@MOLECULE ZINC02008218 48 49 0 0 0 SMALL USER_CHARGES 6-cyclohexylsulfanyl-1-(ethoxymethyl)-5-isopropyl-pyrimidine-2,4-dione @ATOM 1 C1 -5.8308 -1.1111 2.7284 C.3 1 <0> -0.1540 2 C2 -4.3177 -1.0584 2.9492 C.3 1 <0> 0.0478 3 O1 -4.0399 -0.4052 4.1895 O.3 1 <0> -0.3667 4 C3 -2.6473 -0.2128 4.4458 C.3 1 <0> 0.2650 5 N1 -2.1486 0.8951 3.6273 N.am 1 <0> -0.5397 6 C4 -1.3660 0.6344 2.5271 C.2 1 <0> 0.1356 7 C5 -0.9051 1.6763 1.7690 C.2 1 <0> -0.1807 8 C6 -1.2397 2.9876 2.1381 C.2 1 <0> 0.5579 9 O2 -0.8365 3.9316 1.4801 O.2 1 <0> -0.4980 10 N2 -2.0144 3.1978 3.2205 N.am 1 <0> -0.6724 11 H1 -2.2886 4.2230 3.5099 H 1 <0> 0.4621 12 C7 -2.4592 2.1627 3.9558 C.2 1 <0> 0.7016 13 O3 -3.1526 2.3756 4.9315 O.2 1 <0> -0.5264 14 C8 -0.0453 1.4189 0.5584 C.3 1 <0> -0.0338 15 C9 1.3090 2.1074 0.7391 C.3 1 <0> -0.1511 16 C10 -0.7382 1.9753 -0.6870 C.3 1 <0> -0.1498 17 S1 -0.9600 -1.0256 2.0979 S.3 1 <0> -0.0459 18 C11 0.1548 -1.4394 3.4625 C.3 1 <0> -0.0995 19 C12 1.4374 -0.6140 3.3415 C.3 1 <0> -0.1170 20 C13 2.3798 -0.9638 4.4950 C.3 1 <0> -0.1190 21 C14 2.7245 -2.4533 4.4381 C.3 1 <0> -0.1241 22 C15 1.4419 -3.2787 4.5592 C.3 1 <0> -0.1157 23 C16 0.4996 -2.9289 3.4057 C.3 1 <0> -0.1051 24 H2 -6.0447 -1.6139 1.7737 H 1 <0> 0.0753 25 H3 -6.2334 -0.0877 2.7022 H 1 <0> 0.0626 26 H4 -6.3021 -1.6696 3.5506 H 1 <0> 0.0672 27 H5 -3.9151 -2.0818 2.9754 H 1 <0> 0.0619 28 H6 -3.8464 -0.5000 2.1270 H 1 <0> 0.0482 29 H7 -2.4994 0.0222 5.5102 H 1 <0> 0.1319 30 H8 -2.0976 -1.1316 4.1933 H 1 <0> 0.1010 31 H9 0.0981 0.3334 0.4530 H 1 <0> 0.1020 32 H10 1.9366 1.9195 -0.1445 H 1 <0> 0.0633 33 H11 1.8072 1.7072 1.6345 H 1 <0> 0.0508 34 H12 1.1569 3.1904 0.8573 H 1 <0> 0.0718 35 H13 -0.1105 1.7874 -1.5706 H 1 <0> 0.0640 36 H14 -0.8903 3.0583 -0.5689 H 1 <0> 0.0716 37 H15 -1.7119 1.4802 -0.8169 H 1 <0> 0.0499 38 H16 -0.1881 -1.2720 4.4942 H 1 <0> 0.1016 39 H17 1.9299 -0.8400 2.3842 H 1 <0> 0.0812 40 H18 1.1895 0.4569 3.3824 H 1 <0> 0.0651 41 H19 3.3019 -0.3704 4.4079 H 1 <0> 0.0710 42 H20 1.8874 -0.7377 5.4523 H 1 <0> 0.0623 43 H21 3.2170 -2.6794 3.4808 H 1 <0> 0.0670 44 H22 3.4020 -2.7048 5.2674 H 1 <0> 0.0673 45 H23 1.6898 -4.3496 4.5183 H 1 <0> 0.0738 46 H24 0.9494 -3.0527 5.5165 H 1 <0> 0.0656 47 H25 -0.4225 -3.5223 3.4927 H 1 <0> 0.0757 48 H26 0.9921 -3.1550 2.4485 H 1 <0> 0.0770 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 4 5 1 10 4 29 1 11 4 30 1 12 5 12 am 13 5 6 1 14 6 7 2 15 6 17 1 16 7 8 1 17 7 14 1 18 8 9 2 19 8 10 am 20 10 11 1 21 10 12 am 22 12 13 2 23 14 15 1 24 14 16 1 25 14 31 1 26 15 32 1 27 15 33 1 28 15 34 1 29 16 35 1 30 16 36 1 31 16 37 1 32 17 18 1 33 18 23 1 34 18 19 1 35 18 38 1 36 19 20 1 37 19 39 1 38 19 40 1 39 20 21 1 40 20 41 1 41 20 42 1 42 21 22 1 43 21 43 1 44 21 44 1 45 22 23 1 46 22 45 1 47 22 46 1 48 23 47 1 49 23 48 1 @MOLECULE ZINC02008220 50 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1191 2.5364 7.3335 C.3 1 <0> -0.1518 2 C2 -1.9374 1.4311 6.2913 C.3 1 <0> 0.0429 3 O1 -0.7445 0.6981 6.5773 O.3 1 <0> -0.3688 4 C3 -0.4802 -0.3635 5.6581 C.3 1 <0> 0.2674 5 N1 0.1235 0.1837 4.4405 N.am 1 <0> -0.5417 6 C4 -0.6252 0.2859 3.2998 C.2 1 <0> 0.1962 7 C5 -0.0672 0.7851 2.1762 C.2 1 <0> -0.2422 8 C6 1.2846 1.2049 2.2063 C.2 1 <0> 0.5589 9 O2 1.8083 1.6627 1.2067 O.2 1 <0> -0.5030 10 N2 1.9868 1.0927 3.3519 N.am 1 <0> -0.6648 11 H1 2.9421 1.3870 3.3813 H 1 <0> 0.4377 12 C7 1.4072 0.5862 4.4560 C.2 1 <0> 0.7016 13 O3 2.0529 0.4907 5.4818 O.2 1 <0> -0.5265 14 C8 -0.8742 0.8996 0.9086 C.3 1 <0> -0.0237 15 C9 -0.1848 0.1128 -0.2078 C.3 1 <0> -0.1534 16 C10 -0.9820 2.3712 0.5039 C.3 1 <0> -0.1514 17 C11 -2.0641 -0.1622 3.2958 C.3 1 <0> -0.0589 18 C12 -2.1374 -1.6125 2.8929 C.ar 1 <0> -0.0828 19 C13 -2.2571 -1.9540 1.5587 C.ar 1 <0> -0.1141 20 C14 -2.3204 -3.2844 1.1888 C.ar 1 <0> -0.0728 21 C15 -2.2723 -4.2731 2.1537 C.ar 1 <0> -0.1157 22 C16 -2.1578 -3.9315 3.4883 C.ar 1 <0> -0.0736 23 C17 -2.0906 -2.6012 3.8579 C.ar 1 <0> -0.1273 24 C18 -2.1059 -5.0094 4.5402 C.3 1 <0> -0.1186 25 C19 -2.4457 -3.6569 -0.2661 C.3 1 <0> -0.1190 26 H2 -3.0291 3.0954 7.1154 H 1 <0> 0.0753 27 H3 -2.1952 2.0913 8.3256 H 1 <0> 0.0675 28 H4 -1.2626 3.2098 7.3021 H 1 <0> 0.0647 29 H5 -1.8613 1.8761 5.2992 H 1 <0> 0.0501 30 H6 -2.7940 0.7577 6.3227 H 1 <0> 0.0572 31 H7 -1.4136 -0.8669 5.4062 H 1 <0> 0.0994 32 H8 0.2058 -1.0771 6.1146 H 1 <0> 0.1319 33 H9 -1.8723 0.4947 1.0756 H 1 <0> 0.0834 34 H10 -0.1080 -0.9356 0.0806 H 1 <0> 0.0528 35 H11 0.8134 0.5177 -0.3747 H 1 <0> 0.0742 36 H12 -0.7685 0.1956 -1.1246 H 1 <0> 0.0594 37 H13 -1.5657 2.4540 -0.4129 H 1 <0> 0.0606 38 H14 -1.4731 2.9318 1.2992 H 1 <0> 0.0504 39 H15 0.0162 2.7761 0.3369 H 1 <0> 0.0707 40 H16 -2.4852 -0.0407 4.2938 H 1 <0> 0.0932 41 H17 -2.6306 0.4410 2.5864 H 1 <0> 0.1184 42 H18 -2.2981 -1.1814 0.8052 H 1 <0> 0.1311 43 H19 -2.3244 -5.3125 1.8649 H 1 <0> 0.1242 44 H20 -2.0012 -2.3343 4.9005 H 1 <0> 0.1193 45 H21 -3.1174 -5.2399 4.8745 H 1 <0> 0.0738 46 H22 -1.6490 -5.9054 4.1201 H 1 <0> 0.0690 47 H23 -1.5136 -4.6624 5.3869 H 1 <0> 0.0673 48 H24 -3.4999 -3.7177 -0.5361 H 1 <0> 0.0737 49 H25 -1.9569 -2.8991 -0.8785 H 1 <0> 0.0696 50 H26 -1.9708 -4.6231 -0.4360 H 1 <0> 0.0682 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 4 5 1 10 4 31 1 11 4 32 1 12 5 12 am 13 5 6 1 14 6 7 2 15 6 17 1 16 7 8 1 17 7 14 1 18 8 9 2 19 8 10 am 20 10 11 1 21 10 12 am 22 12 13 2 23 14 15 1 24 14 16 1 25 14 33 1 26 15 34 1 27 15 35 1 28 15 36 1 29 16 37 1 30 16 38 1 31 16 39 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 23 ar 36 18 19 ar 37 19 20 ar 38 19 42 1 39 20 21 ar 40 20 25 1 41 21 22 ar 42 21 43 1 43 22 23 ar 44 