237 C.ar 1 <0> -0.1444 5 C5 1.2245 -0.6866 -0.0172 C.ar 1 <0> -0.0539 6 C6 0.0032 -0.0079 -0.0144 C.ar 1 <0> -0.1576 7 C7 -1.2644 -0.7660 -0.0075 C.2 1 <0> 0.5533 8 O1 -2.3265 -0.1745 -0.0051 O.2 1 <0> -0.5449 9 N1 -1.2436 -2.1136 -0.0038 N.am 1 <0> -0.7237 10 C8 -2.5009 -2.8656 0.0031 C.3 1 <0> 0.1412 11 C9 -2.1982 -4.3653 0.0062 C.3 1 <0> -0.1970 12 C10 -3.4915 -5.1388 0.0133 C.2 1 <0> 0.4964 13 O2 -4.5566 -4.5456 0.0157 O.co2 1 <0> -0.6939 14 O3 -3.4727 -6.3579 0.0166 O.co2 1 <0> -0.7025 15 N2 3.5752 2.1284 -0.0336 N.pl3 1 <0> -0.4917 16 N3 4.7022 1.5007 -0.0361 N.2 1 <0> -0.1699 17 C11 5.8428 2.1802 -0.1444 C.2 1 <0> 0.0590 18 C12 5.8192 3.5956 -0.1302 C.2 1 <0> -0.1005 19 C13 6.9599 4.3133 -0.2381 C.2 1 <0> -0.1695 20 C14 8.2045 3.6586 -0.3679 C.2 1 <0> 0.3896 21 O4 9.2351 4.3066 -0.4650 O.2 1 <0> -0.4277 22 C15 8.2468 2.1918 -0.3843 C.2 1 <0> -0.2036 23 C16 7.0601 1.4835 -0.2659 C.2 1 <0> -0.0275 24 C17 9.5266 1.4847 -0.5185 C.2 1 <0> 0.5243 25 O5 9.5512 0.2611 -0.5311 O.co2 1 <0> -0.6897 26 O6 10.5687 2.1188 -0.6176 O.co2 1 <0> -0.6655 27 H1 -0.9597 1.9161 -0.0120 H 1 <0> 0.1417 28 H2 1.1510 3.1734 -0.0273 H 1 <0> 0.1313 29 H3 3.3490 -0.5017 -0.0265 H 1 <0> 0.1463 30 H4 1.2427 -1.7664 -0.0149 H 1 <0> 0.1336 31 H5 -0.3962 -2.5856 -0.0057 H 1 <0> 0.3951 32 H6 -3.0731 -2.6086 0.8946 H 1 <0> 0.0693 33 H7 -3.0798 -2.6136 -0.8854 H 1 <0> 0.0693 34 H8 -1.6260 -4.6223 -0.8853 H 1 <0> 0.0645 35 H9 -1.6192 -4.6173 0.8947 H 1 <0> 0.0644 36 H10 3.5603 3.0983 -0.0363 H 1 <0> 0.3875 37 H11 4.8749 4.1104 -0.0320 H 1 <0> 0.1175 38 H12 6.9191 5.3925 -0.2254 H 1 <0> 0.1364 39 H13 7.0694 0.4035 -0.2710 H 1 <0> 0.1465 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 31 1 17 10 11 1 18 10 32 1 19 10 33 1 20 11 12 1 21 11 34 1 22 11 35 1 23 12 13 2 24 12 14 1 25 15 16 1 26 15 36 1 27 16 17 2 28 17 23 1 29 17 18 1 30 18 19 2 31 18 37 1 32 19 20 1 33 19 38 1 34 20 21 2 35 20 22 1 36 22 23 2 37 22 24 1 38 23 39 1 39 24 25 2 40 24 26 1 @MOLECULE ZINC14879972 82 85 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7946 -0.6657 -0.8172 C.3 1 <0> -0.1812 2 C2 -0.8130 -2.1860 -0.9883 C.3 1 <0> 0.0555 3 C3 -0.2192 -2.8466 0.2575 C.3 1 <0> -0.1803 4 C4 -2.2550 -2.6604 -1.1789 C.3 1 <0> -0.1770 5 N1 -0.0161 -2.5560 -2.1656 N.4 1 <0> -0.4901 6 C5 1.3684 -2.1005 -1.9826 C.3 1 <0> -0.0366 7 C6 2.1859 -2.4800 -3.1904 C.2 1 <0> 0.4980 8 O1 1.6662 -3.0717 -4.1129 O.2 1 <0> -0.5094 9 N2 3.4945 -2.1620 -3.2455 N.am 1 <0> -0.6316 10 C7 4.2805 -2.6121 -4.3146 C.ar 1 <0> 0.0882 11 C8 3.8611 -3.6911 -5.0768 C.ar 1 <0> -0.0963 12 C9 4.6320 -4.1388 -6.1436 C.ar 1 <0> 0.1747 13 C10 5.8282 -3.5114 -6.4492 C.ar 1 <0> -0.0306 14 C11 6.2637 -2.4315 -5.6781 C.ar 1 <0> -0.1545 15 C12 5.4805 -1.9717 -4.6148 C.ar 1 <0> 0.1421 16 O2 5.8906 -0.9090 -3.8748 O.3 1 <0> -0.4716 17 C13 7.5601 -1.7920 -5.9811 C.2 1 <0> 0.4321 18 O3 7.8517 -0.7179 -5.4867 O.2 1 <0> -0.4114 19 C14 8.4649 -2.4548 -6.8626 C.2 1 <0> -0.2374 20 C15 9.5553 -1.8003 -7.2721 C.2 1 <0> 0.1733 21 C16 10.5960 -2.3859 -8.1880 C.3 1 <0> 0.0978 22 C17 10.4286 -3.9052 -8.2325 C.3 1 <0> -0.0825 23 H1 10.6778 -4.3020 -7.2483 H 1 <0> 0.1061 24 C18 8.9687 -4.2419 -8.5234 C.3 1 <0> -0.1123 25 C19 8.1404 -3.8597 -7.2939 C.3 1 <0> -0.0245 26 H2 8.3773 -4.5445 -6.4796 H 1 <0> 0.0915 27 C20 6.6533 -3.9858 -7.6166 C.3 1 <0> -0.0781 28 C21 11.3574 -4.5425 -9.2472 C.3 1 <0> 0.0372 29 H3 11.0861 -5.5916 -9.3648 H 1 <0> 0.1472 30 C22 11.2850 -3.8686 -10.5845 C.2 1 <0> 0.3027 31 C23 10.8102 -2.5897 -10.7352 C.2 1 <0> -0.4763 32 C24 10.3388 -1.8439 -9.5814 C.2 1 <0> 0.3803 33 O4 9.7277 -0.8069 -9.7379 O.2 1 <0> -0.4776 34 C25 10.7920 -1.9679 -12.0689 C.2 1 <0> 0.5854 35 O5 11.0963 -2.6213 -13.0487 O.2 1 <0> -0.5475 36 N3 10.4382 -0.6745 -12.2047 N.am 1 <0> -0.8689 37 O6 11.6988 -4.5382 -11.6705 O.3 1 <0> -0.5573 38 N4 12.7366 -4.4605 -8.7482 N.4 1 <0> -0.3723 39 C26 12.8369 -5.1718 -7.4668 C.3 1 <0> -0.0490 40 C27 13.6473 -5.0762 -9.7226 C.3 1 <0> -0.0519 41 O7 11.9078 -2.0300 -7.7469 O.3 1 <0> -0.5535 42 O8 9.7343 -0.5366 -6.8382 O.3 1 <0> -0.4445 43 N5 4.1985 -5.2263 -6.9102 N.pl3 1 <0> -0.6828 44 C28 3.3569 -5.0029 -8.0884 C.3 1 <0> 0.1131 45 C29 4.5862 -6.5883 -6.5346 C.3 1 <0> 0.1142 46 H4 0.2327 -0.3277 -0.6814 H 1 <0> 0.0817 47 H5 -1.2176 -0.1951 -1.7047 H 1 <0> 0.0852 48 H6 -1.3859 -0.3912 0.0564 H 1 <0> 0.1099 49 H7 -0.8105 -2.5721 1.1311 H 1 <0> 0.1098 50 H8 -0.2323 -3.9297 0.1356 H 1 <0> 0.0846 51 H9 0.8081 -2.5086 0.3933 H 1 <0> 0.0812 52 H10 -2.6780 -2.1898 -2.0664 H 1 <0> 0.0846 53 H11 -2.2681 -3.7435 -1.3008 H 1 <0> 0.0842 54 H12 -2.8463 -2.3859 -0.3053 H 1 <0> 0.1096 55 H13 -0.0282 -3.5586 -2.2784 H 1 <0> 0.4337 56 H14 1.3815 -1.0174 -1.8607 H 1 <0> 0.1666 57 H15 1.7914 -2.5711 -1.0951 H 1 <0> 0.1666 58 H16 3.8921 -1.6214 -2.5451 H 1 <0> 0.4221 59 H17 2.9310 -4.1867 -4.8407 H 1 <0> 0.1607 60 H18 6.4375 -1.1473 -3.1138 H 1 <0> 0.3912 61 H19 8.6253 -3.6755 -9.3891 H 1 <0> 0.0924 62 H20 8.8686 -5.3098 -8.7177 H 1 <0> 0.0985 63 H21 6.4163 -5.0288 -7.8267 H 1 <0> 0.0974 64 H22 6.4211 -3.3807 -8.4930 H 1 <0> 0.0907 65 H23 10.2614 -0.1349 -11.4182 H 1 <0> 0.4001 66 H24 10.3605 -0.2832 -13.0888 H 1 <0> 0.3877 67 H25 12.4376 -6.1799 -7.5787 H 1 <0> 0.1178 68 H26 13.8821 -5.2267 -7.1626 H 1 <0> 0.1219 69 H27 12.2653 -4.6367 -6.7085 H 1 <0> 0.1191 70 H28 13.3740 -6.1217 -9.8651 H 1 <0> 0.1186 71 H29 13.5729 -4.5484 -10.6734 H 1 <0> 0.1411 72 H30 14.6707 -5.0153 -9.3524 H 1 <0> 0.1146 73 H31 12.0685 -1.0768 -7.7200 H 1 <0> 0.4054 74 H32 10.5785 -0.3906 -6.3898 H 1 <0> 0.3923 75 H33 3.9889 -4.8698 -8.9664 H 1 <0> 0.0417 76 H34 2.7046 -5.8634 -8.2374 H 1 <0> 0.0625 77 H35 2.7510 -4.1094 -7.9379 H 1 <0> 0.0547 78 H36 3.8417 -7.0038 -5.8556 H 1 <0> 0.0350 79 H37 4.6484 -7.2081 -7.4290 H 1 <0> 0.0648 80 H38 5.5571 -6.5662 -6.0397 H 1 <0> 0.0556 81 H39 -0.4077 -2.1203 -2.9872 H 1 <0> 0.4349 82 H40 12.9896 -3.4926 -8.6163 H 1 <0> 0.4293 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 49 1 9 3 50 1 10 3 51 1 11 4 52 1 12 4 53 1 13 4 54 1 14 5 6 1 15 5 55 1 16 5 81 1 17 6 7 1 18 6 56 1 19 6 57 1 20 7 8 2 21 7 9 am 22 9 10 1 23 9 58 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 59 1 28 12 13 ar 29 12 43 1 30 13 27 1 31 13 14 ar 32 14 15 ar 33 14 17 1 34 15 16 1 35 16 60 1 36 17 18 2 37 17 19 1 38 19 25 1 39 19 20 2 40 20 21 1 41 20 42 1 42 21 32 1 43 21 22 1 44 21 41 1 45 22 23 1 46 22 24 1 47 22 28 1 48 24 25 1 49 24 61 1 50 24 62 1 51 25 26 1 52 25 27 1 53 27 63 1 54 27 64 1 55 28 29 1 56 28 30 1 57 28 38 1 58 30 31 2 59 30 37 1 60 31 32 1 61 31 34 1 62 32 33 2 63 34 35 2 64 34 36 am 65 36 65 1 66 36 66 1 67 38 39 1 68 38 40 1 69 38 82 1 70 39 67 1 71 39 68 1 72 39 69 1 73 40 70 1 74 40 71 1 75 40 72 1 76 41 73 1 77 42 74 1 78 43 44 1 79 43 45 1 80 44 75 1 81 44 76 1 82 44 77 1 83 45 78 1 84 45 79 1 85 45 80 1 @MOLECULE ZINC14879972 81 84 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4271 2.6148 -0.2045 C.3 1 <0> -0.1810 2 C2 -0.1465 1.2606 -0.6264 C.3 1 <0> 0.0554 3 C3 0.0474 0.2496 0.5055 C.3 1 <0> -0.1799 4 C4 -1.6393 1.4101 -0.9265 C.3 1 <0> -0.1759 5 N1 0.5499 0.7874 -1.8302 N.4 1 <0> -0.4892 6 C5 1.9832 0.6438 -1.5421 C.3 1 <0> -0.0366 7 C6 2.6976 0.1584 -2.7770 C.2 1 <0> 0.4913 8 O1 2.0741 -0.0476 -3.7968 O.2 1 <0> -0.5165 9 N2 4.0294 -0.0467 -2.7483 N.am 1 <0> -0.6242 10 C7 4.6759 -0.6081 -3.8576 C.ar 1 <0> 0.0718 11 C8 3.9667 -1.4072 -4.7408 C.ar 1 <0> -0.1128 12 C9 4.5992 -1.9643 -5.8475 C.ar 1 <0> 0.1611 13 C10 5.9430 -1.7258 -6.0710 C.ar 1 <0> -0.0409 14 C11 6.6695 -0.9284 -5.1804 C.ar 1 <0> -0.0773 15 C12 6.0287 -0.3577 -4.0743 C.ar 1 <0> 0.1259 16 O2 6.7236 0.4311 -3.2142 O.3 1 <0> -0.4648 17 C13 8.1056 -0.7080 -5.4099 C.2 1 <0> 0.3368 18 C14 8.7861 -1.5250 -6.2959 C.2 1 <0> -0.4839 19 C15 8.0650 -2.6956 -6.9080 C.3 1 <0> 0.0119 20 H1 8.0279 -3.5072 -6.1813 H 1 <0> 0.0417 21 C16 6.6335 -2.3130 -7.2752 C.3 1 <0> -0.0697 22 C17 8.8117 -3.1789 -8.1539 C.3 1 <0> -0.0981 23 C18 10.2685 -3.4157 -7.7679 C.3 1 <0> -0.0728 24 H2 10.2809 -3.9823 -6.8368 H 1 <0> 0.0943 25 C19 11.0105 -4.2224 -8.8156 C.3 1 <0> 0.0360 26 H3 10.4004 -5.0800 -9.0992 H 1 <0> 0.1347 27 C20 11.3149 -3.4150 -10.0419 C.2 1 <0> 0.3036 28 C21 11.3371 -2.0427 -10.0282 C.2 1 <0> -0.4817 29 C22 11.0287 -1.3111 -8.8005 C.2 1 <0> 0.3904 30 O3 10.8375 -0.1128 -8.8265 O.2 1 <0> -0.4756 31 C23 10.9578 -2.0765 -7.5122 C.3 1 <0> 0.0569 32 C24 10.1213 -1.2536 -6.5691 C.2 1 <0> 0.3831 33 O4 10.6407 -0.3021 -6.0183 O.2 1 <0> -0.4890 34 O5 12.2693 -2.2875 -6.9854 O.3 1 <0> -0.5638 35 C25 11.6726 -1.3038 -11.2559 C.2 1 <0> 0.5860 36 O6 12.0163 -1.9075 -12.2543 O.2 1 <0> -0.5611 37 N3 11.5990 0.0419 -11.2738 N.am 1 <0> -0.8726 38 O7 11.5749 -4.0557 -11.1913 O.3 1 <0> -0.5875 39 N4 12.2726 -4.7054 -8.2396 N.4 1 <0> -0.3717 40 C26 11.9846 -5.6461 -7.1487 C.3 1 <0> -0.0471 41 C27 13.0563 -5.3861 -9.2790 C.3 1 <0> -0.0470 42 O8 8.7549 0.2830 -4.7610 O.3 1 <0> -0.5892 43 N5 3.8749 -2.7673 -6.7356 N.pl3 1 <0> -0.6792 44 C28 3.1993 -2.1621 -7.8861 C.3 1 <0> 0.1176 45 C29 3.7921 -4.2132 -6.5149 C.3 1 <0> 0.1189 46 H4 1.4906 2.5082 0.0092 H 1 <0> 0.0831 47 H5 0.2889 3.3350 -1.0109 H 1 <0> 0.0847 48 H6 -0.0897 2.9659 0.6887 H 1 <0> 0.1074 49 H7 -0.4693 0.6007 1.3987 H 1 <0> 0.1073 50 H8 -0.3612 -0.7152 0.2049 H 1 <0> 0.0838 51 H9 1.1109 0.1430 0.7193 H 1 <0> 0.0825 52 H10 -1.7775 2.1304 -1.7328 H 1 <0> 0.0838 53 H11 -2.0480 0.4453 -1.2270 H 1 <0> 0.0833 54 H12 -2.1561 1.7612 -0.0332 H 1 <0> 0.1072 55 H13 0.1716 -0.1057 -2.1084 H 1 <0> 0.4330 56 H14 2.3918 1.6086 -1.2415 H 1 <0> 0.1636 57 H15 2.1213 -0.0764 -0.7357 H 1 <0> 0.1632 58 H16 4.5403 0.1942 -1.9598 H 1 <0> 0.4176 59 H17 2.9179 -1.5986 -4.5686 H 1 <0> 0.1415 60 H18 7.1336 -0.0503 -2.4826 H 1 <0> 0.3822 61 H19 6.0941 -3.2005 -7.6062 H 1 <0> 0.0720 62 H20 6.6493 -1.5773 -8.0793 H 1 <0> 0.0765 63 H21 8.3693 -4.1089 -8.5110 H 1 <0> 0.0710 64 H22 8.7560 -2.4201 -8.9344 H 1 <0> 0.0780 65 H23 12.7557 -1.4719 -6.8030 H 1 <0> 0.4041 66 H24 11.3976 0.5275 -10.4587 H 1 <0> 0.4040 67 H25 11.7475 0.5247 -12.1020 H 1 <0> 0.3806 68 H26 12.9169 -5.9388 -6.6658 H 1 <0> 0.1154 69 H27 11.3321 -5.1671 -6.4187 H 1 <0> 0.1215 70 H28 11.4911 -6.5303 -7.5521 H 1 <0> 0.1128 71 H29 13.2700 -4.6882 -10.0885 H 1 <0> 0.1395 72 H30 13.9928 -5.7446 -8.8517 H 1 <0> 0.1062 73 H31 12.4877 -6.2308 -9.6681 H 1 <0> 0.1138 74 H32 3.8776 -2.1471 -8.7392 H 1 <0> 0.0380 75 H33 2.3138 -2.7465 -8.1362 H 1 <0> 0.0548 76 H34 2.9038 -1.1425 -7.6388 H 1 <0> 0.0523 77 H35 2.9257 -4.4367 -5.8924 H 1 <0> 0.0279 78 H36 3.6916 -4.7220 -7.4736 H 1 <0> 0.0582 79 H37 4.6974 -4.5568 -6.0144 H 1 <0> 0.0554 80 H38 0.4220 1.4541 -2.5767 H 1 <0> 0.4344 81 H39 12.7989 -3.9236 -7.8795 H 1 <0> 0.4311 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 49 1 9 3 50 1 10 3 51 1 11 4 52 1 12 4 53 1 13 4 54 1 14 5 6 1 15 5 55 1 16 5 80 1 17 6 7 1 18 6 56 1 19 6 57 1 20 7 8 2 21 7 9 am 22 9 10 1 23 9 58 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 59 1 28 12 13 ar 29 12 43 1 30 13 21 1 31 13 14 ar 32 14 15 ar 33 14 17 1 34 15 16 1 35 16 60 1 36 17 18 2 37 17 42 1 38 18 32 1 39 18 19 1 40 19 20 1 41 19 21 1 42 19 22 1 43 21 61 1 44 21 62 1 45 22 23 1 46 22 63 1 47 22 64 1 48 23 24 1 49 23 31 1 50 23 25 1 51 25 26 1 52 25 27 1 53 25 39 1 54 27 28 2 55 27 38 1 56 28 29 1 57 28 35 1 58 29 30 2 59 29 31 1 60 31 32 1 61 31 34 1 62 32 33 2 63 34 65 1 64 35 36 2 65 35 37 am 66 37 66 1 67 37 67 1 68 39 40 1 69 39 41 1 70 39 81 1 71 40 68 1 72 40 69 1 73 40 70 1 74 41 71 1 75 41 72 1 76 41 73 1 77 43 44 1 78 43 45 1 79 44 74 1 80 44 75 1 81 44 76 1 82 45 77 1 83 45 78 1 84 45 79 1 @MOLECULE ZINC14879972 82 85 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3452 5.6497 -2.6701 C.3 1 <0> -0.1811 2 C2 -0.2783 4.2550 -2.5875 C.3 1 <0> 0.0555 3 C3 -0.1353 3.7158 -1.1628 C.3 1 <0> -0.1805 4 C4 -1.7612 4.3367 -2.9555 C.3 1 <0> -0.1769 5 N1 0.4094 3.3550 -3.5230 N.4 1 <0> -0.4899 6 C5 1.8331 3.2765 -3.1697 C.3 1 <0> -0.0368 7 C6 2.5387 2.3533 -4.1293 C.2 1 <0> 0.4974 8 O1 1.9167 1.8137 -5.0199 O.2 1 <0> -0.5099 9 N2 3.8608 2.1272 -3.9980 N.am 1 <0> -0.6306 10 C7 4.4943 1.1810 -4.8146 C.ar 1 <0> 0.0849 11 C8 3.7454 0.2100 -5.4603 C.ar 1 <0> -0.0970 12 C9 4.3654 -0.7254 -6.2809 C.ar 1 <0> 0.1728 13 C10 5.7397 -0.6972 -6.4550 C.ar 1 <0> -0.0274 14 C11 6.5022 0.2674 -5.7937 C.ar 1 <0> -0.1575 15 C12 5.8768 1.2193 -4.9825 C.ar 1 <0> 0.1417 16 O2 6.6142 2.1732 -4.3568 O.3 1 <0> -0.4731 17 C13 7.9717 0.2608 -5.9390 C.2 1 <0> 0.4255 18 C14 8.6014 -0.8792 -6.5216 C.2 1 <0> -0.2073 19 C15 7.7799 -2.0887 -6.8281 C.3 1 <0> -0.0229 20 H1 7.6153 -2.6136 -5.8871 H 1 <0> 0.0849 21 C16 6.4048 -1.6922 -7.3665 C.3 1 <0> -0.0773 22 C17 8.4210 -3.0741 -7.7835 C.3 1 <0> -0.1004 23 C18 9.6800 -2.5438 -8.4496 C.3 1 <0> -0.0463 24 H2 10.1717 -3.3515 -8.9918 H 1 <0> 0.0980 25 C19 9.3367 -1.4129 -9.4208 C.3 1 <0> 0.0469 26 H3 8.8479 -0.6030 -8.8792 H 1 <0> 0.1125 27 C20 10.6077 -0.9029 -10.0513 C.2 1 <0> 0.3884 28 O3 10.5781 -0.4241 -11.1669 O.2 1 <0> -0.4669 29 C21 11.8314 -0.9780 -9.3527 C.2 1 <0> -0.4509 30 C22 13.0072 -0.5181 -9.9652 C.2 1 <0> 0.5450 31 N3 14.2027 -0.7154 -9.3667 N.pl3 1 <0> -0.8262 32 O4 12.9444 0.1188 -11.1475 O.3 1 <0> -0.4191 33 C23 11.8893 -1.5096 -8.0467 C.2 1 <0> 0.4053 34 O5 12.9533 -1.5735 -7.4646 O.2 1 <0> -0.4979 35 C24 10.6303 -1.9977 -7.3721 C.3 1 <0> 0.1121 36 C25 9.9303 -0.8175 -6.7331 C.2 1 <0> 0.1378 37 O6 10.6237 0.2894 -6.4000 O.3 1 <0> -0.4515 38 O7 10.9315 -3.0029 -6.4021 O.3 1 <0> -0.5125 39 N4 8.4366 -1.9188 -10.4657 N.3 1 <0> -0.5117 40 C26 7.8299 -0.8129 -11.2187 C.3 1 <0> 0.0100 41 C27 9.1402 -2.8439 -11.3641 C.3 1 <0> 0.0039 42 O8 8.6349 1.2126 -5.5681 O.2 1 <0> -0.4128 43 N5 3.5994 -1.6986 -6.9324 N.pl3 1 <0> -0.6813 44 C28 3.0562 -1.4313 -8.2665 C.3 1 <0> 0.1148 45 C29 3.3406 -2.9848 -6.2804 C.3 1 <0> 0.1142 46 H4 1.4016 5.5915 -2.4079 H 1 <0> 0.0817 47 H5 0.2433 6.0338 -3.6850 H 1 <0> 0.0850 48 H6 -0.1651 6.3175 -1.9760 H 1 <0> 0.1096 49 H7 -0.6457 4.3836 -0.4687 H 1 <0> 0.1096 50 H8 -0.5796 2.7222 -1.1040 H 1 <0> 0.0847 51 H9 0.9211 3.6576 -0.9007 H 1 <0> 0.0814 52 H10 -1.8631 4.7207 -3.9705 H 1 <0> 0.0844 53 H11 -2.2054 3.3430 -2.8967 H 1 <0> 0.0843 54 H12 -2.2715 5.0044 -2.2614 H 1 <0> 0.1094 55 