@MOLECULE ZINC10109532 64 68 0 0 0 SMALL USER_CHARGES 3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]carbonylmethyl]-5-methyl-5-(2-naphthyl)imidazolidine-2,4-dione @ATOM 1 C1 1.0269 3.5347 0.0112 C.3 1 <0> -0.1526 2 C2 1.2479 2.0208 0.0010 C.3 1 <0> 0.0547 3 O1 -0.0164 1.3548 0.0095 O.3 1 <0> -0.3166 4 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1321 5 C4 1.2120 -0.6824 -0.0189 C.ar 1 <0> -0.2064 6 C5 1.2282 -2.0638 -0.0202 C.ar 1 <0> -0.0609 7 C6 0.0396 -2.7702 -0.0131 C.ar 1 <0> -0.1253 8 C7 -1.1677 -2.0964 0.0020 C.ar 1 <0> -0.0634 9 C8 -1.1891 -0.7152 0.0096 C.ar 1 <0> -0.1498 10 C9 0.0600 -4.2770 -0.0213 C.3 1 <0> 0.1845 11 H1 -0.8975 -4.6625 0.3290 H 1 <0> 0.0849 12 C10 0.3417 -4.7903 -1.4492 C.3 1 <0> -0.1238 13 C11 1.2660 -6.0120 -1.2033 C.3 1 <0> -0.1320 14 C12 2.0955 -5.5343 0.0147 C.3 1 <0> 0.0911 15 N1 1.1455 -4.7671 0.8407 N.am 1 <0> -0.6121 16 C13 1.2542 -4.5505 2.1665 C.2 1 <0> 0.5168 17 O2 0.4097 -3.9011 2.7462 O.2 1 <0> -0.5099 18 C14 2.4252 -5.1151 2.9287 C.3 1 <0> 0.1035 19 N2 2.3138 -4.7429 4.3413 N.am 1 <0> -0.5600 20 C15 2.8399 -3.6217 4.8725 C.2 1 <0> 0.5438 21 O3 3.4707 -2.7633 4.2938 O.2 1 <0> -0.4547 22 C16 2.4771 -3.6561 6.3439 C.3 1 <0> 0.1686 23 N3 1.7243 -4.9144 6.4856 N.am 1 <0> -0.7160 24 C17 1.6820 -5.4770 5.2643 C.2 1 <0> 0.7126 25 O4 1.1314 -6.5340 5.0261 O.2 1 <0> -0.5350 26 C18 3.7414 -3.6854 7.2052 C.3 1 <0> -0.1439 27 C19 1.6137 -2.4773 6.7124 C.ar 1 <0> -0.0877 28 C20 1.8199 -1.2516 6.0817 C.ar 1 <0> -0.1074 29 C21 1.0542 -0.1688 6.3873 C.ar 1 <0> -0.0957 30 C22 0.0473 -0.2817 7.3612 C.ar 1 <0> -0.0445 31 C23 -0.7588 0.8160 7.7081 C.ar 1 <0> -0.1066 32 C24 -1.7245 0.6694 8.6558 C.ar 1 <0> -0.1117 33 C25 -1.9272 -0.5549 9.2903 C.ar 1 <0> -0.1150 34 C26 -1.1656 -1.6393 8.9805 C.ar 1 <0> -0.1037 35 C27 -0.1588 -1.5266 8.0064 C.ar 1 <0> -0.0515 36 C28 0.6480 -2.6240 7.6600 C.ar 1 <0> -0.0781 37 H2 0.4575 3.8248 -0.8718 H 1 <0> 0.0666 38 H3 0.4745 3.8152 0.9081 H 1 <0> 0.0665 39 H4 1.9913 4.0427 0.0048 H 1 <0> 0.0789 40 H5 1.8173 1.7308 0.8840 H 1 <0> 0.0613 41 H6 1.8003 1.7403 -0.8958 H 1 <0> 0.0613 42 H7 2.1407 -0.1311 -0.0294 H 1 <0> 0.1255 43 H8 2.1699 -2.5924 -0.0320 H 1 <0> 0.1171 44 H9 -2.0947 -2.6504 0.0075 H 1 <0> 0.1276 45 H10 -2.1324 -0.1893 0.0217 H 1 <0> 0.1303 46 H11 -0.5827 -5.0983 -1.9377 H 1 <0> 0.0873 47 H12 0.8528 -4.0292 -2.0388 H 1 <0> 0.0819 48 H13 0.6833 -6.8992 -0.9553 H 1 <0> 0.0807 49 H14 1.9077 -6.1962 -2.0649 H 1 <0> 0.0892 50 H15 2.4782 -6.3893 0.5720 H 1 <0> 0.0810 51 H16 2.9171 -4.8970 -0.3123 H 1 <0> 0.0743 52 H17 2.4279 -6.2014 2.8383 H 1 <0> 0.1284 53 H18 3.3525 -4.7142 2.5195 H 1 <0> 0.1252 54 H19 1.3345 -5.2680 7.3004 H 1 <0> 0.4409 55 H20 4.3702 -4.5215 6.8991 H 1 <0> 0.0734 56 H21 4.2899 -2.7523 7.0771 H 1 <0> 0.0882 57 H22 3.4646 -3.8034 8.2528 H 1 <0> 0.0842 58 H23 2.5961 -1.1609 5.3363 H 1 <0> 0.1383 59 H24 1.2229 0.7737 5.8877 H 1 <0> 0.1310 60 H25 -0.6131 1.7707 7.2247 H 1 <0> 0.1286 61 H26 -2.3429 1.5144 8.9202 H 1 <0> 0.1249 62 H27 -2.7004 -0.6444 10.0390 H 1 <0> 0.1250 63 H28 -1.3342 -2.5818 9.4802 H 1 <0> 0.1280 64 H29 0.5025 -3.5787 8.1435 H 1 <0> 0.1263 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 40 1 7 2 41 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 42 1 13 6 7 ar 14 6 43 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 44 1 19 9 45 1 20 10 11 1 21 10 15 1 22 10 12 1 23 12 13 1 24 12 46 1 25 12 47 1 26 13 14 1 27 13 48 1 28 13 49 1 29 14 15 1 30 14 50 1 31 14 51 1 32 15 16 am 33 16 17 2 34 16 18 1 35 18 19 1 36 18 52 1 37 18 53 1 38 19 24 am 39 19 20 am 40 20 21 2 41 20 22 1 42 22 23 1 43 22 26 1 44 22 27 1 45 23 24 am 46 23 54 1 47 24 25 2 48 26 55 1 49 26 56 1 50 26 57 1 51 27 36 ar 52 27 28 ar 53 28 29 ar 54 28 58 1 55 29 30 ar 56 29 59 1 57 30 35 ar 58 30 31 ar 59 31 32 ar 60 31 60 1 61 32 33 ar 62 32 61 1 63 33 34 ar 64 33 62 1 65 34 35 ar 66 34 63 1 67 35 36 ar 68 36 64 1 @MOLECULE ZINC12589131 61 65 0 0 0 SMALL USER_CHARGES (4-benzhydrylpiperazin-1-yl)-[4-(5-methylpyrazol-1-yl)phenyl]methanone @ATOM 1 C1 1.0865 -1.4677 -4.5291 C.3 1 <0> -0.1009 2 C2 1.0035 -0.5314 -3.3512 C.2 1 <0> 0.0873 3 C3 0.6030 0.7604 -3.3842 C.2 1 <0> -0.2607 4 C4 0.6727 1.2674 -2.0815 C.2 1 <0> 0.0590 5 N1 1.0998 0.3163 -1.2913 N.2 1 <0> -0.2863 6 N2 1.3174 -0.8317 -2.0642 N.pl3 1 <0> -0.3364 7 C5 1.7758 -2.0664 -1.5945 C.ar 1 <0> 0.1796 8 C6 1.2808 -2.5821 -0.4018 C.ar 1 <0> -0.1147 9 C7 1.7265 -3.8002 0.0613 C.ar 1 <0> -0.0861 10 C8 2.6850 -4.5128 -0.6633 C.ar 1 <0> -0.1316 11 C9 3.1841 -3.9892 -1.8586 C.ar 1 <0> -0.0413 12 C10 2.7300 -2.7730 -2.3184 C.ar 1 <0> -0.1330 13 C11 3.1699 -5.8163 -0.1669 C.2 1 <0> 0.5620 14 O1 4.3161 -6.1602 -0.3812 O.2 1 <0> -0.5312 15 N3 2.3417 -6.6247 0.5238 N.am 1 <0> -0.6058 16 C12 0.9685 -6.2048 0.8418 C.3 1 <0> 0.0784 17 C13 0.0085 -7.3200 0.3981 C.3 1 <0> 0.0378 18 N4 0.4260 -8.5896 1.0077 N.3 1 <0> -0.5270 19 C14 1.7594 -8.9920 0.5406 C.3 1 <0> 0.0421 20 C15 2.7892 -7.9477 0.9849 C.3 1 <0> 0.1172 21 C16 -0.5621 -9.6462 0.7526 C.3 1 <0> 0.1685 22 C17 -0.1759 -10.8892 1.5121 C.ar 1 <0> -0.0774 23 C18 0.2322 -10.7955 2.8295 C.ar 1 <0> -0.0880 24 C19 0.5818 -11.9362 3.5276 C.ar 1 <0> -0.1233 25 C20 0.5330 -13.1696 2.9053 C.ar 1 <0> -0.1173 26 C21 0.1304 -13.2627 1.5862 C.ar 1 <0> -0.1205 27 C22 -0.2242 -12.1226 0.8896 C.ar 1 <0> -0.1133 28 C23 -1.9221 -9.1824 1.2067 C.ar 1 <0> -0.0780 29 C24 -2.0603 -8.5245 2.4147 C.ar 1 <0> -0.0917 30 C25 -3.3071 -8.0947 2.8289 C.ar 1 <0> -0.1229 31 C26 -4.4172 -8.3316 2.0400 C.ar 1 <0> -0.1174 32 C27 -4.2799 -8.9945 0.8347 C.ar 1 <0> -0.1198 33 C28 -3.0323 -9.4197 0.4180 C.ar 1 <0> -0.1128 34 H1 0.7679 -0.9399 -5.4401 H 1 <0> 0.0919 35 H2 0.4286 -2.3324 -4.3572 H 1 <0> 0.0793 36 H3 2.1235 -1.8142 -4.6497 H 1 <0> 0.0797 37 H4 0.2891 1.3058 -4.2619 H 1 <0> 0.1547 38 H5 0.4175 2.2726 -1.7801 H 1 <0> 0.1907 39 H6 0.5431 -2.0285 0.1602 H 1 <0> 0.1405 40 H7 1.3386 -4.2020 0.9857 H 1 <0> 0.1552 41 H8 3.9254 -4.5373 -2.4211 H 1 <0> 0.1441 42 H9 3.1156 -2.3675 -3.2421 H 1 <0> 0.1395 43 H10 0.8778 -6.0377 1.9252 H 1 <0> 0.0842 44 H11 0.7369 -5.2723 0.3063 H 1 <0> 0.1168 45 H12 -1.0136 -7.0742 0.7218 H 1 <0> 0.0959 46 H13 0.0340 -7.4113 -0.6978 H 1 <0> 0.0408 47 H14 2.0187 -9.9706 0.9708 H 1 <0> 0.0941 48 H15 1.7574 -9.0629 -0.5571 H 1 <0> 0.0405 49 H16 3.7705 -8.1771 0.5439 H 1 <0> 0.0992 50 H17 2.8718 -7.9451 2.0818 H 1 <0> 0.0790 51 H18 -0.5726 -9.8503 -0.3282 H 1 <0> 0.0571 52 H19 0.2742 -9.8314 3.3145 H 1 <0> 0.1283 53 H20 0.8967 -11.8634 4.5581 H 1 <0> 0.1216 54 H21 0.8098 -14.0604 3.4496 H 1 <0> 0.1207 55 H22 0.0927 -14.2263 1.0998 H 1 <0> 0.1214 56 H23 -0.5388 -12.1953 -0.1410 H 1 <0> 0.1179 57 H24 -1.1936 -8.3431 3.0329 H 1 <0> 0.1292 58 H25 -3.4145 -7.5772 3.7708 H 1 <0> 0.1221 59 H26 -5.3919 -7.9992 2.3654 H 1 <0> 0.1209 60 H27 -5.1472 -9.1799 0.2185 H 1 <0> 0.1216 61 H28 -2.9250 -9.9375 -0.5236 H 1 <0> 0.1182 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 37 1 9 4 5 2 10 4 38 1 11 5 6 1 12 6 7 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 39 1 17 9 10 ar 18 9 40 1 19 10 11 ar 20 10 13 1 21 11 12 ar 22 11 41 1 23 12 42 1 24 13 14 2 25 13 15 am 26 15 20 1 27 15 16 1 28 16 17 1 29 16 43 1 30 16 44 1 31 17 18 1 32 17 45 1 33 17 46 1 34 18 19 1 35 18 21 1 36 19 20 1 37 19 47 1 38 19 48 1 39 20 49 1 40 20 50 1 41 21 22 1 42 21 28 1 43 21 51 1 44 22 27 ar 45 22 23 ar 46 23 24 ar 47 23 52 1 48 24 25 ar 49 24 53 1 50 25 26 ar 51 25 54 1 52 26 27 ar 53 26 55 1 54 27 56 1 55 28 33 ar 56 28 29 ar 57 29 30 ar 58 29 57 1 59 30 31 ar 60 30 58 1 61 31 32 ar 62 31 59 1 63 32 33 ar 64 32 60 1 65 33 61 1 @MOLECULE ZINC10109552 63 66 0 0 0 SMALL USER_CHARGES [1-(3,5-dimethylisoxazol-4-yl)sulfonyl-4-piperidyl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-methanone @ATOM 1 C1 -9.5923 0.5973 8.7120 C.3 1 <0> -0.1533 2 C2 -8.5034 1.4175 8.0175 C.3 1 <0> 0.0550 3 O1 -9.0974 2.2485 7.0181 O.3 1 <0> -0.3166 4 C3 -8.2619 3.0468 6.3030 C.ar 1 <0> 0.1321 5 C4 -8.7711 3.8792 5.3169 C.ar 1 <0> -0.1497 6 C5 -7.9196 4.6895 4.5910 C.ar 1 <0> -0.0631 7 C6 -6.5609 4.6716 4.8470 C.ar 1 <0> -0.1254 8 C7 -6.0503 3.8387 5.8254 C.ar 1 <0> -0.0632 9 C8 -6.8982 3.0304 6.5576 C.ar 1 <0> -0.2084 10 C9 -5.6344 5.5569 4.0540 C.3 1 <0> 0.1821 11 H1 -6.1233 5.8742 3.1329 H 1 <0> 0.0829 12 C10 -5.2392 6.7918 4.8908 C.3 1 <0> -0.1244 13 C11 -3.7465 6.9987 4.5213 C.3 1 <0> -0.1330 14 C12 -3.2617 5.5337 4.3621 C.3 1 <0> 0.0954 15 N1 -4.3965 4.8293 3.7380 N.am 1 <0> -0.6155 16 C13 -4.3135 3.7020 3.0041 C.2 1 <0> 0.5343 17 O2 -5.3037 3.2550 2.4651 O.2 1 <0> -0.5237 18 C14 -2.9902 2.9968 2.8532 C.3 1 <0> -0.0988 19 C15 -3.2227 1.4857 2.7845 C.3 1 <0> -0.1198 20 C16 -1.8732 0.7704 2.6660 C.3 1 <0> 0.1200 21 N2 -1.1451 1.3219 1.5152 N.pl3 1 <0> -0.9945 22 C17 -0.9401 2.7748 1.4392 C.3 1 <0> 0.1217 23 C18 -2.3048 3.4682 1.5687 C.3 1 <0> -0.1253 24 S1 -0.5606 0.3243 0.3297 S.o2 1 <0> 2.7250 25 O3 -0.4001 -0.9580 0.9206 O.2 1 <0> -0.9477 26 O4 0.5139 1.0170 -0.2909 O.2 1 <0> -0.9424 27 C19 -1.8254 0.1636 -0.8865 C.2 1 <0> -0.8005 28 C20 -2.0415 0.9676 -2.0292 C.2 1 <0> 0.1077 29 N3 -3.0858 0.4766 -2.6317 N.2 1 <0> -0.3594 30 O5 -3.5291 -0.4825 -2.0438 O.3 1 <0> 0.1018 31 C21 -2.8122 -0.7623 -0.9463 C.2 1 <0> 0.1170 32 C22 -3.0570 -1.8842 0.0297 C.3 1 <0> -0.1197 33 C23 -1.2251 2.1576 -2.4634 C.3 1 <0> -0.0908 34 H2 -9.1391 -0.0365 9.4743 H 1 <0> 0.0792 35 H3 -10.3114 1.2700 9.1794 H 1 <0> 0.0669 36 H4 -10.1020 -0.0259 7.9773 H 1 <0> 0.0669 37 H5 -7.7842 0.7448 7.5501 H 1 <0> 0.0612 38 H6 -7.9936 2.0407 8.7522 H 1 <0> 0.0615 39 H7 -9.8323 3.8941 5.1171 H 1 <0> 0.1309 40 H8 -8.3155 5.3377 3.8233 H 1 <0> 0.1279 41 H9 -4.9881 3.8231 6.0202 H 1 <0> 0.1177 42 H10 -6.4994 2.3835 7.3250 H 1 <0> 0.1258 43 H11 -5.8320 7.6595 4.6014 H 1 <0> 0.0860 44 H12 -5.3480 6.5869 5.9558 H 1 <0> 0.0808 45 H13 -3.6483 7.5501 3.5862 H 1 <0> 0.0794 46 H14 -3.2105 7.5004 5.3270 H 1 <0> 0.0876 47 H15 -3.0344 5.0990 5.3355 H 1 <0> 0.0705 48 H16 -2.3866 5.4925 3.7136 H 1 <0> 0.0800 49 H17 -2.3559 3.2280 3.7090 H 1 <0> 0.0941 50 H18 -3.8363 1.2512 1.9146 H 1 <0> 0.0798 51 H19 -3.7321 1.1539 3.6892 H 1 <0> 0.0813 52 H20 -2.0372 -0.2969 2.5172 H 1 <0> 0.0962 53 H21 -1.2928 0.9277 3.5751 H 1 <0> 0.0830 54 H22 -0.2863 3.0945 2.2507 H 1 <0> 0.0847 55 H23 -0.4882 3.0305 0.4808 H 1 <0> 0.0968 56 H24 -2.9271 3.2151 0.7103 H 1 <0> 0.0767 57 H25 -2.1607 4.5479 1.6084 H 1 <0> 0.0822 58 H26 -3.7263 -1.5401 0.8183 H 1 <0> 0.1062 59 H27 -3.5124 -2.7263 -0.4915 H 1 <0> 0.1016 60 H28 -2.1096 -2.1976 0.4682 H 1 <0> 0.1256 61 H29 -0.4195 1.8260 -3.1184 H 1 <0> 0.0955 62 H30 -1.8634 2.8600 -2.9994 H 1 <0> 0.0860 63 H31 -0.8021 2.6474 -1.5864 H 1 <0> 0.0881 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 37 1 7 2 38 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 39 1 13 6 7 ar 14 6 40 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 41 1 19 9 42 1 20 10 11 1 21 10 15 1 22 10 12 1 23 12 13 1 24 12 43 1 25 12 44 1 26 13 14 1 27 13 45 1 28 13 46 1 29 14 15 1 30 14 47 1 31 14 48 1 32 15 16 am 33 16 17 2 34 16 18 1 35 18 23 1 36 18 19 1 37 18 49 1 38 19 20 1 39 19 50 1 40 19 51 1 41 20 21 1 42 20 52 1 43 20 53 1 44 21 22 1 45 21 24 1 46 22 23 1 47 22 54 1 48 22 55 1 49 23 56 1 50 23 57 1 51 24 25 2 52 24 26 2 53 24 27 1 54 27 31 2 55 27 28 1 56 28 29 2 57 28 33 1 58 29 30 1 59 30 31 1 60 31 32 1 61 32 58 1 62 32 59 1 63 32 60 1 64 33 61 1 65 33 62 1 66 33 63 1 @MOLECULE ZINC10109551 63 66 0 0 0 SMALL USER_CHARGES [1-(3,5-dimethylisoxazol-4-yl)sulfonyl-4-piperidyl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-methanone @ATOM 1 C1 -2.5664 4.0424 0.0362 C.3 1 <0> -0.1532 2 C2 -1.1453 3.4755 0.0264 C.3 1 <0> 0.0554 3 O1 -1.2021 2.0477 0.0189 O.3 1 <0> -0.3164 4 C3 -0.0167 1.3831 0.0096 C.ar 1 <0> 0.1321 5 C4 1.1765 2.0907 0.0021 C.ar 1 <0> -0.2087 6 C5 2.3801 1.4128 -0.0135 C.ar 1 <0> -0.0626 7 C6 2.3962 0.0303 -0.0207 C.ar 1 <0> -0.1236 8 C7 1.2083 -0.6773 -0.0131 C.ar 1 <0> -0.0634 9 C8 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1496 10 C9 3.7106 -0.7066 -0.0372 C.3 1 <0> 0.1824 11 H1 3.5566 -1.7315 -0.3747 H 1 <0> 0.0834 12 C10 4.3318 -0.7036 1.3755 C.3 1 <0> -0.1244 13 C11 5.8454 -0.5184 1.0892 C.3 1 <0> -0.1341 14 C12 5.8164 0.4248 -0.1393 C.3 1 <0> 0.0944 15 N1 4.6562 -0.0225 -0.9313 N.am 1 <0> -0.6147 16 C13 4.4896 0.1652 -2.2555 C.2 1 <0> 0.5326 17 O2 3.4902 -0.2469 -2.8053 O.2 1 <0> -0.5223 18 C14 5.5451 0.8871 -3.0529 C.3 1 <0> -0.0991 19 C15 5.7246 2.3019 -2.4979 C.3 1 <0> -0.1369 20 C16 6.8226 3.0206 -3.2883 C.3 1 <0> 0.1206 21 N2 6.4853 2.9716 -4.7174 N.pl3 1 <0> -0.9944 22 C17 6.2038 1.6673 -5.3325 C.3 1 <0> 0.1191 23 C18 5.1130 0.9637 -4.5190 C.3 1 <0> -0.1163 24 S1 6.4231 4.3601 -5.6178 S.o2 1 <0> 2.7238 25 O3 7.2465 5.3105 -4.9560 O.2 1 <0> -0.9468 26 O4 6.6364 3.9775 -6.9696 O.2 1 <0> -0.9425 27 C19 4.7728 4.9699 -5.5215 C.2 1 <0> -0.7985 28 C20 3.6861 4.6798 -6.3782 C.2 1 <0> 0.1110 29 N3 2.6688 5.3514 -5.9216 N.2 1 <0> -0.3597 30 O5 2.9649 5.9982 -4.9437 O.3 1 <0> 0.1017 31 C21 4.2530 5.8298 -4.6131 C.2 1 <0> 0.1108 32 C22 4.9794 6.4705 -3.4587 C.3 1 <0> -0.1015 33 C23 3.7016 3.7705 -7.5799 C.3 1 <0> -0.1076 34 H2 -3.0985 3.7046 -0.8531 H 1 <0> 0.0669 35 H3 -3.0900 3.6950 0.9268 H 1 <0> 0.0671 36 H4 -2.5230 5.1316 0.0419 H 1 <0> 0.0792 37 H5 -0.6132 3.8133 0.9157 H 1 <0> 0.0614 38 H6 -0.6217 3.8230 -0.8642 H 1 <0> 0.0603 39 H7 1.1645 3.1706 0.0076 H 1 <0> 0.1245 40 H8 3.3093 1.9633 -0.0198 H 1 <0> 0.1165 41 H9 1.2235 -1.7571 -0.0187 H 1 <0> 0.1280 42 H10 -0.9255 -0.5572 0.0083 H 1 <0> 0.1308 43 H11 3.9461 0.1285 1.9646 H 1 <0> 0.0807 44 H12 4.1480 -1.6523 1.8797 H 1 <0> 0.0862 45 H13 6.3152 -1.4699 0.8402 H 1 <0> 0.0794 46 H14 6.3477 -0.0454 1.9330 H 1 <0> 0.0878 47 H15 6.7338 0.3214 -0.7188 H 1 <0> 0.0811 48 H16 5.6833 1.4592 0.1775 H 1 <0> 0.0721 49 H17 6.4885 0.3460 -2.9801 H 1 <0> 0.1023 50 H18 4.7883 2.8517 -2.5932 H 1 <0> 0.0721 51 H19 6.0095 2.2472 -1.4472 H 1 <0> 0.0887 52 H20 7.7783 2.5238 -3.1211 H 1 <0> 0.0854 53 H21 6.8865 4.0591 -2.9633 H 1 <0> 0.0945 54 H22 7.1090 1.0601 -5.3321 H 1 <0> 0.0834 55 H23 5.8594 1.8129 -6.3564 H 1 <0> 0.0971 56 H24 4.9625 -0.0437 -4.9071 H 1 <0> 0.0877 57 H25 4.1824 1.5262 -4.5951 H 1 <0> 0.0739 58 H26 5.4126 7.4170 -3.7823 H 1 <0> 0.1130 59 H27 4.2785 6.6516 -2.6438 H 1 <0> 0.0986 60 H28 5.7726 5.8066 -3.1149 H 1 <0> 0.1033 61 H29 3.4461 2.7567 -7.2717 H 1 <0> 0.0902 62 H30 2.9739 4.1223 -8.3111 H 1 <0> 0.0877 63 H31 4.6962 3.7749 -8.0260 H 1 <0> 0.1090 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 37 1 7 2 38 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 39 1 13 6 7 ar 14 6 40 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 41 1 19 9 42 1 20 10 11 1 21 10 15 1 22 10 12 1 23 12 13 1 24 12 43 1 25 12 44 1 26 13 14 1 27 13 45 1 28 13 46 1 29 14 15 1 30 14 47 1 31 14 48 1 32 15 16 am 33 16 17 2 34 16 18 1 35 18 23 1 36 18 19 1 37 18 49 1 38 19 20 1 39 19 50 1 40 19 51 1 41 20 21 1 42 20 52 1 43 20 53 1 44 21 22 1 45 21 24 1 46 22 23 1 47 22 54 1 48 22 55 1 49 23 56 1 50 23 57 1 51 24 25 2 52 24 26 2 53 24 27 1 54 27 31 2 55 27 28 1 56 28 29 2 57 28 33 1 58 29 30 1 59 30 31 1 60 31 32 1 61 32 58 1 62 32 59 1 63 32 60 1 64 33 61 1 65 33 62 1 66 33 63 1 @MOLECULE ZINC10109546 52 55 0 0 0 SMALL USER_CHARGES 2-furyl-[4-[[1-(2-thienylsulfonyl)-3-piperidyl]carbonyl]piperazin-1-yl]-methanone @ATOM 1 C1 11.2008 0.0167 -6.2294 C.2 1 <0> -0.2221 2 C2 10.7728 -0.6907 -5.0952 C.2 1 <0> -0.1101 3 C3 9.4746 -0.3297 -4.8741 C.2 1 <0> -0.0857 4 O1 9.1184 0.5535 -5.8298 O.3 1 <0> -0.1608 5 C4 10.1584 0.7691 -6.6457 C.2 1 <0> -0.0091 6 C5 8.6159 -0.8208 -3.7914 C.2 1 <0> 0.6064 7 O2 9.0117 -1.7044 -3.0541 O.2 1 <0> -0.5161 8 N1 7.3885 -0.2936 -3.6129 N.am 1 <0> -0.6055 9 C6 6.8514 0.6900 -4.5637 C.3 1 <0> 0.0755 10 C7 6.4489 1.9511 -3.7892 C.3 1 <0> 0.0985 11 N2 5.6237 1.5531 -2.6400 N.am 1 <0> -0.6146 12 C8 6.1630 0.5737 -1.6862 C.3 1 <0> 0.0882 13 C9 6.5633 -0.6916 -2.4637 C.3 1 <0> 0.0953 14 C10 4.3966 2.0810 -2.4610 C.2 1 <0> 0.5257 15 O3 3.9225 2.8129 -3.3039 O.2 1 <0> -0.5259 16 C11 3.6137 1.7618 -1.2135 C.3 1 <0> -0.1263 17 H1 4.3011 1.5029 -0.4082 H 1 <0> 0.0979 18 C12 2.7844 2.9814 -0.8049 C.3 1 <0> -0.0999 19 C13 2.0141 2.6693 0.4802 C.3 1 <0> -0.1344 20 C14 1.0552 1.4969 0.2236 C.3 1 <0> 0.1155 21 N3 1.8304 0.3661 -0.3045 N.pl3 1 <0> -0.9914 22 C15 2.6772 0.5805 -1.4859 C.3 1 <0> 0.1325 23 S1 1.7462 -1.1235 0.4141 S.o2 1 <0> 2.7212 24 O4 2.0996 -2.0748 -0.5806 O.2 1 <0> -0.9427 25 O5 0.5065 -1.1706 1.1070 O.2 1 <0> -0.9412 26 C16 3.0107 -1.1830 1.6397 C.2 1 <0> -0.7685 27 C17 2.9499 -0.8296 2.9468 C.2 1 <0> -0.0017 28 C18 4.0804 -0.9635 3.7308 C.2 1 <0> -0.1920 29 C19 5.2165 -1.4444 3.1693 C.2 1 <0> -0.1266 30 S2 4.7024 -1.7318 1.4839 S.3 1 <0> 0.1572 31 H2 12.1794 -0.0312 -6.6839 H 1 <0> 0.1585 32 H3 11.3569 -1.3861 -4.5107 H 1 <0> 0.1613 33 H4 10.1621 1.4321 -7.4982 H 1 <0> 0.2115 34 H5 5.9776 0.2744 -5.0655 H 1 <0> 0.0810 35 H6 7.6123 0.9417 -5.3024 H 1 <0> 0.1263 36 H7 5.8760 2.6124 -4.4393 H 1 <0> 0.1092 37 H8 7.3417 2.4678 -3.4370 H 1 <0> 0.0750 38 H9 7.0375 0.9919 -1.1876 H 1 <0> 0.0812 39 H10 5.4014 0.3251 -0.9471 H 1 <0> 0.0994 40 H11 5.6690 -1.2056 -2.8161 H 1 <0> 0.0826 41 H12 7.1351 -1.3554 -1.8152 H 1 <0> 0.1114 42 H13 3.4466 3.8302 -0.6344 H 1 <0> 0.0706 43 H14 2.0800 3.2246 -1.6004 H 1 <0> 0.0823 44 H15 2.7166 2.4019 1.2695 H 1 <0> 0.0690 45 H16 1.4420 3.5461 0.7834 H 1 <0> 0.0849 46 H17 0.2986 1.7924 -0.5032 H 1 <0> 0.0838 47 H18 0.5739 1.2056 1.1572 H 1 <0> 0.0955 48 H19 3.2664 -0.3156 -1.6807 H 1 <0> 0.0939 49 H20 2.0500 0.8003 -2.3499 H 1 <0> 0.0912 50 H21 2.0317 -0.4493 3.3696 H 1 <0> 0.1477 51 H22 4.0587 -0.6895 4.7752 H 1 <0> 0.1467 52 H23 6.1812 -1.6136 3.6243 H 1 <0> 0.1977 @BOND 1 1 5 2 2 1 2 1 3 1 31 1 4 2 3 2 5 2 32 1 6 3 4 1 7 3 6 1 8 4 5 1 9 5 33 1 10 6 7 2 11 6 8 am 12 8 13 1 13 8 9 1 14 9 10 1 15 9 34 1 16 9 35 1 17 10 11 1 18 10 36 1 19 10 37 1 20 11 12 1 21 11 14 am 22 12 13 1 23 12 38 1 24 12 39 1 25 13 40 1 26 13 41 1 27 14 15 2 28 14 16 1 29 16 17 1 30 16 22 1 31 16 18 1 32 18 19 1 33 18 42 1 34 18 43 1 35 19 20 1 36 19 44 1 37 19 45 1 38 20 21 1 39 20 46 1 40 20 47 1 41 21 22 1 42 21 23 1 43 22 48 1 44 22 49 1 45 23 24 2 46 23 25 2 47 23 26 1 48 26 30 1 49 26 27 2 50 27 28 1 51 27 50 1 52 28 29 2 53 28 51 1 54 29 30 1 55 29 52 1 @MOLECULE ZINC10109545 52 55 0 0 0 SMALL USER_CHARGES 2-furyl-[4-[[1-(2-thienylsulfonyl)-3-piperidyl]carbonyl]piperazin-1-yl]-methanone @ATOM 1 C1 -2.1866 3.9370 3.4832 C.2 1 <0> -0.2214 2 C2 -1.7252 2.6239 3.3013 C.2 1 <0> -0.1099 3 C3 -0.5716 2.7100 2.5759 C.2 1 <0> -0.0857 4 O1 -0.3312 4.0141 2.3275 O.3 1 <0> -0.1619 5 C4 -1.3055 4.7568 2.8686 C.2 1 <0> -0.0098 6 C5 0.2632 1.5829 2.1474 C.2 1 <0> 0.6058 7 O2 -0.1063 0.4410 2.3487 O.2 1 <0> -0.5152 8 N1 1.4369 1.8117 1.5257 N.am 1 <0> -0.6067 9 C6 1.8375 3.1786 1.1636 C.3 1 <0> 0.0755 10 C7 3.2168 3.4605 1.7830 C.3 1 <0> 0.0888 11 N2 4.1162 2.3470 1.4497 N.am 1 <0> -0.6134 12 C8 3.7131 0.9796 1.8069 C.3 1 <0> 0.0972 13 C9 2.3363 0.6983 1.1924 C.3 1 <0> 0.0996 14 C10 5.2895 2.5757 0.8272 C.2 1 <0> 0.5276 15 O3 5.9766 1.6435 0.4669 O.2 1 <0> -0.5298 16 C11 5.7477 3.9897 0.5790 C.3 1 <0> -0.1220 17 H1 5.2937 4.6537 1.3146 H 1 <0> 0.1006 18 C12 5.3291 4.4227 -0.8280 C.3 1 <0> -0.1069 19 C13 5.7651 5.8698 -1.0691 C.3 1 <0> -0.1291 20 C14 7.2909 5.9626 -0.9686 C.3 1 <0> 0.1127 21 N3 7.7138 5.4128 0.3267 N.pl3 1 <0> -0.9942 22 C15 7.2733 4.0613 0.6982 C.3 1 <0> 0.1333 23 S1 8.6692 6.2994 1.3481 S.o2 1 <0> 2.7248 24 O4 8.4621 7.6652 1.0148 O.2 1 <0> -0.9435 25 O5 8.4452 5.7921 2.6564 O.2 1 <0> -0.9449 26 C16 10.3446 5.9312 0.9453 C.2 1 <0> -0.7688 