22 24 1 45 23 44 1 46 24 45 1 47 24 46 1 48 24 47 1 49 25 48 1 50 25 49 1 51 25 50 1 @MOLECULE ZINC02020240 39 40 0 0 0 SMALL USER_CHARGES 2-(2-acetyl-5-methyl-phenyl)amino-2-(2,6-dichlorophenyl)-acetamide @ATOM 1 C1 -3.7535 2.0007 4.8363 C.3 1 <0> -0.1225 2 C2 -4.2888 2.3396 3.4689 C.ar 1 <0> 0.0003 3 C3 -5.4085 3.1494 3.3494 C.ar 1 <0> -0.1945 4 C4 -5.9086 3.4673 2.1072 C.ar 1 <0> -0.0196 5 C5 -5.2809 2.9763 0.9554 C.ar 1 <0> -0.2642 6 C6 -4.1488 2.1511 1.0814 C.ar 1 <0> 0.2909 7 C7 -3.6614 1.8426 2.3456 C.ar 1 <0> -0.2112 8 N1 -3.5194 1.6528 -0.0497 N.pl3 1 <0> -0.6987 9 C8 -2.4188 0.6955 0.0863 C.3 1 <0> 0.1624 10 H1 -2.6562 -0.0219 0.8718 H 1 <0> 0.1203 11 C9 -2.2236 -0.0339 -1.2179 C.ar 1 <0> -0.0909 12 C10 -2.1240 -1.4136 -1.2309 C.ar 1 <0> -0.0154 13 C11 -1.9490 -2.0830 -2.4291 C.ar 1 <0> -0.1012 14 C12 -1.8642 -1.3728 -3.6118 C.ar 1 <0> -0.0821 15 C13 -1.9584 0.0061 -3.5989 C.ar 1 <0> -0.1007 16 C14 -2.1381 0.6763 -2.4019 C.ar 1 <0> -0.0199 17 Cl1 -2.2559 2.4083 -2.3858 Cl 1 <0> -0.0167 18 Cl2 -2.2239 -2.3052 0.2553 Cl 1 <0> -0.0453 19 C15 -1.1537 1.4320 0.4442 C.2 1 <0> 0.5022 20 O1 -1.1699 2.6379 0.5731 O.2 1 <0> -0.5039 21 N2 -0.0044 0.7507 0.6211 N.am 1 <0> -0.8520 22 C16 -5.8032 3.3161 -0.3722 C.2 1 <0> 0.4025 23 O2 -5.2000 2.9732 -1.3673 O.2 1 <0> -0.4774 24 C17 -7.0892 4.0912 -0.5002 C.3 1 <0> -0.1893 25 H2 -3.0206 2.7500 5.1355 H 1 <0> 0.0770 26 H3 -4.5734 1.9873 5.5544 H 1 <0> 0.0723 27 H4 -3.2793 1.0197 4.8079 H 1 <0> 0.0673 28 H5 -5.8911 3.5325 4.2364 H 1 <0> 0.1256 29 H6 -6.7808 4.0983 2.0206 H 1 <0> 0.1330 30 H7 -2.7899 1.2131 2.4488 H 1 <0> 0.1170 31 H8 -3.8079 1.9382 -0.9307 H 1 <0> 0.4239 32 H9 -1.8746 -3.1604 -2.4397 H 1 <0> 0.1486 33 H10 -1.7239 -1.8955 -4.5464 H 1 <0> 0.1495 34 H11 -1.8913 0.5605 -4.5233 H 1 <0> 0.1472 35 H12 0.0085 -0.2137 0.5181 H 1 <0> 0.3989 36 H13 0.8107 1.2252 0.8476 H 1 <0> 0.4058 37 H14 -7.4504 4.2904 0.4108 H 1 <0> 0.0747 38 H15 -6.8991 5.0258 -1.0281 H 1 <0> 0.0930 39 H16 -7.8157 3.5002 -1.0579 H 1 <0> 0.0933 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 28 1 9 4 5 ar 10 4 29 1 11 5 6 ar 12 5 22 1 13 6 7 ar 14 6 8 1 15 7 30 1 16 8 9 1 17 8 31 1 18 9 10 1 19 9 11 1 20 9 19 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 12 18 1 25 13 14 ar 26 13 32 1 27 14 15 ar 28 14 33 1 29 15 16 ar 30 15 34 1 31 16 17 1 32 19 20 2 33 19 21 am 34 21 35 1 35 21 36 1 36 22 23 2 37 22 24 1 38 24 37 1 39 24 38 1 40 24 39 1 @MOLECULE ZINC35010620 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7160 0.9524 0.1307 C.3 1 <0> -0.1299 2 C2 0.7884 -0.5471 0.2621 C.2 1 <0> -0.1016 3 C3 0.8119 -1.1002 1.4494 C.2 1 <0> -0.1786 4 C4 0.6408 -0.2487 2.6809 C.3 1 <0> 0.0888 5 O1 -0.2918 -0.8727 3.5657 O.3 1 <0> -0.3005 6 C5 -0.5605 -0.2303 4.7306 C.ar 1 <0> 0.2032 7 C6 0.0536 0.9762 5.0154 C.ar 1 <0> -0.2448 8 C7 -0.2223 1.6319 6.2084 C.ar 1 <0> 0.2410 9 C8 -1.1169 1.0791 7.1221 C.ar 1 <0> -0.1516 10 C9 -1.7334 -0.1197 6.8488 C.ar 1 <0> -0.0091 11 C10 -1.4666 -0.7849 5.6476 C.ar 1 <0> -0.0828 12 C11 -2.1111 -2.0303 5.3572 C.1 1 <0> 0.2641 13 N1 -2.6225 -3.0182 5.1269 N.1 1 <0> -0.4206 14 N2 0.3983 2.8469 6.4925 N.pl3 1 <0> -0.6365 15 C12 0.7592 3.1527 7.7949 C.ar 1 <0> 0.5919 16 N3 0.6076 2.2360 8.7394 N.ar 1 <0> -0.5699 17 C13 0.9415 2.4920 9.9950 C.ar 1 <0> 0.2134 18 C14 1.4545 3.7345 10.3180 C.ar 1 <0> -0.2878 19 C15 1.6021 4.6779 9.3023 C.ar 1 <0> 0.4016 20 N4 1.2521 4.3523 8.0639 N.ar 1 <0> -0.6144 21 O2 2.1008 5.9082 9.5744 O.3 1 <0> -0.2968 22 C16 2.2203 6.8168 8.4780 C.3 1 <0> 0.0360 23 C17 0.8338 -1.4103 -0.9723 C.3 1 <0> -0.1217 24 H1 1.5332 1.4061 0.6915 H 1 <0> 0.0683 25 H2 0.7987 1.2295 -0.9202 H 1 <0> 0.0679 26 H3 -0.2362 1.3062 0.5259 H 1 <0> 0.0718 27 H4 0.9539 -2.1665 1.5457 H 1 <0> 0.1213 28 H5 1.6017 -0.1397 3.1837 H 1 <0> 0.0745 29 H6 0.2674 0.7344 2.3939 H 1 <0> 0.0752 30 H7 0.7481 1.4083 4.3101 H 1 <0> 0.1402 31 H8 -1.3268 1.5934 8.0483 H 1 <0> 0.1455 32 H9 -2.4264 -0.5452 7.5595 H 1 <0> 0.1444 33 H10 0.5776 3.4786 5.7786 H 1 <0> 0.4263 34 H11 0.8141 1.7387 10.7583 H 1 <0> 0.1814 35 H12 1.7343 3.9691 11.3344 H 1 <0> 0.1547 36 H13 2.8836 6.3919 7.7246 H 1 <0> 0.0627 37 H14 1.2370 6.9896 8.0405 H 1 <0> 0.0630 38 H15 2.6314 7.7620 8.8326 H 1 <0> 0.1024 39 H16 1.8712 -1.5687 -1.2670 H 1 <0> 0.0710 40 H17 0.3654 -2.3716 -0.7609 H 1 <0> 0.0671 41 H18 0.2976 -0.9151 -1.7819 H 1 <0> 0.0693 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 2 6 2 23 1 7 3 4 1 8 3 27 1 9 4 5 1 10 4 28 1 11 4 29 1 12 5 6 1 13 6 11 ar 14 6 7 ar 15 7 8 ar 16 7 30 1 17 8 9 ar 18 8 14 1 19 9 10 ar 20 9 31 1 21 10 11 ar 22 10 32 1 23 11 12 1 24 12 13 3 25 14 15 1 26 14 33 1 27 15 20 ar 28 15 16 ar 29 16 17 ar 30 17 18 ar 31 17 34 1 32 18 19 ar 33 18 35 1 34 19 20 ar 35 19 21 1 36 21 22 1 37 22 36 1 38 22 37 1 39 22 38 1 40 23 39 1 41 23 40 1 42 23 41 1 @MOLECULE ZINC35413513 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0180 1.4478 0.0172 C.3 1 <0> 0.0144 2 N1 -0.0026 -0.0210 0.0036 N.3 1 <0> -0.4993 3 C2 0.6825 -0.5680 1.1824 C.3 1 <0> 0.1005 4 C3 -0.0920 -0.2100 2.4246 C.2 1 <0> 0.3884 5 N2 0.3886 -0.6251 3.6256 N.am 1 <0> -0.6526 6 H1 1.2111 -1.1379 3.6628 H 1 <0> 0.4175 7 C4 -0.2694 -0.3292 4.7708 C.2 1 <0> 0.5533 8 O1 0.1502 -0.6944 5.8535 O.2 1 <0> -0.5106 9 C5 -1.5106 0.4509 4.6560 C.ar 1 <0> -0.1998 10 C6 -2.2629 0.8074 5.7728 C.ar 1 <0> -0.0427 11 C7 -3.4188 1.5392 5.6073 C.ar 1 <0> -0.1366 12 C8 -3.8369 1.9220 4.3399 C.ar 1 <0> -0.0729 13 C9 -3.1078 1.5793 3.2230 C.ar 1 <0> -0.1051 14 C10 -1.9330 0.8387 3.3648 C.ar 1 <0> 0.1495 15 N3 -1.1816 0.4836 2.2925 N.2 1 <0> -0.4804 16 C11 0.5852 -0.5443 -1.2368 