H13 -0.0018 2.4352 -3.4686 H 1 <0> 0.4339 56 H14 2.2774 4.2702 -3.2285 H 1 <0> 0.1661 57 H15 1.9350 2.8925 -2.1547 H 1 <0> 0.1664 58 H16 4.3738 2.6194 -3.3381 H 1 <0> 0.4217 59 H17 2.6743 0.1797 -5.3251 H 1 <0> 0.1608 60 H18 6.9271 1.9155 -3.4789 H 1 <0> 0.3914 61 H19 5.7797 -2.5819 -7.4432 H 1 <0> 0.0958 62 H20 6.5210 -1.2502 -8.3560 H 1 <0> 0.0937 63 H21 8.6730 -3.9804 -7.2328 H 1 <0> 0.0789 64 H22 7.6979 -3.3298 -8.5581 H 1 <0> 0.0964 65 H23 14.3526 -1.5119 -8.8338 H 1 <0> 0.4350 66 H24 14.9107 -0.0606 -9.4700 H 1 <0> 0.4114 67 H25 13.8046 0.3978 -11.4901 H 1 <0> 0.4077 68 H26 8.6099 -0.2559 -11.7377 H 1 <0> 0.0586 69 H27 7.1238 -1.2131 -11.9462 H 1 <0> 0.0697 70 H28 7.3060 -0.1493 -10.5308 H 1 <0> 0.0600 71 H29 9.5198 -3.6894 -10.7903 H 1 <0> 0.0673 72 H30 8.4508 -3.2034 -12.1280 H 1 <0> 0.0734 73 H31 9.9722 -2.3253 -11.8405 H 1 <0> 0.0444 74 H32 3.7738 -1.7516 -9.0218 H 1 <0> 0.0424 75 H33 2.1233 -1.9800 -8.3956 H 1 <0> 0.0607 76 H34 2.8674 -0.3632 -8.3745 H 1 <0> 0.0528 77 H35 3.8212 -2.9994 -5.3022 H 1 <0> 0.0611 78 H36 2.2660 -3.1211 -6.1594 H 1 <0> 0.0442 79 H37 3.7422 -3.7908 -6.8946 H 1 <0> 0.0499 80 H38 0.3151 3.7105 -4.4625 H 1 <0> 0.4346 81 H39 11.5279 -2.7067 -5.7009 H 1 <0> 0.3878 82 H40 11.3660 0.1236 -5.8029 H 1 <0> 0.3983 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 49 1 9 3 50 1 10 3 51 1 11 4 52 1 12 4 53 1 13 4 54 1 14 5 6 1 15 5 55 1 16 5 80 1 17 6 7 1 18 6 56 1 19 6 57 1 20 7 8 2 21 7 9 am 22 9 10 1 23 9 58 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 59 1 28 12 13 ar 29 12 43 1 30 13 21 1 31 13 14 ar 32 14 15 ar 33 14 17 1 34 15 16 1 35 16 60 1 36 17 18 1 37 17 42 2 38 18 36 2 39 18 19 1 40 19 20 1 41 19 21 1 42 19 22 1 43 21 61 1 44 21 62 1 45 22 23 1 46 22 63 1 47 22 64 1 48 23 24 1 49 23 35 1 50 23 25 1 51 25 26 1 52 25 27 1 53 25 39 1 54 27 28 2 55 27 29 1 56 29 30 2 57 29 33 1 58 30 31 1 59 30 32 1 60 31 65 1 61 31 66 1 62 32 67 1 63 33 34 2 64 33 35 1 65 35 36 1 66 35 38 1 67 36 37 1 68 37 82 1 69 38 81 1 70 39 40 1 71 39 41 1 72 40 68 1 73 40 69 1 74 40 70 1 75 41 71 1 76 41 72 1 77 41 73 1 78 43 44 1 79 43 45 1 80 44 74 1 81 44 75 1 82 44 76 1 83 45 77 1 84 45 78 1 85 45 79 1 @MOLECULE ZINC14879972 81 84 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3925 2.6242 -0.4066 C.3 1 <0> -0.1810 2 C2 -0.1398 1.2347 -0.7627 C.3 1 <0> 0.0554 3 C3 0.1016 0.2805 0.4087 C.3 1 <0> -0.1802 4 C4 -1.6403 1.3214 -1.0490 C.3 1 <0> -0.1765 5 N1 0.5579 0.7336 -1.9543 N.4 1 <0> -0.4899 6 C5 1.9986 0.6504 -1.6794 C.3 1 <0> -0.0363 7 C6 2.7143 0.1363 -2.9019 C.2 1 <0> 0.4953 8 O1 2.0861 -0.1342 -3.9036 O.2 1 <0> -0.5121 9 N2 4.0525 -0.0229 -2.8821 N.am 1 <0> -0.6291 10 C7 4.7040 -0.6133 -3.9733 C.ar 1 <0> 0.0786 11 C8 4.0122 -1.4744 -4.8104 C.ar 1 <0> -0.0910 12 C9 4.6499 -2.0582 -5.8991 C.ar 1 <0> 0.1700 13 C10 5.9840 -1.7862 -6.1519 C.ar 1 <0> -0.0209 14 C11 6.6913 -0.9293 -5.3058 C.ar 1 <0> -0.1492 15 C12 6.0455 -0.3302 -4.2198 C.ar 1 <0> 0.1424 16 O2 6.7244 0.5194 -3.4060 O.3 1 <0> -0.4720 17 C13 8.1248 -0.6750 -5.5544 C.2 1 <0> 0.4345 18 O3 8.7004 0.2353 -4.9857 O.2 1 <0> -0.4246 19 C14 8.8236 -1.5146 -6.4718 C.2 1 <0> -0.2678 20 C15 10.0672 -1.1796 -6.8273 C.2 1 <0> 0.1991 21 C16 10.9192 -1.9827 -7.7728 C.3 1 <0> 0.1143 22 C17 10.3220 -3.3824 -7.9219 C.3 1 <0> -0.0534 23 H1 10.4193 -3.8954 -6.9651 H 1 <0> 0.0843 24 C18 8.8354 -3.2629 -8.2464 C.3 1 <0> -0.1161 25 C19 8.1195 -2.7353 -7.0003 C.3 1 <0> -0.0192 26 H2 8.1266 -3.5092 -6.2327 H 1 <0> 0.0819 27 C20 6.6686 -2.4048 -7.3425 C.3 1 <0> -0.0796 28 C21 11.0547 -4.1963 -8.9703 C.3 1 <0> 0.0901 29 H3 10.4956 -5.1123 -9.1612 H 1 <0> 0.0533 30 C22 11.2161 -3.4476 -10.2592 C.2 1 <0> 0.3549 31 C23 11.1346 -2.0791 -10.3263 C.2 1 <0> -0.4975 32 C24 10.8672 -1.3029 -9.1281 C.2 1 <0> 0.3864 33 O4 10.5857 -0.1256 -9.2184 O.2 1 <0> -0.5222 34 C25 11.3328 -1.3962 -11.6146 C.2 1 <0> 0.5864 35 O5 11.4644 -2.0467 -12.6339 O.2 1 <0> -0.5632 36 N3 11.3686 -0.0498 -11.6651 N.am 1 <0> -0.8755 37 O6 11.4486 -4.1386 -11.3850 O.3 1 <0> -0.5965 38 N4 12.3848 -4.5488 -8.4562 N.3 1 <0> -0.5111 39 C26 12.2806 -5.4429 -7.2953 C.3 1 <0> 0.0263 40 C27 13.2145 -5.1484 -9.5097 C.3 1 <0> 0.0298 41 O7 12.2654 -2.0504 -7.2982 O.3 1 <0> -0.5005 42 O8 10.5912 -0.0518 -6.3071 O.3 1 <0> -0.4534 43 N5 3.9420 -2.9231 -6.7413 N.pl3 1 <0> -0.6818 44 C28 3.2330 -2.3919 -7.9081 C.3 1 <0> 0.1144 45 C29 3.9101 -4.3597 -6.4563 C.3 1 <0> 0.1143 46 H4 1.4615 2.5625 -0.2026 H 1 <0> 0.0824 47 H5 0.2205 3.3040 -1.2411 H 1 <0> 0.0849 48 H6 -0.1252 2.9960 0.4776 H 1 <0> 0.1085 49 H7 -0.4161 0.6523 1.2929 H 1 <0> 0.1084 50 H8 -0.2777 -0.7094 0.1550 H 1 <0> 0.0843 51 H9 1.1706 0.2187 0.6126 H 1 <0> 0.0820 52 H10 -1.8123 2.0012 -1.8835 H 1 <0> 0.0842 53 H11 -2.0196 0.3314 -1.3027 H 1 <0> 0.0839 54 H12 -2.1580 1.6932 -0.1648 H 1 <0> 0.1082 55 H13 0.2068 -0.1828 -2.1892 H 1 <0> 0.4337 56 H14 2.3778 1.6403 -1.4258 H 1 <0> 0.1652 57 H15 2.1705 -0.0294 -0.8450 H 1 <0> 0.1653 58 H16 4.5646 0.2711 -2.1126 H 1 <0> 0.4199 59 H17 2.9726 -1.6932 -4.6158 H 1 <0> 0.1494 60 H18 7.1585 0.0856 -2.6587 H 1 <0> 0.3898 61 H19 8.6937 -2.5681 -9.0742 H 1 <0> 0.0811 62 H20 8.4369 -4.2416 -8.5138 H 1 <0> 0.0835 63 H21 6.1466 -3.3191 -7.6249 H 1 <0> 0.0931 64 H22 6.6447 -1.7045 -8.1774 H 1 <0> 0.0894 65 H23 11.3417 0.4672 -10.8448 H 1 <0> 0.3988 66 H24 11.4213 0.4022 -12.5218 H 1 <0> 0.3765 67 H25 11.8422 -6.3914 -7.6055 H 1 <0> 0.0170 68 H26 13.2738 -5.6194 -6.8823 H 1 <0> 0.0652 69 H27 11.6485 -4.9812 -6.5367 H 1 <0> 0.0647 70 H28 13.4091 -4.4073 -10.2849 H 1 <0> 0.0820 71 H29 14.1594 -5.4832 -9.0817 H 1 <0> 0.0545 72 H30 12.6907 -5.9998 -9.9443 H 1 <0> 0.0263 73 H31 12.7187 -1.1964 -7.2779 H 1 <0> 0.3706 74 H32 11.4349 -0.1831 -5.8532 H 1 <0> 0.3926 75 H33 3.9002 -2.3925 -8.7700 H 1 <0> 0.0419 76 H34 2.3645 -3.0154 -8.1204 H 1 <0> 0.0600 77 H35 2.9067 -1.3725 -7.7019 H 1 <0> 0.0531 78 H36 3.4658 -4.5256 -5.4749 H 1 <0> 0.0371 79 H37 3.3149 -4.8676 -7.2151 H 1 <0> 0.0700 80 H38 4.9259 -4.7549 -6.4666 H 1 <0> 0.0465 81 H39 0.3987 1.3629 -2.7268 H 1 <0> 0.4348 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 49 1 9 3 50 1 10 3 51 1 11 4 52 1 12 4 53 1 13 4 54 1 14 5 6 1 15 5 55 1 16 5 81 1 17 6 7 1 18 6 56 1 19 6 57 1 20 7 8 2 21 7 9 am 22 9 10 1 23 9 58 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 59 1 28 12 13 ar 29 12 43 1 30 13 27 1 31 13 14 ar 32 14 15 ar 33 14 17 1 34 15 16 1 35 16 60 1 36 17 18 2 37 17 19 1 38 19 25 1 39 19 20 2 40 20 21 1 41 20 42 1 42 21 32 1 43 21 22 1 44 21 41 1 45 22 23 1 46 22 24 1 47 22 28 1 48 24 25 1 49 24 61 1 50 24 62 1 51 25 26 1 52 25 27 1 53 27 63 1 54 27 64 1 55 28 29 1 56 28 30 1 57 28 38 1 58 30 31 2 59 30 37 1 60 31 32 1 61 31 34 1 62 32 33 2 63 34 35 2 64 34 36 am 65 36 65 1 66 36 66 1 67 38 39 1 68 38 40 1 69 39 67 1 70 39 68 1 71 39 69 1 72 40 70 1 73 40 71 1 74 40 72 1 75 41 73 1 76 42 74 1 77 43 44 1 78 43 45 1 79 44 75 1 80 44 76 1 81 44 77 1 82 45 78 1 83 45 79 1 84 45 80 1 @MOLECULE ZINC14879972 80 83 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4191 2.7586 -0.3420 C.3 1 <0> -0.1807 2 C2 -0.1505 1.3938 -0.7345 C.3 1 <0> 0.0553 3 C3 0.0499 0.4072 0.4176 C.3 1 <0> -0.1797 4 C4 -1.6445 1.5317 -1.0338 C.3 1 <0> -0.1753 5 N1 0.5448 0.8985 -1.9300 N.4 1 <0> -0.4888 6 C5 1.9793 0.7661 -1.6425 C.3 1 <0> -0.0366 7 C6 2.6926 0.2579 -2.8690 C.2 1 <0> 0.4877 8 O1 2.0674 0.0286 -3.8828 O.2 1 <0> -0.5190 9 N2 4.0251 0.0583 -2.8393 N.am 1 <0> -0.6193 10 C7 4.6710 -0.5239 -3.9382 C.ar 1 <0> 0.0645 11 C8 3.9626 -1.3439 -4.8027 C.ar 1 <0> -0.1173 12 C9 4.5944 -1.9218 -5.8990 C.ar 1 <0> 0.1577 13 C10 5.9367 -1.6830 -6.1311 C.ar 1 <0> -0.0379 14 C11 6.6625 -0.8645 -5.2591 C.ar 1 <0> -0.0663 15 C12 6.0224 -0.2733 -4.1635 C.ar 1 <0> 0.1216 16 O2 6.7164 0.5363 -3.3221 O.3 1 <0> -0.4649 17 C13 8.0971 -0.6434 -5.4971 C.2 1 <0> 0.3187 18 O3 8.7443 0.3633 -4.8707 O.3 1 <0> -0.6066 19 C14 8.7784 -1.4761 -6.3678 C.2 1 <0> -0.4678 20 C15 8.0602 -2.6619 -6.9535 C.3 1 <0> 0.0099 21 H1 8.0283 -3.4583 -6.2099 H 1 <0> 0.0367 22 C16 6.6263 -2.2925 -7.3246 C.3 1 <0> -0.0701 23 C17 8.8056 -3.1682 -8.1910 C.3 1 <0> -0.1020 24 C18 10.2643 -3.3913 -7.8042 C.3 1 <0> -0.0476 25 H2 10.2813 -3.9383 -6.8616 H 1 <0> 0.0734 26 C19 11.0067 -4.2166 -8.8369 C.3 1 <0> 0.0934 27 H3 10.3992 -5.0823 -9.1010 H 1 <0> 0.0397 28 C20 11.3048 -3.4338 -10.0805 C.2 1 <0> 0.3564 29 O4 11.5633 -4.0973 -11.2171 O.3 1 <0> -0.6251 30 C21 11.3216 -2.0614 -10.0954 C.2 1 <0> -0.5059 31 C22 11.0136 -1.3057 -8.8823 C.2 1 <0> 0.3986 32 O5 10.8172 -0.1089 -8.9328 O.2 1 <0> -0.5196 33 C23 10.9490 -2.0444 -7.5782 C.3 1 <0> 0.0793 34 C24 10.1119 -1.2052 -6.6502 C.2 1 <0> 0.3832 35 O6 10.6291 -0.2408 -6.1204 O.2 1 <0> -0.4981 36 O7 12.2627 -2.2393 -7.0507 O.3 1 <0> -0.5090 37 C25 11.6510 -1.3470 -11.3390 C.2 1 <0> 0.5855 38 O8 11.9944 -1.9700 -12.3257 O.2 1 <0> -0.5772 39 N3 11.5722 -0.0023 -11.3848 N.am 1 <0> -0.8797 40 N4 12.2721 -4.6828 -8.2544 N.3 1 <0> -0.5070 41 C26 12.0293 -5.6090 -7.1404 C.3 1 <0> 0.0295 42 C27 13.1260 -5.3017 -9.2771 C.3 1 <0> 0.0342 43 N5 3.8710 -2.7463 -6.7680 N.pl3 1 <0> -0.6779 44 C28 3.1901 -2.1683 -7.9292 C.3 1 <0> 0.1190 45 C29 3.7945 -4.1875 -6.5164 C.3 1 <0> 0.1194 46 H4 1.4835 2.6603 -0.1288 H 1 <0> 0.0838 47 H5 0.2763 3.4615 -1.1628 H 1 <0> 0.0844 48 H6 -0.0968 3.1261 0.5450 H 1 <0> 0.1060 49 H7 -0.4660 0.7747 1.3046 H 1 <0> 0.1059 50 H8 -0.3558 -0.5651 0.1380 H 1 <0> 0.0835 51 H9 1.1143 0.3089 0.6308 H 1 <0> 0.0833 52 H10 -1.7873 2.2346 -1.8546 H 1 <0> 0.0834 53 H11 -2.0503 0.5594 -1.3134 H 1 <0> 0.0829 54 H12 -2.1604 1.8992 -0.1468 H 1 <0> 0.1058 55 H13 0.1692 -0.0015 -2.1888 H 1 <0> 0.4330 56 H14 2.3851 1.7384 -1.3630 H 1 <0> 0.1623 57 H15 2.1221 0.0632 -0.8218 H 1 <0> 0.1620 58 H16 4.5371 0.3177 -2.0573 H 1 <0> 0.4161 59 H17 2.9148 -1.5353 -4.6240 H 1 <0> 0.1383 60 H18 7.1298 0.0720 -2.5814 H 1 <0> 0.3803 61 H19 6.0895 -3.1887 -7.6355 H 1 <0> 0.0686 62 H20 6.6371 -1.5737 -8.1439 H 1 <0> 0.0753 63 H21 8.3659 -4.1071 -8.5275 H 1 <0> 0.0571 64 H22 8.7448 -2.4260 -8.9869 H 1 <0> 0.0673 65 H23 12.7177 -1.4192 -6.8153 H 1 <0> 0.3654 66 H24 11.3712 0.4995 -10.5794 H 1 <0> 0.4023 67 H25 11.7165 0.4637 -12.2232 H 1 <0> 0.3686 68 H26 11.5479 -6.5116 -7.5166 H 1 <0> 0.0097 69 H27 12.9782 -5.8713 -6.6725 H 1 <0> 0.0591 70 H28 11.3816 -5.1312 -6.4053 H 1 <0> 0.0687 71 H29 13.4221 -4.5488 -10.0075 H 1 <0> 0.0813 72 H30 14.0151 -5.7187 -8.8042 H 1 <0> 0.0471 73 H31 12.5742 -6.0970 -9.7783 H 1 <0> 0.0196 74 H32 3.8661 -2.1687 -8.7842 H 1 <0> 0.0384 75 H33 2.3062 -2.7612 -8.1645 H 1 <0> 0.0520 76 H34 2.8912 -1.1448 -7.7029 H 1 <0> 0.0508 77 H35 2.9306 -4.4012 -5.8870 H 1 <0> 0.0251 78 H36 3.6935 -4.7169 -7.4639 H 1 <0> 0.0572 79 H37 4.7024 -4.5169 -6.0112 H 1 <0> 0.0570 80 H38 0.4127 1.5492 -2.6897 H 1 <0> 0.4343 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 49 1 9 3 50 1 10 3 51 1 11 4 52 1 12 4 53 1 13 4 54 1 14 5 6 1 15 5 55 1 16 5 80 1 17 6 7 1 18 6 56 1 19 6 57 1 20 7 8 2 21 7 9 am 22 9 10 1 23 9 58 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 59 1 28 12 13 ar 29 12 43 1 30 13 22 1 31 13 14 ar 32 14 15 ar 33 14 17 1 34 15 16 1 35 16 60 1 36 17 18 1 37 17 19 2 38 19 34 1 39 19 20 1 40 20 21 1 41 20 22 1 42 20 23 1 43 22 61 1 44 22 62 1 45 23 24 1 46 23 63 1 47 23 64 1 48 24 25 1 49 24 33 1 50 24 26 1 51 26 27 1 52 26 28 1 53 26 40 1 54 28 29 1 55 28 30 2 56 30 31 1 57 30 37 1 58 31 32 2 59 31 33 1 60 33 34 1 61 33 36 1 62 34 35 2 63 36 65 1 64 37 38 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<0> -0.4699 17 C13 8.0231 -0.5232 -5.4602 C.2 1 <0> 0.4155 18 C14 8.7024 -1.3708 -6.3822 C.2 1 <0> -0.4905 19 C15 7.9429 -2.5059 -7.0164 C.3 1 <0> 0.0150 20 H1 7.8775 -3.3349 -6.3117 H 1 <0> 0.0420 21 C16 6.5305 -2.0575 -7.3886 C.3 1 <0> -0.0703 22 C17 8.6692 -2.9717 -8.2820 C.3 1 <0> -0.0991 23 C18 10.1289 -3.2597 -7.9321 C.3 1 <0> -0.0738 24 H2 10.1348 -3.9115 -7.0585 H 1 <0> 0.0950 25 C19 10.8171 -4.0002 -9.0620 C.3 1 <0> 0.0019 26 H3 10.1737 -4.8118 -9.4017 H 1 <0> 0.1382 27 C20 11.1033 -3.0821 -10.2163 C.2 1 <0> 0.3747 28 O3 11.0903 -3.5093 -11.3524 O.2 1 <0> -0.5250 29 C21 11.3968 -1.6732 -9.9659 C.2 1 <0> -0.5010 30 C22 11.2587 -1.1551 -8.7032 C.2 1 <0> 0.3189 31 C23 10.8372 -1.9789 -7.5521 C.3 1 <0> 0.1293 32 C24 9.9931 -1.1399 -6.6407 C.2 1 <0> 0.3021 33 O4 10.5747 -0.0814 -6.0422 O.3 1 <0> -0.5917 34 O5 12.0132 -2.3322 -6.8212 O.3 1 <0> -0.5813 35 O6 11.5178 0.1468 -8.5111 O.3 1 <0> -0.5141 36 C25 11.8418 -0.8083 -11.0701 C.2 1 <0> 0.5839 37 O7 11.9901 0.3850 -10.8861 O.2 1 <0> -0.5521 38 N3 12.0852 -1.3381 -12.2852 N.am 1 <0> -0.8768 39 N4 12.0820 -4.5622 -8.5697 N.4 1 <0> -0.3720 40 C26 11.8008 -5.5832 -7.5516 C.3 1 <0> -0.0458 41 C27 12.8140 -5.1735 -9.6871 C.3 1 <0> -0.0464 42 O8 8.6357 0.3166 -4.8256 O.2 1 <0> -0.4724 43 N5 3.7515 -2.4070 -6.9246 N.pl3 1 <0> -0.6795 44 C28 3.1356 -1.7785 -8.0959 C.3 1 <0> 0.1177 45 C29 3.6054 -3.8481 -6.7049 C.3 1 <0> 0.1186 46 H4 1.3649 2.9774 -0.2689 H 1 <0> 0.0831 47 H5 0.2285 3.8470 -1.3275 H 1 <0> 0.0848 48 H6 -0.2169 3.4975 0.3600 H 1 <0> 0.1074 49 H7 -0.7096 1.1507 1.0617 H 1 <0> 0.1073 50 H8 -0.6151 -0.1717 -0.1259 H 1 <0> 0.0837 51 H9 0.8723 0.6306 0.4328 H 1 <0> 0.0825 52 H10 -1.8593 2.7207 -2.1118 H 1 <0> 0.0838 53 H11 -2.2103 1.0488 -1.6119 H 1 <0> 0.0832 54 H12 -2.3047 2.3713 -0.4242 H 1 <0> 0.1072 55 H13 0.0128 0.4102 -2.4225 H 1 <0> 0.4329 56 H14 2.2694 2.0402 -1.4894 H 1 <0> 0.1637 57 H15 1.9184 0.3683 -0.9895 H 1 <0> 0.1633 58 H16 4.3834 0.5439 -2.1385 H 1 <0> 0.4177 59 H17 2.7750 -1.1996 -4.7901 H 1 <0> 0.1414 60 H18 6.9807 0.1949 -2.5802 H 1 <0> 0.3840 61 H19 5.9586 -2.9194 -7.7324 H 1 <0> 0.0702 62 H20 6.5867 -1.3211 -8.1903 H 1 <0> 0.0766 63 H21 8.1983 -3.8788 -8.6609 H 1 <0> 0.0653 64 H22 8.6224 -2.1891 -9.0394 H 1 <0> 0.0770 65 H23 12.5388 -1.5740 -6.5314 H 1 <0> 0.4045 66 H24 11.8992 -2.2755 -12.4516 H 1 <0> 0.3991 67 H25 12.4465 -0.7822 -12.9932 H 1 <0> 0.3787 68 H26 12.7388 -5.9398 -7.1260 H 1 <0> 0.1173 69 H27 11.1854 -5.1501 -6.7631 H 1 <0> 0.1260 70 H28 11.2696 -6.4171 -8.0104 H 1 <0> 0.1132 71 H29 13.0226 -4.4159 -10.4426 H 1 <0> 0.1244 72 H30 13.7525 -5.5905 -9.3219 H 1 <0> 0.1154 73 H31 12.2100 -5.9676 -10.1260 H 1 <0> 0.1172 74 H32 3.8397 -1.7920 -8.9279 