27 C17 11.1634 6.5446 0.0561 C.2 1 <0> -0.0048 28 C18 12.4562 6.0798 -0.0960 C.2 1 <0> -0.1935 29 C19 12.8670 5.0241 0.6485 C.2 1 <0> -0.1300 30 S2 11.4066 4.6583 1.6079 S.3 1 <0> 0.1671 31 H2 -3.0780 4.2359 4.0147 H 1 <0> 0.1586 32 H3 -2.1924 1.7204 3.6644 H 1 <0> 0.1614 33 H4 -1.3734 5.8337 2.8251 H 1 <0> 0.2118 34 H5 1.8956 3.2674 0.0787 H 1 <0> 0.0798 35 H6 1.1079 3.8888 1.5527 H 1 <0> 0.1272 36 H7 3.1240 3.5441 2.8659 H 1 <0> 0.0804 37 H8 3.6168 4.3886 1.3749 H 1 <0> 0.1032 38 H9 3.6556 0.8866 2.8914 H 1 <0> 0.0767 39 H10 4.4408 0.2693 1.4144 H 1 <0> 0.1101 40 H11 1.9362 -0.2299 1.6006 H 1 <0> 0.1089 41 H12 2.4267 0.6127 0.1096 H 1 <0> 0.0783 42 H13 5.8031 3.7732 -1.5639 H 1 <0> 0.0777 43 H14 4.2457 4.3492 -0.9233 H 1 <0> 0.0722 44 H15 5.3110 6.5165 -0.3183 H 1 <0> 0.0738 45 H16 5.4460 6.1857 -2.0623 H 1 <0> 0.0861 46 H17 7.5990 7.0056 -1.0409 H 1 <0> 0.0981 47 H18 7.7479 5.3898 -1.7754 H 1 <0> 0.0753 48 H19 7.5698 3.8498 1.7255 H 1 <0> 0.0979 49 H20 7.7268 3.3318 0.0272 H 1 <0> 0.0896 50 H21 10.8110 7.3843 -0.5245 H 1 <0> 0.1475 51 H22 13.1288 6.5503 -0.7978 H 1 <0> 0.1465 52 H23 13.8293 4.5341 0.6609 H 1 <0> 0.1976 @BOND 1 1 5 2 2 1 2 1 3 1 31 1 4 2 3 2 5 2 32 1 6 3 4 1 7 3 6 1 8 4 5 1 9 5 33 1 10 6 7 2 11 6 8 am 12 8 13 1 13 8 9 1 14 9 10 1 15 9 34 1 16 9 35 1 17 10 11 1 18 10 36 1 19 10 37 1 20 11 12 1 21 11 14 am 22 12 13 1 23 12 38 1 24 12 39 1 25 13 40 1 26 13 41 1 27 14 15 2 28 14 16 1 29 16 17 1 30 16 22 1 31 16 18 1 32 18 19 1 33 18 42 1 34 18 43 1 35 19 20 1 36 19 44 1 37 19 45 1 38 20 21 1 39 20 46 1 40 20 47 1 41 21 22 1 42 21 23 1 43 22 48 1 44 22 49 1 45 23 24 2 46 23 25 2 47 23 26 1 48 26 30 1 49 26 27 2 50 27 28 1 51 27 50 1 52 28 29 2 53 28 51 1 54 29 30 1 55 29 52 1 @MOLECULE ZINC10109527 57 61 0 0 0 SMALL USER_CHARGES [4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylsulfonyl)piperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]-methanone @ATOM 1 C1 3.9164 -5.3290 -10.5049 C.3 1 <0> -0.1007 2 C2 3.2021 -6.1999 -9.5037 C.2 1 <0> 0.0867 3 C3 2.7156 -7.4420 -9.7288 C.2 1 <0> -0.2608 4 C4 2.1287 -7.8974 -8.5427 C.2 1 <0> 0.0612 5 N1 2.2618 -6.9665 -7.6331 N.2 1 <0> -0.2879 6 N2 2.9302 -5.8798 -8.2118 N.pl3 1 <0> -0.3341 7 C5 3.2634 -4.6819 -7.5722 C.ar 1 <0> 0.1800 8 C6 2.4077 -4.1443 -6.6169 C.ar 1 <0> -0.1144 9 C7 2.7326 -2.9646 -5.9849 C.ar 1 <0> -0.0723 10 C8 3.9236 -2.3079 -6.3045 C.ar 1 <0> -0.1324 11 C9 4.7781 -2.8479 -7.2689 C.ar 1 <0> -0.0448 12 C10 4.4494 -4.0307 -7.8931 C.ar 1 <0> -0.1355 13 C11 4.2754 -1.0429 -5.6290 C.2 1 <0> 0.5658 14 O1 4.5845 -0.0681 -6.2866 O.2 1 <0> -0.5254 15 N3 4.2539 -0.9688 -4.2834 N.am 1 <0> -0.6032 16 C12 4.6808 0.2574 -3.5949 C.3 1 <0> 0.0966 17 C13 5.7852 -0.1023 -2.5933 C.3 1 <0> 0.1052 18 N4 5.3348 -1.2464 -1.7883 N.pl3 1 <0> -0.9970 19 C14 4.9132 -2.4745 -2.4767 C.3 1 <0> 0.1046 20 C15 3.8034 -2.1129 -3.4785 C.3 1 <0> 0.0787 21 S1 5.3094 -1.1558 -0.1350 S.o2 1 <0> 2.6942 22 O2 6.2518 -0.1574 0.2316 O.2 1 <0> -0.9476 23 O3 5.3876 -2.4906 0.3461 O.2 1 <0> -0.9473 24 C16 3.7229 -0.5454 0.3289 C.ar 1 <0> -0.6783 25 C17 2.6859 -1.4286 0.5658 C.ar 1 <0> -0.0156 26 C18 1.4399 -0.9536 0.9285 C.ar 1 <0> -0.1330 27 C19 1.2265 0.4109 1.0562 C.ar 1 <0> 0.1084 28 C20 2.2697 1.2985 0.8212 C.ar 1 <0> 0.0318 29 C21 3.5174 0.8153 0.4559 C.ar 1 <0> -0.0123 30 O4 2.0842 2.6408 0.9489 O.3 1 <0> -0.3022 31 C22 0.7302 3.1062 0.9502 C.3 1 <0> 0.0189 32 C23 -0.0854 2.2095 1.8914 C.3 1 <0> 0.0168 33 O5 -0.0083 0.8642 1.4058 O.3 1 <0> -0.3011 34 H1 4.9878 -5.5237 -10.4567 H 1 <0> 0.0853 35 H2 3.5511 -5.5529 -11.5071 H 1 <0> 0.0905 36 H3 3.7269 -4.2805 -10.2749 H 1 <0> 0.0765 37 H4 2.7701 -7.9863 -10.6601 H 1 <0> 0.1552 38 H5 1.6517 -8.8560 -8.4010 H 1 <0> 0.1912 39 H6 1.4870 -4.6524 -6.3706 H 1 <0> 0.1416 40 H7 2.0674 -2.5475 -5.2434 H 1 <0> 0.1398 41 H8 5.6973 -2.3404 -7.5218 H 1 <0> 0.1420 42 H9 5.1113 -4.4507 -8.6360 H 1 <0> 0.1407 43 H10 3.8339 0.6930 -3.0647 H 1 <0> 0.0764 44 H11 5.0658 0.9709 -4.3234 H 1 <0> 0.1094 45 H12 5.9796 0.7496 -1.9416 H 1 <0> 0.1069 46 H13 6.6963 -0.3682 -3.1293 H 1 <0> 0.0855 47 H14 5.7619 -2.9064 -3.0070 H 1 <0> 0.0859 48 H15 4.5315 -3.1897 -1.7480 H 1 <0> 0.1076 49 H16 2.8941 -1.8460 -2.9401 H 1 <0> 0.0811 50 H17 3.6061 -2.9639 -4.1305 H 1 <0> 0.1081 51 H18 2.8499 -2.4915 0.4667 H 1 <0> 0.1504 52 H19 0.6314 -1.6456 1.1124 H 1 <0> 0.1469 53 H20 4.3290 1.5031 0.2699 H 1 <0> 0.1520 54 H21 0.6961 4.1369 1.3033 H 1 <0> 0.1288 55 H22 0.3211 3.0496 -0.0585 H 1 <0> 0.0814 56 H23 0.3273 2.2624 2.8988 H 1 <0> 0.0845 57 H24 -1.1250 2.5370 1.9018 H 1 <0> 0.1292 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 37 1 9 4 5 2 10 4 38 1 11 5 6 1 12 6 7 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 39 1 17 9 10 ar 18 9 40 1 19 10 11 ar 20 10 13 1 21 11 12 ar 22 11 41 1 23 12 42 1 24 13 14 2 25 13 15 am 26 15 20 1 27 15 16 1 28 16 17 1 29 16 43 1 30 16 44 1 31 17 18 1 32 17 45 1 33 17 46 1 34 18 19 1 35 18 21 1 36 19 20 1 37 19 47 1 38 19 48 1 39 20 49 1 40 20 50 1 41 21 22 2 42 21 23 2 43 21 24 1 44 24 29 ar 45 24 25 ar 46 25 26 ar 47 25 51 1 48 26 27 ar 49 26 52 1 50 27 33 1 51 27 28 ar 52 28 29 ar 53 28 30 1 54 29 53 1 55 30 31 1 56 31 32 1 57 31 54 1 58 31 55 1 59 32 33 1 60 32 56 1 61 32 57 1 @MOLECULE ZINC63562772 59 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.4751 -0.5861 -0.4640 C.3 1 <0> 0.0242 2 O1 -3.1418 -1.9689 -0.3266 O.3 1 <0> -0.3144 3 C2 -2.2539 -2.2955 0.6486 C.ar 1 <0> 0.1438 4 C3 -1.7199 -1.3034 1.4599 C.ar 1 <0> -0.2099 5 C4 -0.8189 -1.6319 2.4508 C.ar 1 <0> -0.0405 6 C5 -0.4444 -2.9616 2.6376 C.ar 1 <0> -0.0778 7 C6 -0.9823 -3.9554 1.8215 C.ar 1 <0> -0.0569 8 C7 -1.8869 -3.6214 0.8356 C.ar 1 <0> -0.1528 9 C8 0.5250 -3.3182 3.7024 C.2 1 <0> 0.0341 10 C9 0.9562 -4.5677 3.9621 C.2 1 <0> -0.1603 11 C10 1.9181 -4.3866 5.1228 C.3 1 <0> -0.0621 12 H1 2.9224 -4.7055 4.8437 H 1 <0> 0.1720 13 N1 1.8823 -2.9348 5.3650 N.2 1 <0> -0.1133 14 N2 1.1078 -2.4297 4.5496 N.2 1 <0> -0.1474 15 C11 1.4388 -5.1438 6.3344 C.2 1 <0> 0.5591 16 O2 0.8606 -4.5587 7.2256 O.2 1 <0> -0.5039 17 N3 1.6526 -6.4712 6.4275 N.am 1 <0> -0.6078 18 C12 2.3572 -7.1922 5.3581 C.3 1 <0> 0.0865 19 C13 3.5512 -7.9341 5.9715 C.3 1 <0> 0.0803 20 N4 3.0844 -8.6864 7.1445 N.am 1 <0> -0.6085 21 C14 2.3798 -7.9654 8.2139 C.3 1 <0> 0.0982 22 C15 1.1908 -7.2225 7.6031 C.3 1 <0> 0.1002 23 C16 3.2983 -10.0138 7.2377 C.2 1 <0> 0.5689 24 O3 2.9692 -10.6135 8.2429 O.2 1 <0> -0.5246 25 C17 3.9320 -10.7395 6.1194 C.ar 1 <0> -0.1290 26 C18 5.1336 -10.2778 5.5767 C.ar 1 <0> -0.0877 27 C19 5.7242 -10.9566 4.5331 C.ar 1 <0> -0.1775 28 C20 5.1276 -12.0996 4.0183 C.ar 1 <0> 0.1249 29 C21 3.9283 -12.5656 4.5548 C.ar 1 <0> 0.0997 30 C22 3.3343 -11.8932 5.6052 C.ar 1 <0> -0.1237 31 O4 3.3459 -13.6850 4.0477 O.3 1 <0> -0.3024 32 C23 2.1181 -14.1054 4.6458 C.3 1 <0> 0.0230 33 O5 5.7133 -12.7649 2.9894 O.3 1 <0> -0.3009 34 C24 6.9406 -12.2322 2.4874 C.3 1 <0> 0.0230 35 H2 -2.5733 -0.0153 -0.6857 H 1 <0> 0.0587 36 H3 -4.1914 -0.4639 -1.2764 H 1 <0> 0.1034 37 H4 -3.9147 -0.2242 0.4655 H 1 <0> 0.0587 38 H5 -2.0101 -0.2734 1.3145 H 1 <0> 0.1354 39 H6 -0.4035 -0.8597 3.0814 H 1 <0> 0.1391 40 H7 -0.6941 -4.9864 1.9638 H 1 <0> 0.1314 41 H8 -2.3072 -4.3914 0.2057 H 1 <0> 0.1377 42 H9 0.6814 -5.4845 3.4617 H 1 <0> 0.1790 43 H10 1.6807 -7.9093 4.8931 H 1 <0> 0.0853 44 H11 2.7121 -6.4825 4.6108 H 1 <0> 0.0977 45 H12 3.9699 -8.6230 5.2379 H 1 <0> 0.1128 46 H13 4.3111 -7.2148 6.2769 H 1 <0> 0.0816 47 H14 2.0249 -8.6750 8.9612 H 1 <0> 0.1110 48 H15 3.0564 -7.2483 8.6789 H 1 <0> 0.0784 49 H16 0.7755 -6.5329 8.3381 H 1 <0> 0.1105 50 H17 0.4293 -7.9418 7.3016 H 1 <0> 0.0789 51 H18 5.5995 -9.3885 5.9748 H 1 <0> 0.1354 52 H19 6.6531 -10.5985 4.1145 H 1 <0> 0.1444 53 H20 2.4076 -12.2557 6.0251 H 1 <0> 0.1434 54 H21 1.7619 -15.0076 4.1487 H 1 <0> 0.1050 55 H22 2.2816 -14.3136 5.7032 H 1 <0> 0.0585 56 H23 1.3742 -13.3155 4.5419 H 1 <0> 0.0561 57 H24 7.3005 -12.8570 1.6699 H 1 <0> 0.1045 58 H25 6.7749 -11.2181 2.1239 H 1 <0> 0.0583 59 H26 7.6828 -12.2153 3.2856 H 1 <0> 0.0584 @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 14 1 18 9 10 2 19 10 11 1 20 10 42 1 21 11 12 1 22 11 13 1 23 11 15 1 24 13 14 2 25 15 16 2 26 15 17 am 27 17 22 1 28 17 18 1 29 18 19 1 30 18 43 1 31 18 44 1 32 19 20 1 33 19 45 1 34 19 46 1 35 20 21 1 36 20 23 am 37 21 22 1 38 21 47 1 39 21 48 1 40 22 49 1 41 22 50 1 42 23 24 2 43 23 25 1 44 25 30 ar 45 25 26 ar 46 26 27 ar 47 26 51 1 48 27 28 ar 49 27 52 1 50 28 29 ar 51 28 33 1 52 29 30 ar 53 29 31 1 54 30 53 1 55 31 32 1 56 32 54 1 57 32 55 1 58 32 56 1 59 33 34 1 60 34 57 1 61 34 58 1 62 34 59 1 @MOLECULE ZINC63562769 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5874 1.3686 1.0771 C.ar 1 <0> -0.1173 2 C2 1.1739 2.0864 0.0492 C.ar 1 <0> -0.0836 3 C3 1.7853 1.4279 -1.0017 C.ar 1 <0> -0.1128 4 C4 1.8140 0.0470 -1.0321 C.ar 1 <0> 0.0043 5 C5 1.2238 -0.6829 0.0024 C.ar 1 <0> -0.1251 6 C6 0.6088 -0.0102 1.0601 C.ar 1 <0> -0.0792 7 C7 1.2496 -2.1602 -0.0228 C.2 1 <0> 0.5663 8 O1 2.3072 -2.7476 -0.1418 O.2 1 <0> -0.5089 9 N1 0.1007 -2.8563 0.0862 N.am 1 <0> -0.6090 10 C8 -1.1953 -2.1634 0.0986 C.3 1 <0> 0.0903 11 C9 -2.0749 -2.7492 -1.0129 C.3 1 <0> 0.0992 12 N2 -2.0542 -4.2147 -0.9049 N.am 1 <0> -0.6073 13 C10 -0.7582 -4.9076 -0.9173 C.3 1 <0> 0.0860 14 C11 0.1211 -4.3222 0.1886 C.3 1 <0> 0.0985 15 C12 -3.2031 -4.9108 -0.7959 C.2 1 <0> 0.5602 16 O2 -4.2667 -4.3280 -0.7864 O.2 1 <0> -0.5037 17 C13 -3.1663 -6.4133 -0.6859 C.3 1 <0> -0.0647 18 H1 -2.4176 -6.8290 -1.3602 H 1 <0> 0.1746 19 C14 -2.8941 -6.8396 0.7457 C.2 1 <0> -0.1458 20 C15 -3.9927 -7.5398 1.0883 C.2 1 <0> 0.0243 21 N3 -4.8708 -7.5814 0.0521 N.2 1 <0> -0.1471 22 N4 -4.4930 -6.9876 -0.9646 N.2 1 <0> -0.1104 23 C16 -4.2127 -8.1762 2.4104 C.ar 1 <0> -0.0314 24 C17 -3.2458 -8.0675 3.4082 C.ar 1 <0> -0.0870 25 C18 -3.4551 -8.6612 4.6361 C.ar 1 <0> -0.1100 26 C19 -4.6229 -9.3645 4.8775 C.ar 1 <0> -0.0232 27 C20 -5.5864 -9.4754 3.8895 C.ar 1 <0> -0.1097 28 C21 -5.3893 -8.8800 2.6604 C.ar 1 <0> -0.0710 29 Cl1 -4.8798 -10.1102 6.4240 Cl 1 <0> -0.0615 30 Cl2 2.5809 -0.7788 -2.3526 Cl 1 <0> -0.0453 31 H2 0.1156 1.8897 1.8970 H 1 <0> 0.1383 32 H3 1.1536 3.1661 0.0679 H 1 <0> 0.1397 33 H4 2.2410 1.9942 -1.8005 H 1 <0> 0.1423 34 H5 0.1506 -0.5684 1.8631 H 1 <0> 0.1369 35 H6 -1.6795 -2.3104 1.0640 H 1 <0> 0.0805 36 H7 -1.0427 -1.0988 -0.0785 H 1 <0> 0.1041 37 H8 -3.0971 -2.3884 -0.8989 H 1 <0> 0.1112 38 H9 -1.6844 -2.4485 -1.9851 H 1 <0> 0.0813 39 H10 -0.9108 -5.9722 -0.7401 H 1 <0> 0.0979 40 H11 -0.2740 -4.7606 -1.8827 H 1 <0> 0.0869 41 H12 1.1429 -4.6829 0.0709 H 1 <0> 0.1128 42 H13 -0.2672 -4.6265 1.1606 H 1 <0> 0.0766 43 H14 -2.0228 -6.6304 1.3486 H 1 <0> 0.1803 44 H15 -2.3341 -7.5197 3.2206 H 1 <0> 0.1337 45 H16 -2.7064 -8.5775 5.4100 H 1 <0> 0.1403 46 H17 -6.4957 -10.0253 4.0825 H 1 <0> 0.1414 47 H18 -6.1436 -8.9629 1.8919 H 1 <0> 0.1461 @BOND 1 1 6 ar 2 1 2 ar 3 1 31 1 4 2 3 ar 5 2 32 1 6 3 4 ar 7 3 33 1 8 4 5 ar 9 4 30 1 10 5 6 ar 11 5 7 1 12 6 34 1 13 7 8 2 14 7 9 am 15 9 14 1 16 9 10 1 17 10 11 1 18 10 35 1 19 10 36 1 20 11 12 1 21 11 37 1 22 11 38 1 23 12 13 1 24 12 15 am 25 13 14 1 26 13 39 1 27 13 40 1 28 14 41 1 29 14 42 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 22 1 34 17 19 1 35 19 20 2 36 19 43 1 37 20 21 1 38 20 23 1 39 21 22 2 40 23 28 ar 41 23 24 ar 42 24 25 ar 43 24 44 1 44 25 26 ar 45 25 45 1 46 26 27 ar 47 26 29 1 48 27 28 ar 49 27 46 1 50 28 47 1 @MOLECULE ZINC63562767 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5874 1.3686 1.0771 C.ar 1 <0> -0.1171 2 C2 1.1739 2.0864 0.0492 C.ar 1 <0> -0.0838 3 C3 1.7853 1.4279 -1.0017 C.ar 1 <0> -0.1130 4 C4 1.8140 0.0470 -1.0321 C.ar 1 <0> 0.0041 5 C5 1.2238 -0.6829 0.0024 C.ar 1 <0> -0.1250 6 C6 0.6088 -0.0102 1.0601 C.ar 1 <0> -0.0789 7 C7 1.2496 -2.1602 -0.0228 C.2 1 <0> 0.5661 8 O1 2.3072 -2.7476 -0.1418 O.2 1 <0> -0.5094 9 N1 0.1007 -2.8563 0.0862 N.am 1 <0> -0.6090 10 C8 -1.1953 -2.1634 0.0986 C.3 1 <0> 0.0900 11 C9 -2.0749 -2.7492 -1.0129 C.3 1 <0> 0.0995 12 N2 -2.0542 -4.2147 -0.9049 N.am 1 <0> -0.6073 13 C10 -0.7582 -4.9076 -0.9173 C.3 1 <0> 0.0870 14 C11 0.1211 -4.3222 0.1886 C.3 1 <0> 0.0969 15 C12 -3.2031 -4.9108 -0.7959 C.2 1 <0> 0.5600 16 O2 -4.2667 -4.3280 -0.7864 O.2 1 <0> -0.5038 17 C13 -3.1663 -6.4133 -0.6859 C.3 1 <0> -0.0648 18 H1 -2.3517 -6.7304 -0.0348 H 1 <0> 0.1745 19 C14 -3.0336 -7.0483 -2.0587 C.2 1 <0> -0.1444 20 C15 -4.1554 -7.7833 -2.1841 C.2 1 <0> 0.0230 21 N3 -4.9267 -7.6650 -1.0715 N.2 1 <0> -0.1464 22 N4 -4.4547 -6.9304 -0.1959 N.2 1 <0> -0.1116 23 C16 -4.5005 -8.6057 -3.3698 C.ar 1 <0> -0.0313 24 C17 -3.6328 -8.6609 -4.4589 C.ar 1 <0> -0.0871 25 C18 -3.9583 -9.4271 -5.5593 C.ar 1 <0> -0.1099 26 C19 -5.1448 -10.1400 -5.5829 C.ar 1 <0> -0.0234 27 C20 -6.0103 -10.0884 -4.5034 C.ar 1 <0> -0.1098 28 C21 -5.6909 -9.3300 -3.3958 C.ar 1 <0> -0.0712 29 Cl1 -5.5492 -11.1012 -6.9707 Cl 1 <0> -0.0615 30 Cl2 2.5809 -0.7788 -2.3526 Cl 1 <0> -0.0460 31 H2 0.1156 1.8897 1.8970 H 1 <0> 0.1385 32 H3 1.1536 3.1661 0.0679 H 1 <0> 0.1396 33 H4 2.2410 1.9942 -1.8005 H 1 <0> 0.1421 34 H5 0.1506 -0.5684 1.8631 H 1 <0> 0.1374 35 H6 -1.6795 -2.3104 1.0640 H 1 <0> 0.0821 36 H7 -1.0427 -1.0988 -0.0785 H 1 <0> 0.1039 37 H8 -3.0971 -2.3884 -0.8989 H 1 <0> 0.1112 38 H9 -1.6844 -2.4485 -1.9851 H 1 <0> 0.0800 39 H10 -0.9108 -5.9722 -0.7401 H 1 <0> 0.0980 40 H11 -0.2740 -4.7606 -1.8827 H 1 <0> 0.0861 41 H12 1.1429 -4.6829 0.0709 H 1 <0> 0.1125 42 H13 -0.2672 -4.6265 1.1606 H 1 <0> 0.0793 43 H14 -2.2276 -6.9369 -2.7689 H 1 <0> 0.1811 44 H15 -2.7072 -8.1046 -4.4417 H 1 <0> 0.1340 45 H16 -3.2864 -9.4705 -6.4038 H 1 <0> 0.1404 46 H17 -6.9349 -10.6460 -4.5267 H 1 <0> 0.1413 47 H18 -6.3643 -9.2942 -2.5522 H 1 <0> 0.1461 @BOND 1 1 6 ar 2 1 2 ar 3 1 31 1 4 2 3 ar 5 2 32 1 6 3 4 ar 7 3 33 1 8 4 5 ar 9 4 30 1 10 5 6 ar 11 5 7 1 12 6 34 1 13 7 8 2 14 7 9 am 15 9 14 1 16 9 10 1 17 10 11 1 18 10 35 1 19 10 36 1 20 11 12 1 21 11 37 1 22 11 38 1 23 12 13 1 24 12 15 am 25 13 14 1 26 13 39 1 27 13 40 1 28 14 41 1 29 14 42 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 22 1 34 17 19 1 35 19 20 2 36 19 43 1 37 20 21 1 38 20 23 1 39 21 22 2 40 23 28 ar 41 23 24 ar 42 24 25 ar 43 24 44 1 44 25 26 ar 45 25 45 1 46 26 27 ar 47 26 29 1 48 27 28 ar 49 27 46 1 50 28 47 1 @MOLECULE ZINC63562764 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5874 1.3686 1.0771 C.ar 1 <0> -0.1171 2 C2 1.1739 2.0864 0.0492 C.ar 1 <0> -0.0837 3 C3 1.7853 1.4279 -1.0017 C.ar 1 <0> -0.1130 4 C4 1.8140 0.0470 -1.0321 C.ar 1 <0> 0.0041 5 C5 1.2238 -0.6829 0.0024 C.ar 1 <0> -0.1250 6 C6 0.6088 -0.0102 1.0601 C.ar 1 <0> -0.0790 7 C7 1.2496 -2.1602 -0.0228 C.2 1 <0> 0.5661 8 O1 2.3072 -2.7476 -0.1418 O.2 1 <0> -0.5093 9 N1 0.1007 -2.8563 0.0862 N.am 1 <0> -0.6090 10 C8 -1.1953 -2.1634 0.0986 C.3 1 <0> 0.0900 11 C9 -2.0749 -2.7492 -1.0129 C.3 1 <0> 0.0995 12 N2 -2.0542 -4.2147 -0.9049 N.am 1 <0> -0.6072 13 C10 -0.7582 -4.9076 -0.9173 C.3 1 <0> 0.0870 14 C11 0.1211 -4.3222 0.1886 C.3 1 <0> 0.0970 15 C12 -3.2031 -4.9108 -0.7959 C.2 1 <0> 0.5600 16 O2 -4.2667 -4.3280 -0.7864 O.2 1 <0> -0.5036 17 C13 -3.1663 -6.4133 -0.6859 C.3 1 <0> -0.0651 18 H1 -2.3517 -6.7304 -0.0348 H 1 <0> 0.1749 19 C14 -3.0336 -7.0483 -2.0587 C.2 1 <0> -0.1418 20 C15 -4.1554 -7.7833 -2.1840 C.2 1 <0> 0.0206 21 N3 -4.9267 -7.6650 -1.0715 N.2 1 <0> -0.1461 22 N4 -4.4547 -6.9304 -0.1959 N.2 1 <0> -0.1113 23 C16 -4.5006 -8.6057 -3.3698 C.ar 1 <0> -0.0195 24 C17 -3.6328 -8.6610 -4.4589 C.ar 1 <0> -0.0943 25 C18 -3.9582 -9.4277 -5.5591 C.ar 1 <0> -0.0901 26 C19 -5.1442 -10.1411 -5.5821 C.ar 1 <0> -0.0802 27 C20 -6.0095 -10.0896 -4.5030 C.ar 1 <0> -0.0900 28 C21 -5.6909 -9.3300 -3.3958 C.ar 1 <0> -0.0782 29 Br1 -5.5840 -11.1893 -7.0934 Br 1 <0> -0.0421 30 Cl1 2.5809 -0.7788 -2.3526 Cl 1 <0> -0.0460 31 H2 0.1156 1.8897 1.8970 H 1 <0> 0.1385 32 H3 1.1536 3.1661 0.0679 H 1 <0> 0.1396 33 H4 2.2410 1.9942 -1.8005 H 1 <0> 0.1421 34 H5 0.1506 -0.5684 1.8631 H 1 <0> 0.1374 35 H6 -1.6795 -2.3104 1.0640 H 1 <0> 0.0821 36 H7 -1.0427 -1.0988 -0.0785 H 1 <0> 0.1039 37 H8 -3.0971 -2.3884 -0.8989 H 1 <0> 0.1113 38 H9 -1.6844 -2.4485 -1.9851 H 1 <0> 0.0801 39 H10 -0.9108 -5.9722 -0.7401 H 1 <0> 0.0979 40 H11 -0.2740 -4.7606 -1.8827 H 1 <0> 0.0862 41 H12 1.1429 -4.6829 0.0709 H 1 <0> 0.1125 42 H13 -0.2672 -4.6265 1.1606 H 1 <0> 0.0793 43 H14 -2.2279 -6.9364 -2.7692 H 1 <0> 0.1815 44 H15 -2.7074 -8.1044 -4.4420 H 1 <0> 0.1338 45 H16 -3.2866 -9.4709 -6.4037 H 1 <0> 0.1397 46 H17 -6.9336 -10.6480 -4.5259 H 1 <0> 0.1406 47 H18 -6.3648 -9.2937 -2.5526 H 1 <0> 0.1458 @BOND 1 1 6 ar 2 1 2 ar 3 1 31 1 4 2 3 ar 5 2 32 1 6 3 4 ar 7 3 33 1 8 4 5 ar 9 4 30 1 10 5 6 ar 11 5 7 1 12 6 34 1 13 7 8 2 14 7 9 am 15 9 14 1 16 9 10 1 17 10 11 1 18 10 35 1 19 10 36 1 20 11 12 1 21 11 37 1 22 11 38 1 23 12 13 1 24 12 15 am 25 13 14 1 26 13 39 1 27 13 40 1 28 14 41 1 29 14 42 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 22 1 34 17 19 1 35 19 20 2 36 19 43 1 37 20 21 1 38 20 23 1 39 21 22 2 40 23 28 ar 41 23 24 ar 42 24 25 ar 43 24 44 1 44 25 26 ar 45 25 45 1 46 26 27 ar 47 26 29 1 48 27 28 ar 49 27 46 1 50 28 47 1 @MOLECULE ZINC63562763 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1385 2.1598 1.4735 C.3 1 <0> -0.1192 2 C2 -0.1793 0.6760 1.2135 C.ar 1 <0> -0.0668 3 C3 -1.0660 -0.1223 1.9139 C.ar 1 <0> -0.1268 4 C4 -1.1079 -1.4815 1.6796 C.ar 1 <0> -0.0865 5 C5 -0.2548 -2.0498 0.7352 C.ar 1 <0> -0.0471 6 C6 0.6362 -1.2411 0.0328 C.ar 1 <0> -0.0460 7 C7 0.6659 0.1181 0.2715 C.ar 1 <0> -0.1225 8 C8 1.5617 -1.8483 -0.9898 C.3 1 <0> -0.1140 9 C9 -0.2950 -3.5108 0.4793 C.2 1 <0> 0.0293 10 C10 -0.1247 -4.4606 1.4191 C.2 1 <0> -0.1474 11 C11 -0.2567 -5.7623 0.6487 C.3 1 <0> -0.0649 12 H1 0.6665 -6.3389 0.7062 H 1 <0> 0.1725 13 N1 -0.5033 -5.3121 -0.7312 N.2 1 <0> -0.1166 14 N2 -0.5145 -4.0793 -0.7353 N.2 1 <0> -0.1418 15 C12 -1.4196 -6.5703 1.1644 C.2 1 <0> 0.5604 16 O1 -2.4765 -6.5599 0.5696 O.2 1 <0> -0.5042 17 N3 -1.2850 -7.3044 2.2867 N.am 1 <0> -0.6076 18 C13 -0.0122 -7.3217 3.0211 C.3 1 <0> 0.0863 19 C14 -0.2799 -6.9147 4.4753 C.3 1 <0> 0.0989 20 N4 -1.4036 -7.7119 4.9868 N.am 1 <0> -0.6080 21 C15 -2.6765 -7.6946 4.2524 C.3 1 <0> 0.0847 22 C16 -2.4105 -8.0972 2.8012 C.3 1 <0> 0.0990 23 C17 -1.2691 -8.4460 6.1091 C.2 1 <0> 0.5656 24 O2 -0.2351 -8.3982 6.7464 O.2 1 <0> -0.5092 25 C18 -2.3786 -9.3092 6.5647 C.ar 1 <0> -0.1239 26 C19 -3.6528 -8.7712 6.7559 C.ar 1 <0> -0.0829 27 C20 -4.6839 -9.5822 7.1808 C.ar 1 <0> -0.1169 28 C21 -4.4588 -10.9272 7.4185 C.ar 1 <0> -0.0839 29 C22 -3.1999 -11.4677 7.2321 C.ar 1 <0> -0.1122 30 C23 -2.1589 -10.6684 6.8007 C.ar 1 <0> 0.0049 31 Cl1 -0.5805 -11.3498 6.5594 Cl 1 <0> -0.0455 32 H2 -0.8410 2.6644 0.8101 H 1 <0> 0.0744 33 H3 -0.4136 2.3548 2.5101 H 1 <0> 0.0687 34 H4 0.8685 2.5336 1.2883 H 1 <0> 0.0689 35 H5 -1.7263 0.3192 2.6457 H 1 <0> 0.1272 36 H6 -1.8002 -2.1038 2.2271 H 1 <0> 0.1228 37 H7 1.3533 0.7465 -0.2753 H 1 <0> 0.1281 38 H8 1.1070 -1.7790 -1.9780 H 1 <0> 0.0811 39 H9 2.5094 -1.3098 -0.9874 H 1 <0> 0.0694 40 H10 1.7382 -2.8954 -0.7437 H 1 <0> 0.0598 41 H11 0.0625 -4.3273 2.4743 H 1 <0> 0.1790 42 H12 0.4120 -8.3254 2.9943 H 1 <0> 0.0864 43 H13 0.6826 -6.6160 2.5656 H 1 <0> 0.0981 44 H14 0.6081 -7.1054 5.0780 H 1 <0> 0.1124 45 H15 -0.5335 -5.8555 4.5180 H 1 <0> 0.0771 46 H16 -3.3712 -8.4003 4.7078 H 1 <0> 0.1079 47 H17 -3.1007 -6.6909 4.2792 H 1 <0> 0.0807 48 H18 -3.2992 -7.9035 2.2007 H 1 <0> 0.1106 49 H19 -2.1610 -9.1574 2.7584 H 1 <0> 0.0806 50 H20 -3.8303 -7.7219 6.5717 H 1 <0> 0.1379 51 H21 -5.6698 -9.1668 7.3289 H 1 <0> 0.1387 52 H22 -5.2703 -11.5572 7.7515 H 1 <0> 0.1398 53 H23 -3.0310 -12.5178 7.4200 H 1 <0> 0.1424 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 35 1 9 4 5 ar 10 4 36 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 8 1 15 7 37 1 16 8 38 1 17 8 39 1 18 8 40 1 19 9 14 1 20 9 10 2 21 10 11 1 22 10 41 1 23 11 12 1 24 11 13 1 25 11 15 1 26 13 14 2 27 15 16 2 28 15 17 am 29 17 22 1 30 17 18 1 31 18 19 1 32 18 42 1 33 18 43 1 34 19 20 1 35 19 44 1 36 19 45 1 37 20 21 1 38 20 23 am 39 21 22 1 40 21 46 1 41 21 47 1 42 22 48 1 43 22 49 1 44 23 24 2 45 23 25 1 46 25 30 ar 47 25 26 ar 48 26 27 ar 49 26 50 1 50 27 28 ar 51 27 51 1 52 28 29 ar 53 28 52 1 54 29 30 ar 55 29 53 1 56 30 31 1 @MOLECULE ZINC63562762 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0935 0.6759 -1.7179 C.3 1 <0> -0.1191 2 C2 -0.1181 -0.8170 -1.5141 C.ar 1 <0> -0.0673 3 C3 -0.9987 -1.3739 -0.6039 C.ar 1 <0> -0.1275 4 C4 -1.0257 -2.7404 -0.4135 C.ar 1 <0> -0.0874 5 C5 -0.1637 -3.5598 -1.1402 C.ar 1 <0> -0.0476 6 C6 0.7211 -2.9935 -2.0555 C.ar 1 <0> -0.0451 7 C7 0.7359 -1.6258 -2.2417 C.ar 1 <0> -0.1226 8 C8 1.6562 -3.8730 -2.8449 C.3 1 <0> -0.1154 9 C9 -0.1879 -5.0297 -0.9395 C.2 1 <0> 0.0282 10 C10 -0.0108 -5.6466 0.2447 C.2 1 <0> -0.1461 11 C11 -0.1268 -7.1224 -0.0930 C.3 1 <0> -0.0651 12 H1 -0.9648 -7.5740 0.4379 H 1 <0> 0.1727 13 N1 -0.3736 -7.1161 -1.5444 N.2 1 <0> -0.1175 14 N2 -0.3975 -5.9432 -1.9234 N.2 1 <0> -0.1415 15 C12 1.1562 -7.8444 0.2291 C.2 1 <0> 0.5605 16 O1 1.9464 -8.1001 -0.6547 O.2 1 <0> -0.5047 17 N3 1.4254 -8.2060 1.4992 N.am 1 <0> -0.6075 18 C13 0.4743 -7.9081 2.5793 C.3 1 <0> 0.0873 19 C14 0.1278 -9.2159 3.3017 C.3 1 <0> 0.0976 20 N4 1.3775 -9.9155 3.6314 N.am 1 <0> -0.6081 21 C15 2.3286 -10.2134 2.5514 C.3 1 <0> 0.0845 22 C16 2.6725 -8.9106 1.8280 C.3 1 <0> 0.0994 23 C17 1.6467 -10.2771 4.9016 C.2 1 <0> 0.5655 24 O2 0.8225 -10.0883 5.7749 O.2 1 <0> -0.5096 25 C18 2.9437 -10.9031 5.2325 C.ar 1 <0> -0.1238 26 C19 3.3710 -12.0387 4.5416 C.ar 1 <0> -0.0827 27 C20 4.5826 -12.6178 4.8550 C.ar 1 <0> -0.1167 28 C21 5.3754 -12.0765 5.8523 C.ar 1 <0> -0.0841 29 C22 4.9594 -10.9523 6.5415 C.ar 1 <0> -0.1124 30 C23 3.7508 -10.3580 6.2340 C.ar 1 <0> 0.0047 31 Cl1 3.2331 -8.9420 7.0946 Cl 1 <0> -0.0460 32 H2 -0.7991 0.9470 -2.5033 H 1 <0> 0.0744 33 H3 -0.3739 1.1740 -0.7898 H 1 <0> 0.0687 34 H4 0.9102 0.9866 -2.0081 H 1 <0> 0.0687 35 H5 -1.6659 -0.7380 -0.0411 H 1 <0> 0.1275 36 H6 -1.7133 -3.1741 0.2975 H 1 <0> 0.1247 37 H7 1.4185 -1.1861 -2.9539 H 1 <0> 0.1279 38 H8 1.2039 -4.1126 -3.8073 H 1 <0> 0.0810 39 H9 2.5982 -3.3489 -3.0065 H 1 <0> 0.0689 40 H10 1.8428 -4.7935 -2.2919 H 1 <0> 0.0614 41 H11 0.1716 -5.1965 1.2094 H 1 <0> 0.1796 42 H12 0.9272 -7.2101 3.2834 H 1 <0> 0.0856 43 H13 -0.4316 -7.4714 2.1589 H 1 <0> 0.0979 44 H14 -0.4197 -8.9939 4.2177 H 1 <0> 0.1121 45 H15 -0.4818 -9.8429 2.6511 H 1 <0> 0.0794 46 H16 3.2345 -10.6501 2.9718 H 1 <0> 0.1077 47 H17 1.8757 -10.9114 1.8473 H 1 <0> 0.0825 48 H18 3.2180 -9.1357 0.9116 H 1 <0> 0.1108 49 H19 3.2855 -8.2856 2.4774 H 1 <0> 0.0791 50 H20 2.7536 -12.4630 3.7637 H 1 <0> 0.1385 51 H21 4.9138 -13.4962 4.3211 H 1 <0> 0.1389 52 H22 6.3232 -12.5346 6.0935 H 1 <0> 0.1398 53 H23 5.5826 -10.5355 7.3190 H 1 <0> 0.1422 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 35 1 9 4 5 ar 10 4 36 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 8 1 15 7 37 1 16 8 38 1 17 8 39 1 18 8 40 1 19 9 14 1 20 9 10 2 21 10 11 1 22 10 41 1 23 11 12 1 24 11 13 1 25 11 15 1 26 13 14 2 27 15 16 2 28 15 17 am 29 17 22 1 30 17 18 1 31 18 19 1 32 18 42 1 33 18 43 1 34 19 20 1 35 19 44 1 36 19 45 1 37 20 21 1 38 20 23 am 39 21 22 1 40 21 46 1 41 21 47 1 42 22 48 1 43 22 49 1 44 23 24 2 45 23 25 1 46 25 30 ar 47 25 26 ar 48 26 27 ar 49 26 50 1 50 27 28 ar 51 27 51 1 52 28 29 ar 53 28 52 1 54 29 30 ar 55 29 53 1 56 30 31 1 @MOLECULE ZINC63562761 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0544 1.5908 -0.1037 C.3 1 <0> -0.1211 2 C2 0.0647 0.0839 -0.0938 C.ar 1 <0> -0.0714 3 C3 0.0622 -0.6131 -1.2889 C.ar 1 <0> -0.1177 4 C4 0.0721 -1.9930 -1.2857 C.ar 1 <0> -0.1000 5 C5 0.0847 -2.6845 -0.0756 C.ar 1 <0> -0.0405 6 C6 0.0872 -1.9773 1.1249 C.ar 1 <0> -0.0799 7 C7 0.0825 -0.5970 1.1099 C.ar 1 <0> -0.0871 8 C8 0.0910 0.1693 2.4074 C.3 1 <0> -0.1189 9 C9 0.0949 -4.1682 -0.0659 C.2 1 <0> 0.0295 10 C10 0.0984 -4.9439 -1.1671 C.2 1 <0> -0.1554 11 C11 0.1090 -6.3584 -0.6154 C.3 1 <0> -0.0632 12 H1 -0.7847 -6.8995 -0.9263 H 1 <0> 0.1727 13 N1 0.1100 -6.1503 0.8421 N.2 1 <0> -0.1126 14 N2 0.1079 -4.9360 1.0552 N.2 1 <0> -0.1463 15 C12 1.3513 -7.0908 -1.0528 C.2 1 <0> 0.5605 16 O1 2.2900 -7.2003 -0.2926 O.2 1 <0> -0.5045 17 N3 1.4193 -7.6241 -2.2887 N.am 1 <0> -0.6075 18 C13 0.2920 -7.4939 -3.2225 C.3 1 <0> 0.0863 19 C14 0.8018 -6.8545 -4.5200 C.3 1 <0> 0.0985 20 N4 2.0047 -7.5762 -4.9581 N.am 1 <0> -0.6088 21 C15 3.1320 -7.7064 -4.0243 C.3 1 <0> 0.0900 22 C16 2.6244 -8.3410 -2.7287 C.3 1 <0> 0.0992 23 C17 2.0727 -8.1095 -6.1940 C.2 1 <0> 0.5661 24 O2 1.0980 -8.0871 -6.9202 O.2 1 <0> -0.5093 25 C18 3.3320 -8.7215 -6.6664 C.ar 1 <0> -0.1247 26 C19 4.5227 -7.9933 -6.6298 C.ar 1 <0> -0.0793 27 C20 5.6945 -8.5704 -7.0716 C.ar 1 <0> -0.1173 28 C21 5.6931 -9.8688 -7.5515 C.ar 1 <0> -0.0838 29 C22 4.5182 -10.5967 -7.5916 C.ar 1 <0> -0.1127 30 C23 3.3378 -10.0334 -7.1464 C.ar 1 <0> 0.0041 31 Cl1 1.8647 -10.9509 -7.1899 Cl 1 <0> -0.0454 32 H2 1.0794 1.9612 -0.1174 H 1 <0> 0.0740 33 H3 -0.4716 1.9447 -0.9904 H 1 <0> 0.0686 34 H4 -0.4522 1.9566 0.7894 H 1 <0> 0.0718 35 H5 0.0521 -0.0763 -2.2259 H 1 <0> 0.1282 36 H6 0.0697 -2.5362 -2.2192 H 1 <0> 0.1228 37 H7 0.0969 -2.5080 2.0654 H 1 <0> 0.1354 38 H8 -0.9346 0.3467 2.7313 H 1 <0> 0.0734 39 H9 0.6171 -0.4085 3.1673 H 1 <0> 0.0698 40 H10 0.5965 1.1240 2.2623 H 1 <0> 0.0708 41 H11 0.0942 -4.6323 -2.2011 H 1 <0> 0.1785 42 H12 -0.1204 -8.4797 -3.4379 H 1 <0> 0.0868 43 H13 -0.4778 -6.8612 -2.7808 H 1 <0> 0.0978 44 H14 0.0327 -6.9246 -5.2892 H 1 <0> 0.1127 45 H15 1.0483 -5.8081 -4.3400 H 1 <0> 0.0768 46 H16 3.9018 -8.3392 -4.4661 H 1 <0> 0.1043 47 H17 3.5444 -6.7207 -3.8089 H 1 <0> 0.0800 48 H18 3.3946 -8.2675 -1.9610 H 1 <0> 0.1109 49 H19 2.3819 -9.3884 -2.9081 H 1 <0> 0.0807 50 H20 4.5259 -6.9799 -6.2564 H 1 <0> 0.1369 51 H21 6.6160 -8.0078 -7.0436 H 1 <0> 0.1383 52 H22 6.6139 -10.3153 -7.8965 H 1 <0> 0.1396 53 H23 4.5239 -11.6090 -7.9679 H 1 <0> 0.1422 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 35 1 9 4 5 ar 10 4 36 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 37 1 15 7 8 1 16 8 38 1 17 8 39 1 18 8 40 1 19 9 14 1 20 9 10 2 21 10 11 1 22 10 41 1 23 11 12 1 24 11 13 1 25 11 15 1 26 13 14 2 27 15 16 2 28 15 17 am 29 17 22 1 30 17 18 1 31 18 19 1 32 18 42 1 33 18 43 1 34 19 20 1 35 19 44 1 36 19 45 1 37 20 21 1 38 20 23 am 39 21 22 1 40 21 46 1 41 21 47 1 42 22 48 1 43 22 49 1 44 23 24 2 45 23 25 1 46 25 30 ar 47 25 26 ar 48 26 27 ar 49 26 50 1 50 27 28 ar 51 27 51 1 52 28 29 ar 53 28 52 1 54 29 30 ar 55 29 53 1 56 30 31 1 @MOLECULE ZINC63562760 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0885 1.4351 0.1368 C.3 1 <0> -0.1209 2 C2 0.0976 -0.0717 0.1117 C.ar 1 <0> -0.0716 3 C3 0.0919 -0.7408 -1.0992 C.ar 1 <0> -0.1177 4 C4 0.1006 -2.1204 -1.1281 C.ar 1 <0> -0.1000 5 C5 0.1153 -2.8398 0.0655 C.ar 1 <0> -0.0404 6 C6 0.1211 -2.1606 1.2822 C.ar 1 <0> -0.0801 7 C7 0.1175 -0.7804 1.2992 C.ar 1 <0> -0.0874 8 C8 0.1295 -0.0444 2.6142 C.3 1 <0> -0.1187 9 C9 0.1243 -4.3233 0.0408 C.2 1 <0> 0.0281 10 C10 0.1247 -5.0732 -1.0781 C.2 1 <0> -0.1539 11 C11 0.1354 -6.5002 -0.5595 C.3 1 <0> -0.0632 12 H1 1.0343 -7.0222 -0.8876 H 1 <0> 0.1729 13 N1 0.1398 -6.3260 0.9024 N.2 1 <0> -0.1139 14 N2 0.1392 -5.1169 1.1437 N.2 1 <0> -0.1457 15 C12 -1.0998 -7.2384 -1.0073 C.2 1 <0> 0.5602 16 O1 -2.0327 -7.3777 -0.2450 O.2 1 <0> -0.5045 17 N3 -1.1677 -7.7437 -2.2549 N.am 1 <0> -0.6076 18 C13 -0.0425 -7.5878 -3.1873 C.3 1 <0> 0.0874 19 C14 0.3755 -8.9761 -3.6875 C.3 1 <0> 0.0972 20 N4 -0.8249 -9.6933 -4.1397 N.am 1 <0> -0.6090 21 C15 -1.9502 -9.8492 -3.2073 C.3 1 <0> 0.0899 22 C16 -2.3659 -8.4658 -2.7052 C.3 1 <0> 0.0995 23 C17 -0.8928 -10.1987 -5.3873 C.2 1 <0> 0.5660 24 O2 -0.0016 -9.9747 -6.1831 O.2 1 <0> -0.5097 25 C18 -2.0506 -11.0249 -5.7878 C.ar 1 <0> -0.1247 26 C19 -2.4089 -12.1433 -5.0325 C.ar 1 <0> -0.0791 27 C20 -3.4907 -12.9099 -5.4114 C.ar 1 <0> -0.1171 28 C21 -4.2213 -12.5739 -6.5380 C.ar 1 <0> -0.0840 29 C22 -3.8729 -11.4682 -7.2917 C.ar 1 <0> -0.1130 30 C23 -2.7953 -10.6875 -6.9205 C.ar 1 <0> 0.0040 31 Cl1 -2.3635 -9.2951 -7.8630 Cl 1 <0> -0.0461 32 H2 1.1139 1.8048 0.1295 H 1 <0> 0.0742 33 H3 -0.4391 1.8099 -0.7403 H 1 <0> 0.0685 34 H4 -0.4158 1.7804 1.0393 H 1 <0> 0.0717 35 H5 0.0801 -0.1824 -2.0235 H 1 <0> 0.1282 36 H6 0.0958 -2.6417 -2.0740 H 1 <0> 0.1231 37 H7 0.1324 -2.7131 2.2101 H 1 <0> 0.1353 38 H8 -0.8952 0.1262 2.9444 H 1 <0> 0.0732 39 H9 0.6568 -0.6402 3.3592 H 1 <0> 0.0698 40 H10 0.6354 0.9130 2.4901 H 1 <0> 0.0708 41 H11 0.1186 -4.7377 -2.1047 H 1 <0> 0.1793 42 H12 -0.3502 -6.9718 -4.0323 H 1 <0> 0.0859 43 H13 0.7955 -7.1164 -2.6738 H 1 <0> 0.0977 44 H14 1.0734 -8.8708 -4.5182 H 1 <0> 0.1123 45 H15 0.8488 -9.5299 -2.8767 H 1 <0> 0.0794 46 H16 -2.7882 -10.3206 -3.7208 H 1 <0> 0.1040 47 H17 -1.6424 -10.4652 -2.3623 H 1 <0> 0.0816 48 H18 -3.0619 -8.5741 -1.8734 H 1 <0> 0.1110 49 H19 -2.8429 -7.9138 -3.5151 H 1 <0> 0.0793 50 H20 -1.8397 -12.4076 -4.1536 H 1 <0> 0.1374 51 H21 -3.7684 -13.7751 -4.8277 H 1 <0> 0.1385 52 H22 -5.0674 -13.1784 -6.8299 H 1 <0> 0.1396 53 H23 -4.4469 -11.2121 -8.1700 H 1 <0> 0.1421 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 35 1 9 4 5 ar 10 4 36 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 37 1 15 7 8 1 16 8 38 1 17 8 39 1 18 8 40 1 19 9 14 1 20 9 10 2 21 10 11 1 22 10 41 1 23 11 12 1 24 11 13 1 25 11 15 1 26 13 14 2 27 15 16 2 28 15 17 am 29 17 22 1 30 17 18 1 31 18 19 1 32 18 42 1 33 18 43 1 34 19 20 1 35 19 44 1 36 19 45 1 37 20 21 1 38 20 23 am 39 21 22 1 40 21 46 1 41 21 47 1 42 22 48 1 43 22 49 1 44 23 24 2 45 23 25 1 46 25 30 ar 47 25 26 ar 48 26 27 ar 49 26 50 1 50 27 28 ar 51 27 51 1 52 28 29 ar 53 28 52 1 54 29 30 ar 55 29 53 1 56 30 31 1 @MOLECULE ZINC63562759 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1015 1.5467 -0.0438 C.3 1 <0> 0.0257 2 O1 0.1041 0.1177 -0.0414 O.3 1 <0> -0.3138 3 C2 0.6987 -0.5000 -1.0958 C.ar 1 <0> 0.1288 4 C3 1.2730 0.2556 -2.1092 C.ar 1 <0> -0.1958 5 C4 1.8787 -0.3683 -3.1834 C.ar 1 <0> -0.0785 6 C5 1.9158 -1.7466 -3.2550 C.ar 1 <0> -0.1371 7 C6 1.3417 -2.5124 -2.2420 C.ar 1 <0> 0.0029 8 C7 0.7367 -1.8831 -1.1566 C.ar 1 <0> -0.1176 9 C8 1.3798 -3.9938 -2.3168 C.2 1 <0> 0.0256 10 C9 1.9473 -4.6986 -3.3146 C.2 1 <0> -0.1465 11 C10 1.7151 -6.1451 -2.9159 C.3 1 <0> -0.0645 12 H1 1.1063 -6.6569 -3.6613 H 1 <0> 0.1743 13 N1 0.9877 -6.0292 -1.6411 N.2 1 <0> -0.1113 14 N2 0.8522 -4.8308 -1.3854 N.2 1 <0> -0.1444 15 C11 3.0271 -6.8605 -2.7208 C.2 1 <0> 0.5604 16 O2 3.4668 -7.0267 -1.6028 O.2 1 <0> -0.5034 17 N3 3.7118 -7.3155 -3.7888 N.am 1 <0> -0.6075 18 C12 3.1942 -7.1158 -5.1497 C.3 1 <0> 0.0861 19 C13 4.2661 -6.4008 -5.9817 C.3 1 <0> 0.0983 20 N4 5.5440 -7.1051 -5.8062 N.am 1 <0> -0.6089 21 C14 6.0616 -7.3048 -4.4453 C.3 1 <0> 0.0900 22 C15 4.9925 -8.0148 -3.6137 C.3 1 <0> 0.0992 23 C16 6.2287 -7.5600 -6.8742 C.2 1 <0> 0.5663 24 O3 5.7429 -7.4824 -7.9858 O.2 1 <0> -0.5093 25 C17 7.5701 -8.1532 -6.6939 C.ar 1 <0> -0.1249 26 C18 8.5684 -7.4403 -6.0272 C.ar 1 <0> -0.0793 27 C19 9.8179 -7.9997 -5.8619 C.ar 1 <0> -0.1173 28 C20 10.0846 -9.2652 -6.3553 C.ar 1 <0> -0.0838 29 C21 9.1017 -9.9777 -7.0171 C.ar 1 <0> -0.1127 30 C22 7.8435 -9.4323 -7.1846 C.ar 1 <0> 0.0041 31 Cl1 6.6078 -10.3309 -8.0088 Cl 1 <0> -0.0454 32 H2 1.1284 1.9119 -0.0561 H 1 <0> 0.0569 33 H3 -0.4231 1.9076 -0.9285 H 1 <0> 0.0570 34 H4 -0.4028 1.9106 0.8514 H 1 <0> 0.1032 35 H5 1.2459 1.3341 -2.0581 H 1 <0> 0.1325 36 H6 2.3240 0.2239 -3.9692 H 1 <0> 0.1321 37 H7 2.3892 -2.2312 -4.0961 H 1 <0> 0.1259 38 H8 0.2947 -2.4721 -0.3666 H 1 <0> 0.1443 39 H9 2.4499 -4.3225 -4.1934 H 1 <0> 0.1805 40 H10 2.9659 -8.0819 -5.5997 H 1 <0> 0.0869 41 H11 2.2924 -6.5047 -5.1120 H 1 <0> 0.0979 42 H12 3.9821 -6.4149 -7.0340 H 1 <0> 0.1127 43 H13 4.3665 -5.3703 -5.6411 H 1 <0> 0.0771 44 H14 6.9634 -7.9158 -4.4830 H 1 <0> 0.1043 45 H15 6.2899 -6.3386 -3.9953 H 1 <0> 0.0802 46 H16 5.2780 -7.9973 -2.5619 H 1 <0> 0.1110 47 H17 4.8952 -9.0464 -3.9518 H 1 <0> 0.0807 48 H18 8.3626 -6.4525 -5.6421 H 1 <0> 0.1369 49 H19 10.5907 -7.4489 -5.3463 H 1 <0> 0.1383 50 H20 11.0653 -9.6979 -6.2230 H 1 <0> 0.1396 51 H21 9.3167 -10.9644 -7.4002 H 1 <0> 0.1422 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 35 1 10 5 6 ar 11 5 36 1 12 6 7 ar 13 6 37 1 14 7 8 ar 15 7 9 1 16 8 38 1 17 9 14 1 18 9 10 2 19 10 11 1 20 10 39 1 21 11 12 1 22 11 13 1 23 11 15 1 24 13 14 2 25 15 16 2 26 15 17 am 27 17 22 1 28 17 18 1 29 18 19 1 30 18 40 1 31 18 41 1 32 19 20 1 33 19 42 1 34 19 43 1 35 20 21 1 36 20 23 am 37 21 22 1 38 21 44 1 39 21 45 1 40 22 46 1 41 22 47 1 42 23 24 2 43 23 25 1 44 25 30 ar 45 25 26 ar 46 26 27 ar 47 26 48 1 48 27 28 ar 49 27 49 1 50 28 29 ar 51 28 50 1 52 29 30 ar 53 29 51 1 54 30 31 1 @MOLECULE ZINC63562758 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0219 1.3227 0.1696 C.3 1 <0> 0.0258 2 O1 0.0402 -0.1059 0.1427 O.3 1 <0> -0.3139 3 C2 0.6392 -0.6953 -0.9253 C.ar 1 <0> 0.1286 4 C3 1.2030 0.0872 -1.9241 C.ar 1 <0> -0.1959 5 C4 1.8133 -0.5079 -3.0121 C.ar 1 <0> -0.0785 6 C5 1.8653 -1.8839 -3.1120 C.ar 1 <0> -0.1371 7 C6 1.3018 -2.6766 -2.1138 C.ar 1 <0> 0.0030 8 C7 0.6923 -2.0763 -1.0145 C.ar 1 <0> -0.1177 9 C8 1.3559 -4.1556 -2.2190 C.2 1 <0> 0.0243 10 C9 1.9290 -4.8335 -3.2322 C.2 1 <0> -0.1449 11 C10 1.7135 -6.2904 -2.8628 C.3 1 <0> -0.0645 12 H1 2.6683 -6.7994 -2.7313 H 1 <0> 0.1744 13 N1 0.9876 -6.2087 -1.5845 N.2 1 <0> -0.1126 14 N2 0.8395 -5.0173 -1.3040 N.2 1 <0> -0.1438 15 C11 0.8809 -6.9869 -3.9081 C.2 1 <0> 0.5600 16 O2 -0.3040 -7.1649 -3.7200 O.2 1 <0> -0.5035 17 N3 1.4529 -7.4119 -5.0521 N.am 1 <0> -0.6075 18 C12 2.8886 -7.2084 -5.2910 C.3 1 <0> 0.0872 19 C13 3.5315 -8.5664 -5.5990 C.3 1 <0> 0.0971 20 N4 2.7307 -9.2421 -6.6296 N.am 1 <0> -0.6090 21 C14 1.2950 -9.4455 -6.3907 C.3 1 <0> 0.0898 22 C15 0.6533 -8.0925 -6.0803 C.3 1 <0> 0.0995 23 C16 3.3028 -9.6671 -7.7735 C.2 1 <0> 0.5660 24 O3 4.4660 -9.4020 -8.0064 O.2 1 <0> -0.5097 25 C17 2.5158 -10.4553 -8.7447 C.ar 1 <0> -0.1247 26 C18 1.8557 -11.6155 -8.3353 C.ar 1 <0> -0.0791 27 C19 1.1226 -12.3462 -9.2465 C.ar 1 <0> -0.1171 28 C20 1.0401 -11.9328 -10.5649 C.ar 1 <0> -0.0840 29 C21 1.6913 -10.7853 -10.9786 C.ar 1 <0> -0.1130 30 C22 2.4242 -10.0399 -10.0753 C.ar 1 <0> 0.0040 31 Cl1 3.2349 -8.5951 -10.5940 Cl 1 <0> -0.0461 32 H2 1.0447 1.6994 0.1628 H 1 <0> 0.0570 33 H3 -0.5085 1.6959 -0.7065 H 1 <0> 0.0569 34 H4 -0.4845 1.6626 1.0730 H 1 <0> 0.1031 35 H5 1.1642 1.1640 -1.8508 H 1 <0> 0.1325 36 H6 2.2503 0.1052 -3.7863 H 1 <0> 0.1322 37 H7 2.3422 -2.3460 -3.9637 H 1 <0> 0.1261 38 H8 0.2584 -2.6863 -0.2360 H 1 <0> 0.1443 39 H9 2.4255 -4.4340 -4.1041 H 1 <0> 0.1813 40 H10 3.0269 -6.5375 -6.1388 H 1 <0> 0.0861 41 H11 3.3501 -6.7785 -4.4020 H 1 <0> 0.0978 42 H12 4.5470 -8.4158 -5.9651 H 1 <0> 0.1123 43 H13 3.5524 -9.1747 -4.6948 H 1 <0> 0.0795 44 H14 0.8335 -9.8755 -7.2797 H 1 <0> 0.1040 45 H15 1.1567 -10.1165 -5.5428 H 1 <0> 0.0817 46 H16 -0.3612 -8.2463 -5.7124 H 1 <0> 0.1111 47 H17 0.6287 -7.4860 -6.9856 H 1 <0> 0.0794 48 H18 1.9193 -11.9402 -7.3073 H 1 <0> 0.1374 49 H19 0.6117 -13.2438 -8.9306 H 1 <0> 0.1385 50 H20 0.4647 -12.5095 -11.2740 H 1 <0> 0.1396 51 H21 1.6233 -10.4687 -12.0089 H 1 <0> 0.1420 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 35 1 10 5 6 ar 11 5 36 1 12 6 7 ar 13 6 37 1 14 7 8 ar 15 7 9 1 16 8 38 1 17 9 14 1 18 9 10 2 19 10 11 1 20 10 39 1 21 11 12 1 22 11 13 1 23 11 15 1 24 13 14 2 25 15 16 2 26 15 17 am 27 17 22 1 28 17 18 1 29 18 19 1 30 18 40 1 31 18 41 1 32 19 20 1 33 19 42 1 34 19 43 1 35 20 21 1 36 20 23 am 37 21 22 1 38 21 44 1 39 21 45 1 40 22 46 1 41 22 47 1 42 23 24 2 43 23 25 1 44 25 30 ar 45 25 26 ar 46 26 27 ar 47 26 48 1 48 27 28 ar 49 27 49 1 50 28 29 ar 51 28 50 1 52 29 30 ar 53 29 51 1 54 30 31 1 @MOLECULE ZINC10109538 69 72 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.8621 -8.3835 -4.1951 C.3 1 <0> 0.0197 2 O1 1.7528 -7.5671 -3.8142 O.3 1 <0> -0.3076 3 C2 1.9257 -6.2227 -3.8807 C.ar 1 <0> 0.2474 4 C3 3.1401 -5.7004 -4.3107 C.ar 1 <0> -0.2299 5 C4 3.3193 -4.3370 -4.3801 C.ar 1 <0> 0.0028 6 C5 2.2783 -3.4780 -4.0174 C.ar 1 <0> -0.1867 7 C6 1.0593 -4.0070 -3.5857 C.ar 1 <0> 0.0681 8 C7 0.8863 -5.3719 -3.5242 C.ar 1 <0> -0.7163 9 S1 -0.6527 -6.0403 -2.9864 S.o2 1 <0> 2.6977 10 O2 -0.3487 -7.0182 -2.0012 O.2 1 <0> -0.9374 11 O3 -1.5063 -4.9348 -2.7244 O.2 1 <0> -0.9498 12 N1 -1.3101 -6.8516 -4.2716 N.pl3 1 <0> -0.9957 13 C8 -2.1922 -6.1659 -5.2293 C.3 1 <0> 0.0841 14 C9 -1.6856 -6.4562 -6.6467 C.3 1 <0> 0.0485 15 O4 -1.5416 -7.8686 -6.8150 O.3 1 <0> -0.3753 16 C10 -0.5791 -8.4668 -5.9435 C.3 1 <0> 0.0503 17 C11 -1.0245 -8.2780 -4.4932 C.3 1 <0> 0.0866 18 C12 2.4663 -2.0158 -4.0897 C.2 1 <0> 0.5664 19 O5 2.0279 -1.3022 -3.2084 O.2 1 <0> -0.5223 20 N2 3.1240 -1.4718 -5.1328 N.am 1 <0> -0.6095 21 C13 3.4594 -0.0413 -5.1424 C.3 1 <0> 0.1118 22 C14 2.9255 0.5816 -6.4361 C.3 1 <0> -0.1144 23 C15 3.4679 -0.1993 -7.6353 C.3 1 <0> -0.1077 24 C16 2.9851 -1.6497 -7.5625 C.3 1 <0> -0.1341 25 C17 3.5247 -2.2990 -6.2790 C.3 1 <0> 0.1008 26 C18 2.9721 0.4314 -8.9110 C.2 1 <0> 0.5142 27 O6 2.1359 1.3088 -8.8686 O.2 1 <0> -0.5308 28 N3 3.4579 0.0204 -10.0991 N.am 1 <0> -0.6045 29 C19 2.8982 0.5816 -11.3083 C.3 1 <0> 0.1147 30 C20 1.6929 -0.2747 -11.7690 C.3 1 <0> -0.1333 31 C21 2.1559 -1.5699 -12.2904 C.3 1 <0> -0.1197 32 C22 2.8683 -2.4430 -11.2618 C.3 1 <0> -0.1177 33 C23 4.3246 -2.0538 -11.1982 C.3 1 <0> -0.1334 34 C24 4.5434 -0.9797 -10.1119 C.3 1 <0> 0.0959 35 H1 3.1291 -8.1734 -5.2308 H 1 <0> 0.0653 36 H2 3.7126 -8.1652 -3.5492 H 1 <0> 0.0675 37 H3 2.5908 -9.4345 -4.0958 H 1 <0> 0.1137 38 H4 3.9442 -6.3649 -4.5905 H 1 <0> 0.1472 39 H5 4.2632 -3.9320 -4.7139 H 1 <0> 0.1427 40 H6 0.2526 -3.3464 -3.3043 H 1 <0> 0.1587 41 H7 -3.2113 -6.5371 -5.1205 H 1 <0> 0.0875 42 H8 -2.1705 -5.0919 -5.0444 H 1 <0> 0.0997 43 H9 -2.4013 -6.0739 -7.3745 H 1 <0> 0.1082 44 H10 -0.7205 -5.9717 -6.7947 H 1 <0> 0.0538 45 H11 -0.4987 -9.5309 -6.1654 H 1 <0> 0.1064 46 H12 0.3900 -7.9895 -6.0890 H 1 <0> 0.0528 47 H13 -0.2298 -8.6020 -3.8212 H 1 <0> 0.1085 48 H14 -1.9240 -8.8655 -4.3091 H 1 <0> 0.0828 49 H15 2.9988 0.4478 -4.2841 H 1 <0> 0.1011 50 H16 4.5417 0.0806 -5.0977 H 1 <0> 0.0726 51 H17 1.8363 0.5399 -6.4374 H 1 <0> 0.0790 52 H18 3.2504 1.6200 -6.5011 H 1 <0> 0.0848 53 H19 4.5576 -0.1781 -7.6197 H 1 <0> 0.0977 54 H20 1.8953 -1.6703 -7.5531 H 1 <0> 0.0778 55 H21 3.3525 -2.1994 -8.4290 H 1 <0> 0.0900 56 H22 4.6121 -2.3575 -6.3251 H 1 <0> 0.0768 57 H23 3.1071 -3.3001 -6.1708 H 1 <0> 0.0945 58 H24 2.5660 1.6016 -11.1151 H 1 <0> 0.0847 59 H25 3.6577 0.5896 -12.0901 H 1 <0> 0.0750 60 H26 1.0262 -0.4437 -10.9234 H 1 <0> 0.0638 61 H27 1.1512 0.2564 -12.5516 H 1 <0> 0.0735 62 H28 1.2941 -2.1175 -12.6717 H 1 <0> 0.0584 63 H29 2.8387 -1.3850 -13.1197 H 1 <0> 0.0598 64 H30 2.4103 -2.2992 -10.2832 H 1 <0> 0.0645 65 H31 2.7840 -3.4900 -11.5528 H 1 <0> 0.0648 66 H32 4.9238 -2.9334 -10.9627 H 1 <0> 0.0775 67 H33 4.6349 -1.6555 -12.1642 H 1 <0> 0.0697 68 H34 5.4902 -0.4720 -10.2966 H 1 <0> 0.0669 69 H35 4.5885 -1.4656 -9.1373 H 1 <0> 0.0897 @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 18 1 14 7 8 ar 15 7 40 1 16 8 9 1 17 9 10 2 18 9 11 2 19 9 12 1 20 12 17 1 21 12 13 1 22 13 14 1 23 13 41 1 24 13 42 1 25 14 15 1 26 14 43 1 27 14 44 1 28 15 16 1 29 16 17 1 30 16 