C.3 1 <0> 0.0370 17 C12 -0.2863 -0.1627 -2.4056 C.2 1 <0> 0.5162 18 O2 -1.3455 0.3967 -2.2151 O.2 1 <0> -0.4863 19 N4 0.1113 -0.4431 -3.6625 N.am 1 <0> -0.5552 20 C13 1.3504 -1.1949 -3.9038 C.3 1 <0> 0.0986 21 C14 2.1119 -0.4922 -5.0354 C.3 1 <0> -0.1359 22 C15 1.2705 -0.5542 -6.3099 C.3 1 <0> -0.0787 23 C16 -0.1266 -0.0590 -6.0443 C.ar 1 <0> -0.1183 24 C17 -0.6534 -0.0273 -4.7613 C.ar 1 <0> 0.1531 25 C18 -1.9504 0.4258 -4.5508 C.ar 1 <0> -0.1575 26 C19 -2.7190 0.8423 -5.6196 C.ar 1 <0> -0.1035 27 C20 -2.1962 0.8086 -6.8992 C.ar 1 <0> -0.1396 28 C21 -0.9003 0.3672 -7.1106 C.ar 1 <0> -0.1022 29 H2 1.0506 1.7968 0.0146 H 1 <0> 0.0166 30 H3 -0.4958 1.8266 -0.8664 H 1 <0> 0.0831 31 H4 -0.4856 1.8100 0.9135 H 1 <0> 0.0967 32 H5 0.7471 -1.6525 1.0944 H 1 <0> 0.1119 33 H6 1.6864 -0.1482 1.2466 H 1 <0> 0.0732 34 H7 -1.9428 0.5122 6.7611 H 1 <0> 0.1376 35 H8 -4.0047 1.8171 6.4709 H 1 <0> 0.1341 36 H9 -4.7454 2.4952 4.2285 H 1 <0> 0.1355 37 H10 -3.4429 1.8827 2.2422 H 1 <0> 0.1423 38 H11 1.5810 -0.1225 -1.3732 H 1 <0> 0.0694 39 H12 0.6558 -1.6302 -1.1755 H 1 <0> 0.1108 40 H13 1.9588 -1.2040 -2.9994 H 1 <0> 0.0925 41 H14 1.1109 -2.2165 -4.1988 H 1 <0> 0.0808 42 H15 2.2889 0.5488 -4.7650 H 1 <0> 0.0730 43 H16 3.0645 -0.9952 -5.2018 H 1 <0> 0.0873 44 H17 1.7328 0.0673 -7.0768 H 1 <0> 0.0807 45 H18 1.2260 -1.5850 -6.6617 H 1 <0> 0.0781 46 H19 -2.3574 0.4519 -3.5508 H 1 <0> 0.1767 47 H20 -3.7271 1.1937 -5.4564 H 1 <0> 0.1242 48 H21 -2.7968 1.1350 -7.7353 H 1 <0> 0.1208 49 H22 -0.4961 0.3423 -8.1118 H 1 <0> 0.1237 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 16 1 7 3 32 1 8 3 33 1 9 3 4 1 10 4 15 2 11 4 5 1 12 5 6 1 13 5 7 am 14 7 8 2 15 7 9 1 16 9 10 ar 17 9 14 ar 18 10 34 1 19 10 11 ar 20 11 35 1 21 11 12 ar 22 12 36 1 23 12 13 ar 24 13 37 1 25 13 14 ar 26 14 15 1 27 16 17 1 28 16 38 1 29 16 39 1 30 17 18 2 31 17 19 am 32 19 24 1 33 19 20 1 34 20 21 1 35 20 40 1 36 20 41 1 37 21 22 1 38 21 42 1 39 21 43 1 40 22 23 1 41 22 44 1 42 22 45 1 43 23 28 ar 44 23 24 ar 45 24 25 ar 46 25 26 ar 47 25 46 1 48 26 27 ar 49 26 47 1 50 27 28 ar 51 27 48 1 52 28 49 1 @MOLECULE ZINC35413513 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0466 1.4620 0.0644 C.3 1 <0> -0.0509 2 N1 -0.0004 -0.0052 0.0067 N.4 1 <0> -0.3666 3 C2 -1.3691 -0.5384 0.0010 C.3 1 <0> 0.0820 4 C3 -2.0693 -0.1116 -1.2634 C.ar 1 <0> 0.3034 5 N2 -2.7358 1.0326 -1.2617 N.ar 1 <0> -0.6327 6 C4 -3.3723 1.4647 -2.3393 C.ar 1 <0> 0.4726 7 O1 -4.0490 2.6359 -2.3233 O.3 1 <0> -0.6412 8 C5 -3.3253 0.6690 -3.5075 C.ar 1 <0> -0.2137 9 C6 -3.9679 1.0470 -4.6922 C.ar 1 <0> -0.0350 10 C7 -3.8870 0.2385 -5.7875 C.ar 1 <0> -0.1658 11 C8 -3.1749 -0.9567 -5.7430 C.ar 1 <0> -0.0782 12 C9 -2.5379 -1.3535 -4.6049 C.ar 1 <0> -0.1344 13 C10 -2.5996 -0.5471 -3.4606 C.ar 1 <0> 0.1796 14 N3 -1.9867 -0.8875 -2.3175 N.ar 1 <0> -0.5905 15 C11 0.7204 -0.5188 1.1791 C.3 1 <0> -0.0276 16 C12 2.1584 -0.0720 1.1202 C.2 1 <0> 0.5028 17 O2 2.5724 0.5119 0.1411 O.2 1 <0> -0.5042 18 N4 2.9845 -0.3211 2.1556 N.am 1 <0> -0.5297 19 C13 2.5198 -1.1009 3.3110 C.3 1 <0> 0.0894 20 C14 2.9934 -0.3831 4.5817 C.3 1 <0> -0.1366 21 C15 4.5217 -0.3767 4.6049 C.3 1 <0> -0.0834 22 C16 5.0667 0.1507 3.3039 C.ar 1 <0> -0.1041 23 C17 4.3031 0.1543 2.1457 C.ar 1 <0> 0.1343 24 C18 4.8392 0.6386 0.9583 C.ar 1 <0> -0.1498 25 C19 6.1352 1.1139 0.9283 C.ar 1 <0> -0.1035 26 C20 6.8984 1.1081 2.0812 C.ar 1 <0> -0.1253 27 C21 6.3632 0.6358 3.2683 C.ar 1 <0> -0.1015 28 H1 0.9690 1.8576 0.0686 H 1 <0> 0.1245 29 H2 -0.5815 1.8431 -0.8056 H 1 <0> 0.1344 30 H3 -0.5618 1.7738 0.9729 H 1 <0> 0.1211 31 H4 -1.3352 -1.6269 0.0478 H 1 <0> 0.1422 32 H5 -1.9123 -0.1543 0.8645 H 1 <0> 0.1444 33 H6 -4.5239 1.9718 -4.7383 H 1 <0> 0.1297 34 H7 -4.3825 0.5295 -6.7019 H 1 <0> 0.1210 35 H8 -3.1266 -1.5797 -6.6239 H 1 <0> 0.1227 36 H9 -1.9895 -2.2837 -4.5853 H 1 <0> 0.1265 37 H10 0.2573 -0.1340 2.0877 H 1 <0> 0.1607 38 H11 0.6783 -1.6080 1.1830 H 1 <0> 0.1628 39 H12 1.4314 -1.1589 3.3036 H 1 <0> 0.0957 40 H13 2.9440 -2.1043 3.2739 H 1 <0> 0.0927 41 H14 2.6238 0.6423 4.5811 H 1 <0> 0.0770 42 H15 2.6170 -0.9083 5.4596 H 1 <0> 0.0947 43 H16 4.8663 0.2566 5.4224 H 1 <0> 0.0864 44 H17 4.8834 -1.3930 4.7608 H 1 <0> 0.0830 45 H18 4.2419 0.6427 0.0585 H 1 <0> 0.1738 46 H19 6.5523 1.4894 0.0056 H 1 <0> 0.1288 47 H20 7.9119 1.4806 2.0583 H 1 <0> 0.1263 48 H21 6.9630 0.6330 4.1665 H 1 <0> 0.1293 49 H22 0.4765 -0.2938 -0.8344 H 1 <0> 0.4330 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 15 1 7 2 49 1 8 3 31 1 9 3 32 1 10 3 4 1 11 4 14 ar 12 4 5 ar 13 5 6 ar 14 6 7 1 15 6 8 ar 16 8 9 ar 17 8 13 ar 18 9 33 1 19 9 10 ar 20 10 34 1 21 10 11 ar 22 11 35 1 23 11 12 ar 24 12 36 1 25 12 13 ar 26 13 14 ar 27 15 16 1 28 15 37 1 29 15 38 1 30 16 17 2 31 16 18 am 32 18 23 1 33 18 19 1 34 19 20 1 35 19 39 1 36 19 40 1 37 20 21 1 38 20 41 1 39 20 42 1 40 21 22 1 41 21 43 1 42 21 44 1 43 22 27 ar 44 22 23 ar 45 23 24 ar 46 24 25 ar 47 24 45 1 48 25 26 ar 49 25 46 1 50 26 27 ar 51 26 47 1 52 27 48 1 @MOLECULE ZINC03580965 51 53 0 0 0 SMALL USER_CHARGES 6-benzyl-1-(benzyloxymethyl)-5-isopropyl-pyrimidine-2,4-dione @ATOM 1 C1 0.9985 1.1636 0.0545 C.3 1 <0> -0.1537 2 C2 0.0437 1.4550 1.2139 C.3 1 <0> -0.0241 3 C3 -1.1982 0.5704 1.0865 C.3 1 <0> -0.1515 4 C4 -0.3661 2.9047 1.1750 C.2 1 <0> -0.2412 5 C5 -0.1386 3.7086 2.2357 C.2 1 <0> 0.1948 6 N1 -0.5120 5.0239 2.1815 N.am 1 <0> -0.5420 7 C6 -1.1137 5.5208 1.0855 C.2 1 <0> 0.7014 8 O1 -1.4413 6.6914 1.0603 O.2 1 <0> -0.5250 9 N2 -1.3575 4.7405 0.0162 N.am 1 <0> -0.6649 10 H1 -1.8056 5.1265 -0.7902 H 1 <0> 0.4378 11 C7 -0.9999 3.4404 0.0280 C.2 1 <0> 0.5587 