H 1 <0> 0.0377 75 H33 2.2359 -2.3284 -8.3724 H 1 <0> 0.0548 76 H34 2.8729 -0.7475 -7.8590 H 1 <0> 0.0522 77 H35 3.1061 -4.0215 -5.7517 H 1 <0> 0.0340 78 H36 3.0112 -4.2800 -7.5102 H 1 <0> 0.0643 79 H37 4.5903 -4.3149 -6.6895 H 1 <0> 0.0430 80 H38 0.3377 1.9579 -2.8852 H 1 <0> 0.4345 81 H39 12.6411 -3.8271 -8.1634 H 1 <0> 0.4352 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 49 1 9 3 50 1 10 3 51 1 11 4 52 1 12 4 53 1 13 4 54 1 14 5 6 1 15 5 55 1 16 5 80 1 17 6 7 1 18 6 56 1 19 6 57 1 20 7 8 2 21 7 9 am 22 9 10 1 23 9 58 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 59 1 28 12 13 ar 29 12 43 1 30 13 21 1 31 13 14 ar 32 14 15 ar 33 14 17 1 34 15 16 1 35 16 60 1 36 17 18 1 37 17 42 2 38 18 32 2 39 18 19 1 40 19 20 1 41 19 21 1 42 19 22 1 43 21 61 1 44 21 62 1 45 22 23 1 46 22 63 1 47 22 64 1 48 23 24 1 49 23 31 1 50 23 25 1 51 25 26 1 52 25 27 1 53 25 39 1 54 27 28 2 55 27 29 1 56 29 30 2 57 29 36 1 58 30 31 1 59 30 35 1 60 31 32 1 61 31 34 1 62 32 33 1 63 34 65 1 64 36 37 2 65 36 38 am 66 38 66 1 67 38 67 1 68 39 40 1 69 39 41 1 70 39 81 1 71 40 68 1 72 40 69 1 73 40 70 1 74 41 71 1 75 41 72 1 76 41 73 1 77 43 44 1 78 43 45 1 79 44 74 1 80 44 75 1 81 44 76 1 82 45 77 1 83 45 78 1 84 45 79 1 @MOLECULE ZINC14879992 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6051 1.4436 2.2506 C.3 1 <0> 0.1142 2 N1 -0.5224 0.0006 2.0112 N.pl3 1 <0> -0.6844 3 C2 -0.7228 -0.9382 3.1179 C.3 1 <0> 0.1155 4 C3 -0.2520 -0.4810 0.7253 C.ar 1 <0> 0.1491 5 C4 1.0635 -0.6971 0.3271 C.ar 1 <0> -0.0777 6 C5 1.3405 -1.1689 -0.9401 C.ar 1 <0> -0.1552 7 C6 0.3057 -1.4373 -1.8243 C.ar 1 <0> 0.1620 8 C7 -1.0196 -1.2347 -1.4257 C.ar 1 <0> -0.1816 9 C8 -1.2942 -0.7468 -0.1462 C.ar 1 <0> -0.0300 10 C9 -2.7162 -0.4859 0.2746 C.3 1 <0> -0.0742 11 C10 -3.6475 -1.5309 -0.3361 C.3 1 <0> -0.0245 12 H1 -3.4048 -2.5109 0.0749 H 1 <0> 0.0932 13 C11 -5.0998 -1.1870 0.0063 C.3 1 <0> -0.1119 14 C12 -6.0077 -2.1201 -0.7899 C.3 1 <0> -0.0828 15 H2 -5.6355 -3.1377 -0.6712 H 1 <0> 0.1068 16 C13 -7.4395 -2.0798 -0.2927 C.3 1 <0> 0.0382 17 H3 -7.4391 -2.1693 0.7936 H 1 <0> 0.1457 18 C14 -8.1383 -0.8099 -0.6757 C.2 1 <0> 0.3029 19 C15 -7.7040 -0.0181 -1.7094 C.2 1 <0> -0.4777 20 C16 -6.5059 -0.3819 -2.4646 C.2 1 <0> 0.3817 21 O1 -5.9934 0.4093 -3.2291 O.2 1 <0> -0.4733 22 C17 -5.9280 -1.7550 -2.2727 C.3 1 <0> 0.1006 23 C18 -4.4829 -1.6788 -2.6864 C.2 1 <0> 0.1542 24 C19 -3.4808 -1.5666 -1.8317 C.2 1 <0> -0.2239 25 C20 -2.1345 -1.5184 -2.3515 C.2 1 <0> 0.4280 26 O2 -1.9229 -1.7068 -3.5361 O.2 1 <0> -0.4133 27 O3 -4.2004 -1.7077 -4.0042 O.3 1 <0> -0.4439 28 O4 -6.6358 -2.7127 -3.0626 O.3 1 <0> -0.5546 29 C21 -8.4479 1.2023 -2.0595 C.2 1 <0> 0.5854 30 O5 -9.3868 1.5601 -1.3739 O.2 1 <0> -0.5503 31 N2 -8.0890 1.9237 -3.1399 N.am 1 <0> -0.8713 32 O6 -9.2252 -0.4350 0.0149 O.3 1 <0> -0.5638 33 N3 -8.1742 -3.2166 -0.8635 N.4 1 <0> -0.3713 34 C22 -7.5051 -4.4697 -0.4892 C.3 1 <0> -0.0493 35 C23 -9.5486 -3.2216 -0.3449 C.3 1 <0> -0.0514 36 O7 0.5787 -1.8949 -3.0731 O.3 1 <0> -0.4786 37 H4 0.3816 1.8255 2.5128 H 1 <0> 0.0358 38 H5 -0.9597 1.9418 1.3484 H 1 <0> 0.0554 39 H6 -1.2988 1.6369 3.0689 H 1 <0> 0.0607 40 H7 -0.9206 -0.3825 4.0345 H 1 <0> 0.0677 41 H8 -1.5707 -1.5861 2.8957 H 1 <0> 0.0401 42 H9 0.1738 -1.5445 3.2469 H 1 <0> 0.0407 43 H10 1.8724 -0.4942 1.0133 H 1 <0> 0.1313 44 H11 2.3644 -1.3290 -1.2440 H 1 <0> 0.1362 45 H12 -2.7854 -0.5317 1.3614 H 1 <0> 0.0945 46 H13 -3.0163 0.5063 -0.0626 H 1 <0> 0.0863 47 H14 -5.2701 -1.3297 1.0735 H 1 <0> 0.0965 48 H15 -5.3068 -0.1518 -0.2650 H 1 <0> 0.0907 49 H16 -4.5541 -2.4805 -4.4654 H 1 <0> 0.3881 50 H17 -6.6179 -2.5298 -4.0120 H 1 <0> 0.4044 51 H18 -7.2954 1.6820 -3.6427 H 1 <0> 0.4018 52 H19 -8.6242 2.6846 -3.4147 H 1 <0> 0.3861 53 H20 -7.3464 -4.4889 0.5890 H 1 <0> 0.1172 54 H21 -8.1286 -5.3153 -0.7798 H 1 <0> 0.1206 55 H22 -6.5440 -4.5348 -0.9992 H 1 <0> 0.1208 56 H23 -10.0938 -4.0651 -0.7684 H 1 <0> 0.1131 57 H24 -9.5268 -3.3115 0.7412 H 1 <0> 0.1170 58 H25 -10.0451 -2.2918 -0.6226 H 1 <0> 0.1411 59 H26 0.6202 -2.8588 -3.1384 H 1 <0> 0.3916 60 H27 -8.1944 -3.1334 -1.8689 H 1 <0> 0.4296 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 3 40 1 8 3 41 1 9 3 42 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 43 1 14 6 7 ar 15 6 44 1 16 7 8 ar 17 7 36 1 18 8 25 1 19 8 9 ar 20 9 10 1 21 10 11 1 22 10 45 1 23 10 46 1 24 11 12 1 25 11 24 1 26 11 13 1 27 13 14 1 28 13 47 1 29 13 48 1 30 14 15 1 31 14 22 1 32 14 16 1 33 16 17 1 34 16 18 1 35 16 33 1 36 18 19 2 37 18 32 1 38 19 20 1 39 19 29 1 40 20 21 2 41 20 22 1 42 22 23 1 43 22 28 1 44 23 24 2 45 23 27 1 46 24 25 1 47 25 26 2 48 27 49 1 49 28 50 1 50 29 30 2 51 29 31 am 52 31 51 1 53 31 52 1 54 33 34 1 55 33 35 1 56 33 60 1 57 34 53 1 58 34 54 1 59 34 55 1 60 35 56 1 61 35 57 1 62 35 58 1 63 36 59 1 @MOLECULE ZINC14879992 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0856 2.5771 -2.9741 C.3 1 <0> 0.1166 2 N1 0.0861 1.2768 -2.3215 N.pl3 1 <0> -0.6831 3 C2 0.2768 1.2049 -0.8707 C.3 1 <0> 0.1151 4 C3 0.0680 0.1033 -3.0839 C.ar 1 <0> 0.1480 5 C4 1.2529 -0.4010 -3.6103 C.ar 1 <0> -0.0779 6 C5 1.2454 -1.5562 -4.3657 C.ar 1 <0> -0.1576 7 C6 0.0541 -2.2285 -4.5971 C.ar 1 <0> 0.1615 8 C7 -1.1379 -1.7348 -4.0577 C.ar 1 <0> -0.1845 9 C8 -1.1283 -0.5565 -3.3083 C.ar 1 <0> -0.0282 10 C9 -2.4160 0.0120 -2.7770 C.3 1 <0> -0.0720 11 C10 -3.3692 -1.1097 -2.3640 C.3 1 <0> -0.0264 12 H1 -2.8905 -1.6457 -1.5445 H 1 <0> 0.0849 13 C11 -4.6510 -0.5193 -1.8177 C.3 1 <0> -0.0987 14 C12 -5.8797 -0.8473 -2.6493 C.3 1 <0> -0.0448 15 H2 -6.7753 -0.5441 -2.1069 H 1 <0> 0.0950 16 C13 -5.8287 -0.1188 -3.9929 C.3 1 <0> 0.0509 17 H3 -4.9359 -0.4234 -4.5390 H 1 <0> 0.1164 18 C14 -7.0553 -0.4741 -4.7942 C.2 1 <0> 0.3981 19 O1 -7.5041 0.3203 -5.5956 O.2 1 <0> -0.5015 20 C15 -7.6845 -1.7248 -4.6184 C.2 1 <0> -0.4477 21 C16 -8.8334 -2.0320 -5.3634 C.2 1 <0> 0.5416 22 N2 -9.4083 -1.0866 -6.1393 N.pl3 1 <0> -0.8268 23 O2 -9.3621 -3.2666 -5.3052 O.3 1 <0> -0.4211 24 C17 -7.1745 -2.6713 -3.7045 C.2 1 <0> 0.4023 25 O3 -7.7360 -3.7386 -3.5617 O.2 1 <0> -0.4675 26 C18 -5.9293 -2.3603 -2.9106 C.3 1 <0> 0.1087 27 C19 -4.7162 -2.6932 -3.7513 C.2 1 <0> 0.1229 28 O4 -4.8094 -3.5765 -4.7653 O.3 1 <0> -0.4577 29 C20 -3.5529 -2.0875 -3.4779 C.2 1 <0> -0.1923 30 C21 -2.4154 -2.4402 -4.2820 C.2 1 <0> 0.4221 31 O5 -2.5024 -3.3096 -5.1304 O.2 1 <0> -0.4150 32 O6 -5.9248 -3.0875 -1.6805 O.3 1 <0> -0.5163 33 N3 -5.7932 1.3319 -3.7640 N.3 1 <0> -0.5104 34 C22 -5.3982 2.0479 -4.9843 C.3 1 <0> 0.0127 35 C23 -7.0861 1.8177 -3.2637 C.3 1 <0> 0.0049 36 O7 0.0455 -3.3616 -5.3449 O.3 1 <0> -0.4801 37 H4 0.8888 2.9686 -3.2662 H 1 <0> 0.0334 38 H5 -0.7103 2.4596 -3.8596 H 1 <0> 0.0546 39 H6 -0.5632 3.2707 -2.2821 H 1 <0> 0.0599 40 H7 0.2623 2.2111 -0.4520 H 1 <0> 0.0670 41 H8 -0.5257 0.6153 -0.4276 H 1 <0> 0.0423 42 H9 1.2358 0.7347 -0.6532 H 1 <0> 0.0399 43 H10 2.1840 0.1145 -3.4270 H 1 <0> 0.1301 44 H11 2.1683 -1.9371 -4.7777 H 1 <0> 0.1348 45 H12 -2.2020 0.6387 -1.9112 H 1 <0> 0.0932 46 H13 -2.8876 0.6179 -3.5506 H 1 <0> 0.0872 47 H14 -4.8044 -0.8960 -0.8064 H 1 <0> 0.0774 48 H15 -4.5423 0.5642 -1.7696 H 1 <0> 0.0947 49 H16 -9.8437 -1.3388 -6.9685 H 1 <0> 0.4100 50 H17 -9.3855 -0.1559 -5.8669 H 1 <0> 0.4335 51 H18 -10.1513 -3.3827 -5.8517 H 1 <0> 0.4059 52 H19 -6.1864 1.9547 -5.7314 H 1 <0> 0.0547 53 H20 -5.2400 3.1011 -4.7525 H 1 <0> 0.0698 54 H21 -4.4752 1.6191 -5.3745 H 1 <0> 0.0621 55 H22 -7.3214 1.3209 -2.3224 H 1 <0> 0.0677 56 H23 -7.0321 2.8944 -3.1027 H 1 <0> 0.0730 57 H24 -7.8643 1.5982 -3.9947 H 1 <0> 0.0415 58 H25 0.1734 -4.1718 -4.8328 H 1 <0> 0.3920 59 H26 -5.9551 -4.0477 -1.7910 H 1 <0> 0.3873 60 H27 -5.0133 -4.4787 -4.4835 H 1 <0> 0.3964 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 3 40 1 8 3 41 1 9 3 42 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 43 1 14 6 7 ar 15 6 44 1 16 7 8 ar 17 7 36 1 18 8 30 1 19 8 9 ar 20 9 10 1 21 10 11 1 22 10 45 1 23 10 46 1 24 11 12 1 25 11 29 1 26 11 13 1 27 13 14 1 28 13 47 1 29 13 48 1 30 14 15 1 31 14 26 1 32 14 16 1 33 16 17 1 34 16 18 1 35 16 33 1 36 18 19 2 37 18 20 1 38 20 21 2 39 20 24 1 40 21 22 1 41 21 23 1 42 22 49 1 43 22 50 1 44 23 51 1 45 24 25 2 46 24 26 1 47 26 27 1 48 26 32 1 49 27 28 1 50 27 29 2 51 28 60 1 52 29 30 1 53 30 31 2 54 32 59 1 55 33 34 1 56 33 35 1 57 34 52 1 58 34 53 1 59 34 54 1 60 35 55 1 61 35 56 1 62 35 57 1 63 36 58 1 @MOLECULE ZINC14879992 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1065 1.2943 1.0889 C.3 1 <0> 0.1164 2 N1 0.0770 -0.1697 1.1353 N.pl3 1 <0> -0.6831 3 C2 -0.0026 -0.8602 2.4249 C.3 1 <0> 0.1152 4 C3 0.1248 -0.9085 -0.0523 C.ar 1 <0> 0.1482 5 C4 1.3520 -1.3022 -0.5762 C.ar 1 <0> -0.0776 6 C5 1.4102 -2.0289 -1.7483 C.ar 1 <0> -0.1577 7 C6 0.2412 -2.3805 -2.4076 C.ar 1 <0> 0.1616 8 C7 -0.9959 -2.0009 -1.8777 C.ar 1 <0> -0.1849 9 C8 -1.0495 -1.2511 -0.7007 C.ar 1 <0> -0.0278 10 C9 -2.3745 -0.7881 -0.1590 C.3 1 <0> -0.0727 11 C10 -3.4540 -1.8427 -0.4042 C.3 1 <0> -0.0266 12 H1 -3.1652 -2.7281 0.1622 H 1 <0> 0.0850 13 C11 -4.7746 -1.3670 0.1612 C.3 1 <0> -0.0990 14 C12 -5.8505 -1.1551 -0.8906 C.3 1 <0> -0.0459 15 H2 -6.8089 -0.9876 -0.3993 H 1 <0> 0.0954 16 C13 -5.5126 0.0504 -1.7689 C.3 1 <0> 0.0469 17 H3 -4.5563 -0.1165 -2.2645 H 1 <0> 0.1143 18 C14 -6.5936 0.2248 -2.8052 C.2 1 <0> 0.3904 19 O1 -6.8403 1.3315 -3.2400 O.2 1 <0> -0.4703 20 C15 -7.3200 -0.8909 -3.2729 C.2 1 <0> -0.4518 21 C16 -8.3319 -0.7066 -4.2275 C.2 1 <0> 0.5425 22 N2 -9.1285 -1.7411 -4.5760 N.pl3 1 <0> -0.8228 23 O2 -8.5089 0.4990 -4.7954 O.3 1 <0> -0.4188 24 C17 -7.0430 -2.1892 -2.7947 C.2 1 <0> 0.4099 25 O3 -7.6857 -3.1350 -3.2036 O.2 1 <0> -0.5031 26 C18 -5.9450 -2.4030 -1.7815 C.3 1 <0> 0.1149 27 C19 -4.6228 -2.5158 -2.5082 C.2 1 <0> 0.1196 28 O4 -4.5853 -2.8793 -3.8057 O.3 1 <0> -0.4569 29 C20 -3.4930 -2.2379 -1.8439 C.2 1 <0> -0.1876 30 C21 -2.2528 -2.3737 -2.5568 C.2 1 <0> 0.4222 31 O5 -2.2383 -2.7941 -3.6998 O.2 1 <0> -0.4148 32 O6 -6.2079 -3.5676 -0.9963 O.3 1 <0> -0.5150 33 N3 -5.4298 1.2573 -0.9356 N.3 1 <0> -0.5117 34 C22 -4.8473 2.3770 -1.6872 C.3 1 <0> 0.0097 35 C23 -6.7480 1.6153 -0.3951 C.3 1 <0> 0.0065 36 O7 0.2982 -3.0903 -3.5635 O.3 1 <0> -0.4800 37 H4 1.1399 1.6384 1.1306 H 1 <0> 0.0335 38 H5 -0.3538 1.6378 0.1625 H 1 <0> 0.0550 39 H6 -0.4447 1.6959 1.9392 H 1 <0> 0.0601 40 H7 -0.0306 -0.1253 3.2294 H 1 <0> 0.0671 41 H8 -0.9068 -1.4681 2.4563 H 1 <0> 0.0421 42 H9 0.8705 -1.5010 2.5484 H 1 <0> 0.0398 43 H10 2.2646 -1.0374 -0.0629 H 1 <0> 0.1302 44 H11 2.3671 -2.3240 -2.1529 H 1 <0> 0.1349 45 H12 -2.2824 -0.6104 0.9125 H 1 <0> 0.0934 46 H13 -2.6603 0.1404 -0.6533 H 1 <0> 0.0887 47 H14 -5.1312 -2.1044 0.8803 H 1 <0> 0.0769 48 H15 -4.6099 -0.4255 0.6853 H 1 <0> 0.0955 49 H16 -9.3088 -2.4503 -3.9393 H 1 <0> 0.4353 50 H17 -9.5200 -1.7745 -5.4629 H 1 <0> 0.4089 51 H18 -9.2291 0.5282 -5.4400 H 1 <0> 0.4056 52 H19 -5.5349 2.6818 -2.4762 H 1 <0> 0.0600 53 H20 -4.6732 3.2156 -1.0131 H 1 <0> 0.0682 54 H21 -3.9017 2.0644 -2.1301 H 1 <0> 0.0612 55 H22 -7.1256 0.7947 0.2149 H 1 <0> 0.0671 56 H23 -6.6580 2.5121 0.2179 H 1 <0> 0.0723 57 H24 -7.4385 1.8047 -1.2169 H 1 <0> 0.0405 58 H25 0.2813 -4.0489 -3.4376 H 1 <0> 0.3917 59 H26 -6.2767 -4.3826 -1.5122 H 1 <0> 0.3868 60 H27 -4.8918 -3.7815 -3.9705 H 1 <0> 0.3946 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 3 40 1 8 3 41 1 9 3 42 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 43 1 14 6 7 ar 15 6 44 1 16 7 8 ar 17 7 36 1 18 8 30 1 19 8 9 ar 20 9 10 1 21 10 11 1 22 10 45 1 23 10 46 1 24 11 12 1 25 11 29 1 26 11 13 1 27 13 14 1 28 13 47 1 29 13 48 1 30 14 15 1 31 14 26 1 32 14 16 1 33 16 17 1 34 16 18 1 35 16 33 1 36 18 19 2 37 18 20 1 38 20 21 2 39 20 24 1 40 21 22 1 41 21 23 1 42 22 49 1 43 22 50 1 44 23 51 1 45 24 25 2 46 24 26 1 47 26 27 1 48 26 32 1 49 27 28 1 50 27 29 2 51 28 60 1 52 29 30 1 53 30 31 2 54 32 59 1 55 33 34 1 56 33 35 1 57 34 52 1 58 34 53 1 59 34 54 1 60 35 55 1 61 35 56 1 62 35 57 1 63 36 58 1 @MOLECULE ZINC14879992 59 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1674 0.7769 1.2161 C.3 1 <0> 0.1192 2 N1 -0.2515 -0.6719 1.0156 N.pl3 1 <0> -0.6806 3 C2 -0.3774 -1.5651 2.1700 C.3 1 <0> 0.1199 4 C3 -0.2115 -1.2027 -0.2787 C.ar 1 <0> 0.1354 5 C4 1.0088 -1.5508 -0.8493 C.ar 1 <0> -0.1063 6 C5 1.0593 -2.0729 -2.1261 C.ar 1 <0> -0.1627 7 C6 -0.1109 -2.2617 -2.8471 C.ar 1 <0> 0.1373 8 C7 -1.3417 -1.9279 -2.2737 C.ar 1 <0> -0.1429 9 C8 -1.3867 -1.3859 -0.9873 C.ar 1 <0> -0.0338 10 C9 -2.7033 -0.9735 -0.3869 C.3 1 <0> -0.0650 11 C10 -3.8118 -1.9344 -0.8128 C.3 1 <0> 0.0152 12 H1 -3.6306 -2.9137 -0.3699 H 1 <0> 0.0408 13 C11 -5.1591 -1.3966 -0.3209 C.3 1 <0> -0.0977 14 C12 -6.2716 -2.2808 -0.8837 C.3 1 <0> -0.0749 15 H2 -6.0090 -3.3159 -0.6652 H 1 <0> 0.0956 16 C13 -7.5911 -1.9893 -0.1968 C.3 1 <0> 0.0041 17 H3 -7.4296 -1.9374 0.8799 H 1 <0> 0.1373 18 C14 -8.1734 -0.6881 -0.6710 C.2 1 <0> 0.3735 19 O1 -8.8359 -0.0060 0.0834 O.2 1 <0> -0.5290 20 C15 -7.9394 -0.2474 -2.0438 C.2 1 <0> -0.5013 21 C16 -7.0638 -0.9328 -2.8471 C.2 1 <0> 0.3204 22 C17 -6.3450 -2.1371 -2.3868 C.3 1 <0> 0.1296 23 C18 -4.9788 -2.1472 -3.0038 C.2 1 <0> 0.2945 24 O2 -4.8955 -2.2373 -4.3462 O.3 1 <0> -0.6010 25 C19 -3.8451 -2.0638 -2.3124 C.2 1 <0> -0.4906 26 C20 -2.5996 -2.1298 -3.0200 C.2 1 <0> 0.4179 27 O3 -2.5793 -2.3548 -4.2167 O.2 1 <0> -0.4705 28 O4 -7.0402 -3.2757 -2.8991 O.3 1 <0> -0.5828 29 O5 -6.8567 -0.4897 -4.0960 O.3 1 <0> -0.5120 30 C21 -8.6439 0.9344 -2.5660 C.2 1 <0> 0.5839 31 O6 -8.5395 1.2352 -3.7399 O.2 1 <0> -0.5541 32 N2 -9.4048 1.6834 -1.7435 N.am 1 <0> -0.8769 33 N3 -8.5369 -3.0744 -0.4901 N.4 1 <0> -0.3709 34 C22 -7.9716 -4.3525 -0.0374 C.3 1 <0> -0.0464 35 C23 -9.8030 -2.8232 0.2112 C.3 1 <0> -0.0456 36 O7 -0.0610 -2.7685 -4.1057 O.3 1 <0> -0.4774 37 H4 0.8772 1.0685 1.3252 H 1 <0> 0.0285 38 H5 -0.5995 1.2884 0.3561 H 1 <0> 0.0551 39 H6 -0.7172 1.0516 2.1163 H 1 <0> 0.0535 40 H7 -0.3915 -0.9748 3.0863 H 1 <0> 0.0600 41 H8 -1.3038 -2.1339 2.0899 H 1 <0> 0.0393 42 H9 0.4694 -2.2510 2.1928 H 1 <0> 0.0354 43 H10 1.9221 -1.4115 -0.2900 H 1 <0> 0.1176 44 H11 2.0110 -2.3344 -2.5646 H 1 <0> 0.1229 45 H12 -2.6204 -0.9794 0.7000 H 1 <0> 0.0660 46 H13 -2.9517 0.0334 -0.7223 H 1 <0> 0.0712 47 H14 -5.1875 -1.4218 0.7684 H 