45 1 31 16 46 1 32 17 47 1 33 17 48 1 34 18 19 2 35 18 20 am 36 20 25 1 37 20 21 1 38 21 22 1 39 21 49 1 40 21 50 1 41 22 23 1 42 22 51 1 43 22 52 1 44 23 24 1 45 23 26 1 46 23 53 1 47 24 25 1 48 24 54 1 49 24 55 1 50 25 56 1 51 25 57 1 52 26 27 2 53 26 28 am 54 28 34 1 55 28 29 1 56 29 30 1 57 29 58 1 58 29 59 1 59 30 31 1 60 30 60 1 61 30 61 1 62 31 32 1 63 31 62 1 64 31 63 1 65 32 33 1 66 32 64 1 67 32 65 1 68 33 34 1 69 33 66 1 70 33 67 1 71 34 68 1 72 34 69 1 @MOLECULE ZINC63562757 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1397 1.3376 -0.0537 C.ar 1 <0> -0.1053 2 C2 1.0370 2.0648 -0.0582 C.ar 1 <0> -0.1201 3 C3 2.2538 1.4134 -0.0640 C.ar 1 <0> -0.0838 4 C4 2.2954 0.0205 -0.0654 C.ar 1 <0> -0.0383 5 C5 1.1069 -0.7070 -0.0609 C.ar 1 <0> -0.0993 6 C6 -0.1042 -0.0452 -0.0550 C.ar 1 <0> -0.1205 7 C7 3.6005 -0.6854 -0.0722 C.2 1 <0> 0.0270 8 C8 3.7501 -2.0240 -0.0794 C.2 1 <0> -0.1533 9 C9 5.2556 -2.2217 -0.0840 C.3 1 <0> -0.0635 10 H1 5.5761 -2.7576 0.8094 H 1 <0> 0.1733 11 N1 5.7750 -0.8441 -0.0782 N.2 1 <0> -0.1121 12 N2 4.8133 -0.0725 -0.0779 N.2 1 <0> -0.1462 13 C10 5.6923 -2.9536 -1.3268 C.2 1 <0> 0.5605 14 O1 6.1584 -2.3371 -2.2614 O.2 1 <0> -0.5041 15 N3 5.5649 -4.2934 -1.3997 N.am 1 <0> -0.6075 16 C11 4.9961 -5.0528 -0.2774 C.3 1 <0> 0.0862 17 C12 3.8132 -5.8804 -0.7951 C.3 1 <0> 0.0985 18 N4 4.2400 -6.6079 -1.9985 N.am 1 <0> -0.6089 19 C13 4.8088 -5.8485 -3.1209 C.3 1 <0> 0.0901 20 C14 5.9866 -5.0203 -2.6053 C.3 1 <0> 0.0992 21 C15 4.1126 -7.9477 -2.0714 C.2 1 <0> 0.5662 22 O2 3.7390 -8.5764 -1.1004 O.2 1 <0> -0.5092 23 C16 4.4271 -8.6523 -3.3316 C.ar 1 <0> -0.1249 24 C17 3.8117 -8.2656 -4.5238 C.ar 1 <0> -0.0793 25 C18 4.1099 -8.9270 -5.6965 C.ar 1 <0> -0.1172 26 C19 5.0167 -9.9728 -5.6944 C.ar 1 <0> -0.0837 27 C20 5.6302 -10.3623 -4.5181 C.ar 1 <0> -0.1127 28 C21 5.3457 -9.7047 -3.3368 C.ar 1 <0> 0.0041 29 Cl1 6.1224 -10.1894 -1.8619 Cl 1 <0> -0.0454 30 H2 -1.0896 1.8514 -0.0446 H 1 <0> 0.1270 31 H3 1.0035 3.1443 -0.0575 H 1 <0> 0.1297 32 H4 3.1719 1.9822 -0.0679 H 1 <0> 0.1357 33 H5 1.1334 -1.7867 -0.0623 H 1 <0> 0.1232 34 H6 -1.0260 -0.6080 -0.0511 H 1 <0> 0.1286 35 H7 2.9791 -2.7803 -0.0811 H 1 <0> 0.1790 36 H8 5.7545 -5.7175 0.1362 H 1 <0> 0.0869 37 H9 4.6509 -4.3634 0.4932 H 1 <0> 0.0977 38 H10 3.5009 -6.5907 -0.0296 H 1 <0> 0.1128 39 H11 2.9839 -5.2178 -1.0430 H 1 <0> 0.0768 40 H12 5.1540 -6.5379 -3.8914 H 1 <0> 0.1044 41 H13 4.0504 -5.1838 -3.5344 H 1 <0> 0.0800 42 H14 6.2953 -4.3095 -3.3719 H 1 <0> 0.1109 43 H15 6.8171 -5.6827 -2.3614 H 1 <0> 0.0808 44 H16 3.1033 -7.4504 -4.5274 H 1 <0> 0.1369 45 H17 3.6343 -8.6284 -6.6190 H 1 <0> 0.1383 46 H18 5.2460 -10.4871 -6.6160 H 1 <0> 0.1397 47 H19 6.3363 -11.1795 -4.5234 H 1 <0> 0.1423 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 2 31 1 6 3 4 ar 7 3 32 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 33 1 12 6 34 1 13 7 12 1 14 7 8 2 15 8 9 1 16 8 35 1 17 9 10 1 18 9 11 1 19 9 13 1 20 11 12 2 21 13 14 2 22 13 15 am 23 15 20 1 24 15 16 1 25 16 17 1 26 16 36 1 27 16 37 1 28 17 18 1 29 17 38 1 30 17 39 1 31 18 19 1 32 18 21 am 33 19 20 1 34 19 40 1 35 19 41 1 36 20 42 1 37 20 43 1 38 21 22 2 39 21 23 1 40 23 28 ar 41 23 24 ar 42 24 25 ar 43 24 44 1 44 25 26 ar 45 25 45 1 46 26 27 ar 47 26 46 1 48 27 28 ar 49 27 47 1 50 28 29 1 @MOLECULE ZINC63562756 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0958 1.4429 -0.0852 C.ar 1 <0> -0.1054 2 C2 1.2891 2.1425 -0.0918 C.ar 1 <0> -0.1203 3 C3 2.4904 1.4631 -0.0967 C.ar 1 <0> -0.0840 4 C4 2.4997 0.0696 -0.0950 C.ar 1 <0> -0.0382 5 C5 1.2945 -0.6301 -0.0884 C.ar 1 <0> -0.0994 6 C6 0.0991 0.0596 -0.0835 C.ar 1 <0> -0.1204 7 C7 3.7880 -0.6665 -0.1007 C.2 1 <0> 0.0256 8 C8 3.9065 -2.0082 -0.1050 C.2 1 <0> -0.1518 9 C9 5.4069 -2.2409 -0.1098 C.3 1 <0> -0.0635 10 H1 5.7104 -2.7768 -1.0091 H 1 <0> 0.1735 11 N1 5.9581 -0.8757 -0.1073 N.2 1 <0> -0.1133 12 N2 5.0147 -0.0820 -0.1082 N.2 1 <0> -0.1456 13 C10 5.8327 -2.9928 1.1248 C.2 1 <0> 0.5600 14 O1 6.3178 -2.3948 2.0619 O.2 1 <0> -0.5043 15 N3 5.6745 -4.3297 1.1877 N.am 1 <0> -0.6075 16 C11 5.0939 -5.0682 0.0575 C.3 1 <0> 0.0873 17 C12 6.0716 -6.1738 -0.3597 C.3 1 <0> 0.0972 18 N4 6.4771 -6.9194 0.8400 N.am 1 <0> -0.6090 19 C13 7.0578 -6.1809 1.9703 C.3 1 <0> 0.0899 20 C14 6.0853 -5.0760 2.3853 C.3 1 <0> 0.0995 21 C15 6.3190 -8.2563 0.9029 C.2 1 <0> 0.5660 22 O2 5.7434 -8.8430 0.0072 O.2 1 <0> -0.5097 23 C16 6.8452 -9.0090 2.0605 C.ar 1 <0> -0.1247 24 C17 8.1875 -8.8868 2.4251 C.ar 1 <0> -0.0791 25 C18 8.6721 -9.5915 3.5068 C.ar 1 <0> -0.1171 26 C19 7.8319 -10.4195 4.2310 C.ar 1 <0> -0.0839 27 C20 6.5015 -10.5465 3.8764 C.ar 1 <0> -0.1129 28 C21 6.0007 -9.8416 2.7988 C.ar 1 <0> 0.0040 29 Cl1 4.3284 -9.9958 2.3591 Cl 1 <0> -0.0461 30 H2 -0.8419 1.9786 -0.0769 H 1 <0> 0.1270 31 H3 1.2807 3.2225 -0.0935 H 1 <0> 0.1297 32 H4 3.4214 2.0103 -0.1022 H 1 <0> 0.1357 33 H5 1.2960 -1.7101 -0.0874 H 1 <0> 0.1234 34 H6 -0.8354 -0.4816 -0.0780 H 1 <0> 0.1286 35 H7 3.1181 -2.7464 -0.1047 H 1 <0> 0.1797 36 H8 4.1458 -5.5131 0.3596 H 1 <0> 0.0860 37 H9 4.9317 -4.3884 -0.7790 H 1 <0> 0.0977 38 H10 5.5824 -6.8488 -1.0620 H 1 <0> 0.1124 39 H11 6.9494 -5.7283 -0.8277 H 1 <0> 0.0794 40 H12 7.2200 -6.8607 2.8068 H 1 <0> 0.1041 41 H13 8.0059 -5.7360 1.6681 H 1 <0> 0.0817 42 H14 6.5777 -4.4015 3.0857 H 1 <0> 0.1111 43 H15 5.2094 -5.5216 2.8570 H 1 <0> 0.0794 44 H16 8.8449 -8.2419 1.8609 H 1 <0> 0.1374 45 H17 9.7103 -9.4975 3.7894 H 1 <0> 0.1385 46 H18 8.2174 -10.9691 5.0770 H 1 <0> 0.1396 47 H19 5.8516 -11.1947 4.4454 H 1 <0> 0.1421 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 2 31 1 6 3 4 ar 7 3 32 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 33 1 12 6 34 1 13 7 12 1 14 7 8 2 15 8 9 1 16 8 35 1 17 9 10 1 18 9 11 1 19 9 13 1 20 11 12 2 21 13 14 2 22 13 15 am 23 15 20 1 24 15 16 1 25 16 17 1 26 16 36 1 27 16 37 1 28 17 18 1 29 17 38 1 30 17 39 1 31 18 19 1 32 18 21 am 33 19 20 1 34 19 40 1 35 19 41 1 36 20 42 1 37 20 43 1 38 21 22 2 39 21 23 1 40 23 28 ar 41 23 24 ar 42 24 25 ar 43 24 44 1 44 25 26 ar 45 25 45 1 46 26 27 ar 47 26 46 1 48 27 28 ar 49 27 47 1 50 28 29 1 @MOLECULE ZINC63562755 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5874 1.3686 1.0771 C.ar 1 <0> -0.1173 2 C2 1.1739 2.0864 0.0492 C.ar 1 <0> -0.0837 3 C3 1.7853 1.4279 -1.0017 C.ar 1 <0> -0.1129 4 C4 1.8140 0.0470 -1.0321 C.ar 1 <0> 0.0043 5 C5 1.2238 -0.6829 0.0024 C.ar 1 <0> -0.1249 6 C6 0.6088 -0.0102 1.0601 C.ar 1 <0> -0.0791 7 C7 1.2496 -2.1602 -0.0228 C.2 1 <0> 0.5662 8 O1 2.3072 -2.7476 -0.1418 O.2 1 <0> -0.5090 9 N1 0.1007 -2.8563 0.0862 N.am 1 <0> -0.6088 10 C8 -1.1953 -2.1634 0.0986 C.3 1 <0> 0.0900 11 C9 -2.0749 -2.7492 -1.0129 C.3 1 <0> 0.0993 12 N2 -2.0542 -4.2147 -0.9049 N.am 1 <0> -0.6071 13 C10 -0.7582 -4.9076 -0.9173 C.3 1 <0> 0.0858 14 C11 0.1211 -4.3222 0.1886 C.3 1 <0> 0.0981 15 C12 -3.2031 -4.9108 -0.7959 C.2 1 <0> 0.5606 16 O2 -4.2667 -4.3280 -0.7864 O.2 1 <0> -0.5034 17 C13 -3.1663 -6.4133 -0.6859 C.3 1 <0> -0.0622 18 H1 -2.4175 -6.8289 -1.3603 H 1 <0> 0.1762 19 C14 -2.8937 -6.8394 0.7457 C.2 1 <0> -0.1478 20 C15 -3.9945 -7.5411 1.0889 C.2 1 <0> 0.0699 21 N3 -4.8723 -7.5817 0.0506 N.2 1 <0> -0.1403 22 N4 -4.4928 -6.9875 -0.9651 N.2 1 <0> -0.1082 23 C16 -4.2145 -8.1759 2.4055 C.2 1 <0> -0.1157 24 C17 -5.2868 -8.9069 2.8427 C.2 1 <0> -0.1104 25 C18 -5.2692 -9.4051 4.1270 C.2 1 <0> -0.1607 26 C19 -4.1936 -9.1577 4.9179 C.2 1 <0> -0.1570 27 S1 -3.1478 -8.1957 3.8371 S.3 1 <0> 0.0726 28 Cl1 2.5809 -0.7788 -2.3526 Cl 1 <0> -0.0454 29 H2 0.1156 1.8897 1.8970 H 1 <0> 0.1383 30 H3 1.1536 3.1661 0.0679 H 1 <0> 0.1396 31 H4 2.2410 1.9942 -1.8005 H 1 <0> 0.1422 32 H5 0.1506 -0.5684 1.8631 H 1 <0> 0.1370 33 H6 -1.6795 -2.3104 1.0640 H 1 <0> 0.0807 34 H7 -1.0427 -1.0988 -0.0785 H 1 <0> 0.1041 35 H8 -3.0971 -2.3884 -0.8989 H 1 <0> 0.1112 36 H9 -1.6844 -2.4485 -1.9851 H 1 <0> 0.0814 37 H10 -0.9108 -5.9722 -0.7401 H 1 <0> 0.0980 38 H11 -0.2740 -4.7606 -1.8827 H 1 <0> 0.0873 39 H12 1.1429 -4.6829 0.0709 H 1 <0> 0.1131 40 H13 -0.2672 -4.6265 1.1606 H 1 <0> 0.0772 41 H14 -2.0226 -6.6296 1.3487 H 1 <0> 0.1802 42 H15 -6.1303 -9.0890 2.1933 H 1 <0> 0.1453 43 H16 -6.1005 -9.9849 4.5001 H 1 <0> 0.1426 44 H17 -4.0149 -9.4667 5.9371 H 1 <0> 0.1928 @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 28 1 10 5 6 ar 11 5 7 1 12 6 32 1 13 7 8 2 14 7 9 am 15 9 14 1 16 9 10 1 17 10 11 1 18 10 33 1 19 10 34 1 20 11 12 1 21 11 35 1 22 11 36 1 23 12 13 1 24 12 15 am 25 13 14 1 26 13 37 1 27 13 38 1 28 14 39 1 29 14 40 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 22 1 34 17 19 1 35 19 20 2 36 19 41 1 37 20 21 1 38 20 23 1 39 21 22 2 40 23 27 1 41 23 24 2 42 24 25 1 43 24 42 1 44 25 26 2 45 25 43 1 46 26 27 1 47 26 44 1 @MOLECULE ZINC63562752 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5874 1.3686 1.0771 C.ar 1 <0> -0.1172 2 C2 1.1739 2.0864 0.0492 C.ar 1 <0> -0.0839 3 C3 1.7853 1.4279 -1.0017 C.ar 1 <0> -0.1131 4 C4 1.8140 0.0470 -1.0321 C.ar 1 <0> 0.0042 5 C5 1.2238 -0.6829 0.0024 C.ar 1 <0> -0.1248 6 C6 0.6088 -0.0102 1.0601 C.ar 1 <0> -0.0789 7 C7 1.2496 -2.1602 -0.0228 C.2 1 <0> 0.5660 8 O1 2.3072 -2.7476 -0.1418 O.2 1 <0> -0.5094 9 N1 0.1007 -2.8563 0.0862 N.am 1 <0> -0.6089 10 C8 -1.1953 -2.1634 0.0986 C.3 1 <0> 0.0901 11 C9 -2.0749 -2.7492 -1.0129 C.3 1 <0> 0.0995 12 N2 -2.0542 -4.2147 -0.9049 N.am 1 <0> -0.6070 13 C10 -0.7582 -4.9076 -0.9173 C.3 1 <0> 0.0865 14 C11 0.1211 -4.3222 0.1886 C.3 1 <0> 0.0971 15 C12 -3.2031 -4.9108 -0.7959 C.2 1 <0> 0.5604 16 O2 -4.2667 -4.3280 -0.7864 O.2 1 <0> -0.5035 17 C13 -3.1663 -6.4133 -0.6859 C.3 1 <0> -0.0624 18 H1 -2.3516 -6.7303 -0.0348 H 1 <0> 0.1760 19 C14 -3.0332 -7.0481 -2.0588 C.2 1 <0> -0.1464 20 C15 -4.1573 -7.7847 -2.1843 C.2 1 <0> 0.0686 21 N3 -4.9280 -7.6651 -1.0698 N.2 1 <0> -0.1396 22 N4 -4.4546 -6.9302 -0.1955 N.2 1 <0> -0.1093 23 C16 -4.5021 -8.6041 -3.3651 C.2 1 <0> -0.1157 24 C17 -5.6123 -9.3749 -3.5862 C.2 1 <0> -0.1108 25 C18 -5.7173 -10.0583 -4.7778 C.2 1 <0> -0.1609 26 C19 -4.7212 -9.9477 -5.6939 C.2 1 <0> -0.1574 27 S1 -3.5835 -8.8403 -4.8777 S.3 1 <0> 0.0734 28 Cl1 2.5809 -0.7788 -2.3526 Cl 1 <0> -0.0459 29 H2 0.1156 1.8897 1.8970 H 1 <0> 0.1384 30 H3 1.1536 3.1661 0.0679 H 1 <0> 0.1395 31 H4 2.2410 1.9942 -1.8005 H 1 <0> 0.1421 32 H5 0.1506 -0.5684 1.8631 H 1 <0> 0.1374 33 H6 -1.6795 -2.3104 1.0640 H 1 <0> 0.0822 34 H7 -1.0427 -1.0988 -0.0785 H 1 <0> 0.1038 35 H8 -3.0971 -2.3884 -0.8989 H 1 <0> 0.1114 36 H9 -1.6844 -2.4485 -1.9851 H 1 <0> 0.0801 37 H10 -0.9108 -5.9722 -0.7401 H 1 <0> 0.0981 38 H11 -0.2740 -4.7606 -1.8827 H 1 <0> 0.0865 39 H12 1.1429 -4.6829 0.0709 H 1 <0> 0.1126 40 H13 -0.2672 -4.6265 1.1606 H 1 <0> 0.0795 41 H14 -2.2274 -6.9361 -2.7691 H 1 <0> 0.1809 42 H15 -6.3904 -9.4460 -2.8406 H 1 <0> 0.1452 43 H16 -6.5809 -10.6744 -4.9806 H 1 <0> 0.1426 44 H17 -4.6400 -10.4081 -6.6674 H 1 <0> 0.1928 @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 28 1 10 5 6 ar 11 5 7 1 12 6 32 1 13 7 8 2 14 7 9 am 15 9 14 1 16 9 10 1 17 10 11 1 18 10 33 1 19 10 34 1 20 11 12 1 21 11 35 1 22 11 36 1 23 12 13 1 24 12 15 am 25 13 14 1 26 13 37 1 27 13 38 1 28 14 39 1 29 14 40 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 22 1 34 17 19 1 35 19 20 2 36 19 41 1 37 20 21 1 38 20 23 1 39 21 22 2 40 23 27 1 41 23 24 2 42 24 25 1 43 24 42 1 44 25 26 2 45 25 43 1 46 26 27 1 47 26 44 1 @MOLECULE ZINC63562748 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0211 1.3649 -0.1562 C.3 1 <0> 0.0242 2 O1 0.0016 -0.0639 -0.1461 O.3 1 <0> -0.3144 3 C2 0.6207 -0.6636 0.9042 C.ar 1 <0> 0.1439 4 C3 1.1894 0.1102 1.9070 C.ar 1 <0> -0.2099 5 C4 1.8181 -0.4956 2.9745 C.ar 1 <0> -0.0405 6 C5 1.8823 -1.8862 3.0461 C.ar 1 <0> -0.0777 7 C6 1.3104 -2.6604 2.0377 C.ar 1 <0> -0.0568 8 C7 0.6785 -2.0489 0.9754 C.ar 1 <0> -0.1527 9 C8 2.5583 -2.5409 4.1928 C.2 1 <0> 0.0349 10 C9 2.6803 -3.8727 4.3548 C.2 1 <0> -0.1610 11 C10 3.4389 -4.0120 5.6626 C.3 1 <0> -0.0624 12 H1 2.8403 -4.5471 6.3998 H 1 <0> 0.1723 13 N1 3.6497 -2.6156 6.0788 N.2 1 <0> -0.1125 14 N2 3.1471 -1.8818 5.2251 N.2 1 <0> -0.1478 15 C11 4.7563 -4.7098 5.4419 C.2 1 <0> 0.5605 16 O2 5.7794 -4.0633 5.3639 O.2 1 <0> -0.5049 17 N3 4.7975 -6.0524 5.3311 N.am 1 <0> -0.6076 18 C12 3.5649 -6.8482 5.4174 C.3 1 <0> 0.0863 19 C13 3.4511 -7.7138 4.1565 C.3 1 <0> 0.0984 20 N4 4.7293 -8.4082 3.9467 N.am 1 <0> -0.6089 21 C14 5.9618 -7.6124 3.8603 C.3 1 <0> 0.0901 22 C15 6.0749 -6.7463 5.1156 C.3 1 <0> 0.0992 23 C16 4.7705 -9.7508 3.8359 C.2 1 <0> 0.5662 24 O3 3.7622 -10.4064 4.0125 O.2 1 <0> -0.5092 25 C17 6.0413 -10.4258 3.4997 C.ar 1 <0> -0.1247 26 C18 6.7570 -10.0472 2.3622 C.ar 1 <0> -0.0793 27 C19 7.9425 -10.6808 2.0544 C.ar 1 <0> -0.1173 28 C20 8.4239 -11.6907 2.8695 C.ar 1 <0> -0.0839 29 C21 7.7210 -12.0719 3.9975 C.ar 1 <0> -0.1128 30 C22 6.5351 -11.4417 4.3216 C.ar 1 <0> 0.0041 31 Cl1 5.6573 -11.9158 5.7423 Cl 1 <0> -0.0455 32 H2 1.0007 1.7444 -0.1629 H 1 <0> 0.0587 33 H3 -0.5442 1.7137 -1.0466 H 1 <0> 0.1034 34 H4 -0.5371 1.7264 0.7333 H 1 <0> 0.0588 35 H5 1.1396 1.1876 1.8508 H 1 <0> 0.1354 36 H6 2.2605 0.1068 3.7540 H 1 <0> 0.1391 37 H7 1.3586 -3.7380 2.0905 H 1 <0> 0.1313 38 H8 0.2316 -2.6482 0.1960 H 1 <0> 0.1376 39 H9 2.3217 -4.6581 3.7060 H 1 <0> 0.1784 40 H10 3.6040 -7.4886 6.2986 H 1 <0> 0.0865 41 H11 2.7039 -6.1830 5.4835 H 1 <0> 0.0981 42 H12 2.6541 -8.4459 4.2861 H 1 <0> 0.1126 43 H13 3.2333 -7.0806 3.2965 H 1 <0> 0.0772 44 H14 6.8228 -8.2775 3.7943 H 1 <0> 0.1041 45 H15 5.9228 -6.9719 2.9792 H 1 <0> 0.0801 46 H16 6.8711 -6.0139 4.9824 H 1 <0> 0.1108 47 H17 6.2968 -7.3793 5.9748 H 1 <0> 0.0804 48 H18 6.3828 -9.2599 1.7245 H 1 <0> 0.1370 49 H19 8.4967 -10.3885 1.1747 H 1 <0> 0.1383 50 H20 9.3528 -12.1834 2.6230 H 1 <0> 0.1396 51 H21 8.1019 -12.8611 4.6288 H 1 <0> 0.1422 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 35 1 10 5 6 ar 11 5 36 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 37 1 16 8 38 1 17 9 14 1 18 9 10 2 19 10 11 1 20 10 39 1 21 11 12 1 22 11 13 1 23 11 15 1 24 13 14 2 25 15 16 2 26 15 17 am 27 17 22 1 28 17 18 1 29 18 19 1 30 18 40 1 31 18 41 1 32 19 20 1 33 19 42 1 34 19 43 1 35 20 21 1 36 20 23 am 37 21 22 1 38 21 44 1 39 21 45 1 40 22 46 1 41 22 47 1 42 23 24 2 43 23 25 1 44 25 30 ar 45 25 26 ar 46 26 27 ar 47 26 48 1 48 27 28 ar 49 27 49 1 50 28 29 ar 51 28 50 1 52 29 30 ar 53 29 51 1 54 30 31 1 @MOLECULE ZINC63562745 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1470 1.5079 0.0687 C.3 1 <0> 0.0242 2 O1 0.1504 0.0791 0.0516 O.3 1 <0> -0.3144 3 C2 0.7619 -0.5488 1.0899 C.ar 1 <0> 0.1436 4 C3 1.3415 0.1979 2.1067 C.ar 1 <0> -0.2099 5 C4 1.9625 -0.4365 3.1620 C.ar 1 <0> -0.0407 6 C5 2.0080 -1.8289 3.2070 C.ar 1 <0> -0.0775 7 C6 1.4252 -2.5760 2.1846 C.ar 1 <0> -0.0570 8 C7 0.8010 -1.9359 1.1346 C.ar 1 <0> -0.1526 9 C8 2.6757 -2.5145 4.3406 C.2 1 <0> 0.0335 10 C9 2.7797 -3.8506 4.4771 C.2 1 <0> -0.1593 11 C10 3.5371 -4.0250 5.7815 C.3 1 <0> -0.0624 12 H1 4.4843 -4.5367 5.6110 H 1 <0> 0.1725 13 N1 3.7670 -2.6397 6.2240 N.2 1 <0> -0.1137 14 N2 3.2738 -1.8831 5.3848 N.2 1 <0> -0.1472 15 C11 2.7016 -4.7764 6.7856 C.2 1 <0> 0.5601 16 O2 2.1118 -4.1728 7.6567 O.2 1 <0> -0.5051 17 N3 2.6097 -6.1192 6.7157 N.am 1 <0> -0.6075 18 C12 3.3237 -6.8643 5.6693 C.3 1 <0> 0.0875 19 C13 4.2058 -7.9256 6.3386 C.3 1 <0> 0.0971 20 N4 3.3901 -8.6710 7.3076 N.am 1 <0> -0.6089 21 C14 2.6761 -7.9259 8.3540 C.3 1 <0> 0.0899 22 C15 1.7986 -6.8651 7.6881 C.3 1 <0> 0.0995 23 C16 3.2983 -10.0138 7.2377 C.2 1 <0> 0.5660 24 O3 3.8068 -10.6102 6.3085 O.2 1 <0> -0.5097 25 C17 2.5794 -10.7610 8.2905 C.ar 1 <0> -0.1246 26 C18 2.9269 -10.5920 9.6322 C.ar 1 <0> -0.0791 27 C19 2.2518 -11.2919 10.6099 C.ar 1 <0> -0.1171 28 C20 1.2316 -12.1613 10.2645 C.ar 1 <0> -0.0840 29 C21 0.8815 -12.3349 8.9381 C.ar 1 <0> -0.1130 30 C22 1.5451 -11.6355 7.9486 C.ar 1 <0> 0.0040 31 Cl1 1.0996 -11.8482 6.2842 Cl 1 <0> -0.0460 32 H2 1.1738 1.8737 0.0684 H 1 <0> 0.0587 33 H3 -0.3717 1.8807 -0.8145 H 1 <0> 0.1033 34 H4 -0.3636 1.8594 0.9653 H 1 <0> 0.0586 35 H5 1.3063 1.2768 2.0710 H 1 <0> 0.1354 36 H6 2.4135 0.1450 3.9525 H 1 <0> 0.1390 37 H7 1.4588 -3.6550 2.2168 H 1 <0> 0.1316 38 H8 0.3457 -2.5142 0.3443 H 1 <0> 0.1377 39 H9 2.4102 -4.6186 3.8138 H 1 <0> 0.1792 40 H10 2.6041 -7.3496 5.0100 H 1 <0> 0.0860 41 H11 3.9474 -6.1801 5.0939 H 1 <0> 0.0980 42 H12 4.5923 -8.6095 5.5830 H 1 <0> 0.1123 43 H13 5.0343 -7.4403 6.8545 H 1 <0> 0.0793 44 H14 2.0524 -8.6100 8.9294 H 1 <0> 0.1039 45 H15 3.3957 -7.4406 9.0133 H 1 <0> 0.0815 46 H16 1.4152 -6.1815 8.4456 H 1 <0> 0.1109 47 H17 0.9678 -7.3504 7.1758 H 1 <0> 0.0793 48 H18 3.7231 -9.9146 9.9038 H 1 <0> 0.1374 49 H19 2.5200 -11.1617 11.6479 H 1 <0> 0.1384 50 H20 0.7067 -12.7070 11.0347 H 1 <0> 0.1395 51 H21 0.0850 -13.0153 8.6755 H 1 <0> 0.1420 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 35 1 10 5 6 ar 11 5 36 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 37 1 16 8 38 1 17 9 14 1 18 9 10 2 19 10 11 1 20 10 39 1 21 11 12 1 22 11 13 1 23 11 15 1 24 13 14 2 25 15 16 2 26 15 17 am 27 17 22 1 28 17 18 1 29 18 19 1 30 18 40 1 31 18 41 1 32 19 20 1 33 19 42 1 34 19 43 1 35 20 21 1 36 20 23 am 37 21 22 1 38 21 44 1 39 21 45 1 40 22 46 1 41 22 47 1 42 23 24 2 43 23 25 1 44 25 30 ar 45 25 26 ar 46 26 27 ar 47 26 48 1 48 27 28 ar 49 27 49 1 50 28 29 ar 51 28 50 1 52 29 30 ar 53 29 51 1 54 30 31 1 @MOLECULE ZINC63562743 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.8834 0.2667 2.2255 C.3 1 <0> 0.0243 2 O1 1.2879 -0.7738 1.4479 O.3 1 <0> -0.3022 3 C2 0.0390 -1.1686 1.8008 C.ar 1 <0> 0.1757 4 C3 -0.6063 -0.5651 2.8700 C.ar 1 <0> -0.2113 5 C4 -1.8772 -0.9683 3.2284 C.ar 1 <0> -0.0553 6 C5 -2.5171 -1.9761 2.5253 C.ar 1 <0> -0.1602 7 C6 -1.8911 -2.5862 1.4602 C.ar 1 <0> -0.0559 8 C7 -0.6073 -2.1840 1.0832 C.ar 1 <0> -0.1678 9 C8 0.0666 -2.8292 -0.0598 C.2 1 <0> 0.5745 10 O2 0.4899 -2.1524 -0.9769 O.2 1 <0> -0.5150 11 N1 0.2130 -4.1687 -0.0873 N.am 1 <0> -0.6112 12 C9 0.9662 -4.8167 -1.1701 C.3 1 <0> 0.0999 13 C10 2.0742 -5.6768 -0.5497 C.3 1 <0> 0.1000 14 N2 1.4838 -6.5155 0.5028 N.am 1 <0> -0.6067 15 C11 0.7306 -5.8675 1.5857 C.3 1 <0> 0.0855 16 C12 -0.3727 -5.0069 0.9683 C.3 1 <0> 0.0856 17 C13 1.6302 -7.8550 0.4754 C.2 1 <0> 0.5589 18 O3 2.2537 -8.3786 -0.4236 O.2 1 <0> -0.5033 19 C14 1.0192 -8.7022 1.5616 C.3 1 <0> -0.0644 20 H1 1.1448 -8.2275 2.5347 H 1 <0> 0.1741 21 C15 -0.4496 -8.9614 1.2770 C.2 1 <0> -0.1460 22 C16 -0.5234 -10.3010 1.1567 C.2 1 <0> 0.0243 23 N3 0.7021 -10.8612 1.3320 N.2 1 <0> -0.1475 24 N4 1.6081 -10.0516 1.5617 N.2 1 <0> -0.1103 25 C17 -1.7675 -11.0581 0.8732 C.ar 1 <0> -0.0312 26 C18 -2.9744 -10.3819 0.7050 C.ar 1 <0> -0.0871 27 C19 -4.1288 -11.0905 0.4415 C.ar 1 <0> -0.1100 28 C20 -4.0894 -12.4710 0.3445 C.ar 1 <0> -0.0234 29 C21 -2.8928 -13.1474 0.5108 C.ar 1 <0> -0.1097 30 C22 -1.7320 -12.4473 0.7684 C.ar 1 <0> -0.0710 31 Cl1 -5.5452 -13.3570 0.0140 Cl 1 <0> -0.0615 32 H2 1.2656 1.1628 2.1673 H 1 <0> 0.0599 33 H3 1.9604 -0.0547 3.2642 H 1 <0> 0.0585 34 H4 2.8785 0.4857 1.8382 H 1 <0> 0.1047 35 H5 -0.1139 0.2210 3.4232 H 1 <0> 0.1365 36 H6 -2.3753 -0.4955 4.0619 H 1 <0> 0.1321 37 H7 -3.5109 -2.2851 2.8135 H 1 <0> 0.1330 38 H8 -2.3936 -3.3717 0.9152 H 1 <0> 0.1349 39 H9 0.2969 -5.4481 -1.7544 H 1 <0> 0.0761 40 H10 1.4100 -4.0565 -1.8129 H 1 <0> 0.1105 41 H11 2.5179 -6.3111 -1.3171 H 1 <0> 0.1101 42 H12 2.8392 -5.0318 -0.1175 H 1 <0> 0.0809 43 H13 0.2868 -6.6277 2.2285 H 1 <0> 0.0969 44 H14 1.3999 -5.2361 2.1699 H 1 <0> 0.0853 45 H15 -0.8129 -4.3722 1.7373 H 1 <0> 0.1094 46 H16 -1.1395 -5.6522 0.5398 H 1 <0> 0.0779 47 H17 -1.2487 -8.2400 1.1915 H 1 <0> 0.1802 48 H18 -3.0063 -9.3051 0.7812 H 1 <0> 0.1337 49 H19 -5.0646 -10.5674 0.3111 H 1 <0> 0.1403 50 H20 -2.8673 -14.2244 0.4346 H 1 <0> 0.1413 51 H21 -0.7982 -12.9755 0.8932 H 1 <0> 0.1461 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 35 1 10 5 6 ar 11 5 36 1 12 6 7 ar 13 6 37 1 14 7 8 ar 15 7 38 1 16 8 9 1 17 9 10 2 18 9 11 am 19 11 16 1 20 11 12 1 21 12 13 1 22 12 39 1 23 12 40 1 24 13 14 1 25 13 41 1 26 13 42 1 27 14 15 1 28 14 17 am 29 15 16 1 30 15 43 1 31 15 44 1 32 16 45 1 33 16 46 1 34 17 18 2 35 17 19 1 36 19 20 1 37 19 24 1 38 19 21 1 39 21 22 2 40 21 47 1 41 22 23 1 42 22 25 1 43 23 24 2 44 25 30 ar 45 25 26 ar 46 26 27 ar 47 26 48 1 48 27 28 ar 49 27 49 1 50 28 29 ar 51 28 31 1 52 29 30 ar 53 29 50 1 54 30 51 1 @MOLECULE ZINC63562740 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.8834 0.2667 2.2255 C.3 1 <0> 0.0243 2 O1 1.2879 -0.7738 1.4479 O.3 1 <0> -0.3023 3 C2 0.0390 -1.1686 1.8008 C.ar 1 <0> 0.1752 4 C3 -0.6063 -0.5651 2.8700 C.ar 1 <0> -0.2116 5 C4 -1.8772 -0.9683 3.2284 C.ar 1 <0> -0.0555 6 C5 -2.5171 -1.9761 2.5253 C.ar 1 <0> -0.1600 7 C6 -1.8911 -2.5862 1.4602 C.ar 1 <0> -0.0556 8 C7 -0.6073 -2.1840 1.0832 C.ar 1 <0> -0.1675 9 C8 0.0666 -2.8292 -0.0598 C.2 1 <0> 0.5743 10 O2 0.4899 -2.1524 -0.9769 O.2 1 <0> -0.5155 11 N1 0.2130 -4.1687 -0.0873 N.am 1 <0> -0.6112 12 C9 0.9662 -4.8167 -1.1701 C.3 1 <0> 0.0996 13 C10 2.0742 -5.6768 -0.5497 C.3 1 <0> 0.1004 14 N2 1.4838 -6.5155 0.5028 N.am 1 <0> -0.6067 15 C11 0.7306 -5.8675 1.5857 C.3 1 <0> 0.0865 16 C12 -0.3727 -5.0069 0.9683 C.3 1 <0> 0.0841 17 C13 1.6302 -7.8550 0.4754 C.2 1 <0> 0.5586 18 O3 2.2537 -8.3786 -0.4236 O.2 1 <0> -0.5034 19 C14 1.0192 -8.7022 1.5616 C.3 1 <0> -0.0645 20 H1 0.0264 -8.3350 1.8217 H 1 <0> 0.1742 21 C15 1.9169 -8.7337 2.7858 C.2 1 <0> -0.1447 22 C16 2.2378 -10.0353 2.9171 C.2 1 <0> 0.0230 23 N3 1.6502 -10.7700 1.9365 N.2 1 <0> -0.1470 24 N4 0.9595 -10.1140 1.1481 N.2 1 <0> -0.1110 25 C17 3.1102 -10.5888 3.9820 C.ar 1 <0> -0.0310 26 C18 3.6594 -9.7443 4.9450 C.ar 1 <0> -0.0873 27 C19 4.4702 -10.2638 5.9333 C.ar 1 <0> -0.1101 28 C20 4.7388 -11.6215 5.9690 C.ar 1 <0> -0.0235 29 C21 4.1956 -12.4646 5.0145 C.ar 1 <0> -0.1097 30 C22 3.3786 -11.9556 4.0258 C.ar 1 <0> -0.0711 31 Cl1 5.7605 -12.2689 7.2142 Cl 1 <0> -0.0617 32 H2 1.2656 1.1628 2.1673 H 1 <0> 0.0599 33 H3 1.9604 -0.0547 3.2642 H 1 <0> 0.0582 34 H4 2.8785 0.4857 1.8382 H 1 <0> 0.1044 35 H5 -0.1139 0.2210 3.4232 H 1 <0> 0.1363 36 H6 -2.3753 -0.4955 4.0619 H 1 <0> 0.1320 37 H7 -3.5109 -2.2851 2.8135 H 1 <0> 0.1331 38 H8 -2.3936 -3.3717 0.9152 H 1 <0> 0.1355 39 H9 0.2969 -5.4481 -1.7544 H 1 <0> 0.0778 40 H10 1.4100 -4.0565 -1.8129 H 1 <0> 0.1103 41 H11 2.5179 -6.3111 -1.3171 H 1 <0> 0.1102 42 H12 2.8392 -5.0318 -0.1175 H 1 <0> 0.0796 43 H13 0.2868 -6.6277 2.2285 H 1 <0> 0.0970 44 H14 1.3999 -5.2361 2.1699 H 1 <0> 0.0846 45 H15 -0.8129 -4.3722 1.7373 H 1 <0> 0.1089 46 H16 -1.1395 -5.6522 0.5398 H 1 <0> 0.0807 47 H17 2.2257 -7.9057 3.4066 H 1 <0> 0.1807 48 H18 3.4510 -8.6849 4.9177 H 1 <0> 0.1339 49 H19 4.8962 -9.6102 6.6801 H 1 <0> 0.1402 50 H20 4.4084 -13.5229 5.0463 H 1 <0> 0.1413 51 H21 2.9515 -12.6148 3.2845 H 1 <0> 0.1462 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 35 1 10 5 6 ar 11 5 36 1 12 6 7 ar 13 6 37 1 14 7 8 ar 15 7 38 1 16 8 9 1 17 9 10 2 18 9 11 am 19 11 16 1 20 11 12 1 21 12 13 1 22 12 39 1 23 12 40 1 24 13 14 1 25 13 41 1 26 13 42 1 27 14 15 1 28 14 17 am 29 15 16 1 30 15 43 1 31 15 44 1 32 16 45 1 33 16 46 1 34 17 18 2 35 17 19 1 36 19 20 1 37 19 24 1 38 19 21 1 39 21 22 2 40 21 47 1 41 22 23 1 42 22 25 1 43 23 24 2 44 25 30 ar 45 25 26 ar 46 26 27 ar 47 26 48 1 48 27 28 ar 49 27 49 1 50 28 29 ar 51 28 31 1 52 29 30 ar 53 29 50 1 54 30 51 1 @MOLECULE ZINC63562736 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.8834 0.2667 2.2255 C.3 1 <0> 0.0242 2 O1 1.2879 -0.7738 1.4479 O.3 1 <0> -0.3022 3 C2 0.0390 -1.1686 1.8008 C.ar 1 <0> 0.1757 4 C3 -0.6063 -0.5651 2.8700 C.ar 1 <0> -0.2113 5 C4 -1.8772 -0.9683 3.2284 C.ar 1 <0> -0.0553 6 C5 -2.5171 -1.9761 2.5253 C.ar 1 <0> -0.1601 7 C6 -1.8911 -2.5862 1.4602 C.ar 1 <0> -0.0559 8 C7 -0.6073 -2.1840 1.0832 C.ar 1 <0> -0.1678 9 C8 0.0666 -2.8292 -0.0598 C.2 1 <0> 0.5745 10 O2 0.4899 -2.1524 -0.9769 O.2 1 <0> -0.5149 11 N1 0.2130 -4.1687 -0.0873 N.am 1 <0> -0.6112 12 C9 0.9662 -4.8167 -1.1701 C.3 1 <0> 0.0999 13 C10 2.0742 -5.6768 -0.5497 C.3 1 <0> 0.1000 14 N2 1.4838 -6.5155 0.5028 N.am 1 <0> -0.6067 15 C11 0.7306 -5.8675 1.5857 C.3 1 <0> 0.0854 16 C12 -0.3727 -5.0069 0.9683 C.3 1 <0> 0.0856 17 C13 1.6302 -7.8550 0.4754 C.2 1 <0> 0.5589 18 O3 2.2537 -8.3786 -0.4236 O.2 1 <0> -0.5031 19 C14 1.0192 -8.7022 1.5616 C.3 1 <0> -0.0647 20 H1 1.1448 -8.2275 2.5347 H 1 <0> 0.1745 21 C15 -0.4496 -8.9614 1.2770 C.2 1 <0> -0.1434 22 C16 -0.5234 -10.3010 1.1567 C.2 1 <0> 0.0220 23 N3 0.7021 -10.8612 1.3320 N.2 1 <0> -0.1471 24 N4 1.6081 -10.0516 1.5617 N.2 1 <0> -0.1100 25 C17 -1.7673 -11.0581 0.8723 C.ar 1 <0> -0.0194 26 C18 -2.9741 -10.3819 0.7031 C.ar 1 <0> -0.0942 27 C19 -4.1282 -11.0906 0.4383 C.ar 1 <0> -0.0902 28 C20 -4.0885 -12.4707 0.3406 C.ar 1 <0> -0.0801 29 C21 -2.8925 -13.1471 0.5077 C.ar 1 <0> -0.0899 30 C22 -1.7319 -12.4473 0.7676 C.ar 1 <0> -0.0780 31 Br1 -5.6739 -13.4356 -0.0220 Br 1 <0> -0.0421 32 H2 1.2656 1.1628 2.1673 H 1 <0> 0.0599 33 H3 1.9604 -0.0547 3.2642 H 1 <0> 0.0585 34 H4 2.8785 0.4857 1.8382 H 1 <0> 0.1047 35 H5 -0.1139 0.2210 3.4232 H 1 <0> 0.1365 36 H6 -2.3753 -0.4955 4.0619 H 1 <0> 0.1321 37 H7 -3.5109 -2.2851 2.8135 H 1 <0> 0.1331 38 H8 -2.3936 -3.3717 0.9152 H 1 <0> 0.1349 39 H9 0.2969 -5.4481 -1.7544 H 1 <0> 0.0761 40 H10 1.4100 -4.0565 -1.8129 H 1 <0> 0.1106 41 H11 2.5179 -6.3111 -1.3171 H 1 <0> 0.1102 42 H12 2.8392 -5.0318 -0.1175 H 1 <0> 0.0810 43 H13 0.2868 -6.6277 2.2285 H 1 <0> 0.0969 44 H14 1.3999 -5.2361 2.1699 H 1 <0> 0.0855 45 H15 -0.8129 -4.3722 1.7373 H 1 <0> 0.1094 46 H16 -1.1395 -5.6522 0.5398 H 1 <0> 0.0779 47 H17 -1.2487 -8.2400 1.1915 H 1 <0> 0.1806 48 H18 -3.0061 -9.3050 0.7796 H 1 <0> 0.1335 49 H19 -5.0639 -10.5675 0.3074 H 1 <0> 0.1396 50 H20 -2.8668 -14.2240 0.4305 H 1 <0> 0.1406 51 H21 -0.7984 -12.9756 0.8938 H 1 <0> 0.1458 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 35 1 10 5 6 ar 11 5 36 1 12 6 7 ar 13 6 37 1 14 7 8 ar 15 7 38 1 16 8 9 1 17 9 10 2 18 9 11 am 19 11 16 1 20 11 12 1 21 12 13 1 22 12 39 1 23 12 40 1 24 13 14 1 25 13 41 1 26 13 42 1 27 14 15 1 28 14 17 am 29 15 16 1 30 15 43 1 31 15 44 1 32 16 45 1 33 16 46 1 34 17 18 2 35 17 19 1 36 19 20 1 37 19 24 1 38 19 21 1 39 21 22 2 40 21 47 1 41 22 23 1 42 22 25 1 43 23 24 2 44 25 30 ar 45 25 26 ar 46 26 27 ar 47 26 48 1 48 27 28 ar 49 27 49 1 50 28 29 ar 51 28 31 1 52 29 30 ar 53 29 50 1 54 30 51 1 @MOLECULE ZINC63562735 49 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3702 0.6568 -3.0953 C.ar 1 <0> -0.0833 2 C2 1.5542 1.3712 -3.1195 C.ar 1 <0> -0.0979 3 C3 2.6972 0.8531 -2.5364 C.ar 1 <0> -0.0627 4 C4 2.6575 -0.3945 -1.9206 C.ar 1 <0> -0.1347 5 C5 1.4537 -1.1207 -1.8955 C.ar 1 <0> -0.1153 6 C6 0.3131 -0.5848 -2.4873 C.ar 1 <0> -0.0637 7 C7 1.4029 -2.4460 -1.2438 C.2 1 <0> 0.4287 8 O1 0.3631 -3.0743 -1.2218 O.2 1 <0> -0.4061 9 C8 2.6196 -3.0058 -0.6192 C.ar 1 <0> -0.0865 10 C9 2.5818 -4.2527 -0.0041 C.ar 1 <0> -0.0696 11 C10 3.7253 -4.7741 0.5806 C.ar 1 <0> -0.0640 12 C11 4.9090 -4.0666 0.5598 C.ar 1 <0> -0.1144 13 C12 4.9706 -2.8155 -0.0512 C.ar 1 <0> 0.1808 14 C13 3.8235 -2.2771 -0.6455 C.ar 1 <0> -0.1508 15 C14 3.8739 -0.9558 -1.2956 C.2 1 <0> 0.4608 16 O2 4.9143 -0.3276 -1.3173 O.2 1 <0> -0.4720 17 N1 6.1661 -2.1049 -0.0696 N.am 1 <0> -0.6353 18 C15 7.3407 -2.7599 0.0176 C.2 1 <0> 0.5331 19 O3 7.3608 -3.9725 0.0108 O.2 1 <0> -0.4870 20 C16 8.6292 -1.9856 0.1236 C.3 1 <0> -0.2106 21 S1 10.0232 -3.1420 0.2245 S.3 1 <0> 0.1516 22 C17 11.4784 -2.0658 0.3456 C.3 1 <0> 0.1964 23 H1 12.3853 -2.6680 0.3997 H 1 <0> 0.2863 24 N2 11.5386 -1.1672 -0.8141 N.pl3 1 <0> -0.4479 25 C18 11.4756 0.0533 -0.3661 C.ar 1 <0> 0.3051 26 C19 11.4900 1.3636 -1.0311 C.ar 1 <0> -0.0988 27 C20 11.4085 2.4866 -0.2899 C.ar 1 <0> 0.0337 28 C21 11.3088 2.4636 1.1127 C.ar 1 <0> 0.0935 29 C22 11.2876 1.3169 1.8211 C.ar 1 <0> -0.0585 30 C23 11.3700 0.0290 1.1184 C.ar 1 <0> 0.3139 31 N3 11.3725 -1.2066 1.5316 N.pl3 1 <0> -0.4261 32 N4 11.2242 3.7498 1.8401 N.pl3 1 <0> -0.0094 33 O4 11.2416 4.7925 1.2284 O.2 1 <0> -0.0586 34 O5 11.1378 3.7578 3.0459 O.3 1 <0> -0.0766 35 H2 -0.5167 1.0728 -3.5500 H 1 <0> 0.1464 36 H3 1.5870 2.3394 -3.5968 H 1 <0> 0.1437 37 H4 3.6188 1.4158 -2.5593 H 1 <0> 0.1416 38 H5 -0.6148 -1.1372 -2.4717 H 1 <0> 0.1503 39 H6 1.6602 -4.8152 0.0183 H 1 <0> 0.1562 40 H7 3.6890 -5.7428 1.0569 H 1 <0> 0.1522 41 H8 5.7926 -4.4839 1.0197 H 1 <0> 0.1560 42 H9 6.1544 -1.1379 -0.1452 H 1 <0> 0.4273 43 H10 8.7457 -1.3519 -0.7556 H 1 <0> 0.1399 44 H11 8.6071 -1.3642 1.0189 H 1 <0> 0.1377 45 H12 11.5657 1.4265 -2.1066 H 1 <0> 0.2271 46 H13 11.4207 3.4421 -0.7932 H 1 <0> 0.2256 47 H14 11.2099 1.3446 2.8979 H 1 <0> 0.2334 48 H15 11.3142 -1.5047 2.4528 H 1 <0> 0.5045 49 H16 11.6123 -1.4342 -1.7437 H 1 <0> 0.5044 @BOND 1 1 6 ar 2 1 2 ar 3 1 35 1 4 2 3 ar 5 2 36 1 6 3 4 ar 7 3 37 1 8 4 15 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 38 1 13 7 8 2 14 7 9 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 39 1 19 11 12 ar 20 11 40 1 21 12 13 ar 22 12 41 1 23 13 14 ar 24 13 17 1 25 14 15 1 26 15 16 2 27 17 18 am 28 17 42 1 29 18 19 2 30 18 20 1 31 20 21 1 32 20 43 1 33 20 44 1 34 21 22 1 35 22 23 1 36 22 31 1 37 22 24 1 38 24 25 2 39 24 49 1 40 25 30 ar 41 25 26 ar 42 26 27 ar 43 26 45 1 44 27 28 ar 45 27 46 1 46 28 29 ar 47 28 32 1 48 29 30 ar 49 29 47 1 50 30 31 2 51 31 48 1 52 32 33 2 53 32 34 1 @MOLECULE ZINC63562733 49 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3702 0.6568 -3.0953 C.ar 1 <0> -0.0833 2 C2 1.5542 1.3712 -3.1195 C.ar 1 <0> -0.0978 3 C3 2.6972 0.8531 -2.5364 C.ar 1 <0> -0.0627 4 C4 2.6575 -0.3945 -1.9206 C.ar 1 <0> -0.1348 5 C5 1.4537 -1.1207 -1.8955 C.ar 1 <0> -0.1154 6 C6 0.3131 -0.5848 -2.4873 C.ar 1 <0> -0.0637 7 C7 1.4029 -2.4460 -1.2438 C.2 1 <0> 0.4287 8 O1 0.3631 -3.0743 -1.2218 O.2 1 <0> -0.4062 9 C8 2.6196 -3.0058 -0.6192 C.ar 1 <0> -0.0864 10 C9 2.5818 -4.2527 -0.0041 C.ar 1 <0> -0.0696 11 C10 3.7253 -4.7741 0.5806 C.ar 1 <0> -0.0641 12 C11 4.9090 -4.0666 0.5598 C.ar 1 <0> -0.1144 13 C12 4.9706 -2.8155 -0.0512 C.ar 1 <0> 0.1807 14 C13 3.8235 -2.2771 -0.6455 C.ar 1 <0> -0.1507 15 C14 3.8739 -0.9558 -1.2956 C.2 1 <0> 0.4607 16 O2 4.9143 -0.3276 -1.3173 O.2 1 <0> -0.4721 17 N1 6.1661 -2.1049 -0.0696 N.am 1 <0> -0.6353 18 C15 7.3407 -2.7599 0.0176 C.2 1 <0> 0.5331 19 O3 7.3608 -3.9725 0.0108 O.2 1 <0> -0.4870 20 C16 8.6292 -1.9856 0.1236 C.3 1 <0> -0.2106 21 S1 10.0232 -3.1420 0.2245 S.3 1 <0> 0.1515 22 C17 11.4784 -2.0658 0.3456 C.3 1 <0> 0.1965 23 H1 12.3833 -2.6682 0.4247 H 1 <0> 0.2863 24 N2 11.3568 -1.1833 1.5129 N.pl3 1 <0> -0.4486 25 C18 11.3629 0.0434 1.0774 C.ar 1 <0> 0.3054 26 C19 11.2724 1.3443 1.7545 C.ar 1 <0> -0.1000 27 C20 11.3058 2.4775 1.0251 C.ar 1 <0> 0.0347 28 C21 11.4251 2.4739 -0.3761 C.ar 1 <0> 0.0926 29 C22 11.5154 1.3371 -1.0949 C.ar 1 <0> -0.0574 30 C23 11.4891 0.0396 -0.4058 C.ar 1 <0> 0.3137 31 N3 11.5570 -1.1903 -0.8305 N.pl3 1 <0> -0.4256 32 N4 11.4530 3.7701 -1.0901 N.pl3 1 <0> -0.0093 33 O4 11.3741 4.8042 -0.4688 O.2 1 <0> -0.0589 34 O5 11.5548 3.7947 -2.2945 O.3 1 <0> -0.0763 35 H2 -0.5167 1.0728 -3.5500 H 1 <0> 0.1464 36 H3 1.5870 2.3394 -3.5968 H 1 <0> 0.1437 37 H4 3.6188 1.4158 -2.5593 H 1 <0> 0.1416 38 H5 -0.6148 -1.1372 -2.4717 H 1 <0> 0.1503 39 H6 1.6602 -4.8152 0.0183 H 1 <0> 0.1561 40 H7 3.6890 -5.7428 1.0569 H 1 <0> 0.1522 41 H8 5.7926 -4.4839 1.0197 H 1 <0> 0.1560 42 H9 6.1544 -1.1379 -0.1452 H 1 <0> 0.4273 43 H10 8.7457 -1.3519 -0.7556 H 1 <0> 0.1379 44 H11 8.6071 -1.3642 1.0189 H 1 <0> 0.1396 45 H12 11.1794 1.3923 2.8294 H 1 <0> 0.2271 46 H13 11.2379 3.4259 1.5372 H 1 <0> 0.2256 47 H14 11.6064 1.3797 -2.1702 H 1 <0> 0.2335 48 H15 11.6440 -1.4756 -1.7535 H 1 <0> 0.5047 49 H16 11.2846 -1.4632 2.4388 H 1 <0> 0.5042 @BOND 1 1 6 ar 2 1 2 ar 3 1 35 1 4 2 3 ar 5 2 36 1 6 3 4 ar 7 3 37 1 8 4 15 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 38 1 13 7 8 2 14 7 9 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 39 1 19 11 12 ar 20 11 40 1 21 12 13 ar 22 12 41 1 23 13 14 ar 24 13 17 1 25 14 15 1 26 15 16 2 27 17 18 am 28 17 42 1 29 18 19 2 30 18 20 1 31 20 21 1 32 20 43 1 33 20 44 1 34 21 22 1 35 22 23 1 36 22 31 1 37 22 24 1 38 24 25 2 39 24 49 1 40 25 30 ar 41 25 26 ar 42 26 27 ar 43 26 45 1 44 27 28 ar 45 27 46 1 46 28 29 ar 47 28 32 1 48 29 30 ar 49 29 47 1 50 30 31 2 51 31 48 1 52 32 33 2 53 32 34 1 @MOLECULE ZINC63562732 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.8834 0.2667 2.2255 C.3 1 <0> 0.0243 2 O1 1.2879 -0.7738 1.4479 O.3 1 <0> -0.3023 3 C2 0.0390 -1.1686 1.8008 C.ar 1 <0> 0.1752 4 C3 -0.6063 -0.5651 2.8700 C.ar 1 <0> -0.2116 5 C4 -1.8772 -0.9683 3.2284 C.ar 1 <0> -0.0555 6 C5 -2.5171 -1.9761 2.5253 C.ar 1 <0> -0.1600 7 C6 -1.8911 -2.5862 1.4602 C.ar 1 <0> -0.0556 8 C7 -0.6073 -2.1840 1.0832 C.ar 1 <0> -0.1675 9 C8 0.0666 -2.8292 -0.0598 C.2 1 <0> 0.5743 10 O2 0.4899 -2.1524 -0.9769 O.2 1 <0> -0.5154 11 N1 0.2130 -4.1687 -0.0873 N.am 1 <0> -0.6112 12 C9 0.9662 -4.8167 -1.1701 C.3 1 <0> 0.0996 13 C10 2.0742 -5.6768 -0.5497 C.3 1 <0> 0.1003 14 N2 1.4838 -6.5155 0.5028 N.am 1 <0> -0.6066 15 C11 0.7306 -5.8675 1.5857 C.3 1 <0> 0.0864 16 C12 -0.3727 -5.0069 0.9683 C.3 1 <0> 0.0841 17 C13 1.6302 -7.8550 0.4754 C.2 1 <0> 0.5586 18 O3 2.2537 -8.3786 -0.4236 O.2 1 <0> -0.5032 19 C14 1.0192 -8.7022 1.5616 C.3 1 <0> -0.0648 20 H1 0.0264 -8.3350 1.8217 H 1 <0> 0.1746 21 C15 1.9169 -8.7337 2.7858 C.2 1 <0> -0.1421 22 C16 2.2378 -10.0354 2.9171 C.2 1 <0> 0.0206 23 N3 1.6502 -10.7700 1.9365 N.2 1 <0> -0.1467 24 N4 0.9595 -10.1140 1.1481 N.2 1 <0> -0.1107 25 C17 3.1102 -10.5888 3.9820 C.ar 1 <0> -0.0192 26 C18 3.6594 -9.7444 4.9451 C.ar 1 <0> -0.0944 27 C19 4.4697 -10.2642 5.9337 C.ar 1 <0> -0.0902 28 C20 4.7375 -11.6217 5.9698 C.ar 1 <0> -0.0803 29 C21 4.1946 -12.4647 5.0155 C.ar 1 <0> -0.0899 30 C22 3.3786 -11.9556 4.0259 C.ar 1 <0> -0.0782 31 Br1 5.8494 -12.3271 7.3270 Br 1 <0> -0.0422 32 H2 1.2656 1.1628 2.1673 H 1 <0> 0.0599 33 H3 1.9604 -0.0547 3.2642 H 1 <0> 0.0582 34 H4 2.8785 0.4857 1.8382 H 1 <0> 0.1044 35 H5 -0.1139 0.2210 3.4232 H 1 <0> 0.1364 36 H6 -2.3753 -0.4955 4.0619 H 1 <0> 0.1320 37 H7 -3.5109 -2.2851 2.8135 H 1 <0> 0.1331 38 H8 -2.3936 -3.3717 0.9152 H 1 <0> 0.1354 39 H9 0.2969 -5.4481 -1.7544 H 1 <0> 0.0778 40 H10 1.4100 -4.0565 -1.8129 H 1 <0> 0.1104 41 H11 2.5179 -6.3111 -1.3171 H 1 <0> 0.1102 42 H12 2.8392 -5.0318 -0.1175 H 1 <0> 0.0797 43 H13 0.2868 -6.6277 2.2285 H 1 <0> 0.0969 44 H14 1.3999 -5.2361 2.1699 H 1 <0> 0.0846 45 H15 -0.8129 -4.3722 1.7373 H 1 <0> 0.1089 46 H16 -1.1395 -5.6522 0.5398 H 1 <0> 0.0807 47 H17 2.2262 -7.9057 3.4063 H 1 <0> 0.1811 48 H18 3.4513 -8.6850 4.9176 H 1 <0> 0.1336 49 H19 4.8961 -9.6106 6.6803 H 1 <0> 0.1395 50 H20 4.4065 -13.5232 5.0480 H 1 <0> 0.1406 51 H21 2.9522 -12.6147 3.2842 H 1 <0> 0.1459 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 35 1 10 5 6 ar 11 5 36 1 12 6 7 ar 13 6 37 1 14 7 8 ar 15 7 38 1 16 8 9 1 17 9 10 2 18 9 11 am 19 11 16 1 20 11 12 1 21 12 13 1 22 12 39 1 23 12 40 1 24 13 14 1 25 13 41 1 26 13 42 1 27 14 15 1 28 14 17 am 29 15 16 1 30 15 43 1 31 15 44 1 32 16 45 1 33 16 46 1 34 17 18 2 35 17 19 1 36 19 20 1 37 19 24 1 38 19 21 1 39 21 22 2 40 21 47 1 41 22 23 1 42 22 25 1 43 23 24 2 44 25 30 ar 45 25 26 ar 46 26 27 ar 47 26 48 1 48 27 28 ar 49 27 49 1 50 28 29 ar 51 28 31 1 52 29 30 ar 53 29 50 1 54 30 51 1 @MOLECULE ZINC10109544 61 64 0 0 0 SMALL USER_CHARGES (4-azepan-1-ylcarbonyl-1-piperidyl)-(1-methylsulfonylindolin-5-yl)-methanone @ATOM 1 C1 3.9546 3.4909 1.5795 C.3 1 <0> -0.6682 2 S1 3.2098 4.0136 0.0102 S.o2 1 <0> 2.6093 3 O1 4.2252 4.3158 -0.9368 O.2 1 <0> -0.9380 4 O2 2.1496 4.9283 0.2523 O.2 1 <0> -0.9371 5 N1 2.4695 2.6561 -0.5826 N.pl3 1 <0> -0.9370 6 C2 3.1051 1.6715 -1.4617 C.3 1 <0> 0.1113 7 C3 2.0229 0.6129 -1.7306 C.3 1 <0> -0.0826 8 C4 0.8186 1.0991 -0.9554 C.ar 1 <0> -0.1370 9 C5 1.1559 2.2871 -0.3177 C.ar 1 <0> 0.1854 10 C6 0.1974 2.9369 0.4689 C.ar 1 <0> -0.1615 11 C7 -1.0623 2.4081 0.6106 C.ar 1 <0> -0.0585 12 C8 -1.3990 1.2164 -0.0376 C.ar 1 <0> -0.1578 13 C9 -0.4416 0.5629 -0.8189 C.ar 1 <0> -0.0167 14 C10 -2.7531 0.6492 0.1066 C.2 1 <0> 0.5675 15 O3 -2.9055 -0.5563 0.1535 O.2 1 <0> -0.5328 16 N2 -3.8213 1.4671 0.1865 N.am 1 <0> -0.6084 17 C11 -3.6665 2.9188 0.0217 C.3 1 <0> 0.0929 18 C12 -4.6370 3.3928 -1.0708 C.3 1 <0> -0.1369 19 C13 -6.0569 2.9492 -0.7112 C.3 1 <0> -0.1079 20 C14 -6.1147 1.4213 -0.6458 C.3 1 <0> -0.1134 21 C15 -5.1618 0.9245 0.4460 C.3 1 <0> 0.1120 22 C16 -7.0184 3.4436 -1.7610 C.2 1 <0> 0.5146 23 O4 -7.6032 2.6513 -2.4689 O.2 1 <0> -0.5329 24 N3 -7.2283 4.7661 -1.9133 N.am 1 <0> -0.6039 25 C17 -8.0774 5.2131 -2.9947 C.3 1 <0> 0.1148 26 C18 -7.2335 5.4379 -4.2669 C.3 1 <0> -0.1339 27 C19 -6.3868 6.6309 -4.1132 C.3 1 <0> -0.1197 28 C20 -5.3599 6.5322 -2.9892 C.3 1 <0> -0.1189 29 C21 -6.0042 6.9368 -1.6862 C.3 1 <0> -0.1338 30 C22 -6.5771 5.6988 -0.9727 C.3 1 <0> 0.0931 31 H1 4.6702 2.6902 1.3931 H 1 <0> 0.1317 32 H2 4.4669 4.3366 2.0381 H 1 <0> 0.1368 33 H3 3.1741 3.1317 2.2503 H 1 <0> 0.1324 34 H4 3.4141 2.1418 -2.3952 H 1 <0> 0.0940 35 H5 3.9633 1.2192 -0.9647 H 1 <0> 0.0862 36 H6 2.3441 -0.3617 -1.3630 H 1 <0> 0.0955 37 H7 1.7955 0.5630 -2.7955 H 1 <0> 0.0955 38 H8 0.4504 3.8605 0.9683 H 1 <0> 0.1510 39 H9 -1.7951 2.9163 1.2198 H 1 <0> 0.1422 40 H10 -0.6923 -0.3608 -1.3192 H 1 <0> 0.1366 41 H11 -3.8973 3.4199 0.9618 H 1 <0> 0.0770 42 H12 -2.6422 3.1459 -0.2739 H 1 <0> 0.1060 43 H13 -4.3514 2.9573 -2.0284 H 1 <0> 0.0769 44 H14 -4.6020 4.4800 -1.1401 H 1 <0> 0.0922 45 H15 -6.3326 3.3648 0.2580 H 1 <0> 0.0981 46 H16 -5.8152 1.0044 -1.6074 H 1 <0> 0.0771 47 H17 -7.1314 1.1049 -0.4129 H 1 <0> 0.0838 48 H18 -5.1244 -0.1648 0.4304 H 1 <0> 0.0995 49 H19 -5.5121 1.2663 1.4199 H 1 <0> 0.0714 50 H20 -8.8359 4.4568 -3.1970 H 1 <0> 0.0840 51 H21 -8.5631 6.1472 -2.7126 H 1 <0> 0.0747 52 H22 -7.8961 5.5735 -5.1217 H 1 <0> 0.0733 53 H23 -6.6014 4.5666 -4.4382 H 1 <0> 0.0637 54 H24 -7.0301 7.4893 -3.9198 H 1 <0> 0.0597 55 H25 -5.8581 6.8005 -5.0511 H 1 <0> 0.0579 56 H26 -4.5224 7.1965 -3.2024 H 1 <0> 0.0655 57 H27 -5.0002 5.5061 -2.9138 H 1 <0> 0.0653 58 H28 -6.8094 7.6441 -1.8854 H 1 <0> 0.0693 59 H29 -5.2596 7.4105 -1.0465 H 1 <0> 0.0789 60 H30 -7.3088 6.0237 -0.2329 H 1 <0> 0.0663 61 H31 -5.7671 5.1783 -0.4619 H 1 <0> 0.0935 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 2 6 2 4 2 7 2 5 1 8 5 9 1 9 5 6 1 10 6 7 1 11 6 34 1 12 6 35 1 13 7 8 1 14 7 36 1 15 7 37 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 10 11 ar 20 10 38 1 21 11 12 ar 22 11 39 1 23 12 13 ar 24 12 14 1 25 13 40 1 26 14 15 2 27 14 16 am 28 16 21 1 29 16 17 1 30 17 18 1 31 17 41 1 32 17 42 1 33 18 19 1 34 18 43 1 35 18 44 1 36 19 20 1 37 19 22 1 38 19 45 1 39 20 21 1 40 20 46 1 41 20 47 1 42 21 48 1 43 21 49 1 44 22 23 2 45 22 24 am 46 24 30 1 47 24 25 1 48 25 26 1 49 25 50 1 50 25 51 1 51 26 27 1 52 26 52 1 53 26 53 1 54 27 28 1 55 27 54 1 56 27 55 1 57 28 29 1 58 28 56 1 59 28 57 1 60 29 30 1 61 29 58 1 62 29 59 1 63 30 60 1 64 30 61 1 @MOLECULE ZINC10109560 44 46 0 0 0 SMALL USER_CHARGES 2-(4-azetidin-1-ylcarbonylphenoxy)-N-[3-(trifluoromethyl)phenyl]-acetamide @ATOM 1 C1 2.5133 3.5135 -0.5027 C.ar 1 <0> -0.0987 2 C2 3.5554 3.1985 0.3503 C.ar 1 <0> -0.0806 3 C3 3.4207 2.1654 1.2592 C.ar 1 <0> -0.1643 4 C4 2.2441 1.4441 1.3177 C.ar 1 <0> -0.0945 5 C5 1.1959 1.7578 0.4628 C.ar 1 <0> 0.1430 6 