12 O2 -1.2198 2.7337 -0.9391 O.2 1 <0> -0.5025 13 C8 -0.2598 5.8977 3.3299 C.3 1 <0> 0.2662 14 O3 -1.4864 6.1419 4.0212 O.3 1 <0> -0.3604 15 C9 -1.8847 5.0804 4.8909 C.3 1 <0> 0.0906 16 C10 -3.1835 5.4429 5.5639 C.ar 1 <0> -0.0959 17 C11 -3.1719 6.1121 6.7735 C.ar 1 <0> -0.0967 18 C12 -4.3632 6.4489 7.3884 C.ar 1 <0> -0.1221 19 C13 -5.5660 6.1077 6.7989 C.ar 1 <0> -0.1095 20 C14 -5.5776 5.4334 5.5921 C.ar 1 <0> -0.1215 21 C15 -4.3863 5.1013 4.9746 C.ar 1 <0> -0.0958 22 C16 0.5289 3.1614 3.4710 C.3 1 <0> -0.0597 23 C17 2.0235 3.3016 3.3383 C.ar 1 <0> -0.0917 24 C18 2.7638 2.2891 2.7572 C.ar 1 <0> -0.1067 25 C19 4.1342 2.4199 2.6311 C.ar 1 <0> -0.1129 26 C20 4.7655 3.5587 3.0952 C.ar 1 <0> -0.1127 27 C21 4.0258 4.5687 3.6816 C.ar 1 <0> -0.1133 28 C22 2.6548 4.4402 3.8029 C.ar 1 <0> -0.1199 29 H2 1.2949 0.1150 0.0826 H 1 <0> 0.0597 30 H3 1.8832 1.7938 0.1453 H 1 <0> 0.0528 31 H4 0.4977 1.3743 -0.8904 H 1 <0> 0.0743 32 H5 0.5445 1.2442 2.1588 H 1 <0> 0.0836 33 H6 -0.9018 -0.4782 1.1147 H 1 <0> 0.0608 34 H7 -1.8784 0.7780 1.9125 H 1 <0> 0.0506 35 H8 -1.6990 0.7812 0.1416 H 1 <0> 0.0707 36 H9 0.4478 5.4159 4.0047 H 1 <0> 0.0999 37 H10 0.1560 6.8435 2.9825 H 1 <0> 0.1340 38 H11 -2.0184 4.1668 4.3116 H 1 <0> 0.0596 39 H12 -1.1156 4.9220 5.6468 H 1 <0> 0.0665 40 H13 -2.2321 6.3751 7.2361 H 1 <0> 0.1241 41 H14 -4.3542 6.9754 8.3314 H 1 <0> 0.1259 42 H15 -6.4967 6.3675 7.2812 H 1 <0> 0.1249 43 H16 -6.5173 5.1665 5.1317 H 1 <0> 0.1251 44 H17 -4.3953 4.5745 4.0318 H 1 <0> 0.1195 45 H18 0.1880 3.7170 4.3446 H 1 <0> 0.0929 46 H19 0.2716 2.1086 3.5869 H 1 <0> 0.1190 47 H20 2.2711 1.3976 2.3983 H 1 <0> 0.1316 48 H21 4.7121 1.6306 2.1734 H 1 <0> 0.1269 49 H22 5.8366 3.6592 3.0001 H 1 <0> 0.1252 50 H23 4.5191 5.4583 4.0445 H 1 <0> 0.1262 51 H24 2.0770 5.2293 4.2610 H 1 <0> 0.1202 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 4 1 7 2 32 1 8 3 33 1 9 3 34 1 10 3 35 1 11 4 11 1 12 4 5 2 13 5 6 1 14 5 22 1 15 6 7 am 16 6 13 1 17 7 8 2 18 7 9 am 19 9 10 1 20 9 11 am 21 11 12 2 22 13 14 1 23 13 36 1 24 13 37 1 25 14 15 1 26 15 16 1 27 15 38 1 28 15 39 1 29 16 21 ar 30 16 17 ar 31 17 18 ar 32 17 40 1 33 18 19 ar 34 18 41 1 35 19 20 ar 36 19 42 1 37 20 21 ar 38 20 43 1 39 21 44 1 40 22 23 1 41 22 45 1 42 22 46 1 43 23 28 ar 44 23 24 ar 45 24 25 ar 46 24 47 1 47 25 26 ar 48 25 48 1 49 26 27 ar 50 26 49 1 51 27 28 ar 52 27 50 1 53 28 51 1 @MOLECULE ZINC03832004 36 38 0 0 0 SMALL USER_CHARGES ethyl-methyl-nitro-BLAHone @ATOM 1 C1 -2.1844 6.2346 0.5797 C.3 1 <0> -0.1780 2 C2 -2.7305 4.8562 0.9574 C.3 1 <0> 0.1366 3 N1 -2.3798 3.8893 -0.0860 N.pl3 1 <0> -0.5935 4 C3 -3.2406 3.6709 -1.1686 C.ar 1 <0> 0.1495 5 C4 -3.5166 4.7240 -2.0316 C.ar 1 <0> -0.0435 6 C5 -4.3325 4.5265 -3.1293 C.ar 1 <0> -0.0452 7 C6 -4.8744 3.2784 -3.3727 C.ar 1 <0> -0.0338 8 C7 -4.6156 2.2299 -2.5110 C.ar 1 <0> -0.1266 9 C8 -3.8111 2.4243 -1.3937 C.ar 1 <0> 0.1909 10 N2 -3.6166 1.3645 -0.5078 N.am 1 <0> -0.5458 11 C9 -2.4920 1.0475 0.1153 C.2 1 <0> 0.5768 12 O1 -2.5137 0.0634 0.8289 O.2 1 <0> -0.5129 13 C10 -1.2242 1.7758 0.0174 C.ar 1 <0> -0.2055 14 C11 -1.1933 3.1797 -0.0139 C.ar 1 <0> 0.4117 15 N3 -0.0363 3.8236 -0.0005 N.ar 1 <0> -0.4977 16 C12 1.1164 3.1826 0.0083 C.ar 1 <0> 0.1523 17 C13 1.1668 1.8007 0.0006 C.ar 1 <0> -0.1897 18 C14 -0.0126 1.0758 0.0080 C.ar 1 <0> 0.0010 19 C15 -4.7778 0.5127 -0.2391 C.3 1 <0> 0.0644 20 N4 -4.6271 5.6522 -4.0443 N.pl3 1 <0> 0.0291 21 O2 -5.3469 5.4786 -5.0114 O.2 1 <0> -0.1521 22 O3 -4.1498 6.7521 -3.8300 O.3 1 <0> -0.1555 23 H1 -2.4453 6.9539 1.3559 H 1 <0> 0.0679 24 H2 -1.1000 6.1818 0.4829 H 1 <0> 0.0754 25 H3 -2.6189 6.5501 -0.3689 H 1 <0> 0.0571 26 H4 -3.8149 4.9090 1.0541 H 1 <0> 0.0785 27 H5 -2.2960 4.5407 1.9059 H 1 <0> 0.0783 28 H6 -3.0924 5.6994 -1.8441 H 1 <0> 0.1659 29 H7 -5.5010 3.1224 -4.2384 H 1 <0> 0.1649 30 H8 -5.0399 1.2560 -2.7058 H 1 <0> 0.1595 31 H9 2.0371 3.7469 0.0222 H 1 <0> 0.1694 32 H10 2.1189 1.2909 -0.0114 H 1 <0> 0.1501 33 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.1488 34 H12 -4.8017 -0.3065 -0.9577 H 1 <0> 0.0729 35 H13 -4.7059 0.1083 0.7706 H 1 <0> 0.0968 36 H14 -5.6899 1.1025 -0.3301 H 1 <0> 0.0820 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 14 1 9 3 4 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 28 1 14 6 7 ar 15 6 20 1 16 7 8 ar 17 7 29 1 18 8 9 ar 19 8 30 1 20 9 10 1 21 10 11 am 22 10 19 1 23 11 12 2 24 11 13 1 25 13 18 ar 26 13 14 ar 27 14 15 ar 28 15 16 ar 29 16 17 ar 30 16 31 1 31 17 18 ar 32 17 32 1 33 18 33 1 34 19 34 1 35 19 35 1 36 19 36 1 37 20 21 2 38 20 22 1 @MOLECULE ZINC00538635 49 51 0 0 0 SMALL USER_CHARGES [5-(3,5-dichlorophenyl)sulfanyl-4-isopropyl-1-(4-pyridylmethyl)imidazol-2-yl]methyl aminoformate @ATOM 1 C1 -0.6846 -0.6788 0.8351 C.3 1 <0> -0.1410 2 C2 -0.0102 -0.0098 -0.3642 C.3 1 <0> -0.0217 3 C3 -0.7773 -0.3592 -1.6411 C.3 1 <0> -0.1401 4 C4 -0.0101 1.4848 -0.1713 C.2 1 <0> 0.1027 5 C5 1.0859 2.2683 -0.0281 C.2 1 <0> -0.0848 6 N1 0.6345 3.5545 0.1201 N.pl3 1 <0> -0.4256 7 C6 -0.7251 3.5097 0.0618 C.2 1 <0> 0.2363 8 N2 -1.0953 2.2721 -0.1173 N.2 1 <0> -0.4499 9 C7 -1.6487 4.6947 0.1782 C.3 1 <0> 0.1731 10 O1 -1.8929 5.2495 -1.1412 O.3 1 <0> -0.3619 11 C8 -2.7043 6.3216 -1.2129 C.2 1 <0> 0.6529 12 O2 -3.1949 6.7810 -0.2006 O.2 1 <0> -0.5688 13 N3 -2.9723 6.8851 -2.4075 N.am 1 <0> -0.8221 14 C9 1.4593 4.7510 0.3053 C.3 1 <0> 0.1368 15 C10 1.7957 5.3424 -1.0394 C.ar 1 <0> -0.0729 16 C11 2.9405 4.9548 -1.7188 C.ar 1 <0> -0.1463 17 C12 3.2142 5.5157 -2.9519 C.ar 1 <0> 0.1014 18 N4 2.4065 6.4158 -3.4777 N.ar 1 <0> -0.4726 19 C13 1.3118 6.8114 -2.8581 C.ar 1 <0> 0.1012 20 C14 0.9707 