1 <0> 0.0626 48 H15 -5.2938 -0.3727 -0.6695 H 1 <0> 0.0751 49 H16 -7.1392 -3.2761 -3.8610 H 1 <0> 0.4029 50 H17 -9.4294 1.4881 -0.7937 H 1 <0> 0.4003 51 H18 -9.9278 2.4177 -2.1013 H 1 <0> 0.3766 52 H19 -7.6559 -4.2623 1.0020 H 1 <0> 0.1124 53 H20 -8.7269 -5.1338 -0.1212 H 1 <0> 0.1149 54 H21 -7.1125 -4.6096 -0.6571 H 1 <0> 0.1317 55 H22 -10.2225 -1.8749 -0.1247 H 1 <0> 0.1242 56 H23 -10.5048 -3.6283 -0.0065 H 1 <0> 0.1138 57 H24 -9.6212 -2.7800 1.2850 H 1 <0> 0.1153 58 H25 -0.1159 -3.7332 -4.1437 H 1 <0> 0.3835 59 H26 -8.7052 -3.1143 -1.4842 H 1 <0> 0.4348 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 3 40 1 8 3 41 1 9 3 42 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 43 1 14 6 7 ar 15 6 44 1 16 7 8 ar 17 7 36 1 18 8 26 1 19 8 9 ar 20 9 10 1 21 10 11 1 22 10 45 1 23 10 46 1 24 11 12 1 25 11 25 1 26 11 13 1 27 13 14 1 28 13 47 1 29 13 48 1 30 14 15 1 31 14 22 1 32 14 16 1 33 16 17 1 34 16 18 1 35 16 33 1 36 18 19 2 37 18 20 1 38 20 21 2 39 20 30 1 40 21 22 1 41 21 29 1 42 22 23 1 43 22 28 1 44 23 24 1 45 23 25 2 46 25 26 1 47 26 27 2 48 28 49 1 49 30 31 2 50 30 32 am 51 32 50 1 52 32 51 1 53 33 34 1 54 33 35 1 55 33 59 1 56 34 52 1 57 34 53 1 58 34 54 1 59 35 55 1 60 35 56 1 61 35 57 1 62 36 58 1 @MOLECULE ZINC14879992 59 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.1004 1.4465 0.7209 C.3 1 <0> 0.1153 2 N1 1.2873 0.2399 0.5500 N.pl3 1 <0> -0.6835 3 C2 1.9353 -1.0671 0.4150 C.3 1 <0> 0.1160 4 C3 -0.1086 0.3357 0.5157 C.ar 1 <0> 0.1454 5 C4 -0.7622 0.5206 -0.6985 C.ar 1 <0> -0.0827 6 C5 -2.1383 0.6195 -0.7422 C.ar 1 <0> -0.1602 7 C6 -2.8801 0.5282 0.4266 C.ar 1 <0> 0.1580 8 C7 -2.2299 0.3291 1.6489 C.ar 1 <0> -0.1755 9 C8 -0.8366 0.2407 1.6893 C.ar 1 <0> -0.0231 10 C9 -0.1276 0.0692 3.0065 C.3 1 <0> -0.0749 11 C10 -0.9539 -0.8132 3.9396 C.3 1 <0> -0.0221 12 H1 -1.0189 -1.8168 3.5193 H 1 <0> 0.0845 13 C11 -0.2770 -0.8849 5.3113 C.3 1 <0> -0.1154 14 C12 -1.2287 -1.5913 6.2726 C.3 1 <0> -0.0537 15 H2 -1.5927 -2.4959 5.7854 H 1 <0> 0.0832 16 C13 -0.5387 -1.9940 7.5613 C.3 1 <0> 0.0923 17 H3 0.4034 -2.4859 7.3190 H 1 <0> 0.0513 18 C14 -0.2590 -0.8174 8.4474 C.2 1 <0> 0.3552 19 C15 -0.9377 0.3693 8.3250 C.2 1 <0> -0.5001 20 C16 -1.9542 0.5344 7.2870 C.2 1 <0> 0.3892 21 O1 -2.4032 1.6326 7.0307 O.2 1 <0> -0.5171 22 C17 -2.4288 -0.6849 6.5492 C.3 1 <0> 0.1185 23 C18 -2.9986 -0.2056 5.2412 C.2 1 <0> 0.1742 24 C19 -2.3415 -0.2510 4.0950 C.2 1 <0> -0.2451 25 C20 -3.0026 0.2256 2.9030 C.2 1 <0> 0.4303 26 O2 -4.1791 0.5393 2.9330 O.2 1 <0> -0.4248 27 O3 -4.2416 0.3158 5.2464 O.3 1 <0> -0.4595 28 O4 -3.4164 -1.3810 7.3122 O.3 1 <0> -0.4986 29 C21 -0.6413 1.4805 9.2431 C.2 1 <0> 0.5863 30 O5 0.2718 1.3833 10.0408 O.2 1 <0> -0.5667 31 N2 -1.3817 2.6059 9.2001 N.am 1 <0> -0.8761 32 O6 0.6863 -0.9284 9.3923 O.3 1 <0> -0.6042 33 N3 -1.3972 -2.9404 8.2859 N.3 1 <0> -0.5101 34 C22 -1.5576 -4.1902 7.5307 C.3 1 <0> 0.0269 35 C23 -0.8723 -3.2028 9.6326 C.3 1 <0> 0.0318 36 O7 -4.2331 0.6323 0.3842 O.3 1 <0> -0.4792 37 H4 3.1562 1.1758 0.7231 H 1 <0> 0.0660 38 H5 1.9039 2.1363 -0.0998 H 1 <0> 0.0390 39 H6 1.8460 1.9251 1.6666 H 1 <0> 0.0433 40 H7 2.0626 -1.5131 1.4013 H 1 <0> 0.0366 41 H8 1.3150 -1.7182 -0.2010 H 1 <0> 0.0533 42 H9 2.9103 -0.9422 -0.0559 H 1 <0> 0.0570 43 H10 -0.1898 0.5876 -1.6118 H 1 <0> 0.1278 44 H11 -2.6384 0.7685 -1.6878 H 1 <0> 0.1324 45 H12 0.8436 -0.3954 2.8361 H 1 <0> 0.0901 46 H13 0.0180 1.0459 3.4681 H 1 <0> 0.0849 47 H14 0.6531 -1.4479 5.2339 H 1 <0> 0.0815 48 H15 -0.0694 0.1223 5.6725 H 1 <0> 0.0798 49 H16 -4.9331 -0.3182 5.4809 H 1 <0> 0.3886 50 H17 -4.2289 -0.8771 7.4571 H 1 <0> 0.3664 51 H18 -2.1548 2.6559 8.6164 H 1 <0> 0.3991 52 H19 -1.1413 3.3660 9.7527 H 1 <0> 0.3752 53 H20 -0.5762 -4.6114 7.3125 H 1 <0> 0.0164 54 H21 -2.1345 -4.9009 8.1225 H 1 <0> 0.0630 55 H22 -2.0810 -3.9858 6.5967 H 1 <0> 0.0659 56 H23 -0.9426 -2.2957 10.2330 H 1 <0> 0.0805 57 H24 -1.4553 -3.9952 10.1018 H 1 <0> 0.0524 58 H25 0.1706 -3.5120 9.5621 H 1 <0> 0.0256 59 H26 -4.6889 -0.2119 0.2631 H 1 <0> 0.3897 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 3 40 1 8 3 41 1 9 3 42 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 43 1 14 6 7 ar 15 6 44 1 16 7 8 ar 17 7 36 1 18 8 25 1 19 8 9 ar 20 9 10 1 21 10 11 1 22 10 45 1 23 10 46 1 24 11 12 1 25 11 24 1 26 11 13 1 27 13 14 1 28 13 47 1 29 13 48 1 30 14 15 1 31 14 22 1 32 14 16 1 33 16 17 1 34 16 18 1 35 16 33 1 36 18 19 2 37 18 32 1 38 19 20 1 39 19 29 1 40 20 21 2 41 20 22 1 42 22 23 1 43 22 28 1 44 23 24 2 45 23 27 1 46 24 25 1 47 25 26 2 48 27 49 1 49 28 50 1 50 29 30 2 51 29 31 am 52 31 51 1 53 31 52 1 54 33 34 1 55 33 35 1 56 34 53 1 57 34 54 1 58 34 55 1 59 35 56 1 60 35 57 1 61 35 58 1 62 36 59 1 @MOLECULE ZINC15831592 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0627 1.3887 -0.7766 C.ar 1 <0> -0.1440 2 C2 1.2120 2.0863 -0.5344 C.ar 1 <0> -0.1155 3 C3 2.3891 1.3584 -0.2790 C.ar 1 <0> -0.0002 4 C4 3.6082 2.0065 -0.0210 C.ar 1 <0> -0.1989 5 C5 4.7268 1.2691 0.2222 C.ar 1 <0> 0.0371 6 C6 4.6816 -0.1226 0.2189 C.ar 1 <0> -0.3016 7 C7 3.5149 -0.7881 -0.0278 C.ar 1 <0> 0.3365 8 C8 2.3355 -0.0571 -0.2835 C.ar 1 <0> 0.0479 9 N1 1.1786 -0.6784 -0.5277 N.ar 1 <0> -0.4121 10 C9 0.0798 -0.0041 -0.7660 C.ar 1 <0> 0.0553 11 O1 3.4901 -2.1463 -0.0274 O.3 1 <0> -0.6276 12 N2 3.6769 3.4852 -0.0140 N.pl3 1 <0> 0.0711 13 O2 4.6486 4.0474 -0.4628 O.2 1 <0> -0.2094 14 O3 2.7612 4.1307 0.4404 O.3 1 <0> -0.2099 15 H1 -0.8591 1.9165 -0.9718 H 1 <0> 0.1295 16 H2 1.2172 3.1663 -0.5390 H 1 <0> 0.1426 17 H3 5.6625 1.7708 0.4202 H 1 <0> 0.1226 18 H4 5.5832 -0.6844 0.4140 H 1 <0> 0.1267 19 H5 -0.8363 -0.5426 -0.9588 H 1 <0> 0.1500 @BOND 1 1 10 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 17 1 12 6 7 ar 13 6 18 1 14 7 8 ar 15 7 11 1 16 8 9 ar 17 9 10 ar 18 10 19 1 19 12 13 2 20 12 14 1 @MOLECULE ZINC15831592 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0627 1.3887 -0.7766 C.ar 1 <0> -0.1429 2 C2 1.2120 2.0863 -0.5344 C.ar 1 <0> -0.0709 3 C3 2.3891 1.3584 -0.2790 C.ar 1 <0> -0.0558 4 C4 3.6082 2.0065 -0.0210 C.ar 1 <0> -0.0407 5 C5 4.7268 1.2691 0.2222 C.ar 1 <0> -0.0126 6 C6 4.6816 -0.1226 0.2189 C.ar 1 <0> -0.1470 7 C7 3.5149 -0.7881 -0.0278 C.ar 1 <0> 0.1991 8 C8 2.3355 -0.0571 -0.2835 C.ar 1 <0> 0.1012 9 N1 1.1786 -0.6784 -0.5277 N.ar 1 <0> -0.4492 10 C9 0.0798 -0.0041 -0.7660 C.ar 1 <0> 0.1376 11 O1 3.4901 -2.1463 -0.0274 O.3 1 <0> -0.4728 12 N2 3.6769 3.4852 -0.0140 N.pl3 1 <0> 0.0318 13 O2 4.6486 4.0474 -0.4628 O.2 1 <0> -0.1417 14 O3 2.7612 4.1307 0.4404 O.3 1 <0> -0.1521 15 H1 -0.8591 1.9165 -0.9718 H 1 <0> 0.1530 16 H2 1.2172 3.1663 -0.5390 H 1 <0> 0.1600 17 H3 5.6625 1.7708 0.4202 H 1 <0> 0.1596 18 H4 5.5832 -0.6844 0.4140 H 1 <0> 0.1632 19 H5 -0.8363 -0.5426 -0.9588 H 1 <0> 0.1734 20 H6 3.2982 -2.5359 0.8366 H 1 <0> 0.4068 @BOND 1 1 10 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 17 1 12 6 7 ar 13 6 18 1 14 7 8 ar 15 7 11 1 16 8 9 ar 17 9 10 ar 18 10 19 1 19 11 20 1 20 12 13 2 21 12 14 1 @MOLECULE ZINC17653974 40 41 0 0 0 SMALL USER_CHARGES N-[[2,5-dichloro-4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]carbamoyl]-2,6-difluoro-benzamide @ATOM 1 C1 1.0616 4.2590 -0.2681 C.ar 1 <0> -0.0347 2 C2 2.1094 3.5985 -0.8835 C.ar 1 <0> -0.1614 3 C3 2.1453 2.2169 -0.9018 C.ar 1 <0> 0.1695 4 C4 1.1174 1.4864 -0.2949 C.ar 1 <0> -0.2115 5 C5 0.0584 2.1631 0.3207 C.ar 1 <0> 0.1693 6 C6 0.0415 3.5451 0.3342 C.ar 1 <0> -0.1613 7 F1 -0.9421 1.4676 0.9043 F 1 <0> -0.1182 8 C7 1.1470 0.0122 -0.3093 C.2 1 <0> 0.5782 9 O1 1.6934 -0.5935 0.5918 O.2 1 <0> -0.4316 10 N1 0.5682 -0.6636 -1.3216 N.am 1 <0> -0.6777 11 C8 0.5952 -2.0110 -1.3348 C.2 1 <0> 0.7019 12 O2 1.1416 -2.6168 -0.4337 O.2 1 <0> -0.5021 13 N2 0.0163 -2.6868 -2.3471 N.am 1 <0> -0.6713 14 C9 0.1252 -4.0830 -2.4105 C.ar 1 <0> 0.1670 15 C10 0.1406 -4.8321 -1.2419 C.ar 1 <0> -0.0660 16 C11 0.2480 -6.2083 -1.3051 C.ar 1 <0> -0.0219 17 C12 0.3406 -6.8418 -2.5371 C.ar 1 <0> 0.1115 18 C13 0.3253 -6.0942 -3.7046 C.ar 1 <0> -0.1504 19 C14 0.2122 -4.7179 -3.6430 C.ar 1 <0> -0.0213 20 Cl1 0.1859 -3.7825 -5.1052 Cl 1 <0> -0.0362 21 O3 0.4458 -8.1963 -2.5986 O.3 1 <0> -0.2831 22 C15 0.5372 -8.7815 -3.8991 C.3 1 <0> 0.4169 23 C16 0.6481 -10.3018 -3.7676 C.3 1 <0> 0.0470 24 H1 1.5396 -10.5527 -3.1928 H 1 <0> 0.1766 25 C17 0.7459 -10.9283 -5.1600 C.3 1 <0> 0.4412 26 F2 1.8782 -10.4331 -5.8157 F 1 <0> -0.1542 27 F3 0.8473 -12.3185 -5.0398 F 1 <0> -0.1523 28 F4 -0.3983 -10.6063 -5.8978 F 1 <0> -0.1561 29 F5 -0.4842 -10.7970 -3.1120 F 1 <0> -0.1349 30 F6 -0.6070 -8.4595 -4.6368 F 1 <0> -0.1620 31 F7 1.6695 -8.2863 -4.5548 F 1 <0> -0.1607 32 Cl2 0.2677 -7.1453 0.1562 Cl 1 <0> -0.0240 33 F8 3.1692 1.5737 -1.5042 F 1 <0> -0.1180 34 H2 1.0396 5.3387 -0.2581 H 1 <0> 0.1545 35 H3 2.9018 4.1639 -1.3513 H 1 <0> 0.1549 36 H4 -0.7727 4.0690 0.8127 H 1 <0> 0.1550 37 H5 0.1321 -0.1802 -2.0407 H 1 <0> 0.4160 38 H6 -0.4756 -2.2071 -3.0317 H 1 <0> 0.4164 39 H7 0.0689 -4.3394 -0.2835 H 1 <0> 0.1762 40 H8 0.3974 -6.5876 -4.6626 H 1 <0> 0.1588 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 2 35 1 6 3 4 ar 7 3 33 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 36 1 13 8 9 2 14 8 10 am 15 10 11 am 16 10 37 1 17 11 12 2 18 11 13 am 19 13 14 1 20 13 38 1 21 14 19 ar 22 14 15 ar 23 15 16 ar 24 15 39 1 25 16 17 ar 26 16 32 1 27 17 18 ar 28 17 21 1 29 18 19 ar 30 18 40 1 31 19 20 1 32 21 22 1 33 22 23 1 34 22 30 1 35 22 31 1 36 23 24 1 37 23 25 1 38 23 29 1 39 25 26 1 40 25 27 1 41 25 28 1 @MOLECULE ZINC17921108 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.6674 0.8248 -0.8884 C.3 1 <0> -0.1574 2 C2 2.2664 -0.3573 -0.0037 C.3 1 <0> 0.0495 3 O1 2.5023 -1.5794 -0.7059 O.3 1 <0> -0.3017 4 C3 2.1967 -2.7338 -0.0557 C.ar 1 <0> 0.1682 5 C4 1.6754 -2.6879 1.2293 C.ar 1 <0> -0.1841 6 C5 1.3648 -3.8583 1.8915 C.ar 1 <0> -0.0999 7 C6 1.5747 -5.0856 1.2690 C.ar 1 <0> 0.0048 8 C7 2.0975 -5.1291 -0.0206 C.ar 1 <0> -0.0519 9 C8 2.4015 -3.9557 -0.6805 C.ar 1 <0> -0.1258 10 N1 1.2645 -6.2608 1.9311 N.pl3 1 <0> -0.5533 11 C9 1.6572 -6.4388 3.1855 C.cat 1 <0> 0.5127 12 C10 1.1803 -7.6396 3.9612 C.3 1 <0> -0.1631 13 N2 2.4697 -5.5599 3.7571 N.pl3 1 <0> -0.5875 14 C11 3.3853 -5.9794 4.7066 C.ar 1 <0> 0.0425 15 C12 3.9152 -7.2652 4.6439 C.ar 1 <0> -0.0859 16 C13 4.8280 -7.6812 5.5918 C.ar 1 <0> -0.1262 17 C14 5.2173 -6.8191 6.6070 C.ar 1 <0> 0.1601 18 C15 4.6903 -5.5372 6.6719 C.ar 1 <0> -0.1855 19 C16 3.7822 -5.1143 5.7225 C.ar 1 <0> -0.0656 20 O2 6.1164 -7.2314 7.5400 O.3 1 <0> -0.3046 21 C17 6.4727 -6.2928 8.5569 C.3 1 <0> 0.0503 22 C18 7.4871 -6.9315 9.5077 C.3 1 <0> -0.1568 23 H1 2.0750 0.8113 -1.8033 H 1 <0> 0.0716 24 H2 2.4875 1.7569 -0.3527 H 1 <0> 0.0866 25 H3 3.7254 0.7484 -1.1394 H 1 <0> 0.0711 26 H4 2.8588 -0.3438 0.9112 H 1 <0> 0.0688 27 H5 1.2085 -0.2809 0.2473 H 1 <0> 0.0699 28 H6 1.5128 -1.7355 1.7119 H 1 <0> 0.1494 29 H7 0.9597 -3.8220 2.8920 H 1 <0> 0.1343 30 H8 2.2611 -6.0800 -0.5057 H 1 <0> 0.1502 31 H9 2.8030 -3.9887 -1.6826 H 1 <0> 0.1546 32 H10 0.1528 -7.8696 3.6793 H 1 <0> 0.1267 33 H11 1.8186 -8.4941 3.7368 H 1 <0> 0.1318 34 H12 1.2244 -7.4235 5.0287 H 1 <0> 0.1261 35 H13 2.4222 -4.6232 3.5098 H 1 <0> 0.4299 36 H14 3.6120 -7.9368 3.8543 H 1 <0> 0.1396 37 H15 5.2394 -8.6786 5.5436 H 1 <0> 0.1510 38 H16 4.9946 -4.8682 7.4633 H 1 <0> 0.1470 39 H17 3.3762 -4.1147 5.7705 H 1 <0> 0.1397 40 H18 6.9129 -5.4082 8.0968 H 1 <0> 0.0687 41 H19 5.5815 -6.0065 9.1154 H 1 <0> 0.0690 42 H20 7.7588 -6.2156 10.2834 H 1 <0> 0.0856 43 H21 7.0469 -7.8161 9.9678 H 1 <0> 0.0705 44 H22 8.3783 -7.2178 8.9492 H 1 <0> 0.0704 45 H23 0.7599 -6.9542 1.4779 H 1 <0> 0.4488 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 28 1 13 6 7 ar 14 6 29 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 30 1 19 9 31 1 20 10 11 2 21 10 45 1 22 11 13 1 23 11 12 1 24 12 33 1 25 12 32 1 26 12 34 1 27 13 14 1 28 13 35 1 29 14 19 ar 30 14 15 ar 31 15 16 ar 32 15 36 1 33 16 17 ar 34 16 37 1 35 17 18 ar 36 17 20 1 37 18 19 ar 38 18 38 1 39 19 39 1 40 20 21 1 41 21 22 1 42 21 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 22 44 1 @MOLECULE ZINC17921108 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.2920 0.5220 -4.9486 C.3 1 <0> -0.1573 2 C2 -2.6726 -0.8726 -4.8375 C.3 1 <0> 0.0503 3 O1 -2.1569 -1.0610 -3.5181 O.3 1 <0> -0.3038 4 C3 -1.5685 -2.2572 -3.2503 C.ar 1 <0> 0.1675 5 C4 -1.4855 -3.2255 -4.2407 C.ar 1 <0> -0.1911 6 C5 -0.8892 -4.4406 -3.9712 C.ar 1 <0> -0.0747 7 C6 -0.3703 -4.6943 -2.7045 C.ar 1 <0> 0.0199 8 C7 -0.4544 -3.7210 -1.7126 C.ar 1 <0> -0.0561 9 C8 -1.0470 -2.5055 -1.9886 C.ar 1 <0> -0.1318 10 N1 0.2279 -5.9122 -2.4316 N.pl3 1 <0> -0.5728 11 C9 1.1540 -6.3944 -3.2496 C.cat 1 <0> 0.5124 12 N2 1.5703 -7.6467 -3.1157 N.pl3 1 <0> -0.5624 13 C10 0.9529 -8.4876 -2.2061 C.ar 1 <0> 0.0067 14 C11 -0.4265 -8.4288 -2.0270 C.ar 1 <0> -0.1054 15 C12 -1.0397 -9.2684 -1.1194 C.ar 1 <0> -0.1229 16 C13 -0.2826 -10.1702 -0.3853 C.ar 1 <0> 0.1660 17 C14 1.0923 -10.2304 -0.5616 C.ar 1 <0> -0.1852 18 C15 1.7095 -9.3976 -1.4729 C.ar 1 <0> -0.0545 19 O2 -0.8891 -10.9960 0.5086 O.3 1 <0> -0.3028 20 C16 -0.0496 -11.8996 1.2303 C.3 1 <0> 0.0494 21 C17 -0.9038 -12.7405 2.1810 C.3 1 <0> -0.1570 22 C18 1.7334 -5.5194 -4.3312 C.3 1 <0> -0.1714 23 H1 -4.1013 0.6188 -4.2250 H 1 <0> 0.0707 24 H2 -2.5306 1.2750 -4.7452 H 1 <0> 0.0706 25 H3 -3.6853 0.6657 -5.9550 H 1 <0> 0.0858 26 H4 -3.4339 -1.6256 -5.0410 H 1 <0> 0.0691 27 H5 -1.8632 -0.9695 -5.5611 H 1 <0> 0.0691 28 H6 -1.8883 -3.0282 -5.2232 H 1 <0> 0.1477 29 H7 -0.8255 -5.1942 -4.7422 H 1 <0> 0.1397 30 H8 -0.0525 -3.9154 -0.7292 H 1 <0> 0.1446 31 H9 -1.1086 -1.7485 -1.2208 H 1 <0> 0.1513 32 H10 -1.0161 -7.7266 -2.5976 H 1 <0> 0.1420 33 H11 -2.1098 -9.2232 -0.9801 H 1 <0> 0.1530 34 H12 1.6795 -10.9329 0.0111 H 1 <0> 0.1500 35 H13 2.7791 -9.4484 -1.6135 H 1 <0> 0.1458 36 H14 0.4660 -12.5554 0.5288 H 1 <0> 0.0704 37 H15 0.6838 -11.3338 1.8050 H 1 <0> 0.0700 38 H16 -1.4195 -12.0847 2.8826 H 1 <0> 0.0707 39 H17 -1.6372 -13.3063 1.6064 H 1 <0> 0.0710 40 H18 -0.2635 -13.4297 2.7315 H 1 <0> 0.0869 41 H19 2.5440 -4.9193 -3.9177 H 1 <0> 0.1354 42 H20 2.1185 -6.1444 -5.1368 H 1 <0> 0.1215 43 H21 0.9568 -4.8615 -4.7212 H 1 <0> 0.1304 44 H22 2.3073 -7.9731 -3.6552 H 1 <0> 