C6 1.3364 2.7928 -0.4528 C.ar 1 <0> -0.0874 7 N1 0.0027 1.0291 0.5196 N.am 1 <0> -0.6696 8 C7 -1.1752 1.6470 0.3027 C.2 1 <0> 0.5176 9 O1 -1.1968 2.8183 -0.0116 O.2 1 <0> -0.4890 10 C8 -2.4656 0.8827 0.4509 C.3 1 <0> 0.0416 11 O2 -3.5671 1.7489 0.1710 O.3 1 <0> -0.2843 12 C9 -4.8106 1.2128 0.2601 C.ar 1 <0> 0.1554 13 C10 -4.9657 -0.1247 0.6053 C.ar 1 <0> -0.2202 14 C11 -6.2259 -0.6712 0.7015 C.ar 1 <0> -0.0530 15 C12 -7.3493 0.1181 0.4417 C.ar 1 <0> -0.1690 16 C13 -7.1890 1.4608 0.0898 C.ar 1 <0> -0.0166 17 C14 -5.9256 2.0011 0.0005 C.ar 1 <0> -0.1522 18 C15 -8.7019 -0.4650 0.5391 C.2 1 <0> 0.5903 19 O3 -9.6805 0.2498 0.4410 O.2 1 <0> -0.5349 20 N2 -8.8520 -1.7897 0.7368 N.am 1 <0> -0.6481 21 C16 -7.9619 -2.9587 0.7987 C.3 1 <0> 0.0903 22 C17 -9.1430 -3.8181 0.3354 C.3 1 <0> -0.1557 23 C18 -9.9788 -2.7031 0.9791 C.3 1 <0> 0.1039 24 C19 4.5588 1.8256 2.1867 C.3 1 <0> 0.5102 25 F1 5.3857 0.8736 1.5809 F 1 <0> -0.1747 26 F2 5.2993 2.9809 2.4589 F 1 <0> -0.1740 27 F3 4.0479 1.3069 3.3813 F 1 <0> -0.1765 28 H1 2.6216 4.3210 -1.2115 H 1 <0> 0.1423 29 H2 4.4766 3.7605 0.3060 H 1 <0> 0.1401 30 H3 2.1394 0.6372 2.0279 H 1 <0> 0.1409 31 H4 0.5247 3.0361 -1.1223 H 1 <0> 0.1486 32 H5 0.0237 0.0784 0.7110 H 1 <0> 0.4163 33 H6 -2.4746 0.0461 -0.2477 H 1 <0> 0.1022 34 H7 -2.5496 0.5058 1.4702 H 1 <0> 0.1026 35 H8 -4.0967 -0.7351 0.8019 H 1 <0> 0.1350 36 H9 -6.3458 -1.7094 0.9741 H 1 <0> 0.1399 37 H10 -8.0548 2.0740 -0.1121 H 1 <0> 0.1462 38 H11 -5.8008 3.0389 -0.2714 H 1 <0> 0.1432 39 H12 -7.1452 -2.9211 0.0777 H 1 <0> 0.0840 40 H13 -7.6235 -3.1937 1.8078 H 1 <0> 0.0904 41 H14 -9.2212 -4.7821 0.8379 H 1 <0> 0.0944 42 H15 -9.2452 -3.8847 -0.7478 H 1 <0> 0.0965 43 H16 -10.1832 -2.8694 2.0368 H 1 <0> 0.0876 44 H17 -10.8738 -2.4486 0.4113 H 1 <0> 0.0809 @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 24 1 8 4 5 ar 9 4 30 1 10 5 6 ar 11 5 7 1 12 6 31 1 13 7 8 am 14 7 32 1 15 8 9 2 16 8 10 1 17 10 11 1 18 10 33 1 19 10 34 1 20 11 12 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 35 1 25 14 15 ar 26 14 36 1 27 15 16 ar 28 15 18 1 29 16 17 ar 30 16 37 1 31 17 38 1 32 18 19 2 33 18 20 am 34 20 23 1 35 20 21 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 43 1 43 23 44 1 44 24 25 1 45 24 26 1 46 24 27 1 @MOLECULE ZINC10109526 60 64 0 0 0 SMALL USER_CHARGES 5-[2-(4-indan-5-ylsulfonylpiperazin-1-yl)carbonylethyl]-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one @ATOM 1 C1 -5.2487 -4.3522 7.5100 C.ar 1 <0> -0.1078 2 C2 -4.9671 -5.3595 8.4145 C.ar 1 <0> -0.1086 3 C3 -3.9304 -5.2161 9.3132 C.ar 1 <0> -0.1054 4 C4 -3.1788 -4.0540 9.3217 C.ar 1 <0> 0.0768 5 C5 -3.4645 -3.0360 8.4153 C.ar 1 <0> 0.0949 6 C6 -4.4996 -3.1898 7.5079 C.ar 1 <0> -0.1251 7 N1 -2.6934 -1.8650 8.4310 N.am 1 <0> -0.5507 8 C7 -1.5183 -1.8639 9.0973 C.2 1 <0> 0.4869 9 O1 -0.8512 -0.8525 9.1536 O.2 1 <0> -0.5027 10 C8 -1.0392 -3.1250 9.7702 C.3 1 <0> 0.0518 11 O2 -2.1632 -3.8913 10.2111 O.3 1 <0> -0.3014 12 C9 -3.1580 -0.6594 7.7405 C.3 1 <0> 0.1252 13 C10 -2.6394 -0.6643 6.3011 C.3 1 <0> -0.1601 14 C11 -3.1172 0.5760 5.5908 C.2 1 <0> 0.5245 15 O3 -3.8048 1.3842 6.1780 O.2 1 <0> -0.5320 16 N2 -2.7804 0.7870 4.3029 N.am 1 <0> -0.6095 17 C12 -3.2392 1.9919 3.5976 C.3 1 <0> 0.0962 18 C13 -3.9804 1.5627 2.3253 C.3 1 <0> 0.1060 19 N3 -3.1474 0.5922 1.6014 N.pl3 1 <0> -0.9976 20 C14 -2.6933 -0.6155 2.3050 C.3 1 <0> 0.1048 21 C15 -1.9474 -0.1835 3.5790 C.3 1 <0> 0.0892 22 S1 -2.7336 0.8515 0.0190 S.o2 1 <0> 2.6910 23 O4 -3.7213 1.7179 -0.5224 O.2 1 <0> -0.9498 24 O5 -2.4493 -0.4234 -0.5406 O.2 1 <0> -0.9505 25 C16 -1.2188 1.7514 0.0173 C.ar 1 <0> -0.6780 26 C17 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0212 27 C18 1.1735 1.7832 0.0004 C.ar 1 <0> -0.1268 28 C19 1.1592 3.1681 0.0081 C.ar 1 <0> -0.0387 29 C20 -0.0467 3.8435 0.0233 C.ar 1 <0> -0.1162 30 C21 -1.2351 3.1323 0.0312 C.ar 1 <0> -0.0076 31 C22 0.2030 5.3364 0.0291 C.3 1 <0> -0.0852 32 C23 1.6690 5.5025 -0.4244 C.3 1 <0> -0.1217 33 C24 2.3017 4.1609 0.0025 C.3 1 <0> -0.0929 34 H1 -6.0558 -4.4738 6.8028 H 1 <0> 0.1333 35 H2 -5.5555 -6.2651 8.4114 H 1 <0> 0.1356 36 H3 -3.7142 -6.0054 10.0179 H 1 <0> 0.1402 37 H4 -4.7208 -2.4043 6.8005 H 1 <0> 0.1320 38 H5 -0.4537 -3.7133 9.0637 H 1 <0> 0.1008 39 H6 -0.4187 -2.8654 10.6280 H 1 <0> 0.1470 40 H7 -2.7832 0.2233 8.2587 H 1 <0> 0.1036 41 H8 -4.2478 -0.6415 7.7340 H 1 <0> 0.0975 42 H9 -3.0142 -1.5469 5.7829 H 1 <0> 0.1009 43 H10 -1.5495 -0.6821 6.3076 H 1 <0> 0.1012 44 H11 -2.3810 2.6086 3.3306 H 1 <0> 0.0743 45 H12 -3.9126 2.5603 4.2391 H 1 <0> 0.1089 46 H13 -4.1592 2.4336 1.6947 H 1 <0> 0.1054 47 H14 -4.9318 1.1019 2.5910 H 1 <0> 0.0846 48 H15 -3.5539 -1.2287 2.5719 H 1 <0> 0.0851 49 H16 -2.0219 -1.1834 1.6610 H 1 <0> 0.1066 50 H17 -0.9972 0.2783 3.3106 H 1 <0> 0.0794 51 H18 -1.7661 -1.0531 4.2107 H 1 <0> 0.0989 52 H19 0.0021 -0.0041 0.0020 H 1 <0> 0.1411 53 H20 2.1153 1.2547 -0.0111 H 1 <0> 0.1319 54 H21 -2.1777 3.6594 0.0427 H 1 <0> 0.1372 55 H22 -0.4680 5.8348 -0.6704 H 1 <0> 0.0810 56 H23 0.0700 5.7382 1.0336 H 1 <0> 0.0848 57 H24 1.7280 5.6323 -1.5050 H 1 <0> 0.0761 58 H25 2.1427 6.3364 0.0936 H 1 <0> 0.0822 59 H26 2.7332 4.2466 0.9997 H 1 <0> 0.0891 60 H27 3.0636 3.8568 -0.7153 H 1 <0> 0.0832 @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 36 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 37 1 13 7 8 am 14 7 12 1 15 8 9 2 16 8 10 1 17 10 11 1 18 10 38 1 19 10 39 1 20 12 13 1 21 12 40 1 22 12 41 1 23 13 14 1 24 13 42 1 25 13 43 1 26 14 15 2 27 14 16 am 28 16 21 1 29 16 17 1 30 17 18 1 31 17 44 1 32 17 45 1 33 18 19 1 34 18 46 1 35 18 47 1 36 19 20 1 37 19 22 1 38 20 21 1 39 20 48 1 40 20 49 1 41 21 50 1 42 21 51 1 43 22 23 2 44 22 24 2 45 22 25 1 46 25 30 ar 47 25 26 ar 48 26 27 ar 49 26 52 1 50 27 28 ar 51 27 53 1 52 28 33 1 53 28 29 ar 54 29 30 ar 55 29 31 1 56 30 54 1 57 31 32 1 58 31 55 1 59 31 56 1 60 32 33 1 61 32 57 1 62 32 58 1 63 33 59 1 64 33 60 1 @MOLECULE ZINC12589107 49 50 0 0 0 SMALL USER_CHARGES methyl 5-bromo-2-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]benzoate @ATOM 1 C1 3.0238 -3.4428 11.8583 C.3 1 <0> -0.1747 2 C2 2.6909 -2.7250 10.5488 C.3 1 <0> 0.1120 3 N1 3.9279 -2.2499 9.9240 N.pl3 1 <0> -0.9945 4 C3 4.4991 -0.9598 10.3184 C.3 1 <0> 0.1069 5 C4 3.8357 0.1592 9.5131 C.3 1 <0> -0.1815 6 S1 4.6805 -3.1713 8.7721 S.o2 1 <0> 2.6843 7 O1 4.2934 -4.5174 9.0120 O.2 1 <0> -0.9361 8 O2 6.0412 -2.7623 8.7501 O.2 1 <0> -0.9340 9 C5 3.9937 -2.7200 7.2135 C.ar 1 <0> -0.6783 10 C6 2.8229 -1.9929 7.1619 C.ar 1 <0> 0.0419 11 C7 2.2800 -1.6361 5.9262 C.ar 1 <0> -0.1519 12 C8 2.9239 -2.0232 4.7489 C.ar 1 <0> -0.0175 13 C9 4.0973 -2.7442 4.8134 C.ar 1 <0> -0.1262 14 C10 4.6309 -3.0957 6.0426 C.ar 1 <0> 0.0796 15 Cl1 6.1046 -4.0103 6.1156 Cl 1 <0> -0.0258 16 C11 1.0261 -0.8572 5.8641 C.2 1 <0> 0.5679 17 O3 0.4650 -0.5258 6.8902 O.2 1 <0> -0.5050 18 N2 0.5043 -0.5142 4.6697 N.am 1 <0> -0.6580 19 C12 -0.6223 0.3010 4.6106 C.ar 1 <0> 0.2289 20 C13 -1.6263 0.1736 5.5617 C.ar 1 <0> -0.1271 21 C14 -2.7453 0.9788 5.4983 C.ar 1 <0> -0.0304 22 C15 -2.8742 1.9234 4.4914 C.ar 1 <0> -0.1214 23 C16 -1.8851 2.0684 3.5423 C.ar 1 <0> -0.0113 24 C17 -0.7464 1.2598 3.5934 C.ar 1 <0> -0.1557 25 C18 0.3148 1.4089 2.5818 C.2 1 <0> 0.5200 26 O4 1.3373 0.7588 2.6735 O.2 1 <0> -0.5123 27 O5 0.1513 2.2663 1.5551 O.3 1 <0> -0.3484 28 C19 1.2377 2.3616 0.5964 C.3 1 <0> 0.0361 29 Br1 -4.4142 3.0186 4.4203 Br 1 <0> -0.0317 30 H1 3.6758 -4.2915 11.6518 H 1 <0> 0.0647 31 H2 3.5295 -2.7519 12.5329 H 1 <0> 0.0622 32 H3 2.1034 -3.7962 12.3231 H 1 <0> 0.0722 33 H4 2.0389 -1.8762 10.7553 H 1 <0> 0.0875 34 H5 2.1852 -3.4158 9.8742 H 1 <0> 0.0825 35 H6 4.3245 -0.7949 11.3816 H 1 <0> 0.0915 36 H7 5.5713 -0.9621 10.1223 H 1 <0> 0.0970 37 H8 4.0103 -0.0057 8.4498 H 1 <0> 0.0529 38 H9 2.7635 0.1614 9.7091 H 1 <0> 0.0661 39 H10 4.2608 1.1191 9.8065 H 1 <0> 0.0750 40 H11 2.3269 -1.7005 8.0756 H 1 <0> 0.1596 41 H12 2.5063 -1.7539 3.7900 H 1 <0> 0.1491 42 H13 4.5989 -3.0397 3.9038 H 1 <0> 0.1569 43 H14 0.9140 -0.8354 3.8512 H 1 <0> 0.4234 44 H15 -1.5335 -0.5597 6.3490 H 1 <0> 0.1597 45 H16 -3.5253 0.8727 6.2377 H 1 <0> 0.1479 46 H17 -1.9901 2.8056 2.7600 H 1 <0> 0.1546 47 H18 1.4058 1.3863 0.1397 H 1 <0> 0.0672 48 H19 2.1450 2.6852 1.1065 H 1 <0> 0.0670 49 H20 0.9778 3.0848 -0.1765 H 1 <0> 0.1075 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 6 1 10 4 5 1 11 4 35 1 12 4 36 1 13 5 37 1 14 5 38 1 15 5 39 1 16 6 7 2 17 6 8 2 18 6 9 1 19 9 14 ar 20 9 10 ar 21 10 11 ar 22 10 40 1 23 11 12 ar 24 11 16 1 25 12 13 ar 26 12 41 1 27 13 14 ar 28 13 42 1 29 14 15 1 30 16 17 2 31 16 18 am 32 18 19 1 33 18 43 1 34 19 24 ar 35 19 20 ar 36 20 21 ar 37 20 44 1 38 21 22 ar 39 21 45 1 40 22 23 ar 41 22 29 1 42 23 24 ar 43 23 46 1 44 24 25 1 45 25 26 2 46 25 27 1 47 27 28 1 48 28 47 1 49 28 48 1 50 28 49 1 @MOLECULE ZINC10109565 57 60 0 0 0 SMALL USER_CHARGES methyl 3-[3-(3,4-dimethoxyphenyl)-1-phenyl-pyrazol-4-yl]carbonylaminobenzoate @ATOM 1 C1 -2.8168 -4.8665 -1.9109 C.3 1 <0> 0.0244 2 O1 -3.7519 -4.1220 -1.1278 O.3 1 <0> -0.3046 3 C2 -3.4797 -2.8049 -0.9287 C.ar 1 <0> 0.1219 4 C3 -2.3360 -2.2438 -1.4767 C.ar 1 <0> -0.1811 5 C4 -2.0563 -0.9074 -1.2774 C.ar 1 <0> -0.0423 6 C5 -2.9240 -0.1180 -0.5239 C.ar 1 <0> -0.0406 7 C6 -4.0714 -0.6824 0.0318 C.ar 1 <0> -0.1348 8 C7 -4.3501 -2.0213 -0.1752 C.ar 1 <0> 0.0864 9 O2 -5.4709 -2.5737 0.3617 O.3 1 <0> -0.3053 10 C8 -6.3185 -1.7111 1.1230 C.3 1 <0> 0.0259 11 C9 -2.6240 1.3176 -0.3089 C.2 1 <0> 0.1966 12 C10 -1.2952 1.9158 -0.1439 C.2 1 <0> -0.2756 13 C11 -1.4969 3.2692 0.0346 C.2 1 <0> 0.1078 14 N1 -2.8200 3.4999 -0.0229 N.pl3 1 <0> -0.3032 15 N2 -3.4984 2.2955 -0.2301 N.2 1 <0> -0.2760 16 C12 -3.4270 4.7553 0.1114 C.ar 1 <0> 0.1455 17 C13 -2.6483 5.8858 0.3210 C.ar 1 <0> -0.1381 18 C14 -3.2493 7.1227 0.4482 C.ar 1 <0> -0.0919 19 C15 -4.6259 7.2346 0.3780 C.ar 1 <0> -0.1217 20 C16 -5.4044 6.1101 0.1741 C.ar 1 <0> -0.0943 21 C17 -4.8090 4.8711 0.0409 C.ar 1 <0> -0.1119 22 C18 -0.0026 1.2110 -0.1592 C.2 1 <0> 0.5946 23 O3 0.0313 0.0061 -0.3218 O.2 1 <0> -0.5006 24 N3 1.1435 1.9018 0.0014 N.am 1 <0> -0.6720 25 C19 2.3630 1.2223 0.0917 C.ar 1 <0> 0.1403 26 C20 3.5200 1.8000 -0.4183 C.ar 1 <0> -0.1098 27 C21 4.7274 1.1330 -0.3316 C.ar 1 <0> -0.1108 28 C22 4.7928 -0.1113 0.2617 C.ar 1 <0> -0.0772 29 C23 3.6365 -0.7005 0.7771 C.ar 1 <0> -0.1061 30 C24 2.4186 -0.0244 0.6946 C.ar 1 <0> -0.0570 31 C25 3.7034 -2.0325 1.4128 C.2 1 <0> 0.5066 32 O4 2.6963 -2.5431 1.8604 O.2 1 <0> -0.4962 33 O5 4.8814 -2.6807 1.4961 O.3 1 <0> -0.3552 34 C26 4.8723 -3.9853 2.1335 C.3 1 <0> 0.0364 35 H1 -2.7462 -4.4283 -2.9064 H 1 <0> 0.0562 36 H2 -1.8382 -4.8389 -1.4316 H 1 <0> 0.0574 37 H3 -3.1526 -5.9004 -1.9920 H 1 <0> 0.1013 38 H4 -1.6627 -2.8541 -2.0603 H 1 <0> 0.1394 39 H5 -1.1647 -0.4729 -1.7049 H 1 <0> 0.1477 40 H6 -4.7432 -0.0745 0.6197 H 1 <0> 0.1378 41 H7 -7.1739 -2.2764 1.4930 H 1 <0> 0.1011 42 H8 -5.7599 -1.3043 1.9659 H 1 <0> 0.0534 43 H9 -6.6682 -0.8949 0.4910 H 1 <0> 0.0547 44 H10 -0.7281 4.0116 0.1900 H 1 <0> 0.1888 45 H11 -1.5734 5.7984 0.3803 H 1 <0> 0.1307 46 H12 -2.6440 8.0029 0.6072 H 1 <0> 0.1362 47 H13 -5.0938 8.2024 0.4822 H 1 <0> 0.1320 48 H14 -6.4792 6.2008 0.1194 H 1 <0> 0.1353 49 H15 -5.4176 3.9932 -0.1184 H 1 <0> 0.1401 50 H16 1.1228 2.8702 0.0543 H 1 <0> 0.4092 51 H17 3.4753 2.7737 -0.8834 H 1 <0> 0.1338 52 H18 5.6229 1.5872 -0.7293 H 1 <0> 0.1380 53 H19 5.7383 -0.6292 0.3277 H 1 <0> 0.1407 54 H20 1.5216 -0.4729 1.0956 H 1 <0> 0.1523 55 H21 4.5196 -3.8856 3.1600 H 1 <0> 0.0646 56 H22 4.2086 -4.6533 1.5845 H 1 <0> 0.0649 57 H23 5.8819 -4.3963 2.1344 H 1 <0> 0.1045 @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 11 1 14 7 8 ar 15 7 40 1 16 8 9 1 17 9 10 1 18 10 41 1 19 10 42 1 20 10 43 1 21 11 15 2 22 11 12 1 23 12 13 2 24 12 22 1 25 13 14 1 26 13 44 1 27 14 15 1 28 14 16 1 29 16 21 ar 30 16 17 ar 31 17 18 ar 32 17 45 1 33 18 19 ar 34 18 46 1 35 19 20 ar 36 19 47 1 37 20 21 ar 38 20 48 1 39 21 49 1 40 22 23 2 41 22 24 am 42 24 25 1 43 24 50 1 44 25 30 ar 45 25 26 ar 46 26 27 ar 47 26 51 1 48 27 28 ar 49 27 52 1 50 28 29 ar 51 28 53 1 52 29 30 ar 53 29 31 1 54 30 54 1 55 31 32 2 56 31 33 1 57 33 34 1 58 34 55 1 59 34 56 1 60 34 57 1 @MOLECULE ZINC09379003 60 63 0 0 0 SMALL USER_CHARGES 1-[2-[[5-(4-ethylphenyl)amino-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-N-phenyl-piperidine-4-carboxamide @ATOM 1 C1 1.3748 15.3982 1.5092 C.3 1 <0> -0.1477 2 C2 2.2712 14.4470 0.7138 C.3 1 <0> -0.0847 3 C3 2.6772 13.2895 1.5893 C.ar 1 <0> -0.0976 4 C4 1.8963 12.1489 1.6309 C.ar 1 <0> -0.0884 5 C5 2.2653 11.0863 2.4321 C.ar 1 <0> -0.1292 6 C6 3.4226 11.1642 3.1969 C.ar 1 <0> 0.1501 7 C7 4.2020 12.3137 3.1567 C.ar 1 <0> -0.1439 8 C8 3.8300 13.3702 2.3489 C.ar 1 <0> -0.0912 9 N1 3.7987 10.0913 4.0089 N.pl3 1 <0> -0.6043 10 C9 3.3693 8.8045 3.7038 C.2 1 <0> 0.3351 11 N2 2.7009 8.3742 2.6516 N.2 1 <0> -0.3527 12 N3 2.3732 7.0422 2.5463 N.2 1 <0> -0.2802 13 C10 2.7293 6.2015 3.4989 C.2 1 <0> 0.0282 14 S1 3.5701 7.2936 4.6352 S.3 1 <0> 0.0206 15 S2 2.4448 4.4670 3.6212 S.3 1 <0> 0.1290 16 C11 1.5276 4.0650 2.1086 C.3 1 <0> -0.1599 17 C12 1.2163 2.5907 2.0867 C.2 1 <0> 0.5408 18 O1 1.5776 1.8810 3.0014 O.2 1 <0> -0.5204 19 N4 0.5364 2.0608 1.0506 N.am 1 <0> -0.6064 20 C13 0.0926 2.9076 -0.0650 C.3 1 <0> 0.1020 21 C14 -1.4130 2.7092 -0.2660 C.3 1 <0> -0.1170 22 C15 -1.7067 1.2189 -0.4527 C.3 1 <0> -0.1061 23 C16 -1.2817 0.4524 0.8020 C.3 1 <0> -0.1284 24 C17 0.2254 0.6253 1.0151 C.3 1 <0> 0.1146 25 C18 -3.1828 1.0232 -0.6846 C.2 1 <0> 0.5179 26 O2 -3.9266 1.9811 -0.6992 O.2 1 <0> -0.5128 27 N5 -3.6764 -0.2163 -0.8758 N.am 1 <0> -0.6734 28 C19 -5.0267 -0.3893 -1.1993 C.ar 1 <0> 0.1435 29 C20 -5.7004 -1.5312 -0.7860 C.ar 1 <0> -0.1477 30 C21 -7.0344 -1.6970 -1.1032 C.ar 1 <0> -0.0998 31 C22 -7.6965 -0.7323 -1.8401 C.ar 1 <0> -0.1353 32 C23 -7.0272 0.4037 -2.2572 C.ar 1 <0> -0.1000 33 C24 -5.6945 0.5777 -1.9392 C.ar 1 <0> -0.1236 34 H1 1.0812 16.2354 0.8759 H 1 <0> 0.0584 35 H2 0.4845 14.8649 1.8424 H 1 <0> 0.0557 36 H3 1.9201 15.7719 2.3758 H 1 <0> 0.0555 37 H4 3.1616 14.9802 0.3806 H 1 <0> 0.0720 38 H5 1.7259 14.0733 -0.1528 H 1 <0> 0.0723 39 H6 0.9970 12.0889 1.0359 H 1 <0> 0.1268 40 H7 1.6552 10.1957 2.4638 H 1 <0> 0.1424 41 H8 5.0998 12.3792 3.7534 H 1 <0> 0.1276 42 H9 4.4379 14.2622 2.3136 H 1 <0> 0.1283 43 H10 4.3594 10.2441 4.7855 H 1 <0> 0.4306 44 H11 2.1317 4.3218 1.2384 H 1 <0> 0.1293 45 H12 0.5977 4.6331 2.0857 H 1 <0> 0.1294 46 H13 0.6232 2.6228 -0.9735 H 1 <0> 0.0804 47 H14 0.2957 3.9532 0.1666 H 1 <0> 0.0943 48 H15 -1.7374 3.2575 -1.1505 H 1 <0> 0.0903 49 H16 -1.9486 3.0788 0.6084 H 1 <0> 0.0796 50 H17 -1.1514 0.8443 -1.3126 H 1 <0> 0.1069 51 H18 -1.8185 0.8433 1.6663 H 1 <0> 0.0782 52 H19 -1.5131 -0.6055 0.6778 H 1 <0> 0.0834 53 H20 0.5161 0.1649 1.9593 H 1 <0> 0.1026 54 H21 0.7669 0.1543 0.1946 H 1 <0> 0.0771 55 H22 -3.0956 -0.9883 -0.7892 H 1 <0> 0.4109 56 H23 -5.1828 -2.2870 -0.2139 H 1 <0> 0.1250 57 H24 -7.5598 -2.5831 -0.7789 H 1 <0> 0.1268 58 H25 -8.7384 -0.8664 -2.0907 H 1 <0> 0.1240 59 H26 -7.5471 1.1554 -2.8326 H 1 <0> 0.1261 60 H27 -5.1722 1.4647 -2.2659 H 1 <0> 0.1351 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 37 1 7 2 38 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 39 1 12 5 6 ar 13 5 40 1 14 6 7 ar 15 6 9 1 16 7 8 ar 17 7 41 1 18 8 42 1 19 9 10 1 20 9 43 1 21 10 14 1 22 10 11 2 23 11 12 1 24 12 13 2 25 13 14 1 26 13 15 1 27 15 16 1 28 16 17 1 29 16 44 1 30 16 45 1 31 17 18 2 32 17 19 am 33 19 24 1 34 19 20 1 35 20 21 1 36 20 46 1 37 20 47 1 38 21 22 1 39 21 48 1 40 21 49 1 41 22 23 1 42 22 25 1 43 22 50 1 44 23 24 1 45 23 51 1 46 23 52 1 47 24 53 1 48 24 54 1 49 25 26 2 50 25 27 am 51 27 28 1 52 27 55 1 53 28 33 ar 54 28 29 ar 55 29 30 ar 56 29 56 1 57 30 31 ar 58 30 57 1 59 31 32 ar 60 31 58 1 61 32 33 ar 62 32 59 1 63 33 60 1 @MOLECULE ZINC10109580 53 57 0 0 0 SMALL USER_CHARGES 2-[[4-cyclopropyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-furylcarbonyl)piperazin-1-yl]-ethanone @ATOM 1 C1 1.8410 14.7383 3.0793 C.2 1 <0> -0.2221 2 C2 2.8611 14.0251 2.4305 C.2 1 <0> -0.1095 3 C3 2.3776 12.7687 2.2021 C.2 1 <0> -0.0869 4 O1 1.1180 12.7124 2.6822 O.3 1 <0> -0.1616 5 C4 0.7928 13.8966 3.2168 C.2 1 <0> -0.0081 6 C5 3.0989 11.6741 1.5445 C.2 1 <0> 0.6071 7 O2 4.2770 11.8016 1.2673 O.2 1 <0> -0.5145 8 N1 2.4570 10.5269 1.2471 N.am 1 <0> -0.6078 9 C6 1.0053 10.4094 1.4439 C.3 1 <0> 0.0779 10 C7 0.7293 9.1994 2.3450 C.3 1 <0> 0.1005 11 N2 1.4686 8.0435 1.8186 N.am 1 <0> -0.6073 12 C8 2.9211 8.1591 1.6271 C.3 1 <0> 0.0884 13 C9 3.1963 9.3709 0.7207 C.3 1 <0> 0.0982 14 C10 0.8268 6.8960 1.5221 C.2 1 <0> 0.5394 15 O3 -0.3714 6.8107 1.6891 O.2 1 <0> -0.5207 16 C11 1.5981 5.7189 0.9830 C.3 1 <0> -0.1558 17 S1 0.4644 4.3395 0.6861 S.3 1 <0> 0.0986 18 C12 1.5991 3.1363 0.0782 C.2 1 <0> 0.1508 19 N3 2.8954 3.2955 -0.0786 N.2 1 <0> -0.2898 20 N4 3.4192 2.2173 -0.5420 N.2 1 <0> -0.2551 21 C13 2.4914 1.3026 -0.7043 C.2 1 <0> 0.2216 22 N5 1.2967 1.8657 -0.3173 N.pl3 1 <0> -0.4270 23 C14 -0.0237 1.2311 -0.3226 C.3 1 <0> 0.0316 24 C15 -1.1919 2.0358 -0.8959 C.3 1 <0> -0.1587 25 C16 -0.6198 0.8520 -1.6798 C.3 1 <0> -0.1593 26 C17 2.6915 -0.0712 -1.2105 C.ar 1 <0> 0.0304 27 C18 1.7241 -1.0625 -1.0039 C.ar 1 <0> -0.1595 28 C19 1.9503 -2.3301 -1.4973 C.ar 1 <0> 0.1061 29 N6 3.0628 -2.6161 -2.1469 N.ar 1 <0> -0.4757 30 C20 4.0019 -1.7135 -2.3594 C.ar 1 <0> 0.1065 31 C21 3.8564 -0.4198 -1.9051 C.ar 1 <0> -0.1308 32 H1 1.8854 15.7664 3.4070 H 1 <0> 0.1589 33 H2 3.8391 14.3977 2.1639 H 1 <0> 0.1616 34 H3 -0.1532 14.1402 3.6774 H 1 <0> 0.2120 35 H4 0.5159 10.2672 0.4804 H 1 <0> 0.0797 36 H5 0.6235 11.3134 1.9182 H 1 <0> 0.1252 37 H6 -0.3385 8.9807 2.3469 H 1 <0> 0.1104 38 H7 1.0606 9.4137 3.3611 H 1 <0> 0.0788 39 H8 3.4070 8.3029 2.5922 H 1 <0> 0.0844 40 H9 3.3011 7.2533 1.1548 H 1 <0> 0.1051 41 H10 2.8628 9.1548 -0.2943 H 1 <0> 0.0801 42 H11 4.2639 9.5908 0.7160 H 1 <0> 0.1119 43 H12 2.3548 5.4178 1.7075 H 1 <0> 0.1291 44 H13 2.0821 5.9993 0.0475 H 1 <0> 0.1289 45 H14 -0.2321 0.5723 0.5203 H 1 <0> 0.1472 46 H15 -2.1689 1.9063 -0.4301 H 1 <0> 0.1240 47 H16 -0.9780 3.0372 -1.2695 H 1 <0> 0.1131 48 H17 -0.0297 1.0751 -2.5687 H 1 <0> 0.1052 49 H18 -1.2200 -0.0565 -1.7297 H 1 <0> 0.1218 50 H19 0.8134 -0.8367 -0.4692 H 1 <0> 0.1388 51 H20 1.2084 -3.1004 -1.3466 H 1 <0> 0.1628 52 H21 4.8967 -1.9921 -2.8961 H 1 <0> 0.1658 53 H22 4.6290 0.3137 -2.0826 H 1 <0> 0.1485 @BOND 1 1 5 2 2 1 2 1 3 1 32 1 4 2 3 2 5 2 33 1 6 3 4 1 7 3 6 1 8 4 5 1 9 5 34 1 10 6 7 2 11 6 8 am 12 8 13 1 13 8 9 1 14 9 10 1 15 9 35 1 16 9 36 1 17 10 11 1 18 10 37 1 19 10 38 1 20 11 12 1 21 11 14 am 22 12 13 1 23 12 39 1 24 12 40 1 25 13 41 1 26 13 42 1 27 14 15 2 28 14 16 1 29 16 17 1 30 16 43 1 31 16 44 1 32 17 18 1 33 18 22 1 34 18 19 2 35 19 20 1 36 20 21 2 37 21 22 1 38 21 26 1 39 22 23 1 40 23 25 1 41 23 24 1 42 23 45 1 43 24 25 1 44 24 46 1 45 24 47 1 46 25 48 1 47 25 49 1 48 26 31 ar 49 26 27 ar 50 27 28 ar 51 27 50 1 52 28 29 ar 53 28 51 1 54 29 30 ar 55 30 31 ar 56 30 52 1 57 31 53 1 @MOLECULE ZINC10109584 47 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1713 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0992 3 N1 0.7106 -0.4894 1.1889 N.pl3 1 <0> -0.4537 4 C3 2.0496 -0.7419 1.3055 C.2 1 <0> 0.2235 5 N2 2.2617 -1.1557 2.5227 N.2 1 <0> -0.2821 6 N3 1.1568 -1.1819 3.1786 N.2 1 <0> -0.2949 7 C4 0.1722 -0.7778 2.4100 C.2 1 <0> 0.1325 8 S1 -1.5238 -0.6374 2.8668 S.3 1 <0> 0.0993 9 C5 -1.5566 -1.1685 4.6010 C.3 1 <0> -0.0810 10 C6 -2.9687 -1.0952 5.1222 C.2 1 <0> 0.4261 11 N4 -3.2238 -1.4451 6.4089 N.am 1 <0> -0.6274 12 H1 -2.4925 -1.7373 6.9752 H 1 <0> 0.4257 