6.2911 -1.6240 C.ar 1 <0> -0.1425 21 S1 2.7660 1.7372 -0.0315 S.3 1 <0> 0.1054 22 C15 3.1346 1.4778 1.6719 C.ar 1 <0> -0.0966 23 C16 2.2025 1.8168 2.6454 C.ar 1 <0> -0.1102 24 C17 2.4921 1.6064 3.9802 C.ar 1 <0> -0.0047 25 C18 3.7137 1.0701 4.3486 C.ar 1 <0> -0.1048 26 C19 4.6462 0.7368 3.3817 C.ar 1 <0> -0.0045 27 C20 4.3601 0.9391 2.0449 C.ar 1 <0> -0.0843 28 Cl1 6.1767 0.0635 3.8486 Cl 1 <0> -0.0440 29 Cl2 1.3252 2.0218 5.1966 Cl 1 <0> -0.0475 30 H1 -1.7116 -0.3233 0.9194 H 1 <0> 0.0635 31 H2 -0.6847 -1.7598 0.6956 H 1 <0> 0.0636 32 H3 -0.1381 -0.4299 1.7448 H 1 <0> 0.0507 33 H4 1.0168 -0.3653 -0.4485 H 1 <0> 0.0920 34 H5 -0.2514 0.0492 -2.5041 H 1 <0> 0.0530 35 H6 -0.8477 -1.4426 -1.7377 H 1 <0> 0.0624 36 H7 -1.7793 0.0670 -1.5911 H 1 <0> 0.0643 37 H8 -2.5935 4.3770 0.6193 H 1 <0> 0.1131 38 H9 -1.1887 5.4530 0.8118 H 1 <0> 0.0915 39 H10 -2.5806 6.5184 -3.2156 H 1 <0> 0.4101 40 H11 -3.5568 7.6575 -2.4592 H 1 <0> 0.4293 41 H12 0.9097 5.4832 0.8969 H 1 <0> 0.1102 42 H13 2.3792 4.4815 0.8241 H 1 <0> 0.1115 43 H14 3.6082 4.2214 -1.2913 H 1 <0> 0.1414 44 H15 4.1021 5.2167 -3.4891 H 1 <0> 0.1609 45 H16 0.6745 7.5509 -3.3201 H 1 <0> 0.1576 46 H17 0.0732 6.6196 -1.1211 H 1 <0> 0.1296 47 H18 1.2511 2.2400 2.3588 H 1 <0> 0.1352 48 H19 3.9396 0.9111 5.3927 H 1 <0> 0.1492 49 H20 5.0880 0.6785 1.2908 H 1 <0> 0.1479 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 4 1 7 2 33 1 8 3 34 1 9 3 35 1 10 3 36 1 11 4 8 1 12 4 5 2 13 5 6 1 14 5 21 1 15 6 7 1 16 6 14 1 17 7 8 2 18 7 9 1 19 9 10 1 20 9 37 1 21 9 38 1 22 10 11 1 23 11 12 2 24 11 13 am 25 13 39 1 26 13 40 1 27 14 15 1 28 14 41 1 29 14 42 1 30 15 20 ar 31 15 16 ar 32 16 17 ar 33 16 43 1 34 17 18 ar 35 17 44 1 36 18 19 ar 37 19 20 ar 38 19 45 1 39 20 46 1 40 21 22 1 41 22 27 ar 42 22 23 ar 43 23 24 ar 44 23 47 1 45 24 25 ar 46 24 29 1 47 25 26 ar 48 25 48 1 49 26 27 ar 50 26 28 1 51 27 49 1 @MOLECULE ZINC00538635 50 52 0 0 0 SMALL USER_CHARGES [5-(3,5-dichlorophenyl)sulfanyl-4-isopropyl-1-(4-pyridylmethyl)imidazol-2-yl]methyl aminoformate @ATOM 1 C1 -0.6846 -0.6788 0.8351 C.3 1 <0> -0.1569 2 C2 -0.0102 -0.0098 -0.3642 C.3 1 <0> -0.0459 3 C3 -0.7773 -0.3592 -1.6411 C.3 1 <0> -0.1559 4 C4 -0.0101 1.4848 -0.1713 C.2 1 <0> 0.1324 5 C5 1.0859 2.2683 -0.0281 C.2 1 <0> -0.0305 6 N1 0.6345 3.5545 0.1201 N.pl3 1 <0> -0.3664 7 C6 -0.7251 3.5097 0.0618 C.cat 1 <0> 0.3190 8 C7 -1.6487 4.6947 0.1782 C.3 1 <0> 0.1370 9 O1 -1.8929 5.2495 -1.1412 O.3 1 <0> -0.3664 10 C8 -2.7043 6.3216 -1.2129 C.2 1 <0> 0.6562 11 O2 -3.1949 6.7810 -0.2006 O.2 1 <0> -0.5527 12 N2 -2.9723 6.8851 -2.4075 N.am 1 <0> -0.8112 13 C9 1.4593 4.7510 0.3053 C.3 1 <0> 0.1279 14 C10 1.7957 5.3424 -1.0394 C.ar 1 <0> -0.0967 15 C11 2.9405 4.9548 -1.7188 C.ar 1 <0> -0.1414 16 C12 3.2142 5.5157 -2.9519 C.ar 1 <0> 0.1112 17 N3 2.4065 6.4158 -3.4777 N.ar 1 <0> -0.4586 18 C13 1.3118 6.8114 -2.8581 C.ar 1 <0> 0.1095 19 C14 0.9707 6.2911 -1.6240 C.ar 1 <0> -0.1419 20 S1 2.7660 1.7372 -0.0315 S.3 1 <0> 0.1625 21 C15 3.1346 1.4778 1.6719 C.ar 1 <0> -0.1174 22 C16 2.2025 1.8168 2.6454 C.ar 1 <0> -0.1163 23 C17 2.4921 1.6064 3.9802 C.ar 1 <0> -0.0047 24 C18 3.7137 1.0701 4.3486 C.ar 1 <0> -0.0887 25 C19 4.6462 0.7368 3.3817 C.ar 1 <0> -0.0008 26 C20 4.3601 0.9391 2.0449 C.ar 1 <0> -0.0718 27 Cl1 6.1767 0.0635 3.8486 Cl 1 <0> -0.0239 28 Cl2 1.3252 2.0218 5.1966 Cl 1 <0> -0.0361 29 H1 -1.7116 -0.3233 0.9194 H 1 <0> 0.0607 30 H2 -0.6847 -1.7598 0.6956 H 1 <0> 0.0910 31 H3 -0.1381 -0.4299 1.7448 H 1 <0> 0.0673 32 H4 1.0168 -0.3653 -0.4485 H 1 <0> 0.1291 33 H5 -0.2514 0.0492 -2.5041 H 1 <0> 0.0713 34 H6 -0.8477 -1.4426 -1.7377 H 1 <0> 0.0910 35 H7 -1.7793 0.0670 -1.5911 H 1 <0> 0.0571 36 H8 -2.5935 4.3770 0.6193 H 1 <0> 0.1357 37 H9 -1.1887 5.4530 0.8118 H 1 <0> 0.1299 38 H10 -2.5806 6.5184 -3.2156 H 1 <0> 0.4138 39 H11 -3.5568 7.6575 -2.4592 H 1 <0> 0.4384 40 H12 0.9097 5.4832 0.8969 H 1 <0> 0.1355 41 H13 2.3792 4.4815 0.8241 H 1 <0> 0.1400 42 H14 3.6082 4.2214 -1.2913 H 1 <0> 0.1462 43 H15 4.1021 5.2167 -3.4891 H 1 <0> 0.1689 44 H16 0.6745 7.5509 -3.3201 H 1 <0> 0.1645 45 H17 0.0732 6.6196 -1.1211 H 1 <0> 0.1326 46 H18 1.2511 2.2400 2.3588 H 1 <0> 0.1245 47 H19 3.9396 0.9111 5.3927 H 1 <0> 0.1574 48 H20 5.0880 0.6785 1.2908 H 1 <0> 0.1548 49 N4 -1.0951 2.2722 -0.1173 N.pl3 1 <0> -0.4633 50 H21 -2.0662 1.9502 -0.2036 H 1 <0> 0.4820 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 4 1 7 2 32 1 8 3 33 1 9 3 34 1 10 3 35 1 11 4 5 2 12 4 49 1 13 5 6 1 14 5 20 1 15 6 7 1 16 6 13 1 17 7 8 1 18 7 49 2 19 8 9 1 20 8 36 1 21 8 37 1 22 9 10 1 23 10 11 2 24 10 12 am 25 12 38 1 26 12 39 1 27 13 14 1 28 13 40 1 29 13 41 1 30 14 19 ar 31 14 15 ar 32 15 16 ar 33 15 42 1 34 16 17 ar 35 16 43 1 36 17 18 ar 37 18 19 ar 38 18 44 1 39 19 45 1 40 20 21 1 41 21 26 ar 42 21 22 ar 43 22 23 ar 44 22 46 1 45 23 24 ar 46 23 28 1 47 24 25 ar 48 24 47 1 49 25 26 ar 50 25 27 1 51 26 48 1 52 49 50 1 @MOLECULE ZINC58638856 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3814 0.0096 C.ar 1 <0> -0.3042 2 C2 1.1794 2.0768 0.0020 C.ar 1 <0> 0.0053 3 C3 2.3645 1.3401 -0.0133 C.ar 1 <0> -0.2843 4 C4 3.6820 1.9999 -0.0218 C.2 1 <0> 0.4106 5 C5 4.8272 1.1821 -0.0367 C.2 1 <0> -0.4661 6 C6 4.6945 -0.1724 -0.0429 C.2 1 <0> 0.4855 7 O1 5.8090 -0.9354 -0.0573 O.3 1 <0> -0.7009 8 N1 3.4813 -0.7853 -0.0347 N.pl3 1 <0> -0.2918 9 C7 2.3085 -0.0645 -0.0204 C.ar 1 <0> 0.3775 10 N2 1.1332 -0.6784 -0.0133 N.ar 1 <0> -0.5131 11 C8 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1393 12 O2 3.4223 -2.2000 -0.0414 O.3 1 <0> -0.6554 13 C9 6.1992 1.8055 -0.0464 C.3 1 <0> 0.0310 14 C10 6.3666 2.7333 1.1747 C.3 