0.4489 45 H23 -0.0302 -6.4132 -1.6421 H 1 <0> 0.4327 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 28 1 13 6 7 ar 14 6 29 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 30 1 19 9 31 1 20 10 11 2 21 10 45 1 22 11 12 1 23 11 22 1 24 12 13 1 25 12 44 1 26 13 18 ar 27 13 14 ar 28 14 15 ar 29 14 32 1 30 15 16 ar 31 15 33 1 32 16 17 ar 33 16 19 1 34 17 18 ar 35 17 34 1 36 18 35 1 37 19 20 1 38 20 21 1 39 20 36 1 40 20 37 1 41 21 38 1 42 21 39 1 43 21 40 1 44 22 41 1 45 22 42 1 46 22 43 1 @MOLECULE ZINC17921108 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0495 1.7061 0.7604 C.3 1 <0> -0.1533 2 C2 0.1902 0.2084 0.5594 C.3 1 <0> 0.0547 3 O1 0.2423 -0.4405 1.8315 O.3 1 <0> -0.3172 4 C3 0.4505 -1.7843 1.8309 C.ar 1 <0> 0.1150 5 C4 0.6070 -2.4610 0.6302 C.ar 1 <0> -0.1914 6 C5 0.8190 -3.8255 0.6287 C.ar 1 <0> -0.1077 7 C6 0.8754 -4.5203 1.8299 C.ar 1 <0> 0.1192 8 C7 0.7187 -3.8420 3.0315 C.ar 1 <0> -0.0667 9 C8 0.5121 -2.4767 3.0314 C.ar 1 <0> -0.1344 10 N1 1.0898 -5.9037 1.8293 N.pl3 1 <0> -0.6492 11 C9 1.8516 -6.4792 2.8117 C.2 1 <0> 0.4102 12 N2 2.4673 -5.7303 3.6809 N.2 1 <0> -0.5642 13 C10 3.3296 -6.2965 4.5859 C.ar 1 <0> 0.0941 14 C11 4.4112 -7.0572 4.1402 C.ar 1 <0> -0.1186 15 C12 5.2759 -7.6242 5.0530 C.ar 1 <0> -0.1325 16 C13 5.0711 -7.4394 6.4133 C.ar 1 <0> 0.1105 17 C14 3.9962 -6.6837 6.8607 C.ar 1 <0> -0.1893 18 C15 3.1305 -6.1082 5.9542 C.ar 1 <0> -0.0861 19 O2 5.9253 -8.0003 7.3099 O.3 1 <0> -0.3179 20 C16 5.6560 -7.7701 8.6942 C.3 1 <0> 0.0547 21 C17 6.7157 -8.4743 9.5439 C.3 1 <0> -0.1531 22 C18 1.9771 -7.9792 2.8865 C.3 1 <0> -0.1595 23 H1 0.7638 2.1283 1.3506 H 1 <0> 0.0665 24 H2 -0.0892 2.2011 -0.2099 H 1 <0> 0.0783 25 H3 -0.9939 1.8559 1.2836 H 1 <0> 0.0664 26 H4 -0.6231 -0.2137 -0.0308 H 1 <0> 0.0612 27 H5 1.1346 0.0586 0.0362 H 1 <0> 0.0610 28 H6 0.5627 -1.9206 -0.3039 H 1 <0> 0.1291 29 H7 0.9404 -4.3523 -0.3063 H 1 <0> 0.1255 30 H8 0.7625 -4.3816 3.9661 H 1 <0> 0.1408 31 H9 0.3946 -1.9484 3.9660 H 1 <0> 0.1316 32 H10 0.6990 -6.4548 1.1333 H 1 <0> 0.4173 33 H11 4.5708 -7.2021 3.0820 H 1 <0> 0.1245 34 H12 6.1132 -8.2131 4.7088 H 1 <0> 0.1297 35 H13 3.8400 -6.5425 7.9200 H 1 <0> 0.1285 36 H14 2.2969 -5.5167 6.3029 H 1 <0> 0.1261 37 H15 5.6811 -6.6992 8.8961 H 1 <0> 0.0614 38 H16 4.6704 -8.1637 8.9430 H 1 <0> 0.0611 39 H17 6.5102 -8.2987 10.5999 H 1 <0> 0.0785 40 H18 6.6906 -9.5451 9.3420 H 1 <0> 0.0662 41 H19 7.7013 -8.0807 9.2952 H 1 <0> 0.0664 42 H20 2.8122 -8.3052 2.2665 H 1 <0> 0.0902 43 H21 2.1534 -8.2779 3.9198 H 1 <0> 0.0909 44 H22 1.0565 -8.4391 2.5272 H 1 <0> 0.0812 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 28 1 13 6 7 ar 14 6 29 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 30 1 19 9 31 1 20 10 11 1 21 10 32 1 22 11 12 2 23 11 22 1 24 12 13 1 25 13 18 ar 26 13 14 ar 27 14 15 ar 28 14 33 1 29 15 16 ar 30 15 34 1 31 16 17 ar 32 16 19 1 33 17 18 ar 34 17 35 1 35 18 36 1 36 19 20 1 37 20 21 1 38 20 37 1 39 20 38 1 40 21 39 1 41 21 40 1 42 21 41 1 43 22 42 1 44 22 43 1 45 22 44 1 @MOLECULE ZINC17921108 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3215 0.5527 -0.4841 C.3 1 <0> -0.1529 2 C2 -1.0694 -0.9345 -0.2280 C.3 1 <0> 0.0541 3 O1 -0.2249 -1.0846 0.9149 O.3 1 <0> -0.3169 4 C3 0.0985 -2.3533 1.2810 C.ar 1 <0> 0.1101 5 C4 -0.3845 -3.4293 0.5491 C.ar 1 <0> -0.1842 6 C5 -0.0584 -4.7179 0.9170 C.ar 1 <0> -0.0843 7 C6 0.7582 -4.9392 2.0267 C.ar 1 <0> 0.0798 8 C7 1.2417 -3.8548 2.7599 C.ar 1 <0> -0.1395 9 C8 0.9153 -2.5690 2.3823 C.ar 1 <0> -0.1267 10 N1 1.0846 -6.2199 2.3963 N.2 1 <0> -0.5431 11 C9 2.3345 -6.5635 2.5193 C.2 1 <0> 0.4109 12 C10 2.6923 -7.9248 3.0577 C.3 1 <0> -0.1096 13 N2 3.3244 -5.6874 2.1594 N.pl3 1 <0> -0.6956 14 C11 4.5760 -6.1710 1.7601 C.ar 1 <0> 0.1263 15 C12 4.6729 -7.3941 1.1094 C.ar 1 <0> -0.1144 16 C13 5.9078 -7.8702 0.7155 C.ar 1 <0> -0.1207 17 C14 7.0513 -7.1271 0.9695 C.ar 1 <0> 0.1101 18 C15 6.9554 -5.9056 1.6199 C.ar 1 <0> -0.1780 19 C16 5.7207 -5.4254 2.0094 C.ar 1 <0> -0.1118 20 O2 8.2670 -7.5967 0.5813 O.3 1 <0> -0.3159 21 C17 9.4020 -6.7797 0.8750 C.3 1 <0> 0.0541 22 C18 10.6707 -7.4673 0.3665 C.3 1 <0> -0.1536 23 H1 -0.3719 1.0562 -0.6653 H 1 <0> 0.0664 24 H2 -1.9656 0.6672 -1.3559 H 1 <0> 0.0791 25 H3 -1.8065 0.9942 0.3865 H 1 <0> 0.0668 26 H4 -2.0190 -1.4380 -0.0468 H 1 <0> 0.0621 27 H5 -0.5844 -1.3760 -1.0987 H 1 <0> 0.0613 28 H6 -1.0167 -3.2572 -0.3094 H 1 <0> 0.1305 29 H7 -0.4348 -5.5546 0.3472 H 1 <0> 0.1283 30 H8 1.8737 -4.0220 3.6195 H 1 <0> 0.1261 31 H9 1.2924 -1.7291 2.9468 H 1 <0> 0.1322 32 H10 1.9476 -8.2323 3.7919 H 1 <0> 0.0951 33 H11 2.7148 -8.6447 2.2396 H 1 <0> 0.0913 34 H12 3.6732 -7.8820 3.5311 H 1 <0> 0.0850 35 H13 3.1580 -4.7320 2.1812 H 1 <0> 0.4100 36 H14 3.7827 -7.9729 0.9118 H 1 <0> 0.1352 37 H15 5.9834 -8.8215 0.2097 H 1 <0> 0.1363 38 H16 7.8463 -5.3279 1.8176 H 1 <0> 0.1319 39 H17 5.6458 -4.4722 2.5117 H 1 <0> 0.1275 40 H18 9.2908 -5.8131 0.3837 H 1 <0> 0.0617 41 H19 9.4751 -6.6332 1.9527 H 1 <0> 0.0622 42 H20 10.5975 -7.6138 -0.7111 H 1 <0> 0.0668 43 H21 11.5364 -6.8442 0.5906 H 1 <0> 0.0790 44 H22 10.7818 -8.4340 0.8579 H 1 <0> 0.0670 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 28 1 13 6 7 ar 14 6 29 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 30 1 19 9 31 1 20 10 11 2 21 11 13 1 22 11 12 1 23 12 33 1 24 12 32 1 25 12 34 1 26 13 14 1 27 13 35 1 28 14 19 ar 29 14 15 ar 30 15 16 ar 31 15 36 1 32 16 17 ar 33 16 37 1 34 17 18 ar 35 17 20 1 36 18 19 ar 37 18 38 1 38 19 39 1 39 20 21 1 40 21 22 1 41 21 40 1 42 21 41 1 43 22 42 1 44 22 43 1 45 22 44 1 @MOLECULE ZINC18274777 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1938 1.4701 0.6085 C.3 1 <0> -0.1738 2 C2 -2.1691 -0.0367 0.6077 C.2 1 <0> 0.5100 3 O1 -3.0611 -0.6582 1.1456 O.2 1 <0> -0.5253 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.6760 5 C3 -1.0811 -2.0905 0.0916 C.ar 1 <0> 0.1315 6 C4 0.1554 -2.7160 0.1778 C.ar 1 <0> -0.1278 7 C5 0.2283 -4.0925 0.2593 C.ar 1 <0> -0.1267 8 C6 -0.9336 -4.8504 0.2546 C.ar 1 <0> 0.0907 9 C7 -2.1693 -4.2261 0.1680 C.ar 1 <0> -0.1267 10 C8 -2.2439 -2.8493 0.0927 C.ar 1 <0> -0.1043 11 O2 -0.8611 -6.2059 0.3344 O.3 1 <0> -0.4991 12 H1 -3.0822 1.8186 1.1352 H 1 <0> 0.0977 13 H2 -1.3026 1.8478 1.1098 H 1 <0> 0.0926 14 H3 -2.2144 1.8337 -0.4188 H 1 <0> 0.0926 15 H4 -0.4783 -0.1997 -0.4782 H 1 <0> 0.4131 16 H5 1.0601 -2.1261 0.1808 H 1 <0> 0.1308 17 H6 1.1901 -4.5792 0.3264 H 1 <0> 0.1337 18 H7 -3.0735 -4.8168 0.1636 H 1 <0> 0.1330 19 H8 -3.2062 -2.3631 0.0301 H 1 <0> 0.1433 20 H9 -0.8763 -6.5480 1.2387 H 1 <0> 0.3908 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 15 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 16 1 13 7 8 ar 14 7 17 1 15 8 9 ar 16 8 11 1 17 9 10 ar 18 9 18 1 19 10 19 1 20 11 20 1 @MOLECULE ZINC24044436 76 80 0 0 0 SMALL USER_CHARGES 1-[5-tert-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea @ATOM 1 C1 3.3307 9.5387 -0.3298 C.3 1 <0> -0.1193 2 C2 2.0898 8.6848 -0.2813 C.ar 1 <0> -0.0892 3 C3 0.9612 9.0673 -0.9828 C.ar 1 <0> -0.0934 4 C4 -0.1775 8.2868 -0.9403 C.ar 1 <0> -0.1062 5 C5 -0.1884 7.1174 -0.1919 C.ar 1 <0> 0.1564 6 C6 0.9444 6.7392 0.5163 C.ar 1 <0> -0.1500 7 C7 2.0821 7.5207 0.4649 C.ar 1 <0> -0.0924 8 N1 -1.3424 6.3233 -0.1469 N.pl3 1 <0> -0.3448 9 C8 -1.3788 4.9645 -0.0790 C.2 1 <0> 0.3309 10 C9 -2.6878 4.5925 -0.0483 C.2 1 <0> -0.2629 11 C10 -3.4651 5.7529 -0.1047 C.2 1 <0> 0.1115 12 N2 -2.6643 6.7861 -0.1672 N.2 1 <0> -0.2779 13 C11 -4.9712 5.8052 -0.0954 C.3 1 <0> 0.0134 14 C12 -5.4824 5.5257 1.3193 C.3 1 <0> -0.1388 15 C13 -5.4360 7.1933 -0.5406 C.3 1 <0> -0.1390 16 C14 -5.5242 4.7499 -1.0553 C.3 1 <0> -0.1399 17 N3 -0.2771 4.1104 -0.0417 N.am 1 <0> -0.6731 18 C15 -0.4603 2.7771 0.0314 C.2 1 <0> 0.7165 19 O1 -1.5862 2.3190 0.0649 O.2 1 <0> -0.5445 20 N4 0.6045 1.9516 0.0675 N.am 1 <0> -0.6819 21 C16 0.4162 0.5655 0.0407 C.ar 1 <0> 0.1254 22 C17 -0.6813 0.0024 0.6542 C.ar 1 <0> -0.0743 23 C18 -0.8835 -1.3742 0.6299 C.ar 1 <0> -0.2061 24 C19 0.0048 -2.2051 0.0082 C.ar 1 <0> 0.1395 25 C20 1.1426 -1.6672 -0.6254 C.ar 1 <0> -0.0565 26 C21 1.3517 -0.2661 -0.6096 C.ar 1 <0> -0.0251 27 C22 2.4862 0.2686 -1.2409 C.ar 1 <0> -0.1232 28 C23 3.3687 -0.5639 -1.8588 C.ar 1 <0> -0.0971 29 C24 3.1636 -1.9422 -1.8742 C.ar 1 <0> -0.1313 30 C25 2.0750 -2.4951 -1.2724 C.ar 1 <0> -0.0739 31 O2 -0.2080 -3.5475 0.0012 O.3 1 <0> -0.2916 32 C26 -1.3823 -4.0216 0.6634 C.3 1 <0> 0.0605 33 C27 -1.4510 -5.5459 0.5508 C.3 1 <0> 0.0539 34 N5 -0.3065 -6.1409 1.2538 N.3 1 <0> -0.5287 35 C28 -0.1978 -7.5776 0.9617 C.3 1 <0> 0.0167 36 C29 1.0390 -8.1436 1.6645 C.3 1 <0> 0.0615 37 O3 0.9456 -7.8818 3.0674 O.3 1 <0> -0.3849 38 C30 0.8389 -6.4921 3.3879 C.3 1 <0> 0.0625 39 C31 -0.3999 -5.9094 2.7026 C.3 1 <0> 0.0120 40 H1 3.1476 10.4156 -0.9682 H 1 <0> 0.0687 41 H2 4.1639 8.9515 -0.7434 H 1 <0> 0.0732 42 H3 3.5863 9.8722 0.6868 H 1 <0> 0.0734 43 H4 0.9703 9.9770 -1.5648 H 1 <0> 0.1335 44 H5 -1.0587 8.5861 -1.4884 H 1 <0> 0.1355 45 H6 0.9374 5.8324 1.1029 H 1 <0> 0.1262 46 H7 2.9651 7.2245 1.0118 H 1 <0> 0.1343 47 H8 -3.0598 3.5802 0.0092 H 1 <0> 0.1784 48 H9 -6.5817 5.5639 1.3261 H 1 <0> 0.0656 49 H10 -5.0849 6.2845 2.0094 H 1 <0> 0.0565 50 H11 -5.1481 4.5278 1.6395 H 1 <0> 0.0614 51 H12 -6.5353 7.2315 -0.5338 H 1 <0> 0.0604 52 H13 -5.0684 7.3943 -1.5577 H 1 <0> 0.0568 53 H14 -5.0385 7.9519 0.1496 H 1 <0> 0.0614 54 H15 -6.6235 4.7882 -1.0484 H 1 <0> 0.0647 55 H16 -5.1900 3.7520 -0.7351 H 1 <0> 0.0637 56 H17 -5.1566 4.9509 -2.0724 H 1 <0> 0.0570 57 H18 0.7414 4.5248 -0.0719 H 1 <0> 0.4294 58 H19 1.6215 2.3677 0.1180 H 1 <0> 0.4280 59 H20 -1.3959 0.6376 1.1566 H 1 <0> 0.1450 60 H21 -1.7537 -1.7925 1.1139 H 1 <0> 0.1296 61 H22 2.6580 1.3348 -1.2361 H 1 <0> 0.1222 62 H23 4.2405 -0.1501 -2.3437 H 1 <0> 0.1243 63 H24 3.8790 -2.5810 -2.3706 H 1 <0> 0.1250 64 H25 1.9286 -3.5650 -1.2926 H 1 <0> 0.1353 65 H26 -1.3465 -3.7335 1.7244 H 1 <0> 0.0659 66 H27 -2.2726 -3.5787 0.1931 H 1 <0> 0.0716 67 H28 -2.3868 -5.9052 1.0039 H 1 <0> 0.0605 68 H29 -1.4216 -5.8370 -0.5096 H 1 <0> 0.0912 69 H30 -1.0977 -8.0949 1.3258 H 1 <0> 0.0437 70 H31 -0.1044 -7.7249 -0.1244 H 1 <0> 0.0891 71 H32 1.0925 -9.2291 1.4949 H 1 <0> 0.1001 72 H33 1.9424 -7.6643 1.2595 H 1 <0> 0.0618 73 H34 0.7475 -6.3731 4.4776 H 1 <0> 0.0994 74 H35 1.7375 -5.9645 3.0355 H 1 <0> 0.0616 75 H36 -0.4553 -4.8284 2.8983 H 1 <0> 0.0869 76 H37 -1.3031 -6.3997 3.0948 H 1 <0> 0.0443 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 43 1 9 4 5 ar 10 4 44 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 45 1 15 7 46 1 16 8 12 1 17 8 9 1 18 9 10 2 19 9 17 1 20 10 11 1 21 10 47 1 22 11 12 2 23 11 13 1 24 13 14 1 25 13 15 1 26 13 16 1 27 14 48 1 28 14 49 1 29 14 50 1 30 15 51 1 31 15 52 1 32 15 53 1 33 16 54 1 34 16 55 1 35 16 56 1 36 17 18 am 37 17 57 1 38 18 19 2 39 18 20 am 40 20 21 1 41 20 58 1 42 21 26 ar 43 21 22 ar 44 22 23 ar 45 22 59 1 46 23 24 ar 47 23 60 1 48 24 25 ar 49 24 31 1 50 25 30 ar 51 25 26 ar 52 26 27 ar 53 27 28 ar 54 27 61 1 55 28 29 ar 56 28 62 1 57 29 30 ar 58 29 63 1 59 30 64 1 60 31 32 1 61 32 33 1 62 32 65 1 63 32 66 1 64 33 34 1 65 33 67 1 66 33 68 1 67 34 39 1 68 34 35 1 69 35 36 1 70 35 69 1 71 35 70 1 72 36 37 1 73 36 71 1 74 36 72 1 75 37 38 1 76 38 39 1 77 38 73 1 78 38 74 1 79 39 75 1 80 39 76 1 @MOLECULE ZINC30691119 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3238 0.3292 0.1189 C.3 1 <0> 0.0101 2 N1 -0.2302 -1.1362 0.0735 N.3 1 <0> -0.5093 3 C2 0.6120 -1.6439 1.1648 C.3 1 <0> 0.0095 4 C3 -1.5642 -1.7502 0.1088 C.3 1 <0> 0.0524 5 H1 -2.2110 -1.2588 -0.6181 H 1 <0> 0.1316 6 C4 -1.4518 -3.2371 -0.2297 C.3 1 <0> -0.0338 7 H2 -0.8062 -3.7252 0.5005 H 1 <0> 0.0728 8 C5 -0.8727 -3.4292 -1.6198 C.3 1 <0> -0.0876 9 C6 -1.7955 -2.9990 -2.7376 C.3 1 <0> 0.0196 10 H3 -1.8759 -3.8446 -3.4206 H 1 <0> 0.0329 11 C7 -1.1632 -1.8563 -3.5317 C.3 1 <0> -0.0853 12 C8 -2.0784 -1.4347 -4.6506 C.ar 1 <0> 0.0242 13 C9 -1.5622 -1.0296 -5.8614 C.ar 1 <0> -0.0701 14 C10 -2.4106 -0.6288 -6.8812 C.ar 1 <0> -0.0488 15 C11 -3.7795 -0.6286 -6.6956 C.ar 1 <0> -0.1646 16 C12 -4.3175 -1.0386 -5.4847 C.ar 1 <0> 0.1901 17 C13 -3.4622 -1.4529 -4.4546 C.ar 1 <0> -0.1064 18 C14 -4.0042 -1.9328 -3.1748 C.2 1 <0> 0.3325 19 C15 -3.1856 -2.6476 -2.3225 C.2 1 <0> -0.4709 20 C16 -3.7235 -3.0435 -1.0915 C.2 1 <0> 0.3756 21 O1 -4.8640 -2.7520 -0.7869 O.2 1 <0> -0.4894 22 C17 -2.8515 -3.8686 -0.1728 C.3 1 <0> 0.0568 23 C18 -3.3940 -3.7040 1.2264 C.2 1 <0> 0.4102 24 O2 -4.1440 -4.5403 1.6878 O.2 1 <0> -0.4796 25 C19 -3.0309 -2.5807 1.9993 C.2 1 <0> -0.4392 26 C20 -3.5524 -2.4346 3.2938 C.2 1 <0> 0.5264 27 N2 -3.0988 -1.4474 4.0976 N.pl3 1 <0> -0.8284 28 O3 -4.5033 -3.2765 3.7345 O.3 1 <0> -0.4188 29 C21 -2.1520 -1.6004 1.4892 C.2 1 <0> 0.4029 30 O4 -1.8662 -0.6331 2.1656 O.2 1 <0> -0.5176 31 O5 -2.8079 -5.2433 -0.5603 O.3 1 <0> -0.5228 32 O6 -5.2828 -1.6645 -2.8316 O.3 1 <0> -0.5905 33 O7 -5.6615 -1.0390 -5.2990 O.3 1 <0> -0.4648 34 N3 -0.0973 -1.0219 -6.0739 N.pl3 1 <0> 0.0396 35 O8 0.6422 -0.6950 -5.1750 O.2 1 <0> -0.1466 36 O9 0.3597 -1.3425 -7.1463 O.3 1 <0> -0.1762 37 H4 0.6765 0.7589 0.0654 H 1 <0> 0.0627 38 H5 -0.9162 0.6817 -0.7254 H 1 <0> 0.0633 39 H6 -0.8010 0.6341 1.0502 H 1 <0> 0.0572 40 H7 0.1818 -1.3506 2.1224 H 1 <0> 0.0334 41 H8 0.6643 -2.7311 1.1077 H 1 <0> 0.0667 42 H9 1.6149 -1.2267 1.0740 H 1 <0> 0.0675 43 H10 0.0516 -2.8560 -1.6929 H 1 <0> 0.0779 44 H11 -0.6342 -4.4843 -1.7536 H 1 <0> 0.0614 45 H12 -0.9886 -1.0088 -2.8689 H 1 <0> 0.0994 46 H13 -0.2124 -2.1886 -3.9483 H 1 <0> 0.0758 47 H14 -1.9983 -0.3137 -7.8284 H 1 <0> 0.1437 48 H15 -4.4318 -0.3084 -7.4945 H 1 <0> 0.1461 49 H16 -3.6719 -1.0847 4.7910 H 1 <0> 0.4025 50 H17 -2.2000 -1.1017 3.9811 H 1 <0> 0.4317 51 H18 -4.7998 -3.0972 4.6372 H 1 <0> 0.3966 52 H19 -3.6678 -5.6851 -0.5402 H 1 <0> 0.3815 53 H20 -6.0922 -1.8692 -5.5445 H 1 <0> 0.3960 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 3 40 1 8 3 41 1 9 3 42 1 10 4 5 1 11 4 29 1 12 4 6 1 13 6 7 1 14 6 22 1 15 6 8 1 16 8 9 1 17 8 43 1 18 8 44 1 19 9 10 1 20 9 19 1 21 9 11 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 17 ar 26 12 13 ar 27 13 14 ar 28 13 34 1 29 14 15 ar 30 14 47 1 31 15 16 ar 32 15 48 1 33 16 17 ar 34 16 33 1 35 17 18 1 36 18 19 2 37 18 