13 C7 -4.4693 -1.3947 6.9157 C.2 1 <0> 0.5618 14 O1 -4.6796 -1.7123 8.0734 O.2 1 <0> -0.5131 15 C8 -5.5465 -0.9608 6.0719 C.2 1 <0> -0.2364 16 C9 -6.9099 -0.8296 6.3803 C.2 1 <0> -0.0840 17 C10 -7.7791 -0.3969 5.4313 C.2 1 <0> -0.1185 18 S2 -6.7234 -0.1399 4.0155 S.3 1 <0> 0.1861 19 C11 -5.1819 -0.6194 4.7541 C.2 1 <0> 0.0972 20 N5 -3.9255 -0.6909 4.3294 N.2 1 <0> -0.4768 21 C12 -9.2385 -0.1904 5.5429 C.ar 1 <0> -0.0080 22 C13 -9.8921 -0.4446 6.7498 C.ar 1 <0> -0.0972 23 C14 -11.2543 -0.2493 6.8474 C.ar 1 <0> -0.1131 24 C15 -11.9725 0.1969 5.7522 C.ar 1 <0> -0.1114 25 C16 -11.3308 0.4503 4.5528 C.ar 1 <0> -0.1129 26 C17 -9.9681 0.2651 4.4436 C.ar 1 <0> -0.1066 27 C18 3.0876 -0.5733 0.2260 C.3 1 <0> -0.0934 28 C19 4.4942 -1.1042 0.5093 C.3 1 <0> -0.1464 29 C20 4.2342 0.4034 0.4948 C.3 1 <0> -0.1551 30 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0663 31 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0846 32 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0688 33 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.1010 34 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.1010 35 H7 -1.1953 -2.1943 4.6737 H 1 <0> 0.1386 36 H8 -0.9162 -0.5150 5.1934 H 1 <0> 0.1385 37 H9 -7.2666 -1.0728 7.3703 H 1 <0> 0.1463 38 H10 -9.3327 -0.7936 7.6052 H 1 <0> 0.1281 39 H11 -11.7612 -0.4456 7.7806 H 1 <0> 0.1295 40 H12 -13.0388 0.3478 5.8338 H 1 <0> 0.1270 41 H13 -11.8973 0.7981 3.7017 H 1 <0> 0.1292 42 H14 -9.4676 0.4678 3.5082 H 1 <0> 0.1241 43 H15 2.7182 -0.6465 -0.7969 H 1 <0> 0.1249 44 H16 4.6689 -1.5755 1.4765 H 1 <0> 0.1106 45 H17 5.0505 -1.5271 -0.3273 H 1 <0> 0.1064 46 H18 4.6194 0.9725 -0.3513 H 1 <0> 0.1064 47 H19 4.2378 0.9240 1.4525 H 1 <0> 0.1004 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 7 1 9 3 4 1 10 4 5 2 11 4 27 1 12 5 6 1 13 6 7 2 14 7 8 1 15 8 9 1 16 9 10 1 17 9 35 1 18 9 36 1 19 10 20 2 20 10 11 1 21 11 12 1 22 11 13 am 23 13 14 2 24 13 15 1 25 15 19 2 26 15 16 1 27 16 17 2 28 16 37 1 29 17 18 1 30 17 21 1 31 18 19 1 32 19 20 1 33 21 26 ar 34 21 22 ar 35 22 23 ar 36 22 38 1 37 23 24 ar 38 23 39 1 39 24 25 ar 40 24 40 1 41 25 26 ar 42 25 41 1 43 26 42 1 44 27 29 1 45 27 28 1 46 27 43 1 47 28 29 1 48 28 44 1 49 28 45 1 50 29 46 1 51 29 47 1 @MOLECULE ZINC10109492 57 60 0 0 0 SMALL USER_CHARGES N-benzyl-2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxo-imidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-acetamide @ATOM 1 C1 1.5895 -1.1179 0.4082 C.3 1 <0> -0.1465 2 C2 1.2850 -0.6379 1.8287 C.3 1 <0> 0.1704 3 C3 2.1428 0.5609 2.1819 C.2 1 <0> 0.5435 4 O1 3.3529 0.6035 2.2408 O.2 1 <0> -0.4522 5 N1 1.2801 1.5680 2.4225 N.am 1 <0> -0.5607 6 C4 0.0098 1.1762 2.2719 C.2 1 <0> 0.7114 7 O2 -0.9468 1.9080 2.4351 O.2 1 <0> -0.5333 8 N2 -0.0905 -0.1183 1.9198 N.am 1 <0> -0.7138 9 C5 1.6836 2.9240 2.8029 C.3 1 <0> 0.0947 10 C6 1.8714 3.7589 1.5624 C.2 1 <0> 0.5066 11 O3 1.7812 3.2462 0.4670 O.2 1 <0> -0.5109 12 N3 2.1396 5.0753 1.6703 N.am 1 <0> -0.5942 13 C7 2.3642 5.6713 2.9896 C.3 1 <0> 0.1410 14 C8 3.8446 5.7462 3.2615 C.ar 1 <0> -0.1171 15 C9 4.5024 4.6611 3.8098 C.ar 1 <0> -0.1061 16 C10 5.8613 4.7280 4.0543 C.ar 1 <0> -0.1142 17 C11 6.5603 5.8839 3.7610 C.ar 1 <0> -0.1105 18 C12 5.9015 6.9709 3.2175 C.ar 1 <0> -0.1174 19 C13 4.5437 6.9021 2.9678 C.ar 1 <0> -0.1038 20 C14 2.2064 5.9101 0.4683 C.3 1 <0> 0.1564 21 H1 2.3629 6.9492 0.7579 H 1 <0> 0.1143 22 C15 3.3773 5.4437 -0.4127 C.3 1 <0> -0.1478 23 C16 3.2380 6.1243 -1.8040 C.3 1 <0> -0.5705 24 S1 1.4183 5.9928 -2.0615 S.o2 1 <0> 2.3737 25 O4 1.1376 4.7962 -2.7746 O.2 1 <0> -0.9237 26 O5 0.9296 7.2322 -2.5557 O.2 1 <0> -0.9372 27 C17 0.8773 5.7897 -0.3155 C.3 1 <0> -0.6014 28 C18 1.4975 -1.7525 2.8204 C.ar 1 <0> -0.0946 29 C19 2.7216 -1.8963 3.4464 C.ar 1 <0> -0.0965 30 C20 2.9153 -2.9150 4.3602 C.ar 1 <0> -0.1038 31 C21 1.8874 -3.7977 4.6399 C.ar 1 <0> -0.0255 32 C22 0.6643 -3.6567 4.0089 C.ar 1 <0> -0.1070 33 C23 0.4700 -2.6342 3.0995 C.ar 1 <0> -0.0828 34 Cl1 2.1320 -5.0814 5.7827 Cl 1 <0> -0.0613 35 H2 2.6365 -1.4138 0.3413 H 1 <0> 0.0880 36 H3 0.9549 -1.9713 0.1692 H 1 <0> 0.0846 37 H4 1.3942 -0.3108 -0.2978 H 1 <0> 0.0800 38 H5 -0.9089 -0.6130 1.7573 H 1 <0> 0.4425 39 H6 0.9107 3.3711 3.4282 H 1 <0> 0.1319 40 H7 2.6207 2.8820 3.3579 H 1 <0> 0.1280 41 H8 1.9395 6.6749 3.0120 H 1 <0> 0.0997 42 H9 1.8854 5.0570 3.7521 H 1 <0> 0.0963 43 H10 3.9554 3.7596 4.0434 H 1 <0> 0.1176 44 H11 6.3761 3.8786 4.4786 H 1 <0> 0.1252 45 H12 7.6212 5.9377 3.9561 H 1 <0> 0.1243 46 H13 6.4476 7.8741 2.9884 H 1 <0> 0.1250 47 H14 4.0289 7.7514 2.5435 H 1 <0> 0.1237 48 H15 4.3221 5.7356 0.0459 H 1 <0> 0.1022 49 H16 3.3432 4.3603 -0.5270 H 1 <0> 0.1067 50 H17 3.7852 5.5730 -2.5687 H 1 <0> 0.1442 51 H18 3.5568 7.1660 -1.7688 H 1 <0> 0.1404 52 H19 0.4257 4.8095 -0.1623 H 1 <0> 0.1524 53 H20 0.1857 6.5815 -0.0276 H 1 <0> 0.1451 54 H21 3.5253 -1.2098 3.2246 H 1 <0> 0.1496 55 H22 3.8704 -3.0246 4.8525 H 1 <0> 0.1400 56 H23 -0.1386 -4.3453 4.2271 H 1 <0> 0.1401 57 H24 -0.4847 -2.5243 2.6065 H 1 <0> 0.1334 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 8 1 6 2 3 1 7 2 28 1 8 3 4 2 9 3 5 am 10 5 6 am 11 5 9 1 12 6 7 2 13 6 8 am 14 8 38 1 15 9 10 1 16 9 39 1 17 9 40 1 18 10 11 2 19 10 12 am 20 12 13 1 21 12 20 1 22 13 14 1 23 13 41 1 24 13 42 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 43 1 29 16 17 ar 30 16 44 1 31 17 18 ar 32 17 45 1 33 18 19 ar 34 18 46 1 35 19 47 1 36 20 21 1 37 20 27 1 38 20 22 1 39 22 23 1 40 22 48 1 41 22 49 1 42 23 24 1 43 23 50 1 44 23 51 1 45 24 25 2 46 24 26 2 47 24 27 1 48 27 52 1 49 27 53 1 50 28 33 ar 51 28 29 ar 52 29 30 ar 53 29 54 1 54 30 31 ar 55 30 55 1 56 31 32 ar 57 31 34 1 58 32 33 ar 59 32 56 1 60 33 57 1 @MOLECULE ZINC10109491 57 60 0 0 0 SMALL USER_CHARGES N-benzyl-2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxo-imidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-acetamide @ATOM 1 C1 -0.3573 0.8556 4.3751 C.3 1 <0> -0.1463 2 C2 0.7567 0.8875 3.3269 C.3 1 <0> 0.1706 3 C3 1.7153 2.0291 3.6021 C.2 1 <0> 0.5428 4 O1 2.3998 2.1886 4.5898 O.2 1 <0> -0.4528 5 N1 1.6474 2.8304 2.5206 N.am 1 <0> -0.5605 6 C4 0.7882 2.3587 1.6100 C.2 1 <0> 0.7117 7 O2 0.5571 2.9082 0.5508 O.2 1 <0> -0.5320 8 N2 0.2087 1.2083 1.9977 N.am 1 <0> -0.7144 9 C5 2.4186 4.0659 2.3621 C.3 1 <0> 0.0942 10 C6 1.6315 5.2243 2.9186 C.2 1 <0> 0.5068 11 O3 0.5453 5.0328 3.4229 O.2 1 <0> -0.5109 12 N3 2.1347 6.4730 2.8558 N.am 1 <0> -0.5946 13 C7 3.3959 6.7201 2.1526 C.3 1 <0> 0.1421 14 C8 3.1058 7.1675 0.7431 C.ar 1 <0> -0.1188 15 C9 3.0236 6.2358 -0.2748 C.ar 1 <0> -0.1033 16 C10 2.7523 6.6458 -1.5668 C.ar 1 <0> -0.1132 17 C11 2.5739 7.9885 -1.8428 C.ar 1 <0> -0.1104 18 C12 2.6617 8.9208 -0.8259 C.ar 1 <0> -0.1182 19 C13 2.9274 8.5103 0.4671 C.ar 1 <0> -0.1040 20 C14 1.4204 7.5833 3.4909 C.3 1 <0> 0.1561 21 H1 1.9950 8.5012 3.3669 H 1 <0> 0.1142 22 C15 0.0429 7.7499 2.8280 C.3 1 <0> -0.1495 23 C16 -0.8065 8.7086 3.7098 C.3 1 <0> -0.5699 24 S1 -0.3508 8.1101 5.3918 S.o2 1 <0> 2.3734 25 O4 -1.2902 7.1262 5.8026 O.2 1 <0> -0.9237 26 O5 -0.0997 9.2300 6.2297 O.2 1 <0> -0.9370 27 C17 1.2460 7.2861 4.9998 C.3 1 <0> -0.6009 28 C18 1.4900 -0.4287 3.2946 C.ar 1 <0> -0.0947 29 C19 2.6038 -0.6188 4.0910 C.ar 1 <0> -0.0957 30 C20 3.2734 -1.8277 4.0660 C.ar 1 <0> -0.1037 31 C21 2.8354 -2.8437 3.2352 C.ar 1 <0> -0.0256 32 C22 1.7240 -2.6508 2.4342 C.ar 1 <0> -0.1071 33 C23 1.0519 -1.4435 2.4643 C.ar 1 <0> -0.0830 34 Cl1 3.6798 -4.3600 3.1984 Cl 1 <0> -0.0613 35 H2 -1.0842 0.0879 4.1095 H 1 <0> 0.0847 36 H3 -0.8510 1.8267 4.4104 H 1 <0> 0.0796 37 H4 0.0695 0.6292 5.3522 H 1 <0> 0.0882 38 H5 -0.4426 0.6906 1.4990 H 1 <0> 0.4421 39 H6 3.3626 3.9764 2.8997 H 1 <0> 0.1303 40 H7 2.6177 4.2367 1.3042 H 1 <0> 0.1297 41 H8 3.9556 7.4975 2.6726 H 1 <0> 0.1000 42 H9 3.9843 5.8029 2.1287 H 1 <0> 0.0950 43 H10 3.1673 5.1872 -0.0599 H 1 <0> 0.1192 44 H11 2.6833 5.9174 -2.3612 H 1 <0> 0.1252 45 H12 2.3656 8.3091 -2.8528 H 1 <0> 0.1240 46 H13 2.5224 9.9698 -1.0415 H 1 <0> 0.1246 47 H14 2.9960 9.2386 1.2615 H 1 <0> 0.1226 48 H15 0.1628 8.1765 1.8321 H 1 <0> 0.1022 49 H16 -0.4505 6.7807 2.7559 H 1 <0> 0.1088 50 H17 -1.8719 8.5780 3.5202 H 1 <0> 0.1442 51 H18 -0.5078 9.7471 3.5666 H 1 <0> 0.1403 52 H19 1.1807 6.2126 5.1772 H 1 <0> 0.1505 53 H20 2.0613 7.7228 5.5765 H 1 <0> 0.1453 54 H21 2.9482 0.1758 4.7362 H 1 <0> 0.1494 55 H22 4.1409 -1.9777 4.6915 H 1 <0> 0.1402 56 H23 1.3814 -3.4436 1.7858 H 1 <0> 0.1400 57 H24 0.1845 -1.2927 1.8388 H 1 <0> 0.1331 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 8 1 6 2 3 1 7 2 28 1 8 3 4 2 9 3 5 am 10 5 6 am 11 5 9 1 12 6 7 2 13 6 8 am 14 8 38 1 15 9 10 1 16 9 39 1 17 9 40 1 18 10 11 2 19 10 12 am 20 12 13 1 21 12 20 1 22 13 14 1 23 13 41 1 24 13 42 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 43 1 29 16 17 ar 30 16 44 1 31 17 18 ar 32 17 45 1 33 18 19 ar 34 18 46 1 35 19 47 1 36 20 21 1 37 20 27 1 38 20 22 1 39 22 23 1 40 22 48 1 41 22 49 1 42 23 24 1 43 23 50 1 44 23 51 1 45 24 25 2 46 24 26 2 47 24 27 1 48 27 52 1 49 27 53 1 50 28 33 ar 51 28 29 ar 52 29 30 ar 53 29 54 1 54 30 31 ar 55 30 55 1 56 31 32 ar 57 31 34 1 58 32 33 ar 59 32 56 1 60 33 57 1 @MOLECULE ZINC10109490 57 60 0 0 0 SMALL USER_CHARGES N-benzyl-2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxo-imidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-acetamide @ATOM 1 C1 1.8988 -5.5345 -4.7807 C.3 1 <0> -0.1454 2 C2 2.3118 -4.0656 -4.8931 C.3 1 <0> 0.1712 3 C3 1.5419 -3.2176 -3.9002 C.2 1 <0> 0.5414 4 O1 0.3410 -3.0602 -3.8479 O.2 1 <0> -0.4521 5 N1 2.4700 -2.6757 -3.0871 N.am 1 <0> -0.5601 6 C4 3.7068 -3.0555 -3.4278 C.2 1 <0> 0.7130 7 O2 4.7096 -2.6932 -2.8444 O.2 1 <0> -0.5327 8 N2 3.7162 -3.8861 -4.4859 N.am 1 <0> -0.7144 9 C5 2.1631 -1.7768 -1.9717 C.3 1 <0> 0.0935 10 C6 1.9478 -2.5861 -0.7189 C.2 1 <0> 0.5087 11 O3 2.1308 -3.7850 -0.7324 O.2 1 <0> -0.5088 12 N3 1.5518 -1.9777 0.4167 N.am 1 <0> -0.5905 13 C7 1.4550 -2.7429 1.6623 C.3 1 <0> 0.1536 14 C8 0.0838 -3.3591 1.7680 C.ar 1 <0> -0.1125 15 C9 -0.9012 -2.7309 2.5069 C.ar 1 <0> -0.1169 16 C10 -2.1601 -3.2942 2.6006 C.ar 1 <0> -0.1235 17 C11 -2.4316 -4.4898 1.9622 C.ar 1 <0> -0.1115 18 C12 -1.4450 -5.1207 1.2277 C.ar 1 <0> -0.1213 19 C13 -0.1873 -4.5555 1.1307 C.ar 1 <0> -0.0926 20 C14 1.2182 -0.5513 0.4055 C.3 1 <0> 0.1311 21 H1 0.8838 -0.2593 -0.5900 H 1 <0> 0.1130 22 C15 2.4537 0.2742 0.8012 C.3 1 <0> -0.1454 23 C16 2.0382 1.7341 1.1038 C.3 1 <0> -0.5752 24 S1 0.2989 1.5494 1.6724 S.o2 1 <0> 2.3708 25 O4 0.2317 1.8498 3.0596 O.2 1 <0> -0.9275 26 O5 -0.5584 2.2303 0.7665 O.2 1 <0> -0.9259 27 C17 0.0936 -0.2670 1.4418 C.3 1 <0> -0.6060 28 C18 2.0986 -3.5625 -6.2975 C.ar 1 <0> -0.0957 29 C19 0.9075 -2.9491 -6.6383 C.ar 1 <0> -0.0963 30 C20 0.7135 -2.4824 -7.9248 C.ar 1 <0> -0.1034 31 C21 1.7073 -2.6393 -8.8745 C.ar 1 <0> -0.0253 32 C22 2.8969 -3.2583 -8.5343 C.ar 1 <0> -0.1071 33 C23 3.0919 -3.7196 -7.2460 C.ar 1 <0> -0.0829 34 Cl1 1.4618 -2.0593 -10.4922 Cl 1 <0> -0.0608 35 H2 0.8354 -5.6306 -4.9997 H 1 <0> 0.0878 36 H3 2.4716 -6.1285 -5.4929 H 1 <0> 0.0847 37 H4 2.0952 -5.8908 -3.7695 H 1 <0> 0.0781 38 H5 4.4958 -4.2865 -4.9016 H 1 <0> 0.4422 39 H6 1.2592 -1.2115 -2.1989 H 1 <0> 0.1274 40 H7 2.9942 -1.0879 -1.8209 H 1 <0> 0.1333 41 H8 2.2085 -3.5305 1.6643 H 1 <0> 0.0993 42 H9 1.6213 -2.0788 2.5105 H 1 <0> 0.0919 43 H10 -0.6881 -1.7985 3.0085 H 1 <0> 0.1264 44 H11 -2.9307 -2.8015 3.1749 H 1 <0> 0.1243 45 H12 -3.4144 -4.9313 2.0377 H 1 <0> 0.1224 46 H13 -1.6570 -6.0551 0.7292 H 1 <0> 0.1218 47 H14 0.5835 -5.0484 0.5568 H 1 <0> 0.1298 48 H15 3.1726 0.2649 -0.0180 H 1 <0> 0.1035 49 H16 2.9109 -0.1633 1.6887 H 1 <0> 0.0979 50 H17 2.6599 2.1573 1.8928 H 1 <0> 0.1482 51 H18 2.0873 2.3447 0.2022 H 1 <0> 0.1449 52 H19 -0.8885 -0.5039 1.0325 H 1 <0> 0.1541 53 H20 0.2701 -0.8057 2.3727 H 1 <0> 0.1562 54 H21 0.1301 -2.8306 -5.8980 H 1 <0> 0.1495 55 H22 -0.2154 -1.9993 -8.1897 H 1 <0> 0.1404 56 H23 3.6732 -3.3808 -9.2751 H 1 <0> 0.1402 57 H24 4.0207 -4.2025 -6.9803 H 1 <0> 0.1332 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 8 1 6 2 3 1 7 2 28 1 8 3 4 2 9 3 5 am 10 5 6 am 11 5 9 1 12 6 7 2 13 6 8 am 14 8 38 1 15 9 10 1 16 9 39 1 17 9 40 1 18 10 11 2 19 10 12 am 20 12 13 1 21 12 20 1 22 13 14 1 23 13 41 1 24 13 42 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 43 1 29 16 17 ar 30 16 44 1 31 17 18 ar 32 17 45 1 33 18 19 ar 34 18 46 1 35 19 47 1 36 20 21 1 37 20 27 1 38 20 22 1 39 22 23 1 40 22 48 1 41 22 49 1 42 23 24 1 43 23 50 1 44 23 51 1 45 24 25 2 46 24 26 2 47 24 27 1 48 27 52 1 49 27 53 1 50 28 33 ar 51 28 29 ar 52 29 30 ar 53 29 54 1 54 30 31 ar 55 30 55 1 56 31 32 ar 57 31 34 1 58 32 33 ar 59 32 56 1 60 33 57 1 @MOLECULE ZINC01661235 37 36 0 0 0 SMALL USER_CHARGES diethyl 2,2-diallylpropanedioate @ATOM 1 C1 1.7892 3.5702 -4.2312 C.3 1 <0> -0.1523 2 C2 0.3544 3.0780 -4.0313 C.3 1 <0> 0.0629 3 O1 -0.1594 3.5833 -2.7707 O.3 1 <0> -0.3522 4 C3 -1.4150 3.2402 -2.4430 C.2 1 <0> 0.4725 5 O2 -2.0633 2.5407 -3.1849 O.2 1 <0> -0.4619 6 C4 -2.0161 3.7273 -1.1498 C.3 1 <0> -0.0313 7 C5 -1.1763 3.2222 0.0251 C.3 1 <0> -0.0811 8 C6 -1.1558 1.7153 0.0169 C.2 1 <0> -0.1784 9 C7 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1678 10 C8 -2.0369 5.2571 -1.1414 C.3 1 <0> -0.0811 11 C9 -2.8640 5.7547 -2.2986 C.2 1 <0> -0.1784 12 C10 -3.8653 6.5718 -2.0846 C.2 1 <0> -0.1677 13 C11 -3.4240 3.2051 -1.0221 C.2 1 <0> 0.4725 14 O3 -3.8913 2.5088 -1.8920 O.2 1 <0> -0.4619 15 O4 -4.1588 3.5135 0.0580 O.3 1 <0> -0.3522 16 C12 -5.5064 2.9757 0.1140 C.3 1 <0> 0.0629 17 C13 -6.1839 3.4310 1.4080 C.3 1 <0> -0.1523 18 H1 1.8009 4.6600 -4.2448 H 1 <0> 0.0678 19 H2 2.4140 3.2103 -3.4138 H 1 <0> 0.0678 20 H3 2.1749 3.1908 -5.1775 H 1 <0> 0.0816 21 H4 0.3427 1.9882 -4.0177 H 1 <0> 0.0712 22 H5 -0.2704 3.4379 -4.8487 H 1 <0> 0.0705 23 H6 -1.6111 3.5745 0.9605 H 1 <0> 0.1036 24 H7 -0.1580 3.5999 -0.0672 H 1 <0> 0.0990 25 H8 -2.0837 1.1627 0.0183 H 1 <0> 0.1077 26 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.1019 27 H10 0.9153 1.6285 0.0021 H 1 <0> 0.1029 28 H11 -2.4716 5.6095 -0.2060 H 1 <0> 0.0990 29 H12 -1.0186 5.6348 -1.2337 H 1 <0> 0.1036 30 H13 -2.6314 5.4375 -3.3045 H 1 <0> 0.1077 31 H14 -4.4581 6.9284 -2.9139 H 1 <0> 0.1019 32 H15 -4.0980 6.8890 -1.0788 H 1 <0> 0.1029 33 H16 -6.0774 3.3365 -0.7415 H 1 <0> 0.0712 34 H17 -5.4643 1.8868 0.0895 H 1 <0> 0.0705 35 H18 -5.6128 3.0702 2.2635 H 1 <0> 0.0678 36 H19 -6.2259 4.5199 1.4325 H 1 <0> 0.0678 37 H20 -7.1955 3.0273 1.4500 H 1 <0> 0.0816 @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 6 7 1 12 6 10 1 13 6 13 1 14 7 8 1 15 7 23 1 16 7 24 1 17 8 9 2 18 8 25 1 19 9 26 1 20 9 27 1 21 10 11 1 22 10 28 1 23 10 29 1 24 11 12 2 25 11 30 1 26 12 31 1 27 12 32 1 28 13 14 2 29 13 15 1 30 15 16 1 31 16 17 1 32 16 33 1 33 16 34 1 34 17 35 1 35 17 36 1 36 17 37 1 @MOLECULE ZINC10109489 57 60 0 0 0 SMALL USER_CHARGES N-benzyl-2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxo-imidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-acetamide @ATOM 1 C1 -4.3432 7.8264 -5.6132 C.3 1 <0> -0.1452 2 C2 -4.8282 7.2004 -4.3041 C.3 1 <0> 0.1707 3 C3 -3.8647 7.4987 -3.1725 C.2 1 <0> 0.5435 4 O1 -3.5626 8.5888 -2.7363 O.2 1 <0> -0.4532 5 N1 -3.4126 6.3003 -2.7535 N.am 1 <0> -0.5603 6 C4 -3.9564 5.2963 -3.4508 C.2 1 <0> 0.7107 7 O2 -3.7064 4.1235 -3.2534 O.2 1 <0> -0.5307 8 N2 -4.8109 5.7302 -4.3950 N.am 1 <0> -0.7149 9 C5 -2.4493 6.1190 -1.6648 C.3 1 <0> 0.0946 10 C6 -1.0504 6.1272 -2.2252 C.2 1 <0> 0.5103 11 O3 -0.8705 6.3504 -3.4036 O.2 1 <0> -0.5140 12 N3 0.0009 5.8864 -1.4168 N.am 1 <0> -0.5909 13 C7 -0.2215 5.5048 -0.0200 C.3 1 <0> 0.1424 14 C8 -0.1825 4.0033 0.1029 C.ar 1 <0> -0.1192 15 C9 1.0295 3.3521 0.2365 C.ar 1 <0> -0.1041 16 C10 1.0653 1.9748 0.3497 C.ar 1 <0> -0.1182 17 C11 -0.1108 1.2488 0.3288 C.ar 1 <0> -0.1102 18 C12 -1.3224 1.8996 0.1893 C.ar 1 <0> -0.1135 19 C13 -1.3586 3.2772 0.0815 C.ar 1 <0> -0.1029 20 C14 1.3659 6.0063 -1.9350 C.3 1 <0> 0.1494 21 H1 2.0813 5.8063 -1.1373 H 1 <0> 0.1157 22 C15 1.5885 7.4233 -2.4890 C.3 1 <0> -0.1445 23 C16 2.8949 7.4669 -3.3176 C.3 1 <0> -0.5726 24 S1 3.0417 5.7392 -3.9308 S.o2 1 <0> 2.3705 25 O4 4.2235 5.1581 -3.3972 O.2 1 <0> -0.9340 26 O5 2.8292 5.7267 -5.3358 O.2 1 <0> -0.9304 27 C17 1.5777 4.9938 -3.0966 C.3 1 <0> -0.5945 28 C18 -6.2104 7.6942 -3.9622 C.ar 1 <0> -0.0959 29 C19 -6.3671 8.8448 -3.2120 C.ar 1 <0> -0.0949 30 C20 -7.6345 9.3013 -2.9029 C.ar 1 <0> -0.1039 31 C21 -8.7464 8.6003 -3.3348 C.ar 1 <0> -0.0256 32 C22 -8.5888 7.4458 -4.0808 C.ar 1 <0> -0.1072 33 C23 -7.3210 6.9934 -4.3940 C.ar 1 <0> -0.0831 34 Cl1 -10.3385 9.1695 -2.9415 Cl 1 <0> -0.0611 35 H2 -5.0036 7.5252 -6.4265 H 1 <0> 0.0847 36 H3 -4.3516 8.9125 -5.5216 H 1 <0> 0.0879 37 H4 -3.3290 7.4873 -5.8242 H 1 <0> 0.0787 38 H5 -5.3166 5.1818 -5.0151 H 1 <0> 0.4422 39 H6 -2.6364 5.1666 -1.1689 H 1 <0> 0.1288 40 H7 -2.5571 6.9306 -0.9452 H 1 <0> 0.1312 41 H8 -1.1951 5.8708 0.3061 H 1 <0> 0.0952 42 H9 0.5583 5.9409 0.6044 H 1 <0> 0.1005 43 H10 1.9484 3.9193 0.2529 H 1 <0> 0.1226 44 H11 2.0122 1.4660 0.4541 H 1 <0> 0.1255 45 H12 -0.0828 0.1728 0.4169 H 1 <0> 0.1241 46 H13 -2.2410 1.3320 0.1685 H 1 <0> 0.1249 47 H14 -2.3055 3.7860 -0.0233 H 1 <0> 0.1192 48 H15 0.7472 7.6997 -3.1246 H 1 <0> 0.1057 49 H16 1.6620 8.1283 -1.6609 H 1 <0> 0.0989 50 H17 3.7448 7.7265 -2.6865 H 1 <0> 0.1410 51 H18 2.8052 8.1658 -4.1492 H 1 <0> 0.1445 52 H19 1.8057 3.9984 -2.7152 H 1 <0> 0.1422 53 H20 0.7141 4.9700 -3.7612 H 1 <0> 0.1567 54 H21 -5.4990 9.3894 -2.8712 H 1 <0> 0.1497 55 H22 -7.7569 10.2026 -2.3206 H 1 <0> 0.1402 56 H23 -9.4564 6.8984 -4.4185 H 1 <0> 0.1400 57 H24 -7.1979 6.0919 -4.9760 H 1 <0> 0.1330 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 8 1 6 2 3 1 7 2 28 1 8 3 4 2 9 3 5 am 10 5 6 am 11 5 9 1 12 6 7 2 13 6 8 am 14 8 38 1 15 9 10 1 16 9 39 1 17 9 40 1 18 10 11 2 19 10 12 am 20 12 13 1 21 12 20 1 22 13 14 1 23 13 41 1 24 13 42 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 43 1 29 16 17 ar 30 16 44 1 31 17 18 ar 32 17 45 1 33 18 19 ar 34 18 46 1 35 19 47 1 36 20 21 1 37 20 27 1 38 20 22 1 39 22 23 1 40 22 48 1 41 22 49 1 42 23 24 1 43 23 50 1 44 23 51 1 45 24 25 2 46 24 26 2 47 24 27 1 48 27 52 1 49 27 53 1 50 28 33 ar 51 28 29 ar 52 29 30 ar 53 29 54 1 54 30 31 ar 55 30 55 1 56 31 32 ar 57 31 34 1 58 32 33 ar 59 32 56 1 60 33 57 1 @MOLECULE ZINC07088420 49 52 0 0 0 SMALL USER_CHARGES 3-[(8-chloro-2,6-dioxabicyclo[5.4.0]undeca-7,9,11-trien-10-yl)methyl]-5-methyl-5-(p-tolyl)imidazolidine-2,4-dione @ATOM 1 C1 -1.7101 4.2355 7.6594 C.3 1 <0> -0.1195 2 C2 -2.2732 3.3619 6.5682 C.ar 1 <0> -0.0730 3 C3 -2.2609 1.9867 6.7082 C.ar 1 <0> -0.1192 4 C4 -2.7774 1.1853 5.7073 C.ar 1 <0> -0.0915 5 C5 -3.3072 1.7592 4.5667 C.ar 1 <0> -0.1057 6 C6 -3.3152 3.1342 4.4245 C.ar 1 <0> -0.1031 7 C7 -2.8026 3.9357 5.4274 C.ar 1 <0> -0.1148 8 C8 -3.8704 0.8856 3.4755 C.3 1 <0> 0.1683 9 C9 -3.7103 1.5514 2.1232 C.2 1 <0> 0.5372 10 O1 -4.1883 2.6065 1.7653 O.2 1 <0> -0.4542 11 N1 -2.9266 0.7262 1.4013 N.am 1 <0> -0.5721 12 C10 -2.5771 -0.3595 2.1006 C.2 1 <0> 0.7058 13 O2 -1.8766 -1.2499 1.6605 O.2 1 <0> -0.5340 14 N2 -3.0846 -0.3538 3.3464 N.am 1 <0> -0.7167 15 C11 -2.5136 0.9833 0.0194 C.3 1 <0> 0.1628 16 C12 -1.2186 1.7541 0.0173 C.ar 1 <0> -0.1034 17 C13 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0840 18 C14 1.1753 1.7871 0.0004 C.ar 1 <0> 0.0765 19 C15 1.1550 3.1744 0.0071 C.ar 1 <0> 0.0862 20 C16 -0.0537 3.8508 0.0221 C.ar 1 <0> -0.0393 21 C17 -1.2397 3.1360 0.0304 C.ar 1 <0> -0.0809 22 Cl1 -0.0815 5.5866 0.0310 Cl 1 <0> -0.0426 23 O3 2.3316 3.8662 -0.0003 O.3 1 <0> -0.3080 24 C18 3.1003 3.7784 -1.2017 C.3 1 <0> 0.0597 25 C19 3.9648 