1 <0> -0.1115 15 C11 7.2015 3.9220 0.6369 C.3 1 <0> -0.1174 16 C12 6.6326 4.1214 -0.7899 C.3 1 <0> -0.1106 17 C13 6.3683 2.6881 -1.2955 C.3 1 <0> -0.1031 18 O3 3.7771 3.2171 -0.0164 O.2 1 <0> -0.6018 19 H1 -0.9564 1.9136 0.0259 H 1 <0> 0.1063 20 H2 1.1954 3.1567 0.0072 H 1 <0> 0.1188 21 H3 -0.9333 -0.5439 0.0081 H 1 <0> 0.1305 22 H4 6.9626 1.0277 -0.0327 H 1 <0> 0.0623 23 H5 5.3949 3.0784 1.5277 H 1 <0> 0.0725 24 H6 6.9033 2.2204 1.9728 H 1 <0> 0.0369 25 H7 7.0414 4.8126 1.2445 H 1 <0> 0.0445 26 H8 8.2599 3.6645 0.5983 H 1 <0> 0.0466 27 H9 5.7038 4.6907 -0.7542 H 1 <0> 0.0691 28 H10 7.3634 4.6214 -1.4255 H 1 <0> 0.0345 29 H11 7.2143 2.3390 -1.8875 H 1 <0> 0.0326 30 H12 5.4581 2.6654 -1.8947 H 1 <0> 0.0563 @BOND 1 1 11 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 9 ar 7 3 4 1 8 4 5 1 9 4 18 2 10 5 6 2 11 5 13 1 12 6 7 1 13 6 8 1 14 8 9 1 15 8 12 1 16 9 10 ar 17 10 11 ar 18 11 21 1 19 13 17 1 20 13 14 1 21 13 22 1 22 14 15 1 23 14 23 1 24 14 24 1 25 15 16 1 26 15 25 1 27 15 26 1 28 16 17 1 29 16 27 1 30 16 28 1 31 17 29 1 32 17 30 1 @MOLECULE ZINC00593585 56 60 0 0 0 SMALL USER_CHARGES ethyl-methyl-[2-[(1-oxido-4-quinolyl)oxy]ethyl]BLAHone @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1708 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1369 3 N1 -0.7487 3.0441 1.2749 N.pl3 1 <0> -0.5798 4 C3 0.2859 3.7602 1.8751 C.ar 1 <0> 0.3605 5 C4 1.0855 4.6230 1.1230 C.ar 1 <0> 0.0912 6 C5 2.0611 5.3732 1.7707 C.ar 1 <0> -0.0831 7 C6 2.2291 5.2050 3.1384 C.ar 1 <0> -0.1532 8 C7 1.4302 4.3018 3.8088 C.ar 1 <0> 0.1110 9 N2 0.4996 3.6168 3.1723 N.ar 1 <0> -0.4744 10 N3 0.9366 4.7449 -0.2572 N.am 1 <0> -0.5375 11 C8 -0.2034 4.7683 -0.9324 C.2 1 <0> 0.5764 12 O1 -0.1306 4.9139 -2.1372 O.2 1 <0> -0.5237 13 C9 -1.5439 4.6346 -0.3558 C.ar 1 <0> -0.1969 14 C10 -1.7981 3.7336 0.6914 C.ar 1 <0> 0.4215 15 N4 -3.0344 3.5515 1.1298 N.ar 1 <0> -0.4952 16 C11 -4.0539 4.2293 0.6392 C.ar 1 <0> 0.1616 17 C12 -3.8750 5.1673 -0.3610 C.ar 1 <0> -0.1639 18 C13 -2.6074 5.3816 -0.8744 C.ar 1 <0> 0.0078 19 C14 -5.0503 5.9500 -0.8875 C.3 1 <0> -0.0684 20 C15 -5.6794 5.1976 -2.0618 C.3 1 <0> 0.0542 21 O2 -6.7938 5.9398 -2.5610 O.3 1 <0> -0.2919 22 C16 -7.4680 5.4071 -3.6110 C.ar 1 <0> 0.1987 23 C17 -7.0817 4.2026 -4.1686 C.ar 1 <0> -0.2467 24 C18 -7.7956 3.6784 -5.2402 C.ar 1 <0> 0.1477 25 N5 -8.8303 4.3020 -5.7536 N.ar 1 <0> -0.1403 26 C19 -9.2546 5.4739 -5.2669 C.ar 1 <0> 0.1296 27 C20 -8.5830 6.0693 -4.1717 C.ar 1 <0> -0.0824 28 C21 -9.0332 7.2976 -3.6654 C.ar 1 <0> -0.0772 29 C22 -10.1119 7.9051 -4.2331 C.ar 1 <0> -0.1082 30 C23 -10.7746 7.3220 -5.3110 C.ar 1 <0> -0.0816 31 C24 -10.3643 6.1311 -5.8264 C.ar 1 <0> -0.0911 32 O3 -9.5135 3.7207 -6.8492 O.3 1 <0> -0.5505 33 C25 2.1677 4.8596 -1.0429 C.3 1 <0> 0.0583 34 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0733 35 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0542 36 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0537 37 H4 -1.7514 1.2020 1.2746 H 1 <0> 0.0840 38 H5 -0.2017 1.2182 2.1499 H 1 <0> 0.0844 39 H6 2.6751 6.0715 1.2214 H 1 <0> 0.1468 40 H7 2.9760 5.7747 3.6713 H 1 <0> 0.1484 41 H8 1.5689 4.1531 4.8695 H 1 <0> 0.1672 42 H9 -5.0461 4.0485 1.0255 H 1 <0> 0.1689 43 H10 -2.4432 6.1083 -1.6563 H 1 <0> 0.1500 44 H11 -5.7897 6.0717 -0.0960 H 1 <0> 0.0960 45 H12 -4.7127 6.9305 -1.2232 H 1 <0> 0.0932 46 H13 -4.9399 5.0759 -2.8533 H 1 <0> 0.0768 47 H14 -6.0169 4.2171 -1.7260 H 1 <0> 0.0772 48 H15 -6.2313 3.6689 -3.7706 H 1 <0> 0.1661 49 H16 -7.4873 2.7346 -5.6652 H 1 <0> 0.1863 50 H17 -8.5270 7.7591 -2.8304 H 1 <0> 0.1478 51 H18 -10.4582 8.8506 -3.8425 H 1 <0> 0.1396 52 H19 -11.6276 7.8229 -5.7443 H 1 <0> 0.1421 53 H20 -10.8896 5.6924 -6.6618 H 1 <0> 0.1571 54 H21 1.9171 4.9487 -2.1000 H 1 <0> 0.1066 55 H22 2.7207 5.7435 -0.7249 H 1 <0> 0.0714 56 H23 2.7813 3.9721 -0.8885 H 1 <0> 0.0706 @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 14 1 9 3 4 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 10 1 14 6 7 ar 15 6 39 1 16 7 8 ar 17 7 40 1 18 8 9 ar 19 8 41 1 20 10 11 am 21 10 33 1 22 11 12 2 23 11 13 1 24 13 18 ar 25 13 14 ar 26 14 15 ar 27 15 16 ar 28 16 17 ar 29 16 42 1 30 17 18 ar 31 17 19 1 32 18 43 1 33 19 20 1 34 19 44 1 35 19 45 1 36 20 21 1 37 20 46 1 38 20 47 1 39 21 22 1 40 22 27 ar 41 22 23 ar 42 23 24 ar 43 23 48 1 44 24 25 ar 45 24 49 1 46 25 26 ar 47 25 32 1 48 26 31 ar 49 26 27 ar 50 27 28 ar 51 28 29 ar 52 28 50 1 53 29 30 ar 54 29 51 1 55 30 31 ar 56 30 52 1 57 31 53 1 58 33 54 1 59 33 55 1 60 33 56 1 @MOLECULE ZINC06069063 40 41 0 0 0 SMALL USER_CHARGES N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methyl-furan-3-carbothioamide @ATOM 1 C1 5.2911 1.4713 7.1965 C.3 1 <0> -0.1498 2 C2 5.1422 0.0101 6.8589 C.2 1 <0> 0.1375 3 C3 4.1342 -0.5403 6.1220 C.2 1 <0> -0.2401 4 C4 4.4203 -1.9818 6.0747 C.2 1 <0> -0.1930 5 C5 5.5569 -2.1554 6.7665 C.2 1 <0> -0.0253 6 O1 5.9751 -0.9677 7.2309 O.3 1 <0> -0.1718 7 C6 2.9948 0.1615 5.5080 C.2 1 <0> 0.4222 8 S1 2.8366 1.8568 5.6870 S.2 1 <0> -0.5407 9 N1 2.0765 -0.5306 4.8052 N.pl3 1 <0> -0.6005 10 C7 1.0415 0.1453 4.1511 C.ar 1 <0> 0.1467 11 C8 0.3446 1.1523 4.8074 C.ar 1 <0> -0.0948 12 C9 -0.6773 1.8203 4.1613 C.ar 1 <0> -0.0648 13 C10 -1.0060 1.4925 2.8586 C.ar 1 <0> -0.0583 14 C11 -0.3161 0.4833 2.2000 C.ar 1 <0> 0.1462 15 C12 0.7097 -0.1888 2.8454 C.ar 1 <0> -0.1992 16 O2 -0.6430 0.1587 0.9212 O.3 1 <0> -0.2937 17 C13 0.1125 -0.8851 0.3035 C.3 1 <0> 0.0886 18 C14 -0.3882 -1.1041 -1.1010 C.2 1 <0> -0.1784 19 C15 0.4641 -1.2771 -2.0807 C.2 1 <0> -0.1035 20 C16 1.9280 -1.4712 -1.7804 C.3 1 <0> -0.1314 21 C17 -0.0195 -1.2820 -3.5080 C.3 1 <0> -0.1227 22 Cl1 -2.2863 2.3395 2.0480 Cl 1 <0> -0.0492 23 H1 4.4569 2.0364 6.7553 H 1 <0> 0.1651 24 H2 6.2427 1.8461 6.7915 H 1 <0> 0.0871 25 H3 5.2824 1.5979 8.2892 H 1 <0> 0.0869 26 H4 3.8362 -2.7448 5.5817 H 1 <0> 0.1576 27 H5 6.0533 -3.1009 6.9282 H 1 <0> 0.2124 28 H6 2.1410 -1.6271 4.7460 H 1 <0> 0.4398 29 H7 0.6019 1.4127 5.8235 H 1 <0> 0.1566 30 H8 -1.2177 2.6031 4.6729 H 1 <0> 0.1485 31 H9 1.2498 -0.9714 2.3334 H 1 <0> 0.1388 32 H10 1.1747 -0.6007 0.2739 H 1 <0> 0.0721 33 H11 -0.0026 -1.8132 0.8827 H 1 <0> 0.0698 34 H12 -1.4693 -1.1187 -1.3035 H 1 <0> 0.1247 35 H13 2.4816 -1.5994 -2.7222 H 1 <0> 0.0685 36 H14 2.0583 -2.3658 -1.1537 H 1 <0> 0.0691 37 H15 2.3126 -0.5900 -1.2460 H 1 <0> 0.0702 38 H16 0.8341 -1.4394 -4.1838 H 1 <0> 0.0661 39 H17 -0.4956 -0.3172 -3.7371 H 1 <0> 0.0728 40 H18 -0.7499 -2.0930 -3.6448 H 1 <0> 0.0699 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 7 1 9 4 5 2 10 4 26 1 11 5 6 1 12 5 27 1 13 7 8 2 14 7 9 1 15 9 10 1 16 9 28 1 17 10 15 ar 18 10 11 ar 19 11 12 ar 20 11 29 1 21 12 13 ar 22 12 30 1 23 13 14 ar 24 13 22 1 25 14 15 ar 26 14 16 1 27 15 31 1 28 16 17 1 29 17 18 1 30 17 32 1 31 17 33 1 32 18 19 2 33 18 34 1 34 19 20 1 35 19 21 1 36 20 35 1 37 20 36 1 38 20 37 1 39 21 38 1 40 21 39 1 41 21 40 1 @MOLECULE ZINC06495968 42 45 0 0 0 SMALL USER_CHARGES 4-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole @ATOM 1 C1 -1.8312 -5.7281 -5.2484 C.ar 1 <0> -0.1029 2 C2 -3.2088 -5.7916 -5.1526 C.ar 1 <0> -0.1203 3 C3 -3.9198 -4.7032 -4.6828 C.ar 1 <0> -0.1008 4 C4 -3.2534 -3.5513 -4.3090 C.ar 1 <0> -0.1261 5 C5 -1.8762 -3.4859 -4.4097 C.ar 1 <0> -0.0907 6 C6 -1.1647 -4.5762 -4.8745 C.ar 1 <0> -0.1197 7 C7 -4.0286 -2.3646 -3.7973 C.3 1 <0> 0.1460 8 N1 -4.1682 -2.4631 -2.3423 N.pl3 1 <0> -0.4535 9 C8 -5.1843 -3.0759 -1.6430 C.2 1 <0> 0.2685 10 N2 -4.9143 -2.9289 -0.3646 N.2 1 <0> -0.2535 11 N3 -3.8136 -2.2815 -0.2204 N.2 1 <0> -0.2829 12 C9 -3.3169 -1.9661 -1.3947 C.2 1 <0> 0.1678 13 S1 -1.8265 -1.0750 -1.6936 S.3 1 <0> 0.0206 14 C10 -1.2925 -0.7754 0.0097 C.3 1 <0> -0.0683 15 C11 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0772 16 C12 1.2086 -0.6786 -0.0131 C.ar 1 <0> -0.0861 17 C13 2.3961 0.0287 -0.0207 C.ar 1 <0> -0.1140 18 C14 2.3780 1.4112 -0.0131 C.ar 1 <0> -0.0964 19 C15 1.1725 2.0866 0.0021 C.ar 1 <0> -0.1101 20 C16 -0.0167 1.3791 0.0096 C.ar 1 <0> -0.0188 21 Cl1 -1.5315 2.2269 0.0214 Cl 1 <0> -0.0558 22 C17 -6.3508 -3.7651 -2.2178 C.2 1 <0> -0.0997 23 C18 -7.2358 -4.6199 -1.6106 C.2 1 <0> -0.0950 24 C19 -8.2629 -5.1488 -2.3596 C.2 1 <0> -0.1563 25 C20 -8.3690 -4.8104 -3.6707 C.2 1 <0> -0.1555 26 S2 -6.9873 -3.7004 -3.8846 S.3 1 <0> 0.0632 27 H1 -1.2757 -6.5783 -5.6158 H 1 <0> 0.1266 28 H2 -3.7295 -6.6914 -5.4450 H 1 <0> 0.1267 29 H3 -4.9961 -4.7527 -4.6083 H 1 <0> 0.1302 30 H4 -1.3559 -2.5844 -4.1218 H 1 <0> 0.1272 31 H5 -0.0885 -4.5264 -4.9498 H 1 <0> 0.1282 32 H6 -5.0168 -2.3505 -4.2570 H 1 <0> 0.1051 33 H7 -3.4972 -1.4471 -4.0500 H 1 <0> 0.1130 34 H8 -1.1445 -1.7287 0.5171 H 1 <0> 0.1130 35 H9 -2.0554 -0.1996 0.5337 H 1 <0> 0.1144 36 H10 1.2234 -1.7585 -0.0194 H 1 <0> 0.1369 37 H11 3.3385 -0.4987 -0.0329 H 1 <0> 0.1342 38 H12 3.3061 1.9634 -0.0190 H 1 <0> 0.1360 39 H13 1.1584 3.1665 0.0084 H 1 <0> 0.1380 40 H14 -7.1288 -4.8731 -0.5662 H 1 <0> 0.1478 41 H15 -8.9752 -5.8248 -1.9102 H 1 <0> 0.1458 42 H16 -9.1033 -5.1277 -4.3962 H 1 <0> 0.1945 @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 29 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 30 1 12 6 31 1 13 7 8 1 14 7 32 1 15 7 33 1 16 8 12 1 17 8 9 1 18 9 10 2 19 9 22 1 20 10 11 1 21 11 12 2 22 12 13 1 23 13 14 1 24 14 15 1 25 14 34 1 26 14 35 1 27 15 20 ar 28 15 16 ar 29 16 17 ar 30 16 36 1 31 17 18 ar 32 17 37 1 33 18 19 ar 34 18 38 1 35 19 20 ar 36 19 39 1 37 20 21 1 38 22 26 1 39 22 23 2 40 23 24 1 41 23 40 1 42 24 25 2 43 24 41 1 44 25 26 1 45 25 42 1 @MOLECULE ZINC95590437 70 73 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1712 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1380 3 N1 -1.3723 -0.5112 0.0124 N.pl3 1 <0> -0.5795 4 C3 -2.0242 -0.7562 1.2209 C.ar 1 <0> 0.3614 5 C4 -3.1930 -0.0728 1.5495 C.ar 1 <0> 0.0916 6 C5 -3.8445 -0.3880 2.7374 C.ar 1 <0> -0.0862 7 C6 -3.2864 -1.3507 3.5670 C.ar 1 <0> -0.1549 8 C7 -2.1085 -1.9632 3.1920 C.ar 1 <0> 0.1104 9 N2 -1.5193 -1.6575 2.0516 N.ar 1 <0> -0.4743 10 N3 -3.6959 0.9504 0.7502 N.am 1 <0> -0.5379 11 C8 -3.7350 0.9787 -0.5738 C.2 1 <0> 0.5748 12 O1 -4.2323 1.9586 -1.0940 O.2 1 <0> -0.5225 13 C9 -3.2298 -0.0695 -1.4658 C.ar 1 <0> -0.1943 14 C10 -2.0402 -0.7469 -1.1771 C.ar 1 <0> 0.4101 15 N4 -1.5584 -1.6315 -2.0382 N.ar 1 <0> -0.4956 16 C11 -2.1937 -1.9342 -3.1535 C.ar 1 <0> 0.1554 17 C12 -3.3988 -1.3376 -3.4761 C.ar 1 <0> -0.1514 18 C13 -3.9308 -0.3970 -2.6315 C.ar 1 <0> -0.0005 19 C14 -4.1225 -1.7216 -4.7410 C.3 1 <0> -0.0690 20 C15 -5.0716 -2.8862 -4.4520 C.3 1 <0> -0.0715 21 C16 -5.7954 -3.2702 -5.7168 C.ar 1 <0> -0.1125 22 C17 -6.9971 -2.6650 -6.0352 C.ar 1 <0> -0.0779 23 C18 -7.6626 -3.0156 -7.1939 C.ar 1 <0> -0.1340 24 C19 -7.1241 -3.9754 -8.0385 C.ar 1 <0> 0.0909 25 C20 -5.9180 -4.5809 -7.7170 C.ar 1 <0> -0.1750 26 C21 -5.2537 -4.2230 -6.5597 C.ar 1 <0> -0.0684 27 O2 -7.7772 -4.3223 -9.1787 O.3 1 <0> -0.2721 28 C22 -7.1639 -5.3176 -10.0004 C.3 1 <0> -0.5264 29 P1 -7.3811 -6.9571 -9.2335 P.3 1 <0> 2.3364 30 O3 -8.8254 -7.2508 -9.0978 O.2 1 <0> -0.9984 31 O4 -6.6901 -8.0785 -10.1593 O.3 1 <0> -0.7452 32 C23 -6.7779 -9.4779 -9.8834 C.3 1 <0> 0.1021 33 C24 -6.0135 -10.2579 -10.9548 C.3 1 <0> -0.1604 34 O5 -6.6930 -6.9642 -7.7780 O.3 1 <0> -0.7292 