32 1 38 19 20 1 39 20 21 2 40 20 22 1 41 22 23 1 42 22 31 1 43 23 24 2 44 23 25 1 45 25 26 2 46 25 29 1 47 26 27 1 48 26 28 1 49 27 49 1 50 27 50 1 51 28 51 1 52 29 30 2 53 31 52 1 54 33 53 1 55 34 35 2 56 34 36 1 @MOLECULE ZINC30691119 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7211 2.5994 -0.6348 C.3 1 <0> -0.0493 2 N1 0.9606 1.2107 -0.2199 N.4 1 <0> -0.3716 3 C2 1.9140 1.1910 0.8975 C.3 1 <0> -0.0513 4 C3 -0.3063 0.6017 0.2066 C.3 1 <0> 0.0385 5 H1 -0.7160 1.1814 1.0338 H 1 <0> 0.1479 6 C4 -1.2841 0.6385 -0.9515 C.3 1 <0> -0.0837 7 H2 -1.2736 1.6439 -1.3724 H 1 <0> 0.1064 8 C5 -2.7100 0.3263 -0.5059 C.3 1 <0> -0.1127 9 C6 -3.6593 0.7194 -1.6414 C.3 1 <0> -0.0260 10 H3 -3.6720 1.8053 -1.7340 H 1 <0> 0.0957 11 C7 -5.0701 0.2305 -1.3216 C.3 1 <0> -0.0972 12 C8 -5.9922 0.5086 -2.4793 C.ar 1 <0> 0.0414 13 C9 -7.3062 0.8572 -2.2487 C.ar 1 <0> -0.0658 14 C10 -8.1604 1.1005 -3.3116 C.ar 1 <0> -0.0144 15 C11 -7.7077 0.9953 -4.6123 C.ar 1 <0> -0.1563 16 C12 -6.3876 0.6506 -4.8623 C.ar 1 <0> 0.2167 17 C13 -5.5205 0.4114 -3.7891 C.ar 1 <0> -0.1883 18 C14 -4.1034 0.0768 -4.0340 C.2 1 <0> 0.4358 19 O1 -3.7251 -0.2407 -5.1472 O.2 1 <0> -0.4048 20 C15 -3.1925 0.1213 -2.9413 C.2 1 <0> -0.2339 21 C16 -1.9592 -0.3597 -3.1215 C.2 1 <0> 0.1745 22 C17 -0.8896 -0.3426 -2.0559 C.3 1 <0> 0.0994 23 C18 -0.8320 -1.7327 -1.4511 C.2 1 <0> 0.3818 24 O2 -1.2409 -2.6934 -2.0700 O.2 1 <0> -0.4729 25 C19 -0.2744 -1.8939 -0.1091 C.2 1 <0> -0.4757 26 C20 -0.0394 -0.7964 0.6779 C.2 1 <0> 0.3025 27 O3 0.4473 -0.9813 1.9139 O.3 1 <0> -0.5615 28 C21 0.0356 -3.2400 0.3983 C.2 1 <0> 0.5861 29 O4 0.3857 -3.3888 1.5536 O.2 1 <0> -0.5478 30 N2 -0.0683 -4.3080 -0.4172 N.am 1 <0> -0.8691 31 O5 0.3717 0.0213 -2.6206 O.3 1 <0> -0.5539 32 O6 -1.6553 -0.8853 -4.3249 O.3 1 <0> -0.4501 33 O7 -5.9395 0.5454 -6.1386 O.3 1 <0> -0.4690 34 N3 -7.8060 0.9713 -0.8601 N.pl3 1 <0> 0.0304 35 O8 -7.4294 0.1919 -0.0162 O.2 1 <0> -0.1423 36 O9 -8.5907 1.8440 -0.5699 O.3 1 <0> -0.1475 37 H4 1.6753 3.0944 -0.8153 H 1 <0> 0.1212 38 H5 0.1285 2.6082 -1.5496 H 1 <0> 0.1195 39 H6 0.1817 3.1260 0.1525 H 1 <0> 0.1180 40 H7 1.5037 1.7549 1.7352 H 1 <0> 0.1181 41 H8 2.0917 0.1606 1.2053 H 1 <0> 0.1412 42 H9 2.8541 1.6429 0.5810 H 1 <0> 0.1133 43 H10 -2.8057 -0.7394 -0.2982 H 1 <0> 0.0957 44 H11 -2.9497 0.8996 0.3896 H 1 <0> 0.1017 45 H12 -5.0456 -0.8421 -1.1290 H 1 <0> 0.1141 46 H13 -5.4386 0.7459 -0.4346 H 1 <0> 0.1029 47 H14 -9.1878 1.3741 -3.1219 H 1 <0> 0.1586 48 H15 -8.3821 1.1812 -5.4351 H 1 <0> 0.1611 49 H16 -0.2668 -4.1821 -1.3583 H 1 <0> 0.3996 50 H17 0.0553 -5.2025 -0.0631 H 1 <0> 0.3877 51 H18 0.6710 -0.5676 -3.3268 H 1 <0> 0.4056 52 H19 -0.9787 -0.3930 -4.8097 H 1 <0> 0.3947 53 H20 -5.5849 1.3692 -6.5002 H 1 <0> 0.4055 54 H21 1.3404 0.6887 -0.9954 H 1 <0> 0.4293 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 54 1 8 3 40 1 9 3 41 1 10 3 42 1 11 4 5 1 12 4 26 1 13 4 6 1 14 6 7 1 15 6 22 1 16 6 8 1 17 8 9 1 18 8 43 1 19 8 44 1 20 9 10 1 21 9 20 1 22 9 11 1 23 11 12 1 24 11 45 1 25 11 46 1 26 12 17 ar 27 12 13 ar 28 13 14 ar 29 13 34 1 30 14 15 ar 31 14 47 1 32 15 16 ar 33 15 48 1 34 16 17 ar 35 16 33 1 36 17 18 1 37 18 19 2 38 18 20 1 39 20 21 2 40 21 22 1 41 21 32 1 42 22 23 1 43 22 31 1 44 23 24 2 45 23 25 1 46 25 26 2 47 25 28 1 48 26 27 1 49 28 29 2 50 28 30 am 51 30 49 1 52 30 50 1 53 31 51 1 54 32 52 1 55 33 53 1 56 34 35 2 57 34 36 1 @MOLECULE ZINC30691119 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0094 -0.9632 -2.4951 C.3 1 <0> 0.0263 2 N1 -0.8103 -0.3086 -1.4520 N.3 1 <0> -0.5105 3 C2 -0.6346 1.1494 -1.4908 C.3 1 <0> 0.0288 4 C3 -2.2287 -0.6713 -1.5720 C.3 1 <0> 0.0920 5 H1 -2.5711 -0.4301 -2.5783 H 1 <0> 0.0542 6 C4 -2.3754 -2.1635 -1.3471 C.3 1 <0> -0.0542 7 H2 -1.6262 -2.6731 -1.9530 H 1 <0> 0.0850 8 C5 -3.7512 -2.6725 -1.7679 C.3 1 <0> -0.1170 9 C6 -3.6923 -4.2013 -1.8340 C.3 1 <0> -0.0194 10 H3 -3.0630 -4.4967 -2.6735 H 1 <0> 0.0859 11 C7 -5.0980 -4.7591 -2.0451 C.3 1 <0> -0.0975 12 C8 -5.0731 -6.2641 -1.9983 C.ar 1 <0> 0.0465 13 C9 -5.9104 -6.9955 -2.8140 C.ar 1 <0> -0.0684 14 C10 -5.8995 -8.3796 -2.7638 C.ar 1 <0> -0.0201 15 C11 -5.0530 -9.0424 -1.8967 C.ar 1 <0> -0.1612 16 C12 -4.2005 -8.3226 -1.0726 C.ar 1 <0> 0.2121 17 C13 -4.2047 -6.9233 -1.1272 C.ar 1 <0> -0.1805 18 C14 -3.2807 -6.1401 -0.2828 C.2 1 <0> 0.4382 19 O1 -2.6876 -6.6674 0.6410 O.2 1 <0> -0.4179 20 C15 -3.1070 -4.7555 -0.5630 C.2 1 <0> -0.2667 21 C16 -2.4219 -4.0111 0.3097 C.2 1 <0> 0.1964 22 C17 -2.1393 -2.5407 0.1157 C.3 1 <0> 0.1139 23 C18 -3.1348 -1.7734 0.9654 C.2 1 <0> 0.3891 24 O2 -3.6718 -2.3018 1.9171 O.2 1 <0> -0.5190 25 C19 -3.4350 -0.3854 0.6170 C.2 1 <0> -0.4962 26 C20 -3.0210 0.1306 -0.5835 C.2 1 <0> 0.3554 27 O3 -3.3364 1.3993 -0.8834 O.3 1 <0> -0.6003 28 C21 -4.1846 0.4604 1.5594 C.2 1 <0> 0.5870 29 O4 -4.5379 1.5758 1.2269 O.2 1 <0> -0.5639 30 N2 -4.4798 -0.0009 2.7909 N.am 1 <0> -0.8757 31 O5 -0.7974 -2.2354 0.5004 O.3 1 <0> -0.4967 32 O6 -1.9549 -4.6113 1.4227 O.3 1 <0> -0.4508 33 O7 -3.3683 -8.9700 -0.2188 O.3 1 <0> -0.4699 34 N3 -6.8247 -6.2987 -3.7466 N.pl3 1 <0> 0.0325 35 O8 -7.3675 -5.2730 -3.4075 O.2 1 <0> -0.1402 36 O9 -7.0285 -6.7553 -4.8473 O.3 1 <0> -0.1563 37 H4 1.0298 -0.6464 -2.4077 H 1 <0> 0.0638 38 H5 -0.0709 -2.0448 -2.3752 H 1 <0> 0.0659 39 H6 -0.3930 -0.6841 -3.4765 H 1 <0> 0.0170 40 H7 -1.0673 1.5431 -2.4105 H 1 <0> 0.0236 41 H8 -1.1347 1.5985 -0.6326 H 1 <0> 0.0846 42 H9 0.4283 1.3883 -1.4579 H 1 <0> 0.0538 43 H10 -4.4976 -2.3641 -1.0359 H 1 <0> 0.0846 44 H11 -4.0082 -2.2712 -2.7482 H 1 <0> 0.0871 45 H12 -5.7567 -4.3844 -1.2617 H 1 <0> 0.1126 46 H13 -5.4735 -4.4342 -3.0155 H 1 <0> 0.0981 47 H14 -6.5578 -8.9446 -3.4070 H 1 <0> 0.1546 48 H15 -5.0552 -10.1218 -1.8600 H 1 <0> 0.1570 49 H16 -4.1342 -0.8588 3.0832 H 1 <0> 0.3985 50 H17 -5.0377 0.5251 3.3850 H 1 <0> 0.3763 51 H18 -0.5704 -2.5205 1.3961 H 1 <0> 0.3659 52 H19 -1.0019 -4.5115 1.5529 H 1 <0> 0.3919 53 H20 -2.5034 -9.1805 -0.5966 H 1 <0> 0.4036 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 3 40 1 8 3 41 1 9 3 42 1 10 4 5 1 11 4 26 1 12 4 6 1 13 6 7 1 14 6 22 1 15 6 8 1 16 8 9 1 17 8 43 1 18 8 44 1 19 9 10 1 20 9 20 1 21 9 11 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 17 ar 26 12 13 ar 27 13 14 ar 28 13 34 1 29 14 15 ar 30 14 47 1 31 15 16 ar 32 15 48 1 33 16 17 ar 34 16 33 1 35 17 18 1 36 18 19 2 37 18 20 1 38 20 21 2 39 21 22 1 40 21 32 1 41 22 23 1 42 22 31 1 43 23 24 2 44 23 25 1 45 25 26 2 46 25 28 1 47 26 27 1 48 28 29 2 49 28 30 am 50 30 49 1 51 30 50 1 52 31 51 1 53 32 52 1 54 33 53 1 55 34 35 2 56 34 36 1 @MOLECULE ZINC30691119 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7211 2.5994 -0.6348 C.3 1 <0> -0.0492 2 N1 0.9606 1.2107 -0.2199 N.4 1 <0> -0.3711 3 C2 1.9140 1.1910 0.8975 C.3 1 <0> -0.0495 4 C3 -0.3063 0.6017 0.2066 C.3 1 <0> 0.0396 5 H1 -0.7160 1.1814 1.0338 H 1 <0> 0.1449 6 C4 -1.2841 0.6385 -0.9515 C.3 1 <0> -0.0847 7 H2 -1.2736 1.6439 -1.3724 H 1 <0> 0.1045 8 C5 -2.7100 0.3263 -0.5059 C.3 1 <0> -0.1095 9 C6 -3.6593 0.7194 -1.6414 C.3 1 <0> -0.0288 10 H3 -3.6720 1.8053 -1.7340 H 1 <0> 0.0911 11 C7 -5.0701 0.2305 -1.3216 C.3 1 <0> -0.0867 12 C8 -5.9922 0.5086 -2.4793 C.ar 1 <0> 0.0688 13 C9 -7.3062 0.8572 -2.2487 C.ar 1 <0> -0.1831 14 C10 -8.1604 1.1005 -3.3116 C.ar 1 <0> -0.0104 15 C11 -7.7077 0.9953 -4.6123 C.ar 1 <0> -0.2398 16 C12 -6.3876 0.6506 -4.8623 C.ar 1 <0> 0.3274 17 C13 -5.5205 0.4114 -3.7891 C.ar 1 <0> -0.3000 18 C14 -4.1034 0.0768 -4.0340 C.2 1 <0> 0.4316 19 O1 -3.7251 -0.2407 -5.1472 O.2 1 <0> -0.4157 20 C15 -3.1925 0.1213 -2.9413 C.2 1 <0> -0.1923 21 C16 -1.9592 -0.3597 -3.1215 C.2 1 <0> 0.1193 22 C17 -0.8896 -0.3426 -2.0559 C.3 1 <0> 0.1076 23 C18 -0.8320 -1.7327 -1.4511 C.2 1 <0> 0.3836 24 O2 -1.2409 -2.6934 -2.0700 O.2 1 <0> -0.4688 25 C19 -0.2744 -1.8939 -0.1091 C.2 1 <0> -0.4767 26 C20 -0.0394 -0.7964 0.6779 C.2 1 <0> 0.3035 27 O3 0.4473 -0.9813 1.9139 O.3 1 <0> -0.5746 28 C21 0.0356 -3.2400 0.3983 C.2 1 <0> 0.5878 29 O4 0.3857 -3.3888 1.5536 O.2 1 <0> -0.5536 30 N2 -0.0683 -4.3080 -0.4172 N.am 1 <0> -0.8695 31 O5 0.3717 0.0213 -2.6206 O.3 1 <0> -0.5590 32 O6 -1.6553 -0.8853 -4.3249 O.3 1 <0> -0.4478 33 O7 -5.9395 0.5454 -6.1386 O.3 1 <0> -0.6344 34 N3 -7.8060 0.9713 -0.8601 N.pl3 1 <0> 0.0636 35 O8 -7.4294 0.1919 -0.0162 O.2 1 <0> -0.1988 36 O9 -8.5907 1.8440 -0.5699 O.3 1 <0> -0.2067 37 H4 1.6753 3.0944 -0.8153 H 1 <0> 0.1181 38 H5 0.1285 2.6082 -1.5496 H 1 <0> 0.1225 39 H6 0.1817 3.1260 0.1525 H 1 <0> 0.1167 40 H7 1.5037 1.7549 1.7352 H 1 <0> 0.1159 41 H8 2.0917 0.1606 1.2053 H 1 <0> 0.1403 42 H9 2.8541 1.6429 0.5810 H 1 <0> 0.1096 43 H10 -2.8057 -0.7394 -0.2982 H 1 <0> 0.0908 44 H11 -2.9497 0.8996 0.3896 H 1 <0> 0.0948 45 H12 -5.0456 -0.8421 -1.1290 H 1 <0> 0.0960 46 H13 -5.4386 0.7459 -0.4346 H 1 <0> 0.0886 47 H14 -9.1878 1.3741 -3.1219 H 1 <0> 0.1213 48 H15 -8.3821 1.1812 -5.4351 H 1 <0> 0.1240 49 H16 -0.2668 -4.1821 -1.3583 H 1 <0> 0.4008 50 H17 0.0553 -5.2025 -0.0631 H 1 <0> 0.3849 51 H18 0.6710 -0.5676 -3.3268 H 1 <0> 0.4026 52 H19 -0.9787 -0.3930 -4.8097 H 1 <0> 0.3814 53 H20 1.3404 0.6887 -0.9954 H 1 <0> 0.4293 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 53 1 8 3 40 1 9 3 41 1 10 3 42 1 11 4 5 1 12 4 26 1 13 4 6 1 14 6 7 1 15 6 22 1 16 6 8 1 17 8 9 1 18 8 43 1 19 8 44 1 20 9 10 1 21 9 20 1 22 9 11 1 23 11 12 1 24 11 45 1 25 11 46 1 26 12 17 ar 27 12 13 ar 28 13 14 ar 29 13 34 1 30 14 15 ar 31 14 47 1 32 15 16 ar 33 15 48 1 34 16 17 ar 35 16 33 1 36 17 18 1 37 18 19 2 38 18 20 1 39 20 21 2 40 21 22 1 41 21 32 1 42 22 23 1 43 22 31 1 44 23 24 2 45 23 25 1 46 25 26 2 47 25 28 1 48 26 27 1 49 28 29 2 50 28 30 am 51 30 49 1 52 30 50 1 53 31 51 1 54 32 52 1 55 34 35 2 56 34 36 1 @MOLECULE ZINC30691119 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.6163 -0.8639 -1.0479 C.3 1 <0> 0.0269 2 N1 0.8300 -0.4513 0.1223 N.3 1 <0> -0.5097 3 C2 1.0374 0.9720 0.4207 C.3 1 <0> 0.0300 4 C3 -0.5960 -0.7464 -0.0710 C.3 1 <0> 0.0937 5 H1 -0.9352 -0.2645 -0.9880 H 1 <0> 0.0511 6 C4 -0.7737 -2.2458 -0.2087 C.3 1 <0> -0.0553 7 H2 -0.0366 -2.6103 -0.9241 H 1 <0> 0.0830 8 C5 -2.1607 -2.6116 -0.7294 C.3 1 <0> -0.1138 9 C6 -2.1343 -4.0810 -1.1597 C.3 1 <0> -0.0218 10 H3 -1.5130 -4.1794 -2.0499 H 1 <0> 0.0810 11 C7 -3.5519 -4.5439 -1.4883 C.3 1 <0> -0.0864 12 C8 -3.5586 -6.0165 -1.8032 C.ar 1 <0> 0.0717 13 C9 -4.4128 -6.5144 -2.7643 C.ar 1 <0> -0.1872 14 C10 -4.4310 -7.8703 -3.0468 C.ar 1 <0> -0.0103 15 C11 -3.5970 -8.7382 -2.3693 C.ar 1 <0> -0.2478 16 C12 -2.7278 -8.2537 -1.4030 C.ar 1 <0> 0.3269 17 C13 -2.7026 -6.8823 -1.1211 C.ar 1 <0> -0.2933 18 C14 -1.7606 -6.3426 -0.1204 C.2 1 <0> 0.4375 19 O1 -1.1769 -7.0875 0.6463 O.2 1 <0> -0.4266 20 C15 -1.5582 -4.9349 -0.0623 C.2 1 <0> -0.2277 21 C16 -0.8559 -4.4349 0.9582 C.2 1 <0> 0.1427 22 C17 -0.5427 -2.9668 1.1198 C.3 1 <0> 0.1215 23 C18 -1.5200 -2.4053 2.1353 C.2 1 <0> 0.3921 24 O2 -2.0661 -3.1353 2.9366 O.2 1 <0> -0.5146 25 C19 -1.7916 -0.9686 2.1312 C.2 1 <0> -0.4992 26 C20 -1.3692 -0.1886 1.0861 C.2 1 <0> 0.3576 27 O3 -1.6584 1.1210 1.1007 O.3 1 <0> -0.6127 28 C21 -2.5213 -0.3581 3.2538 C.2 1 <0> 0.5883 29 O4 -2.8519 0.8113 3.2002 O.2 1 <0> -0.5702 30 N2 -2.8234 -1.0947 4.3413 N.am 1 <0> -0.8761 31 O5 0.8062 -2.7893 1.5569 O.3 1 <0> -0.5025 32 O6 -0.3994 -5.2932 1.8920 O.3 1 <0> -0.4492 33 O7 -1.9077 -9.1032 -0.7347 O.3 1 <0> -0.6403 34 N3 -5.3140 -5.5966 -3.4966 N.pl3 1 <0> 0.0661 35 O8 -5.8342 -4.6710 -2.9183 O.2 1 <0> -0.1974 36 O9 -5.5299 -5.7724 -4.6731 O.3 1 <0> -0.2162 37 H4 2.6590 -0.5811 -0.9031 H 1 <0> 0.0606 38 H5 1.5466 -1.9448 -1.1697 H 1 <0> 0.0694 39 H6 1.2268 -0.3719 -1.9392 H 1 <0> 0.0152 40 H7 0.6288 1.5763 -0.3892 H 1 <0> 0.0199 41 H8 0.5327 1.2251 1.3531 H 1 <0> 0.0846 42 H9 2.1045 1.1708 0.5196 H 1 <0> 0.0503 43 H10 -2.8990 -2.4725 0.0604 H 1 <0> 0.0796 44 H11 -2.4112 -1.9823 -1.5834 H 1 <0> 0.0800 45 H12 -4.2009 -4.3544 -0.6334 H 1 <0> 0.0938 46 H13 -3.9224 -3.9887 -2.3501 H 1 <0> 0.0835 47 H14 -5.1024 -8.2517 -3.8019 H 1 <0> 0.1173 48 H15 -3.6218 -9.7947 -2.5920 H 1 <0> 0.1200 49 H16 -2.4953 -2.0043 4.4175 H 1 <0> 0.3996 50 H17 -3.3690 -0.7151 5.0479 H 1 <0> 0.3733 51 H18 1.0288 -3.2850 2.3568 H 1 <0> 0.3631 52 H19 0.5557 -5.2466 2.0357 H 1 <0> 0.3782 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 3 40 1 8 3 41 1 9 3 42 1 10 4 5 1 11 4 26 1 12 4 6 1 13 6 7 1 14 6 22 1 15 6 8 1 16 8 9 1 17 8 43 1 18 8 44 1 19 9 10 1 20 9 20 1 21 9 11 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 17 ar 26 12 13 ar 27 13 14 ar 28 13 34 1 29 14 15 ar 30 14 47 1 31 15 16 ar 32 15 48 1 33 16 17 ar 34 16 33 1 35 17 18 1 36 18 19 2 37 18 20 1 38 20 21 2 39 21 22 1 40 21 32 1 41 22 23 1 42 22 31 1 43 23 24 2 44 23 25 1 45 25 26 2 46 25 28 1 47 26 27 1 48 28 29 2 49 28 30 am 50 30 49 1 51 30 50 1 52 31 51 1 53 32 52 1 54 34 35 2 55 34 36 1 @MOLECULE ZINC30691119 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6321 3.5577 -0.2542 C.3 1 <0> -0.0474 2 N1 -0.2753 2.1937 0.1582 N.4 1 <0> -0.3688 3 C2 0.6091 2.2519 1.3297 C.3 1 <0> -0.0486 4 C3 -1.4953 1.4513 0.5022 C.3 1 <0> 0.0392 5 H1 -1.9502 1.9070 1.3817 H 1 <0> 0.1354 6 C4 -2.4688 1.5402 -0.6571 C.3 1 <0> -0.0803 7 H2 -2.5360 2.5835 -0.9654 H 1 <0> 0.0973 8 C5 -3.8668 1.0695 -0.2649 C.3 1 <0> -0.1004 9 C6 -4.8405 1.5090 -1.3617 C.3 1 <0> 0.0111 10 H3 -4.9391 2.5942 -1.3352 H 1 <0> 0.0464 11 C7 -6.2093 0.8788 -1.1146 C.3 1 <0> -0.0882 12 C8 -7.1464 1.2138 -2.2449 C.ar 1 <0> 0.0356 13 C9 -8.4836 1.4357 -1.9921 C.ar 1 <0> -0.0715 14 C10 -9.3503 1.7306 -3.0315 C.ar 1 <0> -0.0426 15 C11 -8.8871 1.8043 -4.3305 C.ar 1 <0> -0.1629 16 C12 -7.5439 1.5894 -4.6021 C.ar 1 <0> 0.1919 17 C13 -6.6644 1.2985 -3.5518 C.ar 1 <0> -0.1497 18 C14 -5.2249 1.1020 -3.8155 C.2 1 <0> 0.4238 19 C15 -4.3237 1.0964 -2.7138 C.2 1 <0> -0.4820 20 C16 -3.0558 0.7358 -2.9309 C.2 1 <0> 0.3035 21 O1 -2.7068 0.3733 -4.1814 O.3 1 <0> -0.6154 22 C17 -1.9944 0.7189 -1.8567 C.3 1 <0> 0.0956 23 C18 -1.8341 -0.7208 -1.4056 C.2 1 <0> 0.3884 24 C19 -1.2751 -0.9857 -0.0809 C.2 1 <0> -0.4799 25 C20 -1.1278 0.0337 0.8238 C.2 1 <0> 0.3008 26 O2 -0.6373 -0.2486 2.0398 O.3 1 <0> -0.5913 27 C21 -0.8690 -2.3527 0.2824 C.2 1 <0> 0.5870 28 O3 -0.4643 -2.5889 1.4049 O.2 1 <0> -0.5611 29 N2 -0.9455 -3.3430 -0.6286 N.am 