2.5274 -1.1985 C.3 1 <0> -0.1890 26 C20 3.1372 1.2518 -1.2135 C.3 1 <0> 0.0583 27 O4 2.3714 1.1302 -0.0131 O.3 1 <0> -0.3121 28 C21 -5.3420 0.5679 3.7482 C.3 1 <0> -0.1439 29 H1 -0.6498 4.4089 7.4751 H 1 <0> 0.0737 30 H2 -2.2377 5.1892 7.6699 H 1 <0> 0.0692 31 H3 -1.8353 3.7403 8.6223 H 1 <0> 0.0688 32 H4 -1.8473 1.5384 7.5995 H 1 <0> 0.1270 33 H5 -2.7675 0.1109 5.8165 H 1 <0> 0.1218 34 H6 -3.7251 3.5824 3.5315 H 1 <0> 0.1396 35 H7 -2.8125 5.0101 5.3181 H 1 <0> 0.1273 36 H8 -2.9600 -1.0344 4.0262 H 1 <0> 0.4405 37 H9 -3.2835 1.5650 -0.4876 H 1 <0> 0.1121 38 H10 -2.3731 0.0355 -0.5001 H 1 <0> 0.1141 39 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.1488 40 H12 -2.1840 3.6600 0.0420 H 1 <0> 0.1473 41 H13 2.4261 3.7464 -2.0576 H 1 <0> 0.0594 42 H14 3.7406 4.6568 -1.2830 H 1 <0> 0.1092 43 H15 4.6087 2.5409 -2.0779 H 1 <0> 0.0946 44 H16 4.5898 2.5324 -0.3055 H 1 <0> 0.0864 45 H17 2.4623 1.2720 -2.0691 H 1 <0> 0.0599 46 H18 3.8030 0.3933 -1.3020 H 1 <0> 0.1089 47 H19 -5.7210 -0.0945 2.9700 H 1 <0> 0.0729 48 H20 -5.4345 0.0792 4.7181 H 1 <0> 0.0830 49 H21 -5.9189 1.4927 3.7509 H 1 <0> 0.0875 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 32 1 9 4 5 ar 10 4 33 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 34 1 15 7 35 1 16 8 14 1 17 8 9 1 18 8 28 1 19 9 10 2 20 9 11 am 21 11 12 am 22 11 15 1 23 12 13 2 24 12 14 am 25 14 36 1 26 15 16 1 27 15 37 1 28 15 38 1 29 16 21 ar 30 16 17 ar 31 17 18 ar 32 17 39 1 33 18 27 1 34 18 19 ar 35 19 20 ar 36 19 23 1 37 20 21 ar 38 20 22 1 39 21 40 1 40 23 24 1 41 24 25 1 42 24 41 1 43 24 42 1 44 25 26 1 45 25 43 1 46 25 44 1 47 26 27 1 48 26 45 1 49 26 46 1 50 28 47 1 51 28 48 1 52 28 49 1 @MOLECULE ZINC07088419 49 52 0 0 0 SMALL USER_CHARGES 3-[(8-chloro-2,6-dioxabicyclo[5.4.0]undeca-7,9,11-trien-10-yl)methyl]-5-methyl-5-(p-tolyl)imidazolidine-2,4-dione @ATOM 1 C1 -6.2250 -0.2053 1.3029 C.3 1 <0> -0.1194 2 C2 -4.7917 0.2600 1.2934 C.ar 1 <0> -0.0738 3 C3 -4.4595 1.4632 0.6993 C.ar 1 <0> -0.1192 4 C4 -3.1448 1.8903 0.6910 C.ar 1 <0> -0.0917 5 C5 -2.1622 1.1139 1.2763 C.ar 1 <0> -0.1050 6 C6 -2.4935 -0.0920 1.8653 C.ar 1 <0> -0.1034 7 C7 -3.8090 -0.5165 1.8783 C.ar 1 <0> -0.1157 8 C8 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1685 9 C9 -0.0060 1.1052 2.5120 C.2 1 <0> 0.5377 10 O1 0.1836 -0.0414 2.8569 O.2 1 <0> -0.4539 11 N1 0.3828 2.2237 3.1556 N.am 1 <0> -0.5721 12 C10 0.0099 3.3269 2.4969 C.2 1 <0> 0.7058 13 O2 0.2466 4.4555 2.8809 O.2 1 <0> -0.5338 14 N2 -0.6566 3.0475 1.3623 N.am 1 <0> -0.7168 15 C11 1.1217 2.2306 4.4206 C.3 1 <0> 0.1630 16 C12 2.6018 2.2188 4.1378 C.ar 1 <0> -0.1036 17 C13 3.2727 1.0139 4.0251 C.ar 1 <0> -0.0889 18 C14 4.6316 1.0067 3.7599 C.ar 1 <0> 0.0761 19 C15 5.3189 2.2036 3.6180 C.ar 1 <0> 0.0860 20 C16 4.6459 3.4085 3.7374 C.ar 1 <0> -0.0396 21 C17 3.2858 3.4116 3.9977 C.ar 1 <0> -0.0763 22 Cl1 5.5035 4.9075 3.5609 Cl 1 <0> -0.0417 23 O3 6.6591 2.1854 3.3598 O.3 1 <0> -0.3080 24 C18 7.4929 1.7110 4.4191 C.3 1 <0> 0.0596 25 C19 7.5810 0.1930 4.3976 C.3 1 <0> -0.1889 26 C20 6.2409 -0.4687 4.6781 C.3 1 <0> 0.0583 27 O4 5.3036 -0.1750 3.6402 O.3 1 <0> -0.3123 28 C21 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1447 29 H1 -6.4196 -0.8007 0.4109 H 1 <0> 0.0742 30 H2 -6.4042 -0.8117 2.1907 H 1 <0> 0.0689 31 H3 -6.8878 0.6600 1.3140 H 1 <0> 0.0685 32 H4 -5.2272 2.0698 0.2420 H 1 <0> 0.1272 33 H5 -2.8853 2.8303 0.2268 H 1 <0> 0.1222 34 H6 -1.7251 -0.7006 2.3188 H 1 <0> 0.1403 35 H7 -4.0684 -1.4567 2.3421 H 1 <0> 0.1276 36 H8 -1.0188 3.6879 0.7302 H 1 <0> 0.4406 37 H9 0.8668 3.1274 4.9854 H 1 <0> 0.1141 38 H10 0.8557 1.3475 5.0016 H 1 <0> 0.1114 39 H11 2.7378 0.0827 4.1397 H 1 <0> 0.1468 40 H12 2.7578 4.3491 4.0912 H 1 <0> 0.1502 41 H13 7.0776 2.0327 5.3741 H 1 <0> 0.0595 42 H14 8.4924 2.1300 4.3032 H 1 <0> 0.1093 43 H15 8.2988 -0.1297 5.1516 H 1 <0> 0.0947 44 H16 7.9332 -0.1249 3.4163 H 1 <0> 0.0865 45 H17 5.8514 -0.1017 5.6277 H 1 <0> 0.0597 46 H18 6.3799 -1.5479 4.7412 H 1 <0> 0.1090 47 H19 0.0021 -0.0041 0.0020 H 1 <0> 0.0873 48 H20 1.0099 1.4631 0.0003 H 1 <0> 0.0729 49 H21 -0.5399 1.4469 -0.8751 H 1 <0> 0.0832 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 32 1 9 4 5 ar 10 4 33 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 34 1 15 7 35 1 16 8 14 1 17 8 9 1 18 8 28 1 19 9 10 2 20 9 11 am 21 11 12 am 22 11 15 1 23 12 13 2 24 12 14 am 25 14 36 1 26 15 16 1 27 15 37 1 28 15 38 1 29 16 21 ar 30 16 17 ar 31 17 18 ar 32 17 39 1 33 18 27 1 34 18 19 ar 35 19 20 ar 36 19 23 1 37 20 21 ar 38 20 22 1 39 21 40 1 40 23 24 1 41 24 25 1 42 24 41 1 43 24 42 1 44 25 26 1 45 25 43 1 46 25 44 1 47 26 27 1 48 26 45 1 49 26 46 1 50 28 47 1 51 28 48 1 52 28 49 1 @MOLECULE ZINC12589121 49 53 0 0 0 SMALL USER_CHARGES 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[3,2-e]pyrimidin-4-one @ATOM 1 C1 7.4893 0.7172 -0.0644 C.ar 1 <0> -0.1111 2 C2 7.1529 -0.2622 0.8528 C.ar 1 <0> -0.1265 3 C3 5.8777 -0.7894 0.8668 C.ar 1 <0> -0.1019 4 C4 4.9278 -0.3335 -0.0462 C.ar 1 <0> -0.0478 5 C5 5.2743 0.6497 -0.9720 C.ar 1 <0> -0.0597 6 C6 6.5510 1.1736 -0.9727 C.ar 1 <0> -0.1228 7 C7 3.5564 -0.8962 -0.0366 C.2 1 <0> -0.0156 8 C8 3.3604 -2.2369 -0.0420 C.2 1 <0> -0.1773 9 S1 1.5849 -2.3943 -0.0259 S.3 1 <0> 0.1718 10 C9 1.1515 -0.6739 -0.0125 C.2 1 <0> 0.1034 11 C10 2.3931 -0.0176 -0.0208 C.2 1 <0> -0.2353 12 C11 2.3382 1.4128 -0.0126 C.2 1 <0> 0.5564 13 O1 3.3640 2.0715 -0.0185 O.2 1 <0> -0.4990 14 N1 1.1369 2.0194 0.0020 N.am 1 <0> -0.6270 15 H1 1.0936 2.9885 0.0077 H 1 <0> 0.4255 16 C12 -0.0156 1.3018 0.0092 C.2 1 <0> 0.4253 17 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4823 18 C13 -1.3380 2.0245 0.0193 C.3 1 <0> -0.0997 19 S2 -2.6858 0.8164 0.0191 S.3 1 <0> 0.1792 20 C14 -4.0718 1.9043 0.0315 C.2 1 <0> 0.1125 21 N3 -4.0318 3.2151 0.0442 N.2 1 <0> -0.2918 22 N4 -5.2324 3.6774 0.0466 N.2 1 <0> -0.2657 23 C15 -6.0792 2.6901 0.0452 C.2 1 <0> 0.1676 24 O2 -5.3693 1.5447 0.0357 O.3 1 <0> -0.2009 25 C16 -7.5817 2.8061 0.0524 C.3 1 <0> -0.0097 26 C17 -8.0966 2.8535 -1.3876 C.3 1 <0> -0.0979 27 H2 -7.7232 1.9915 -1.9404 H 1 <0> 0.1040 28 C18 -9.6342 2.8457 -1.3899 C.3 1 <0> -0.1190 29 C19 -10.1617 3.2134 -2.7978 C.3 1 <0> -0.5788 30 S3 -8.8157 4.2714 -3.4697 S.o2 1 <0> 2.3685 31 O3 -8.2542 3.6365 -4.6102 O.2 1 <0> -0.9342 32 O4 -9.2869 5.6079 -3.5745 O.2 1 <0> -0.9339 33 C20 -7.6178 4.1647 -2.0738 C.3 1 <0> -0.5760 34 H3 8.4883 1.1275 -0.0711 H 1 <0> 0.1217 35 H4 7.8896 -0.6146 1.5596 H 1 <0> 0.1237 36 H5 5.6160 -1.5535 1.5838 H 1 <0> 0.1222 37 H6 4.5439 1.0034 -1.6845 H 1 <0> 0.1162 38 H7 6.8193 1.9384 -1.6865 H 1 <0> 0.1219 39 H8 4.1020 -3.0220 -0.0533 H 1 <0> 0.2017 40 H9 -1.4062 2.6448 0.9130 H 1 <0> 0.1437 41 H10 -1.4146 2.6545 -0.8669 H 1 <0> 0.1439 42 H11 -8.0103 1.9439 0.5633 H 1 <0> 0.1115 43 H12 -7.8732 3.7185 0.5727 H 1 <0> 0.1230 44 H13 -9.9915 1.8525 -1.1176 H 1 <0> 0.1024 45 H14 -10.0009 3.5731 -0.6657 H 1 <0> 0.0947 46 H15 -10.2914 2.3193 -3.4076 H 1 <0> 0.1408 47 H16 -11.0944 3.7730 -2.7271 H 1 <0> 0.1448 48 H17 -7.7161 5.0188 -1.4038 H 1 <0> 0.1488 49 H18 -6.5952 4.0680 -2.4384 H 1 <0> 0.1387 @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 36 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 37 1 12 6 38 1 13 7 11 1 14 7 8 2 15 8 9 1 16 8 39 1 17 9 10 1 18 10 17 1 19 10 11 2 20 11 12 1 21 12 13 2 22 12 14 am 23 14 15 1 24 14 16 1 25 16 17 2 26 16 18 1 27 18 19 1 28 18 40 1 29 18 41 1 30 19 20 1 31 20 24 1 32 20 21 2 33 21 22 1 34 22 23 2 35 23 24 1 36 23 25 1 37 25 26 1 38 25 42 1 39 25 43 1 40 26 27 1 41 26 33 1 42 26 28 1 43 28 29 1 44 28 44 1 45 28 45 1 46 29 30 1 47 29 46 1 48 29 47 1 49 30 31 2 50 30 32 2 51 30 33 1 52 33 48 1 53 33 49 1 @MOLECULE ZINC10109514 49 53 0 0 0 SMALL USER_CHARGES 3-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one @ATOM 1 C1 -1.8391 2.3485 8.6513 C.ar 1 <0> -0.1111 2 C2 -2.0881 3.6343 8.2060 C.ar 1 <0> -0.1265 3 C3 -2.4085 3.8591 6.8827 C.ar 1 <0> -0.1019 4 C4 -2.4816 2.7872 5.9942 C.ar 1 <0> -0.0477 5 C5 -2.2354 1.4928 6.4501 C.ar 1 <0> -0.0598 6 C6 -1.9102 1.2809 7.7744 C.ar 1 <0> -0.1229 7 C7 -2.8259 3.0220 4.5717 C.2 1 <0> -0.0158 8 C8 -3.9083 3.7652 4.2370 C.2 1 <0> -0.1771 9 S1 -3.8854 3.7482 2.4547 S.3 1 <0> 0.1724 10 C9 -2.4378 2.7537 2.2029 C.2 1 <0> 0.1031 11 C10 -2.0060 2.4581 3.5061 C.2 1 <0> -0.2352 12 C11 -0.8286 1.6494 3.6006 C.2 1 <0> 0.5565 13 O1 -0.3761 1.3399 4.6894 O.2 1 <0> -0.4990 14 N1 -0.2313 1.2321 2.4689 N.am 1 <0> -0.6271 15 H1 0.5647 0.6809 2.5269 H 1 <0> 0.4254 16 C12 -0.7181 1.5718 1.2479 C.2 1 <0> 0.4250 17 N2 -1.7902 2.3082 1.1294 N.2 1 <0> -0.4821 18 C13 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0995 19 S2 -0.8881 1.6854 -1.4584 S.3 1 <0> 0.1788 20 C14 0.1221 0.9900 -2.7235 C.2 1 <0> 0.1116 21 N3 1.1931 0.2540 -2.5471 N.2 1 <0> -0.2913 22 N4 1.6746 -0.0780 -3.6930 N.2 1 <0> -0.2692 23 C15 0.9378 0.4277 -4.6381 C.2 1 <0> 0.1703 24 O2 -0.0650 1.1104 -4.0513 O.3 1 <0> -0.1996 25 C16 1.1616 0.2732 -6.1204 C.3 1 <0> -0.0148 26 C17 0.4200 -0.9677 -6.6215 C.3 1 <0> -0.0908 27 H2 0.7361 -1.8361 -6.0434 H 1 <0> 0.1064 28 C18 0.7503 -1.1950 -8.1060 C.3 1 <0> -0.1253 29 C19 -0.2423 -2.2533 -8.6664 C.3 1 <0> -0.5737 30 S3 -1.8054 -1.7128 -7.8545 S.o2 1 <0> 2.3714 31 O3 -2.4908 -0.8184 -8.7203 O.2 1 <0> -0.9310 32 O4 -2.4830 -2.8552 -7.3494 O.2 1 <0> -0.9350 33 C20 -1.1038 -0.7617 -6.4454 C.3 1 <0> -0.5892 34 H3 -1.5880 2.1774 9.6877 H 1 <0> 0.1217 35 H4 -2.0311 4.4639 8.8951 H 1 <0> 0.1237 36 H5 -2.6020 4.8635 6.5359 H 1 <0> 0.1222 37 H6 -2.2950 0.6582 5.7674 H 1 <0> 0.1161 38 H7 -1.7148 0.2792 8.1278 H 1 <0> 0.1219 39 H8 -4.6154 4.2513 4.8928 H 1 <0> 0.2017 40 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.1437 41 H10 1.0099 1.4631 0.0003 H 1 <0> 0.1437 42 H11 0.7853 1.1553 -6.6385 H 1 <0> 0.1095 43 H12 2.2280 0.1634 -6.3173 H 1 <0> 0.1250 44 H13 0.6400 -0.2598 -8.6550 H 1 <0> 0.0961 45 H14 1.7724 -1.5606 -8.2040 H 1 <0> 0.1086 46 H15 -0.3183 -2.1867 -9.7517 H 1 <0> 0.1454 47 H16 0.0366 -3.2597 -8.3540 H 1 <0> 0.1415 48 H17 -1.4421 -1.1735 -5.4946 H 1 <0> 0.1394 49 H18 -1.3628 0.2941 -6.5246 H 1 <0> 0.1446 @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 36 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 37 1 12 6 38 1 13 7 11 1 14 7 8 2 15 8 9 1 16 8 39 1 17 9 10 1 18 10 17 1 19 10 11 2 20 11 12 1 21 12 13 2 22 12 14 am 23 14 15 1 24 14 16 1 25 16 17 2 26 16 18 1 27 18 19 1 28 18 40 1 29 18 41 1 30 19 20 1 31 20 24 1 32 20 21 2 33 21 22 1 34 22 23 2 35 23 24 1 36 23 25 1 37 25 26 1 38 25 42 1 39 25 43 1 40 26 27 1 41 26 33 1 42 26 28 1 43 28 29 1 44 28 44 1 45 28 45 1 46 29 30 1 47 29 46 1 48 29 47 1 49 30 31 2 50 30 32 2 51 30 33 1 52 33 48 1 53 33 49 1 @MOLECULE ZINC10109504 53 57 0 0 0 SMALL USER_CHARGES 1-(4-benzothiazol-2-yl-1-piperidyl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]-ethanone @ATOM 1 C1 2.3084 -0.3088 -0.0226 C.3 1 <0> 0.0260 2 O1 2.3662 1.1190 -0.0150 O.3 1 <0> -0.3138 3 C2 1.1812 1.7843 0.0004 C.ar 1 <0> 0.1268 4 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1900 5 C4 -1.2197 1.7486 0.0173 C.ar 1 <0> -0.0810 6 C5 -1.2449 3.1291 0.0307 C.ar 1 <0> -0.1177 7 C6 -0.0513 3.8474 0.0232 C.ar 1 <0> 0.0253 8 C7 1.1647 3.1694 0.0080 C.ar 1 <0> -0.1108 9 C8 -0.0758 5.3318 0.0309 C.2 1 <0> 0.2156 10 N1 0.9858 6.1501 0.0242 N.2 1 <0> -0.2638 11 N2 0.5373 7.3594 0.0349 N.2 1 <0> -0.0439 12 N3 -0.7496 7.3277 0.0478 N.pl3 1 <0> -0.1291 13 N4 -1.1459 6.1015 0.0399 N.2 1 <0> -0.2863 14 C9 -1.6261 8.5015 0.0627 C.3 1 <0> 0.1105 15 C10 -1.9406 8.9115 -1.3530 C.2 1 <0> 0.5086 16 O2 -1.4781 8.2849 -2.2827 O.2 1 <0> -0.5118 17 N5 -2.7358 9.9745 -1.5858 N.am 1 <0> -0.6072 18 C11 -3.3084 10.7397 -0.4699 C.3 1 <0> 0.1039 19 C12 -2.9527 12.2219 -0.6605 C.3 1 <0> -0.1322 20 C13 -3.4231 12.6798 -2.0429 C.3 1 <0> -0.0009 21 C14 -2.7031 11.8693 -3.1230 C.3 1 <0> -0.1300 22 C15 -3.0515 10.3864 -2.9603 C.3 1 <0> 0.1162 23 C16 -3.1095 14.1431 -2.2205 C.2 1 <0> 0.1413 24 N6 -3.9359 15.1257 -2.4444 N.2 1 <0> -0.5031 25 C17 -3.5228 16.4025 -2.5846 C.ar 1 <0> 0.0740 26 C18 -4.2884 17.5644 -2.8278 C.ar 1 <0> -0.0588 27 C19 -3.6887 18.7803 -2.9404 C.ar 1 <0> -0.1105 28 C20 -2.3136 18.9278 -2.8216 C.ar 1 <0> -0.0917 29 C21 -1.5294 17.8149 -2.5835 C.ar 1 <0> -0.0676 30 C22 -2.1255 16.5825 -2.4686 C.ar 1 <0> -0.1505 31 S1 -1.5609 14.9266 -2.1686 S.3 1 <0> 0.0290 32 H1 3.3205 -0.7133 -0.0347 H 1 <0> 0.1025 33 H2 1.7890 -0.6562 0.8706 H 1 <0> 0.0571 34 H3 1.7717 -0.6460 -0.9093 H 1 <0> 0.0571 35 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1335 36 H5 -2.1459 1.1930 0.0187 H 1 <0> 0.1340 37 H6 -2.1898 3.6520 0.0426 H 1 <0> 0.1344 38 H7 2.0927 3.7219 0.0017 H 1 <0> 0.1446 39 H8 -2.5515 8.2573 0.5843 H 1 <0> 0.1485 40 H9 -1.1253 9.3224 0.5760 H 1 <0> 0.1500 41 H10 -4.3917 10.6191 -0.4620 H 1 <0> 0.0882 42 H11 -2.8919 10.3806 0.4712 H 1 <0> 0.0922 43 H12 -1.8734 12.3526 -0.5818 H 1 <0> 0.0802 44 H13 -3.4480 12.8159 0.1076 H 1 <0> 0.0911 45 H14 -4.4987 12.5258 -2.1299 H 1 <0> 0.1134 46 H15 -1.6262 12.0033 -3.0211 H 1 <0> 0.0782 47 H16 -3.0207 12.2117 -4.1079 H 1 <0> 0.0889 48 H17 -2.4653 9.7941 -3.6630 H 1 <0> 0.1028 49 H18 -4.1142 10.2376 -3.1514 H 1 <0> 0.0806 50 H19 -5.3612 17.4868 -2.9251 H 1 <0> 0.1337 51 H20 -4.2977 19.6526 -3.1265 H 1 <0> 0.1362 52 H21 -1.8604 19.9038 -2.9141 H 1 <0> 0.1407 53 H22 -0.4580 17.9131 -2.4889 H 1 <0> 0.1355 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 35 1 10 5 6 ar 11 5 36 1 12 6 7 ar 13 6 37 1 14 7 8 ar 15 7 9 1 16 8 38 1 17 9 13 2 18 9 10 1 19 10 11 2 20 11 12 1 21 12 13 1 22 12 14 1 23 14 15 1 24 14 39 1 25 14 40 1 26 15 16 2 27 15 17 am 28 17 22 1 29 17 18 1 30 18 19 1 31 18 41 1 32 18 42 1 33 19 20 1 34 19 43 1 35 19 44 1 36 20 21 1 37 20 23 1 38 20 45 1 39 21 22 1 40 21 46 1 41 21 47 1 42 22 48 1 43 22 49 1 44 23 31 1 45 23 24 2 46 24 25 1 47 25 30 ar 48 25 26 ar 49 26 27 ar 50 26 50 1 51 27 28 ar 52 27 51 1 53 28 29 ar 54 28 52 1 55 29 30 ar 56 29 53 1 57 30 31 1 @MOLECULE ZINC10109505 38 40 0 0 0 SMALL USER_CHARGES 4-[2-(6-amino-1-cyclopropyl-2,4-dioxo-pyrimidin-5-yl)-2-oxo-ethoxy]-3-chloro-benzonitrile @ATOM 1 C1 9.9800 2.4288 -1.2238 C.ar 1 <0> -0.0207 2 C2 8.6539 2.0600 -1.1624 C.ar 1 <0> -0.2006 3 C3 8.2535 0.8177 -1.6375 C.ar 1 <0> 0.1729 4 C4 9.1894 -0.0613 -2.1721 C.ar 1 <0> -0.0736 5 C5 10.5169 0.3020 -2.2420 C.ar 1 <0> -0.0239 6 C6 10.9232 1.5514 -1.7648 C.ar 1 <0> -0.0579 7 C7 12.3025 1.9309 -1.8299 C.1 1 <0> 0.2560 8 N1 13.3967 2.2320 -1.8815 N.1 1 <0> -0.4109 9 Cl1 8.6838 -1.6154 -2.7577 Cl 1 <0> -0.0396 10 O1 6.9457 0.4582 -1.5747 O.3 1 <0> -0.2838 11 C8 6.0388 1.4063 -1.0083 C.3 1 <0> 0.0403 12 C9 4.6435 0.8371 -1.0224 C.2 1 <0> 0.4437 13 O2 4.4449 -0.2730 -1.4736 O.2 1 <0> -0.4830 14 C10 3.5675 1.5938 -0.5112 C.2 1 <0> -0.4604 15 C11 2.2770 1.0453 -0.4127 C.2 1 <0> 0.5690 16 N2 1.2679 1.8167 0.0890 N.am 1 <0> -0.5174 17 C12 1.4858 3.0815 0.4816 C.2 1 <0> 0.7159 18 O3 0.5533 3.7282 0.9169 O.2 1 <0> -0.5155 19 N3 2.6974 3.6571 0.4162 N.am 1 <0> -0.6627 20 H1 2.8132 4.6002 0.7279 H 1 <0> 0.4437 21 C13 3.7602 2.9795 -0.0645 C.2 1 <0> 0.5845 22 O4 4.8561 3.5055 -0.1264 O.2 1 <0> -0.5122 23 C14 -0.0807 1.2544 0.1952 C.3 1 <0> 0.0287 24 C15 -1.2425 2.1012 -0.3284 C.3 1 <0> -0.1303 25 C16 -0.7871 0.8627 -1.1042 C.3 1 <0> -0.1872 26 N4 2.0372 -0.2336 -0.8105 N.pl3 1 <0> -0.7846 27 H2 10.2901 3.3949 -0.8537 H 1 <0> 0.1441 28 H3 7.9246 2.7378 -0.7440 H 1 <0> 0.1540 29 H4 11.2428 -0.3792 -2.6610 H 1 <0> 0.1507 30 H5 6.0602 2.2498 -1.5450 H 1 <0> 0.0967 31 H6 6.3329 1.6218 0.0188 H 1 <0> 0.1040 32 H7 -0.2645 0.6363 1.0740 H 1 <0> 0.1467 33 H8 -2.1905 2.0402 0.2060 H 1 <0> 0.1198 34 H9 -1.0033 3.0765 -0.7522 H 1 <0> 0.1112 35 H10 -0.2486 1.0238 -2.0381 H 1 <0> 0.1067 36 H11 -1.4353 -0.0133 -1.0804 H 1 <0> 0.1240 37 H12 1.1276 -0.5687 -0.8439 H 1 <0> 0.4105 38 H13 2.7760 -0.8104 -1.0606 H 1 <0> 0.4410 @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 10 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 29 1 12 6 7 1 13 7 8 3 14 10 11 1 15 11 12 1 16 11 30 1 17 11 31 1 18 12 13 2 19 12 14 1 20 14 21 1 21 14 15 2 22 15 16 1 23 15 26 1 24 16 17 am 25 16 23 1 26 17 18 2 27 17 19 am 28 19 20 1 29 19 21 am 30 21 22 2 31 23 25 1 32 23 24 1 33 23 32 1 34 24 25 1 35 24 33 1 36 24 34 1 37 25 35 1 38 25 36 1 39 26 37 1 40 26 38 1 @MOLECULE ZINC09379018 55 58 0 0 0 SMALL USER_CHARGES 6-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N'-(o-tolyl)-1,3,5-triazine-2,4-diamine @ATOM 1 C1 -6.3088 -12.2865 -1.0030 C.3 1 <0> -0.1178 2 C2 -5.4106 -12.5865 -2.1753 C.ar 1 <0> -0.1148 3 C3 -5.5839 -13.7500 -2.8992 C.ar 1 <0> -0.0993 4 C4 -4.7605 -14.0258 -3.9751 C.ar 1 <0> -0.1335 5 C5 -3.7610 -13.1383 -4.3302 C.ar 1 <0> -0.1054 6 C6 -3.5861 -11.9706 -3.6143 C.ar 1 <0> -0.1209 7 C7 -4.4079 -11.6932 -2.5292 C.ar 1 <0> 0.1562 8 N1 -4.2297 -10.5143 -1.7985 N.pl3 1 <0> -0.6177 9 C8 -2.9976 -9.8901 -1.7844 C.ar 1 <0> 0.6294 10 N2 -2.8544 -8.7113 -1.1825 N.ar 1 <0> -0.6158 11 C9 -1.6773 -8.1113 -1.1725 C.ar 1 <0> 0.4437 12 N3 -0.6353 -8.6829 -1.7507 N.ar 1 <0> -0.6169 13 C10 -0.7693 -9.8636 -2.3502 C.ar 1 <0> 0.6308 14 N4 -1.9526 -10.4678 -2.3667 N.ar 1 <0> -0.6324 15 N5 0.3191 -10.4594 -2.9541 N.pl3 1 <0> -0.7996 16 C11 -1.5209 -6.7745 -0.4945 C.3 1 <0> -0.0414 17 S1 -1.8394 -5.4517 -1.6881 S.3 1 <0> 0.0473 18 C12 -1.5943 -4.0439 -0.6573 C.2 1 <0> 0.1521 19 N6 -1.2709 -4.0548 0.6151 N.2 1 <0> -0.2859 20 N7 -1.1745 -2.8497 1.0514 N.2 1 <0> -0.2719 21 C13 -1.4283 -2.0051 0.0923 C.2 1 <0> 0.1849 22 N8 -1.7099 -2.7353 -1.0293 N.pl3 1 <0> -0.4618 23 C14 -2.0598 -2.2202 -2.3554 C.3 1 <0> 0.0671 24 C15 -1.4197 -0.5020 0.2004 C.3 1 <0> -0.0226 25 C16 -0.0188 0.0242 -0.1182 C.3 1 <0> -0.0877 26 H1 0.2907 -0.3409 -1.0975 H 1 <0> 0.0943 27 C17 -0.0415 1.5617 -0.1303 C.3 1 <0> -0.1254 28 C18 1.4293 2.0677 -0.1415 C.3 1 <0> -0.5766 29 S2 2.2004 0.8888 1.0461 S.o2 1 <0> 2.3665 30 O1 2.1643 1.4551 2.3489 O.2 1 <0> -0.9327 31 O2 3.4384 0.4383 0.5136 O.2 1 <0> -0.9386 32 C19 0.9760 -0.4805 0.9547 C.3 1 <0> -0.5729 33 H2 -7.1796 -11.7278 -1.3462 H 1 <0> 0.0727 34 H3 -6.6338 -13.2210 -0.5458 H 1 <0> 0.0736 35 H4 -5.7628 -11.6936 -0.2693 H 1 <0> 0.0624 36 H5 -6.3637 -14.4450 -2.6246 H 1 <0> 0.1263 37 H6 -4.8984 -14.9361 -4.5396 H 1 <0> 0.1228 38 H7 -3.1195 -13.3567 -5.1712 H 1 <0> 0.1241 39 H8 -2.8085 -11.2756 -3.8951 H 1 <0> 0.1483 40 H9 -4.9713 -10.1350 -1.3015 H 1 <0> 0.4277 41 H10 1.1826 -10.0177 -2.9419 H 1 <0> 0.4215 42 H11 0.2207 -11.3200 -3.3907 H 1 <0> 0.4196 43 H12 -0.5059 -6.6793 -0.1087 H 1 <0> 0.1315 44 H13 -2.2311 -6.6995 0.3290 H 1 <0> 0.1310 45 H14 -1.1518 -2.0802 -2.9420 H 1 <0> 0.0888 46 H15 -2.7128 -2.9317 -2.8608 H 1 <0> 0.0950 47 H16 -2.5751 -1.2655 -2.2500 H 1 <0> 0.0979 48 H17 -1.6962 -0.2090 1.2133 H 1 <0> 0.1120 49 H18 -2.1350 -0.0827 -0.5071 H 1 <0> 0.0946 50 H19 -0.5593 1.9152 -1.0219 H 1 <0> 0.1032 51 H20 -0.5506 1.9293 0.7606 H 1 <0> 0.0955 52 H21 1.8710 1.9734 -1.1335 H 1 <0> 0.1387 53 H22 1.4960 3.0933 0.2216 H 1 <0> 0.1432 54 H23 0.4750 -0.6155 1.9133 H 1 <0> 0.1496 55 H24 1.4543 -1.4058 0.6336 H 1 <0> 0.1391 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 36 1 9 4 5 ar 10 4 37 1 11 5 6 ar 12 5 38 1 13 6 7 ar 14 6 39 1 15 7 8 1 16 8 9 1 17 8 40 1 18 9 14 ar 19 9 10 ar 20 10 11 ar 21 11 12 ar 22 11 16 1 23 12 13 ar 24 13 14 ar 25 13 15 1 26 15 41 1 27 15 42 1 28 16 17 1 29 16 43 1 30 16 44 1 31 17 18 1 32 18 22 1 33 18 19 2 34 19 20 1 35 20 21 2 36 21 22 1 37 21 24 1 38 22 23 1 39 23 45 1 40 23 46 1 41 23 47 1 42 24 25 1 43 24 48 1 44 24 49 1 45 25 26 1 46 25 32 1 47 25 27 1 48 27 28 1 49 27 50 1 50 27 51 1 51 28 29 1 52 28 52 1 53 28 53 1 54 29 30 2 55 29 31 2 56 29 32 1 57 32 54 1 58 32 55 1