35 C25 -6.7816 -8.0728 -6.8806 C.3 1 <0> 0.1005 36 C26 -6.0200 -7.7493 -5.5937 C.3 1 <0> -0.1560 37 C27 -4.2396 2.1189 1.4468 C.3 1 <0> 0.0650 38 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0722 39 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0537 40 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0537 41 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0831 42 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0838 43 H6 -4.7655 0.1064 3.0088 H 1 <0> 0.1471 44 H7 -3.7687 -1.6170 4.4959 H 1 <0> 0.1476 45 H8 -1.6624 -2.7026 3.8407 H 1 <0> 0.1666 46 H9 -1.7648 -2.6611 -3.8273 H 1 <0> 0.1654 47 H10 -4.8681 0.0851 -2.8672 H 1 <0> 0.1464 48 H11 -4.6946 -0.8684 -5.1055 H 1 <0> 0.0807 49 H12 -3.3976 -2.0227 -5.4972 H 1 <0> 0.0818 50 H13 -4.4995 -3.7394 -4.0874 H 1 <0> 0.0762 51 H14 -5.7966 -2.5851 -3.6957 H 1 <0> 0.0748 52 H15 -7.4159 -1.9179 -5.3774 H 1 <0> 0.1323 53 H16 -8.6016 -2.5431 -7.4418 H 1 <0> 0.1339 54 H17 -5.4967 -5.3284 -8.3728 H 1 <0> 0.1144 55 H18 -4.3126 -4.6909 -6.3112 H 1 <0> 0.1275 56 H19 -7.6298 -5.3128 -10.9858 H 1 <0> 0.1478 57 H20 -6.1002 -5.1013 -10.1003 H 1 <0> 0.0942 58 H21 -6.3434 -9.6832 -8.9050 H 1 <0> 0.0613 59 H22 -7.8240 -9.7842 -9.8879 H 1 <0> 0.0789 60 H23 -4.9674 -9.9516 -10.9503 H 1 <0> 0.0662 61 H24 -6.0804 -11.3253 -10.7444 H 1 <0> 0.0806 62 H25 -6.4479 -10.0525 -11.9332 H 1 <0> 0.0704 63 H26 -7.8279 -8.2665 -6.6446 H 1 <0> 0.0764 64 H27 -6.3454 -8.9551 -7.3489 H 1 <0> 0.0577 65 H28 -6.0875 -8.5949 -4.9092 H 1 <0> 0.0764 66 H29 -4.9736 -7.5556 -5.8297 H 1 <0> 0.0648 67 H30 -6.4562 -6.8670 -5.1254 H 1 <0> 0.0703 68 H31 -3.4469 2.8508 1.6019 H 1 <0> 0.0675 69 H32 -5.0324 2.5640 0.8456 H 1 <0> 0.0937 70 H33 -4.6439 1.8114 2.4111 H 1 <0> 0.0800 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 41 1 7 2 42 1 8 3 14 1 9 3 4 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 10 1 14 6 7 ar 15 6 43 1 16 7 8 ar 17 7 44 1 18 8 9 ar 19 8 45 1 20 10 11 am 21 10 37 1 22 11 12 2 23 11 13 1 24 13 18 ar 25 13 14 ar 26 14 15 ar 27 15 16 ar 28 16 17 ar 29 16 46 1 30 17 18 ar 31 17 19 1 32 18 47 1 33 19 20 1 34 19 48 1 35 19 49 1 36 20 21 1 37 20 50 1 38 20 51 1 39 21 26 ar 40 21 22 ar 41 22 23 ar 42 22 52 1 43 23 24 ar 44 23 53 1 45 24 25 ar 46 24 27 1 47 25 26 ar 48 25 54 1 49 26 55 1 50 27 28 1 51 28 29 1 52 28 56 1 53 28 57 1 54 29 30 2 55 29 31 1 56 29 34 1 57 31 32 1 58 32 33 1 59 32 58 1 60 32 59 1 61 33 60 1 62 33 61 1 63 33 62 1 64 34 35 1 65 35 36 1 66 35 63 1 67 35 64 1 68 36 65 1 69 36 66 1 70 36 67 1 71 37 68 1 72 37 69 1 73 37 70 1 @MOLECULE ZINC95921078 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.6888 -1.7763 1.5619 C.3 1 <0> -0.1082 2 C2 0.4633 -1.5276 0.7208 C.ar 1 <0> -0.0600 3 C3 0.3195 -2.1664 -0.4896 C.ar 1 <0> -0.0932 4 C4 -0.8194 -1.9350 -1.2699 C.ar 1 <0> -0.0668 5 C5 -1.8076 -1.0540 -0.8148 C.ar 1 <0> -0.0994 6 C6 -1.6558 -0.4195 0.3969 C.ar 1 <0> -0.0788 7 C7 -0.5242 -0.6566 1.1720 C.ar 1 <0> 0.1690 8 N1 -0.3769 -0.0159 2.4008 N.pl3 1 <0> -0.6458 9 C8 -0.5283 -0.7318 3.5785 C.ar 1 <0> 0.6286 10 N2 -0.7044 -2.0417 3.5116 N.ar 1 <0> -0.5893 11 C9 -0.8531 -2.7614 4.6189 C.ar 1 <0> 0.3459 12 C10 -0.8212 -2.1141 5.8655 C.ar 1 <0> -0.1429 13 C11 -0.6314 -0.7214 5.8886 C.ar 1 <0> 0.5339 14 N3 -0.4863 -0.0808 4.7337 N.ar 1 <0> -0.6082 15 N4 -0.5922 -0.0329 7.0888 N.pl3 1 <0> -0.6303 16 C12 -0.5209 1.3653 7.0918 C.ar 1 <0> 0.1164 17 C13 -1.1376 2.0945 6.0836 C.ar 1 <0> -0.0720 18 C14 -1.0668 3.4736 6.0872 C.ar 1 <0> -0.1320 19 C15 -0.3800 4.1305 7.0975 C.ar 1 <0> 0.1124 20 C16 0.2363 3.4029 8.1050 C.ar 1 <0> -0.1877 21 C17 0.1617 2.0240 8.1060 C.ar 1 <0> -0.1052 22 O1 -0.3103 5.4886 7.1001 O.3 1 <0> -0.3179 23 C18 0.4131 6.0991 8.1706 C.3 1 <0> 0.0268 24 N5 -0.9949 -3.0662 6.8146 N.2 1 <0> -0.4573 25 C19 -1.1280 -4.2276 6.2437 C.2 1 <0> 0.2453 26 N6 -1.0477 -4.0925 4.8885 N.pl3 1 <0> -0.5824 27 C20 -2.7186 0.5295 0.8877 C.3 1 <0> -0.1118 28 C21 -0.9771 -2.6147 -2.5637 C.2 1 <0> -0.0237 29 C22 -2.0762 -2.3901 -3.3146 C.2 1 <0> -0.0973 30 C23 -2.2298 -3.0522 -4.5750 C.1 1 <0> 0.2389 31 N7 -2.3517 -3.5775 -5.5749 N.1 1 <0> -0.4224 32 H1 1.5408 -2.6734 2.1632 H 1 <0> 0.0724 33 H2 2.5536 -1.9128 0.9126 H 1 <0> 0.0659 34 H3 1.8583 -0.9228 2.2183 H 1 <0> 0.0625 35 H4 1.0844 -2.8450 -0.8372 H 1 <0> 0.1301 36 H5 -2.6877 -0.8724 -1.4138 H 1 <0> 0.1329 37 H6 -0.1686 0.9310 2.4322 H 1 <0> 0.4248 38 H7 -0.6141 -0.5192 7.9279 H 1 <0> 0.4283 39 H8 -1.6722 1.5831 5.2967 H 1 <0> 0.1431 40 H9 -1.5461 4.0408 5.3030 H 1 <0> 0.1335 41 H10 0.7709 3.9152 8.8913 H 1 <0> 0.1314 42 H11 0.6377 1.4578 8.8929 H 1 <0> 0.1278 43 H12 -0.0463 5.8276 9.1210 H 1 <0> 0.0554 44 H13 1.4466 5.7529 8.1546 H 1 <0> 0.0553 45 H14 0.3910 7.1825 8.0527 H 1 <0> 0.1001 46 H15 -1.2800 -5.1609 6.7656 H 1 <0> 0.2247 47 H16 -3.4025 -0.0018 1.5496 H 1 <0> 0.0701 48 H17 -2.2503 1.3497 1.4316 H 1 <0> 0.0680 49 H18 -3.2719 0.9268 0.0367 H 1 <0> 0.0698 50 H19 -0.2136 -3.2937 -2.9135 H 1 <0> 0.1316 51 H20 -2.8397 -1.7110 -2.9648 H 1 <0> 0.1572 52 H21 -1.1161 -4.8064 4.2354 H 1 <0> 0.4307 @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 28 1 11 5 6 ar 12 5 36 1 13 6 7 ar 14 6 27 1 15 7 8 1 16 8 9 1 17 8 37 1 18 9 14 ar 19 9 10 ar 20 10 11 ar 21 11 26 1 22 11 12 ar 23 12 13 ar 24 12 24 1 25 13 14 ar 26 13 15 1 27 15 16 1 28 15 38 1 29 16 21 ar 30 16 17 ar 31 17 18 ar 32 17 39 1 33 18 19 ar 34 18 40 1 35 19 20 ar 36 19 22 1 37 20 21 ar 38 20 41 1 39 21 42 1 40 22 23 1 41 23 43 1 42 23 44 1 43 23 45 1 44 24 25 2 45 25 26 1 46 25 46 1 47 26 52 1 48 27 47 1 49 27 48 1 50 27 49 1 51 28 29 2 52 28 50 1 53 29 30 1 54 29 51 1 55 30 31 3