1 <0> -0.8713 30 O4 -2.1644 -1.6361 -2.1312 O.2 1 <0> -0.4705 31 O5 -0.7623 1.2369 -2.3623 O.3 1 <0> -0.5657 32 O6 -4.8197 0.9376 -4.9522 O.2 1 <0> -0.4624 33 O7 -7.0853 1.6596 -5.8771 O.3 1 <0> -0.4685 34 N3 -8.9948 1.3578 -0.6052 N.pl3 1 <0> 0.0376 35 O8 -8.5783 0.5067 0.1457 O.2 1 <0> -0.1480 36 O9 -9.8287 2.1454 -0.2232 O.3 1 <0> -0.1697 37 H4 0.2739 4.1551 -0.3563 H 1 <0> 0.1135 38 H5 -1.1543 3.5233 -1.2104 H 1 <0> 0.1281 39 H6 -1.2806 4.0068 0.4980 H 1 <0> 0.1117 40 H7 0.0954 2.7563 2.1481 H 1 <0> 0.1116 41 H8 0.8739 1.2398 1.6357 H 1 <0> 0.1393 42 H9 1.5144 2.8028 1.0744 H 1 <0> 0.1072 43 H10 -3.8782 -0.0168 -0.1759 H 1 <0> 0.0812 44 H11 -4.1542 1.5205 0.6850 H 1 <0> 0.0730 45 H12 -6.1012 -0.2035 -1.0436 H 1 <0> 0.1004 46 H13 -6.6195 1.2609 -0.1798 H 1 <0> 0.0762 47 H14 -10.3961 1.9040 -2.8246 H 1 <0> 0.1458 48 H15 -9.5711 2.0290 -5.1354 H 1 <0> 0.1487 49 H16 -1.1811 -3.1396 -1.5473 H 1 <0> 0.4028 50 H17 -0.7648 -4.2590 -0.3656 H 1 <0> 0.3807 51 H18 -0.4155 0.7532 -3.1244 H 1 <0> 0.4035 52 H19 0.2002 1.7268 -0.5994 H 1 <0> 0.4311 53 H20 -6.7931 2.5425 -6.1419 H 1 <0> 0.3977 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 52 1 8 3 40 1 9 3 41 1 10 3 42 1 11 4 5 1 12 4 6 1 13 4 25 1 14 6 7 1 15 6 22 1 16 6 8 1 17 8 9 1 18 8 43 1 19 8 44 1 20 9 10 1 21 9 11 1 22 9 19 1 23 11 12 1 24 11 45 1 25 11 46 1 26 12 17 ar 27 12 13 ar 28 13 14 ar 29 13 34 1 30 14 15 ar 31 14 47 1 32 15 16 ar 33 15 48 1 34 16 17 ar 35 16 33 1 36 17 18 1 37 18 19 1 38 18 32 2 39 19 20 2 40 20 22 1 41 20 21 1 42 22 31 1 43 22 23 1 44 23 24 1 45 23 30 2 46 24 27 1 47 24 25 2 48 25 26 1 49 27 28 2 50 27 29 am 51 29 49 1 52 29 50 1 53 31 51 1 54 33 53 1 55 34 35 2 56 34 36 1 @MOLECULE ZINC30691119 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.5136 -0.5373 -1.0145 C.3 1 <0> 0.0313 2 N1 0.6441 -0.1190 0.0932 N.3 1 <0> -0.5074 3 C2 0.7936 1.3165 0.3667 C.3 1 <0> 0.0293 4 C3 -0.7583 -0.4595 -0.1810 C.3 1 <0> 0.0673 5 H1 -1.0507 -0.0269 -1.1378 H 1 <0> 0.0459 6 C4 -0.8991 -1.9673 -0.2531 C.3 1 <0> -0.0493 7 H2 -0.1075 -2.3416 -0.9023 H 1 <0> 0.0739 8 C5 -2.2354 -2.3571 -0.8851 C.3 1 <0> -0.1042 9 C6 -2.1927 -3.8469 -1.2381 C.3 1 <0> 0.0141 10 H3 -1.4599 -4.0092 -2.0285 H 1 <0> 0.0391 11 C7 -3.5707 -4.2863 -1.7289 C.3 1 <0> -0.0881 12 C8 -3.6054 -5.7766 -1.9370 C.ar 1 <0> 0.0375 13 C9 -4.3320 -6.3140 -2.9784 C.ar 1 <0> -0.0735 14 C10 -4.3783 -7.6861 -3.1617 C.ar 1 <0> -0.0516 15 C11 -3.7008 -8.5307 -2.3042 C.ar 1 <0> -0.1659 16 C12 -2.9595 -8.0069 -1.2552 C.ar 1 <0> 0.1852 17 C13 -2.9037 -6.6197 -1.0744 C.ar 1 <0> -0.1365 18 C14 -2.0838 -6.0377 0.0067 C.2 1 <0> 0.4098 19 C15 -1.8006 -4.6458 -0.0238 C.2 1 <0> -0.4907 20 C16 -1.1695 -4.0983 1.0196 C.2 1 <0> 0.3115 21 O1 -0.8899 -4.8918 2.0727 O.3 1 <0> -0.5987 22 C17 -0.7552 -2.6544 1.0859 C.3 1 <0> 0.1484 23 C18 -1.5101 -1.9660 2.1813 C.2 1 <0> 0.3373 24 C19 -1.9207 -0.6602 2.0936 C.2 1 <0> -0.5095 25 C20 -1.6256 0.1128 0.9042 C.2 1 <0> 0.4169 26 O2 -2.1116 1.2178 0.7773 O.2 1 <0> -0.5679 27 C21 -2.6424 -0.0404 3.2164 C.2 1 <0> 0.5853 28 O3 -2.7731 -0.6455 4.2635 O.2 1 <0> -0.5737 29 N2 -3.1584 1.1977 3.0845 N.am 1 <0> -0.8803 30 O4 -1.7971 -2.6559 3.2951 O.3 1 <0> -0.5684 31 O5 0.6272 -2.6203 1.4466 O.3 1 <0> -0.5383 32 O6 -1.6684 -6.7370 0.9133 O.2 1 <0> -0.4790 33 O7 -2.2936 -8.8332 -0.4099 O.3 1 <0> -0.4686 34 N3 -5.0657 -5.4213 -3.9035 N.pl3 1 <0> 0.0408 35 O8 -5.6175 -4.4327 -3.4792 O.2 1 <0> -0.1484 36 O9 -5.1131 -5.6806 -5.0833 O.3 1 <0> -0.1799 37 H4 2.5407 -0.2404 -0.8022 H 1 <0> 0.0590 38 H5 1.4642 -1.6204 -1.1262 H 1 <0> 0.0752 39 H6 1.1811 -0.0613 -1.9370 H 1 <0> 0.0113 40 H7 0.4299 1.8888 -0.4868 H 1 <0> 0.0170 41 H8 0.2163 1.5796 1.2531 H 1 <0> 0.0719 42 H9 1.8454 1.5464 0.5366 H 1 <0> 0.0560 43 H10 -3.0430 -2.1718 -0.1769 H 1 <0> 0.0697 44 H11 -2.3970 -1.7711 -1.7899 H 1 <0> 0.0553 45 H12 -4.3220 -4.0082 -0.9897 H 1 <0> 0.0987 46 H13 -3.7942 -3.7857 -2.6710 H 1 <0> 0.0724 47 H14 -4.9481 -8.0985 -3.9813 H 1 <0> 0.1414 48 H15 -3.7484 -9.5997 -2.4504 H 1 <0> 0.1441 49 H16 -3.1216 1.6496 2.2270 H 1 <0> 0.4008 50 H17 -3.5665 1.6368 3.8471 H 1 <0> 0.3654 51 H18 0.8339 -3.1036 2.2582 H 1 <0> 0.3727 52 H19 -1.3891 -9.0336 -0.6871 H 1 <0> 0.3955 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 3 40 1 8 3 41 1 9 3 42 1 10 4 5 1 11 4 25 1 12 4 6 1 13 6 7 1 14 6 22 1 15 6 8 1 16 8 9 1 17 8 43 1 18 8 44 1 19 9 10 1 20 9 19 1 21 9 11 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 17 ar 26 12 13 ar 27 13 14 ar 28 13 34 1 29 14 15 ar 30 14 47 1 31 15 16 ar 32 15 48 1 33 16 17 ar 34 16 33 1 35 17 18 1 36 18 19 1 37 18 32 2 38 19 20 2 39 20 21 1 40 20 22 1 41 22 23 1 42 22 31 1 43 23 24 2 44 23 30 1 45 24 25 1 46 24 27 1 47 25 26 2 48 27 28 2 49 27 29 am 50 29 49 1 51 29 50 1 52 31 51 1 53 33 52 1 54 34 35 2 55 34 36 1 @MOLECULE ZINC30691119 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7698 3.3592 0.2231 C.3 1 <0> -0.0454 2 N1 -0.4062 1.9364 0.2571 N.4 1 <0> -0.3717 3 C2 0.4042 1.6665 1.4522 C.3 1 <0> -0.0442 4 C3 -1.6267 1.1199 0.2984 C.3 1 <0> 0.0061 5 H1 -2.2333 1.4267 1.1504 H 1 <0> 0.1375 6 C4 -2.4150 1.3391 -0.9780 C.3 1 <0> -0.0765 7 H2 -2.4806 2.4143 -1.1445 H 1 <0> 0.0931 8 C5 -3.8412 0.8082 -0.8318 C.3 1 <0> -0.0962 9 C6 -4.6819 1.3398 -1.9965 C.3 1 <0> 0.0170 10 H3 -4.7829 2.4212 -1.9040 H 1 <0> 0.0361 11 C7 -6.0669 0.6973 -1.9502 C.3 1 <0> -0.0744 12 C8 -6.8657 1.0790 -3.1674 C.ar 1 <0> 0.0499 13 C9 -8.2241 1.2928 -3.0656 C.ar 1 <0> -0.1958 14 C10 -8.9636 1.6283 -4.1876 C.ar 1 <0> -0.0180 15 C11 -8.3512 1.7500 -5.4196 C.ar 1 <0> -0.2623 16 C12 -6.9844 1.5448 -5.5392 C.ar 1 <0> 0.3173 17 C13 -6.2339 1.2153 -4.4041 C.ar 1 <0> -0.2577 18 C14 -4.7712 1.0381 -4.4989 C.2 1 <0> 0.4399 19 C15 -4.0068 1.0126 -3.3017 C.2 1 <0> -0.4907 20 C16 -2.7040 0.7238 -3.3804 C.2 1 <0> 0.2839 21 O1 -2.2007 0.4131 -4.5917 O.3 1 <0> -0.6177 22 C17 -1.7716 0.7256 -2.2009 C.3 1 <0> 0.1328 23 C18 -1.2639 -0.6631 -1.9610 C.2 1 <0> 0.3219 24 C19 -1.0179 -1.1575 -0.7054 C.2 1 <0> -0.4982 25 C20 -1.2478 -0.3252 0.4580 C.2 1 <0> 0.3740 26 O2 -1.1618 -0.8143 1.5656 O.2 1 <0> -0.5388 27 C21 -0.5012 -2.5259 -0.5434 C.2 1 <0> 0.5854 28 O3 -0.4086 -3.2594 -1.5093 O.2 1 <0> -0.5534 29 N2 -0.1305 -2.9663 0.6752 N.am 1 <0> -0.8776 30 O4 -1.0407 -1.4569 -3.0188 O.3 1 <0> -0.5139 31 O5 -0.6417 1.5289 -2.5477 O.3 1 <0> -0.5865 32 O6 -4.2330 0.9049 -5.5833 O.2 1 <0> -0.4652 33 O7 -6.3792 1.6621 -6.7478 O.3 1 <0> -0.6433 34 N3 -8.8946 1.1630 -1.7523 N.pl3 1 <0> 0.0748 35 O8 -8.5515 0.2971 -0.9815 O.2 1 <0> -0.2115 36 O9 -9.7853 1.9228 -1.4506 O.3 1 <0> -0.2373 37 H4 0.1296 3.9666 0.3250 H 1 <0> 0.1129 38 H5 -1.2567 3.5873 -0.7251 H 1 <0> 0.1301 39 H6 -1.4520 3.5796 1.0441 H 1 <0> 0.1126 40 H7 -0.1700 1.9162 2.3445 H 1 <0> 0.1148 41 H8 0.6740 0.6107 1.4775 H 1 <0> 0.1231 42 H9 1.3098 2.2723 1.4216 H 1 <0> 0.1106 43 H10 -3.8303 -0.2815 -0.8558 H 1 <0> 0.0758 44 H11 -4.2646 1.1519 0.1120 H 1 <0> 0.0603 45 H12 -5.9600 -0.3869 -1.9149 H 1 <0> 0.0790 46 H13 -6.5905 1.0339 -1.0555 H 1 <0> 0.0595 47 H14 -10.0267 1.7962 -4.0985 H 1 <0> 0.1080 48 H15 -8.9368 2.0047 -6.2906 H 1 <0> 0.1114 49 H16 -0.2694 -2.4075 1.4558 H 1 <0> 0.3989 50 H17 0.2752 -3.8421 0.7717 H 1 <0> 0.3743 51 H18 -0.1595 1.2147 -3.3248 H 1 <0> 0.4008 52 H19 0.1253 1.7052 -0.5689 H 1 <0> 0.4347 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 52 1 8 3 40 1 9 3 41 1 10 3 42 1 11 4 5 1 12 4 25 1 13 4 6 1 14 6 7 1 15 6 22 1 16 6 8 1 17 8 9 1 18 8 43 1 19 8 44 1 20 9 10 1 21 9 19 1 22 9 11 1 23 11 12 1 24 11 45 1 25 11 46 1 26 12 17 ar 27 12 13 ar 28 13 14 ar 29 13 34 1 30 14 15 ar 31 14 47 1 32 15 16 ar 33 15 48 1 34 16 17 ar 35 16 33 1 36 17 18 1 37 18 19 1 38 18 32 2 39 19 20 2 40 20 21 1 41 20 22 1 42 22 23 1 43 22 31 1 44 23 24 2 45 23 30 1 46 24 25 1 47 24 27 1 48 25 26 2 49 27 28 2 50 27 29 am 51 29 49 1 52 29 50 1 53 31 51 1 54 34 35 2 55 34 36 1 @MOLECULE ZINC30691119 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4881 0.2930 0.2467 C.3 1 <0> 0.0155 2 N1 -0.3799 -1.1659 0.1126 N.3 1 <0> -0.5072 3 C2 0.3865 -1.7415 1.2259 C.3 1 <0> 0.0133 4 C3 -1.7082 -1.7852 0.0122 C.3 1 <0> 0.0527 5 H1 -2.2983 -1.2621 -0.7403 H 1 <0> 0.1401 6 C4 -1.5587 -3.2541 -0.3855 C.3 1 <0> -0.0285 7 H2 -0.9700 -3.7740 0.3703 H 1 <0> 0.0626 8 C5 -0.8692 -3.3783 -1.7323 C.3 1 <0> -0.0838 9 C6 -1.7028 -2.8987 -2.8989 C.3 1 <0> 0.0259 10 H3 -1.7226 -3.7113 -3.6251 H 1 <0> 0.0217 11 C7 -1.0172 -1.7177 -3.5855 C.3 1 <0> -0.0713 12 C8 -1.8432 -1.2467 -4.7530 C.ar 1 <0> 0.0435 13 C9 -1.2348 -0.7831 -5.8983 C.ar 1 <0> -0.1947 14 C10 -2.0019 -0.3372 -6.9629 C.ar 1 <0> -0.0195 15 C11 -3.3813 -0.3503 -6.8875 C.ar 1 <0> -0.2649 16 C12 -4.0113 -0.8188 -5.7442 C.ar 1 <0> 0.3168 17 C13 -3.2380 -1.2786 -4.6695 C.ar 1 <0> -0.2260 18 C14 -3.8771 -1.8202 -3.4611 C.2 1 <0> 0.3762 19 C15 -3.1241 -2.5719 -2.5805 C.2 1 <0> -0.4993 20 C16 -3.7557 -3.0273 -1.4164 C.2 1 <0> 0.3613 21 O1 -4.9189 -2.7542 -1.1907 O.2 1 <0> -0.5185 22 C17 -2.9540 -3.8920 -0.4705 C.3 1 <0> 0.0549 23 C18 -3.6075 -3.7956 0.8869 C.2 1 <0> 0.4126 24 O2 -4.3861 -4.6552 1.2471 O.2 1 <0> -0.4865 25 C19 -3.3152 -2.7089 1.7382 C.2 1 <0> -0.4270 26 C20 -3.9393 -2.6258 2.9923 C.2 1 <0> 0.5160 27 N2 -3.5964 -1.6429 3.8539 N.pl3 1 <0> -0.8346 28 O3 -4.8784 -3.5241 3.3366 O.3 1 <0> -0.4192 29 C21 -2.4053 -1.7027 1.3466 C.2 1 <0> 0.4057 30 O4 -2.1812 -0.7676 2.0883 O.2 1 <0> -0.5224 31 O5 -2.8700 -5.2468 -0.9173 O.3 1 <0> -0.5263 32 O6 -5.1808 -1.5726 -3.2091 O.3 1 <0> -0.5882 33 O7 -5.3658 -0.8323 -5.6669 O.3 1 <0> -0.6377 34 N3 0.2422 -0.7606 -5.9923 N.pl3 1 <0> 0.0750 35 O8 0.9048 -0.4571 -5.0276 O.2 1 <0> -0.2066 36 O9 0.7861 -1.0457 -7.0337 O.3 1 <0> -0.2404 37 H4 0.4974 0.7430 0.1266 H 1 <0> 0.0597 38 H5 -1.1599 0.6795 -0.5197 H 1 <0> 0.0660 39 H6 -0.8821 0.5390 1.2328 H 1 <0> 0.0511 40 H7 -0.1489 -1.5740 2.1605 H 1 <0> 0.0283 41 H8 0.5114 -2.8124 1.0656 H 1 <0> 0.0658 42 H9 1.3655 -1.2652 1.2776 H 1 <0> 0.0634 43 H10 0.0539 -2.7993 -1.7043 H 1 <0> 0.0713 44 H11 -0.6133 -4.4252 -1.8959 H 1 <0> 0.0520 45 H12 -0.9021 -0.9020 -2.8718 H 1 <0> 0.0791 46 H13 -0.0339 -2.0269 -3.9398 H 1 <0> 0.0573 47 H14 -1.5176 0.0236 -7.8582 H 1 <0> 0.1062 48 H15 -3.9700 0.0052 -7.7202 H 1 <0> 0.1095 49 H16 -4.2441 -1.3133 4.4964 H 1 <0> 0.3991 50 H17 -2.7026 -1.2668 3.8298 H 1 <0> 0.4303 51 H18 -5.2506 -3.3858 4.2183 H 1 <0> 0.3916 52 H19 -3.7257 -5.6918 -0.9869 H 1 <0> 0.3780 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 3 40 1 8 3 41 1 9 3 42 1 10 4 5 1 11 4 29 1 12 4 6 1 13 6 7 1 14 6 22 1 15 6 8 1 16 8 9 1 17 8 43 1 18 8 44 1 19 9 10 1 20 9 19 1 21 9 11 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 17 ar 26 12 13 ar 27 13 14 ar 28 13 34 1 29 14 15 ar 30 14 47 1 31 15 16 ar 32 15 48 1 33 16 17 ar 34 16 33 1 35 17 18 1 36 18 19 2 37 18 32 1 38 19 20 1 39 20 21 2 40 20 22 1 41 22 23 1 42 22 31 1 43 23 24 2 44 23 25 1 45 25 26 2 46 25 29 1 47 26 27 1 48 26 28 1 49 27 49 1 50 27 50 1 51 28 51 1 52 29 30 2 53 31 52 1 54 34 35 2 55 34 36 1 @MOLECULE ZINC30691119 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9504 -1.2695 1.5949 C.3 1 <0> -0.0685 2 N1 -1.2354 -0.6373 0.2999 N.4 1 <0> -0.3689 3 C2 -0.2328 -1.0649 -0.6850 C.3 1 <0> -0.0603 4 C3 -2.5727 -1.0383 -0.1570 C.3 1 <0> -0.0130 5 H1 -3.3069 -0.8029 0.6135 H 1 <0> 0.1816 6 C4 -2.9209 -0.2862 -1.4420 C.3 1 <0> -0.0667 7 H2 -2.1859 -0.5258 -2.2104 H 1 <0> 0.1003 8 C5 -2.9262 1.2129 -1.2022 C.3 1 <0> -0.1022 9 C6 -4.0625 1.6940 -0.3285 C.3 1 <0> 0.0067 10 H3 -4.5644 2.4908 -0.8775 H 1 <0> 0.0539 11 C7 -3.5124 2.3258 0.9500 C.3 1 <0> -0.0849 12 C8 -4.6441 2.8133 1.8152 C.ar 1 <0> 0.0128 13 C9 -4.5104 3.9653 2.5580 C.ar 1 <0> -0.0656 14 C10 -5.5512 4.3994 3.3636 C.ar 1 <0> -0.0425 15 C11 -6.7304 3.6831 3.4327 C.ar 1 <0> -0.1555 16 C12 -6.8850 2.5236 2.6875 C.ar 1 <0> 0.1981 17 C13 -5.8373 2.0871 1.8652 C.ar 1 <0> -0.1128 18 C14 -5.9868 0.8853 1.0314 C.2 1 <0> 0.3458 19 C15 -5.1021 0.6721 -0.0074 C.2 1 <0> -0.4951 20 C16 -5.2464 -0.5088 -0.7464 C.2 1 <0> 0.3633 21 O1 -6.1111 -1.3169 -0.4677 O.2 1 <0> -0.4736 22 C17 -4.3142 -0.7278 -1.9162 C.3 1 <0> 0.0700 23 C18 -4.2786 -2.2123 -2.1884 C.2 1 <0> 0.4021 24 O2 -4.9845 -2.6865 -3.0552 O.2 1 <0> -0.4515 25 C19 -3.4263 -3.0497 -1.4378 C.2 1 <0> -0.4370 26 C20 -3.4124 -4.4295 -1.6935 C.2 1 <0> 0.5569 27 N2 -2.5049 -5.2212 -1.0805 N.pl3 1 <0> -0.8255 28 O3 -4.3021 -4.9637 -2.5482 O.3 1 <0> -0.4095 29 C21 -2.5881 -2.5207 -0.4321 C.2 1 <0> 0.4275 30 O4 -1.8748 -3.2622 0.2130 O.2 1 <0> -0.5061 31 O5 -4.7172 0.0082 -3.0729 O.3 1 <0> -0.5184 32 O6 -6.9688 -0.0059 1.2886 O.3 1 <0> -0.5683 33 O7 -8.0416 1.8176 2.7537 O.3 1 <0> -0.4641 34 N3 -3.2516 4.7416 2.4961 N.pl3 1 <0> 0.0383 35 O8 -2.1869 4.1691 2.5122 O.2 1 <0> -0.1612 36 O9 -3.2881 5.9482 2.4295 O.3 1 <0> -0.1551 37 H4 -0.0173 -0.8731 1.9952 H 1 <0> 0.1198 38 H5 -1.7631 -1.0571 2.2895 H 1 <0> 0.1184 39 H6 -0.8594 -2.3474 1.4608 H 1 <0> 0.1541 40 H7 -0.3200 -2.1390 -0.8493 H 1 <0> 0.1225 41 H8 -0.3995 -0.5389 -1.6250 H 1 <0> 0.1235 42 H9 0.7648 -0.8343 -0.3115 H 1 <0> 0.1277 43 H10 -1.9839 1.4922 -0.7309 H 1 <0> 0.0505 44 H11 -2.9916 1.7182 -2.1658 H 1 <0> 0.0976 45 H12 -2.9316 1.5842 1.4986 H 1 <0> 0.0759 46 H13 -2.8685 3.1659 0.6898 H 1 <0> 0.0790 47 H14 -5.4393 5.3045 3.9421 H 1 <0> 0.1484 48 H15 -7.5331 4.0264 4.0684 H 1 <0> 0.1525 49 H16 -2.7370 -6.1332 -0.8456 H 1 <0> 0.4149 50 H17 -1.6213 -4.8774 -0.8755 H 1 <0> 0.4316 51 H18 -4.2148 -5.9202 -2.6598 H 1 <0> 0.4102 52 H19 -5.5905 -0.2353 -3.4094 H 1 <0> 0.3958 53 H20 -8.7046 2.0869 2.1034 H 1 <0> 0.4015 54 H21 -1.2012 0.3661 0.4006 H 1 <0> 0.4249 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 54 1 8 3 40 1 9 3 41 1 10 3 42 1 11 4 5 1 12 4 29 1 13 4 6 1 14 6 7 1 15 6 22 1 16 6 8 1 17 8 9 1 18 8 43 1 19 8 44 1 20 9 10 1 21 9 19 1 22 9 11 1 23 11 12 1 24 11 45 1 25 11 46 1 26 12 17 ar 27 12 13 ar 28 13 14 ar 29 13 34 1 30 14 15 ar 31 14 47 1 32 15 16 ar 33 15 48 1 34 16 17 ar 35 16 33 1 36 17 18 1 37 18 19 2 38 18 32 1 39 19 20 1 40 20 21 2 41 20 22 1 42 22 23 1 43 22 31 1 44 23 24 2 45 23 25 1 46 25 26 2 47 25 29 1 48 26 27 1 49 26 28 1 50 27 49 1 51 27 50 1 52 28 51 1 53 29 30 2 54 31 52 1 55 33 53 1 56 34 35 2 57 34 36 1 @MOLECULE ZINC30691754 55 57 0 0 0 SMALL USER_CHARGES N-(5-chloro-2-pyridyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxy-benzamide @ATOM 1 C1 -3.5858 10.2737 1.1058 C.3 1 <0> 0.0497 2 N1 -2.3090 9.5625 1.0045 N.pl3 1 <0> -0.5693 3 C2 -2.2729 8.1919 0.4883 C.3 1 <0> 0.0440 4 C3 -1.1421 10.1827 1.3948 C.cat 1 <0> 0.5774 5 N2 -1.1018 11.4784 1.5133 N.pl3 1 <0> -0.7659 6 C4 0.0668 9.3747 1.6795 C.ar 1 <0> -0.1260 7 C5 1.3341 9.9336 1.5125 C.ar 1 <0> -0.0725 8 C6 2.4585 9.1829 1.7771 C.ar 1 <0> -0.0567 9 C7 2.3296 7.8625 2.2125 C.ar 1 <0> -0.0673 10 C8 1.0610 7.3020 2.3739 C.ar 1 <0> -0.0787 11 C9 -0.0628 8.0557 2.1149 C.ar 1 <0> -0.0714 12 C10 3.5361 7.0562 2.4967 C.2 1 <0> 0.5490 13 O1 4.6404 7.5428 2.3513 O.2 1 <0> -0.5101 14 N3 3.4113 5.7817 2.9169 N.am 1 <0> -0.6610 15 C11 4.5415 5.0577 3.2913 C.ar 1 <0> 0.1711 16 C12 5.7396 5.2361 2.6125 C.ar 1 <0> -0.0869 17 C13 6.8574 4.5149 2.9789 C.ar 1 <0> -0.1552 18 C14 6.7954 3.6098 4.0320 C.ar 1 <0> 0.1175 19 C15 5.6115 3.4244 4.7214 C.ar 1 <0> -0.1035 20 C16 4.4740 4.1497 4.3583 C.ar 1 <0> -0.1288 21 C17 3.2076 3.9574 5.0891 C.2 1 <0> 0.5733 22 O2 2.1980 4.5225 4.7151 O.2 1 <0> -0.4871 23 N4 3.1692 3.1553 6.1715 N.am 1 <0> -0.6647 24 C18 1.9544 2.8942 6.8026 C.ar 1 <0> 0.3663 25 C19 1.9049 1.9813 7.8503 C.ar 1 <0> -0.1894 26 C20 0.6929 1.7314 8.4688 C.ar 1 <0> -0.0349 27 C21 -0.4337 2.4067 8.0158 C.ar 1 <0> -0.1207 28 C22 -0.3109 3.3006 6.9694 C.ar 1 <0> 0.1460 29 N5 0.8590 3.5179 6.3994 N.ar 1 <0> -0.4659 30 Cl1 -1.9793 2.1298 8.7563 Cl 1 <0> -0.0499 31 O3 7.9028 2.9041 4.3850 O.3 1 <0> -0.3121 32 C23 9.0927 3.1442 3.6311 C.3 1 <0> 0.0200 33 H1 -3.4130 11.2814 1.5117 H 1 <0> 0.0843 34 H2 -4.2618 9.7201 1.7741 H 1 <0> 0.1040 35 H3 -4.0412 10.3536 0.1077 H 1 <0> 0.1005 36 H4 -1.2349 7.8277 0.4873 H 1 <0> 0.1070 37 H5 -2.6680 8.1762 -0.5382 H 1 <0> 0.0972 38 H6 -2.8886 7.5428 1.1282 H 1 <0> 0.0976 39 H7 -0.1702 11.9735 1.8249 H 1 <0> 0.4767 40 H8 1.4337 10.9550 1.1761 H 1 <0> 0.1454 41 H9 3.4396 9.6157 1.6481 H 1 <0> 0.1597 42 H10 0.9606 6.2793 2.7063 H 1 <0> 0.1534 43 H11 -1.0442 7.6239 2.2447 H 1 <0> 0.1518 44 H12 2.4173 5.3130 2.9643 H 1 <0> 0.4475 45 H13 5.7955 5.9375 1.7932 H 1 <0> 0.1509 46 H14 7.7856 4.6546 2.4448 H 1 <0> 0.1420 47 H15 5.5659 2.7200 5.5389 H 1 <0> 0.1402 48 H16 4.0967 2.7067 6.5568 H 1 <0> 0.4491 49 H17 2.8008 1.4743 8.1771 H 1 <0> 0.1488 50 H18 0.6248 1.0309 9.2879 H 1 <0> 0.1521 51 H19 -1.1837 3.8278 6.6133 H 1 <0> 0.1670 52 H20 9.9059 2.5129 4.0186 H 1 <0> 0.1085 53 H21 9.3761 4.2033 3.7208 H 1 <0> 0.0605 54 H22 8.9120 2.9012 2.5736 H 1 <0> 0.0603 55 H23 -1.9993 12.0782 1.3019 H 1 <0> 0.4596 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 4 1 7 3 36 1 8 3 37 1 9 3 38 1 10 4 5 2 11 4 6 1 12 5 39 1 13 5 55 1 14 6 11 ar 15 6 7 ar 16 7 8 ar 17 7 40 1 18 8 9 ar 19 8 41 1 20 9 10 ar 21 9 12 1 22 10 11 ar 23 10 42 1 24 11 43 1 25 12 13 2 26 12 14 am 27 14 15 1 28 14 44 1 29 15 20 ar 30 15 16 ar 31 16 17 ar 32 16 45 1 33 17 18 ar 34 17 46 1 35 18 19 ar 36 18 31 1 37 19 20 ar 38 19 47 1 39 20 21 1 40 21 22 2 41 21 23 am 42 23 24 1 43 23 48 1 44 24 29 ar 45 24 25 ar 46 25 26 ar 47 25 49 1 48 26 27 ar 49 26 50 1 50 27 28 ar 51 27 30 1 52 28 29 ar 53 28 51 1 54 31 32 1 55 32 52 1 56 32 53 1 57 32 54 1 @MOLECULE ZINC32709485 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0439 2.3575 -2.1286 C.3 1 <0> -0.1891 2 C2 -0.0345 0.8826 -1.7219 C.3 1 <0> -0.0184 3 N1 0.9312 0.1516 -2.5532 N.4 1 <0> -0.3831 4 C3 2.2877 0.6408 -2.2729 C.3 1 <0> -0.0207 5 C4 2.6135 0.4215 -0.7941 C.3 1 <0> -0.1908 6 C5 0.8547 -1.2829 -2.2460 C.3 1 <0> 0.0374 7 C6 1.7457 -2.0472 -3.1909 C.ar 1 <0> -0.1502 8 C7 2.9536 -2.5487 -2.7473 C.ar 1 <0> -0.0858 9 C8 3.7745 -3.2530 -3.6182 C.ar 1 <0> 0.1194 10 C9 3.3797 -3.4524 -4.9350 C.ar 1 <0> -0.0978 11 C10 2.1718 -2.9504 -5.3768 C.ar 1 <0> -0.1069 12 C11 1.3498 -2.2517 -4.5044 C.ar 1 <0> 0.1342 13 O1 0.1577 -1.7624 -4.9388 O.3 1 <0> -0.4857 14 N2 4.9989 -3.7611 -3.1697 N.pl3 1 <0> -0.6277 15 C12 5.4262 -5.0117 -3.5896 C.ar 1 <0> 0.3473 16 C13 4.5922 -5.8445 -4.3202 C.ar 1 <0> -0.2647 17 C14 5.0490 -7.0902 -4.7264 C.ar 1 <0> 0.2428 18 N3 6.2587 -7.5123 -4.4391 N.ar 1 <0> -0.4950 19 C15 7.1166 -6.7622 -3.7381 C.ar 1 <0> 0.1846 20 C16 6.7293 -5.4762 -3.2911 C.ar 1 <0> -0.1258 21 C17 7.6338 -4.6924 -2.5614 C.ar 1 <0> -0.0507 22 C18 8.8796 -5.1742 -2.2934 C.ar 1 <0> -0.0948 23 C19 9.2666 -6.4380 -2.7362 C.ar 1 <0> 0.0441 24 C20 8.4078 -7.2290 -3.4385 C.ar 1 <0> -0.1388 25 Cl1 10.8626 -7.0182 -2.3760 Cl 1 <0> 0.0018 26 H1 0.9508 2.7800 -1.9866 H 1 <0> 0.0807 27 H2 -0.3289 2.4435 -3.1772 H 1 <0> 0.0815 28 H3 -0.7604 2.9000 -1.5118 H 1 <0> 0.1109 29 H4 0.2505 0.7967 -0.6733 H 1 <0> 0.1350 30 H5 -1.0292 0.4602 -1.8638 H 1 <0> 0.1351 31 H6 3.0045 0.0962 -2.8875 H 1 <0> 0.1243 32 H7 2.3453 1.7045 -2.5038 H 1 <0> 0.1366 33 H8 1.9076 0.9805 -0.1798 H 1 <0> 0.0878 34 H9 2.5384 -0.6402 -0.5591 H 1 <0> 0.0769 35 H10 3.6266 0.7681 -0.5900 H 1 <0> 0.1076 36 H11 1.1822 -1.4527 -1.2203 H 1 <0> 0.1433 37 H12 -0.1741 -1.6245 -2.3602 H 1 <0> 0.1493 38 H13 3.2599 -2.3928 -1.7234 H 1 <0> 0.1483 39 H14 4.0177 -3.9997 -5.6131 H 1 <0> 0.1511 40 H15 1.8649 -3.1050 -6.4006 H 1 <0> 0.1583 41 H16 0.2085 -0.8672 -5.3011 H 1 <0> 0.3986 42 H17 5.5487 -3.2385 -2.5651 H 1 <0> 0.4303 43 H18 3.5915 -5.5253 -4.5715 H 1 <0> 0.1840 44 H19 4.3909 -7.7308 -5.2946 H 1 <0> 0.2141 45 H20 7.3448 -3.7116 -2.2138 H 1 <0> 0.1546 46 H21 9.5759 -4.5695 -1.7314 H 1 <0> 0.1658 47 H22 8.7225 -8.2060 -3.7747 H 1 <0> 0.1716 48 H23 0.7153 0.2988 -3.5278 H 1 <0> 0.4175 49 H24 6.5374 -8.3905 -4.7426 H 1 <0> 0.4510 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 6 1 10 3 48 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 33 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 12 ar 21 7 8 ar 22 8 9 ar 23 8 38 1 24 9 10 ar 25 9 14 1 26 10 11 ar 27 10 39 1 28 11 12 ar 29 11 40 1 30 12 13 1 31 13 41 1 32 14 15 1 33 14 42 1 34 15 20 ar 35 15 16 ar 36 16 17 ar 37 16 43 1 38 17 18 ar 39 17 44 1 40 18 19 ar 41 18 49 1 42 19 24 ar 43 19 20 ar 44 20 21 ar 45 21 22 ar 46 21 45 1 47 22 23 ar 48 22 46 1 49 23 24 ar 50 23 25 1 51 24 47 1 @MOLECULE ZINC33971762 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1882 1.7290 0.1955 C.3 1 <0> -0.1309 2 C2 -0.0702 0.2073 0.0878 C.3 1 <0> -0.0259 3 C3 0.7161 -0.2302 -1.1676 C.3 1 <0> -0.1094 4 C4 2.1268 -0.5350 -0.6041 C.3 1 <0> 0.0405 5 N1 1.8390 -1.1603 0.7115 N.3 1 <0> -0.5322 6 C5 0.6980 -0.4088 1.2788 C.3 1 <0> 0.2994 7 H1 1.0394 0.3565 1.9759 H 1 <0> 0.0776 8 N2 -0.2494 -1.3390 1.8987 N.pl3 1 <0> -0.6082 9 C6 -1.4512 -1.3519 1.1851 C.ar 1 <0> 0.2180 10 C7 -1.4185 -0.4740 0.1132 C.ar 1 <0> -0.1472 11 C8 -2.5141 -0.3423 -0.7184 C.ar 1 <0> -0.0389 12 C9 -3.6592 -1.0890 -0.4850 C.ar 1 <0> 0.0429 13 C10 -3.7001 -1.9683 0.5867 C.ar 1 <0> -0.0563 14 C11 -2.6072 -2.1000 1.4164 C.ar 1 <0> -0.1688 15 O1 -4.7376 -0.9593 -1.3035 O.3 1 <0> -0.2261 16 C12 -4.6383 -1.4352 -2.5634 C.2 1 <0> 0.4996 17 N3 -3.5806 -2.0956 -2.9265 N.2 1 <0> -0.6269 18 C13 -3.4728 -2.6119 -4.2933 C.3 1 <0> 0.0245 19 O2 -5.6388 -1.2245 -3.4457 O.3 1 <0> -0.4978 20 C14 0.0235 -2.1399 3.0947 C.3 1 <0> 0.1095 21 C15 3.0095 -1.0875 1.5963 C.3 1 <0> 0.0155 22 H2 0.8083 2.1700 0.2180 H 1 <0> 0.0606 23 H3 -0.7361 2.1127 -0.6652 H 1 <0> 0.0678 24 H4 -0.7211 1.9882 1.1104 H 1 <0> 0.0624 25 H5 0.2747 -1.1248 -1.6069 H 1 <0> 0.0841 26 H6 0.7587 0.5784 -1.8973 H 1 <0> 0.0791 27 H7 2.6581 -1.2312 -1.2530 H 1 <0> 0.0875 28 H8 2.6971 0.3850 -0.4763 H 1 <0> 0.0502 29 H9 -2.4788 0.3438 -1.5516 H 1 <0> 0.1225 30 H10 -4.5905 -2.5508 0.7720 H 1 <0> 0.1326 31 H11 -2.6452 -2.7858 2.2498 H 1 <0> 0.1268 32 H12 -4.2937 -3.3025 -4.4866 H 1 <0> 0.0494 33 H13 -3.5212 -1.7831 -4.9996 H 1 <0> 0.0495 34 H14 -2.5234 -3.1342 -4.4105 H 1 <0> 0.0898 35 H15 -5.4773 -1.6022 -4.3211 H 1 <0> 0.4199 36 H16 -0.2683 -1.5785 3.9823 H 1 <0> 0.0491 37 H17 -0.5461 -3.0680 3.0482 H 1 <0> 0.0679 38 H18 1.0881 -2.3690 3.1434 H 1 <0> 0.0697 39 H19 3.2777 -0.0435 1.7587 H 1 <0> 0.0309 40 H20 2.7720 -1.5546 2.5521 H 1 <0> 0.0681 41 H21 3.8471 -1.6102 1.1345 H 1 <0> 0.0733 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 6 1 6 2 10 1 7 2 3 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 21 1 16 6 7 1 17 6 8 1 18 8 9 1 19 8 20 1 20 9 14 ar 21 9 10 ar 22 10 11 ar 23 11 12 ar 24 11 29 1 25 12 13 ar 26 12 15 1 27 13 14 ar 28 13 30 1 29 14 31 1 30 15 16 1 31 16 17 2 32 16 19 1 33 17 18 1 34 18 32 1 35 18 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 20 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 21 41 1 @MOLECULE ZINC33971762 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1882 1.7290 0.1955 C.3 1 <0> -0.1392 2 C2 -0.0702 0.2073 0.0878 C.3 1 <0> -0.0229 3 C3 0.7161 -0.2302 -1.1676 C.3 1 <0> -0.1344 4 C4 2.1268 -0.5350 -0.6041 C.3 1 <0> -0.0013 5 N1 1.8390 -1.1603 0.7115 N.4 1 <0> -0.4135 6 C5 0.6980 -0.4088 1.2788 C.3 1 <0> 0.2646 7 H1 1.0394 0.3565 1.9759 H 1 <0> 0.1606 8 N2 -0.2494 -1.3390 1.8987 N.pl3 1 <0> -0.6268 9 C6 -1.4512 -1.3519 1.1851 C.ar 1 <0> 0.1765 10 C7 -1.4185 -0.4740 0.1132 C.ar 1 <0> -0.1459 11 C8 -2.5141 -0.3423 -0.7184 C.ar 1 <0> -0.0416 12 C9 -3.6592 -1.0890 -0.4850 C.ar 1 <0> 0.0843 13 C10 -3.7001 -1.9683 0.5867 C.ar 1 <0> -0.0559 14 C11 -2.6072 -2.1000 1.4164 C.ar 1 <0> -0.1358 15 O1 -4.7376 -0.9593 -1.3035 O.3 1 <0> -0.2266 16 C12 -4.6383 -1.4352 -2.5634 C.2 1 <0> 0.5068 17 N3 -3.5806 -2.0956 -2.9265 N.2 1 <0> -0.6345 18 C13 -3.4728 -2.6119 -4.2933 C.3 1 <0> 0.0224 19 O2 -5.6388 -1.2245 -3.4457 O.3 1 <0> -0.4909 20 C14 0.0238 -2.1405 3.0942 C.3 1 <0> 0.0905 21 C15 3.0087 -1.0454 1.5928 C.3 1 <0> -0.0450 22 H2 0.8083 2.1700 0.2180 H 1 <0> 0.0725 23 H3 -0.7361 2.1127 -0.6652 H 1 <0> 0.0852 24 H4 -0.7211 1.9882 1.1104 H 1 <0> 0.0759 25 H5 0.2747 -1.1248 -1.6069 H 1 <0> 0.1057 26 H6 0.7587 0.5784 -1.8973 H 1 <0> 0.1233 27 H7 2.6581 -1.2312 -1.2530 H 1 <0> 0.1390 28 H8 2.6971 0.3850 -0.4763 H 1 <0> 0.1379 29 H9 -2.4788 0.3438 -1.5516 H 1 <0> 0.1344 30 H10 -4.5905 -2.5508 0.7720 H 1 <0> 0.1460 31 H11 -2.6452 -2.7858 2.2498 H 1 <0> 0.1374 32 H12 -3.5212 -1.7831 -4.9996 H 1 <0> 0.0540 33 H13 -2.5234 -3.1342 -4.4105 H 1 <0> 0.0911 34 H14 -4.2937 -3.3025 -4.4866 H 1 <0> 0.0548 35 H15 -5.4773 -1.6022 -4.3211 H 1 <0> 0.4255 36 H16 -0.2674 -1.5795 3.9822 H 1 <0> 0.0730 37 H17 -0.5461 -3.0685 3.0476 H 1 <0> 0.0899 38 H18 1.0883 -2.3700 3.1423 H 1 <0> 0.0704 39 H19 3.2642 0.0063 1.7221 H 1 <0> 0.1241 40 H20 2.7772 -1.4850 2.5630 H 1 <0> 0.1183 41 H21 3.8525 -1.5722 1.1472 H 1 <0> 0.1259 42 H22 1.5894 -2.1301 0.5881 H 1 <0> 0.4242 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 6 1 6 2 10 1 7 2 3 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 21 1 16 5 42 1 17 6 7 1 18 6 8 1 19 8 9 1 20 8 20 1 21 9 14 ar 22 9 10 ar 23 10 11 ar 24 11 12 ar 25 11 29 1 26 12 13 ar 27 12 15 1 28 13 14 ar 29 13 30 1 30 14 31 1 31 15 16 1 32 16 17 2 33 16 19 1 34 17 18 1 35 18 32 1 36 18 33 1 37 18 34 1 38 19 35 1 39 20 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 21 41 1 @MOLECULE ZINC49583080 55 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0283 1.4836 0.0098 C.3 1 <0> -0.0468 2 N1 0.1115 0.0186 -0.0599 N.4 1 <0> -0.3873 3 C2 -1.2434 -0.5471 -0.1062 C.3 1 <0> -0.0157 4 C3 -1.9310 -0.1185 -1.4040 C.3 1 <0> -0.0699 5 C4 -3.3210 -0.6989 -1.4515 C.ar 1 <0> -0.2293 6 C5 -3.5299 -1.9436 -2.0166 C.ar 1 <0> -0.0633 7 C6 -4.8024 -2.4784 -2.0617 C.ar 1 <0> -0.1827 8 C7 -5.8731 -1.7646 -1.5386 C.ar 1 <0> 0.2964 9 C8 -5.6597 -0.5145 -0.9716 C.ar 1 <0> -0.2597 10 C9 -4.3838 0.0120 -0.9247 C.ar 1 <0> -0.0536 11 N2 -7.1614 -2.3023 -1.5830 N.2 1 <0> -1.0931 12 S1 -8.4365 -1.4497 -0.9588 S.o2 1 <0> 2.5281 13 O1 -8.1580 -1.3463 0.4308 O.2 1 <0> -1.0300 14 O2 -8.5251 -0.2853 -1.7685 O.2 1 <0> -1.0294 15 C10 -9.8832 -2.5101 -1.2289 C.3 1 <0> -0.6367 16 C11 0.8138 -0.4890 1.1262 C.3 1 <0> 0.0021 17 C12 1.0423 -1.9945 0.9783 C.3 1 <0> 0.0295 18 O3 1.9219 -2.2370 -0.1216 O.3 1 <0> -0.3365 19 C13 2.2301 -3.5339 -0.3913 C.ar 1 <0> -0.0105 20 C14 1.6916 -4.5500 0.3840 C.ar 1 <0> -0.1482 21 C15 2.0041 -5.8673 0.1108 C.ar 1 <0> -0.1537 22 C16 2.8578 -6.1742 -0.9406 C.ar 1 <0> 0.2698 23 C17 3.3965 -5.1562 -1.7163 C.ar 1 <0> -0.2264 24 C18 3.0784 -3.8399 -1.4452 C.ar 1 <0> -0.0798 25 N3 3.1754 -7.5086 -1.2178 N.2 1 <0> -1.0969 26 S2 4.1934 -7.8740 -2.4718 S.o2 1 <0> 2.5267 27 O4 3.5054 -7.4384 -3.6362 O.2 1 <0> -1.0291 28 O5 5.4393 -7.2958 -2.1076 O.2 1 <0> -1.0316 29 C19 4.3172 -9.6838 -2.4595 C.3 1 <0> -0.6364 30 H1 1.0264 1.8978 0.1524 H 1 <0> 0.1170 31 H2 -0.3955 1.8680 -0.9180 H 1 <0> 0.1235 32 H3 -0.6078 1.7720 0.8467 H 1 <0> 0.1184 33 H4 -1.1845 -1.6349 -0.0683 H 1 <0> 0.1314 34 H5 -1.8179 -0.1845 0.7463 H 1 <0> 0.1265 35 H6 -1.9900 0.9692 -1.4419 H 1 <0> 0.0760 36 H7 -1.3566 -0.4812 -2.2564 H 1 <0> 0.0805 37 H8 -2.6971 -2.4980 -2.4234 H 1 <0> 0.1070 38 H9 -4.9649 -3.4505 -2.5035 H 1 <0> 0.1150 39 H10 -6.4900 0.0433 -0.5644 H 1 <0> 0.1028 40 H11 -4.2165 0.9819 -0.4801 H 1 <0> 0.0978 41 H12 -9.7403 -3.4585 -0.7111 H 1 <0> 0.1168 42 H13 -10.7738 -2.0152 -0.8415 H 1 <0> 0.1031 43 H14 -10.0049 -2.6937 -2.2964 H 1 <0> 0.1167 44 H15 1.7746 0.0165 1.2236 H 1 <0> 0.1333 45 H16 0.2114 -0.2985 2.0144 H 1 <0> 0.1392 46 H17 1.4877 -2.3861 1.8928 H 1 <0> 0.0963 47 H18 0.0888 -2.4907 0.7972 H 1 <0> 0.0808 48 H19 1.0280 -4.3111 1.2019 H 1 <0> 0.1088 49 H20 1.5850 -6.6584 0.7148 H 1 <0> 0.1172 50 H21 4.0605 -5.3941 -2.5342 H 1 <0> 0.1106 51 H22 3.4935 -3.0483 -2.0514 H 1 <0> 0.1093 52 H23 3.3273 -10.1166 -2.6044 H 1 <0> 0.1164 53 H24 4.9770 -10.0083 -3.2640 H 1 <0> 0.1023 54 H25 4.7214 -10.0138 -1.5025 H 1 <0> 0.1154 55 H26 0.6168 -0.2504 -0.8908 H 1 <0> 0.4318 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 16 1 7 2 55 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 10 ar 15 5 6 ar 16 6 7 ar 17 6 37 1 18 7 8 ar 19 7 38 1 20 8 9 ar 21 8 11 1 22 9 10 ar 23 9 39 1 24 10 40 1 25 11 12 1 26 12 13 2 27 12 14 2 28 12 15 1 29 15 41 1 30 15 42 1 31 15 43 1 32 16 17 1 33 16 44 1 34 16 45 1 35 17 18 1 36 17 46 1 37 17 47 1 38 18 19 1 39 19 24 ar 40 19 20 ar 41 20 21 ar 42 20 48 1 43 21 22 ar 44 21 49 1 45 22 23 ar 46 22 25 1 47 23 24 ar 48 23 50 1 49 24 51 1 50 25 26 1 51 26 27 2 52 26 28 2 53 26 29 1 54 29 52 1 55 29 53 1 56 29 54 1