ZINC00576503 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -15.2159 -5.2624 0.7789 C 0 0 0 0 0 0 -13.9581 -5.6892 -0.0032 C 0 0 0 0 0 0 -14.4061 -6.1043 -1.4215 C 0 0 0 0 0 0 -13.3311 -6.9257 0.6705 C 0 0 0 0 0 0 -12.9397 -4.5344 -0.0090 C 0 0 0 0 0 0 -12.4375 -4.0455 1.2225 C 0 0 0 0 0 0 -11.5054 -2.9898 1.2584 C 0 0 0 0 0 0 -11.0717 -2.4048 0.0560 C 0 0 0 0 0 0 -11.5482 -2.8792 -1.1787 C 0 0 0 0 0 0 -12.4806 -3.9355 -1.2105 C 0 0 0 0 0 0 -9.8434 -1.1043 0.0937 S 0 0 0 0 0 0 -9.9185 -0.4354 1.4004 O 0 0 0 0 0 0 -9.9629 -0.3197 -1.1433 O 0 0 0 0 0 0 -8.2542 -2.0031 0.0251 C 0 0 0 0 0 0 -7.0709 -1.0255 0.0495 C 0 0 0 0 0 0 -5.7195 -1.7523 -0.0072 C 0 0 0 0 0 0 -4.5445 -0.7969 0.0168 C 0 0 0 0 0 0 -3.9657 -0.4150 1.2454 C 0 0 0 0 0 0 -2.8531 0.4482 1.2650 C 0 0 0 0 0 0 -2.3107 0.9376 0.0587 C 0 0 0 0 0 0 -2.8946 0.5603 -1.1685 C 0 0 0 0 0 0 -4.0072 -0.3027 -1.1904 C 0 0 0 0 0 0 -1.1126 1.8795 0.0817 C 0 0 0 0 0 0 0.1896 1.0780 0.0254 C 0 0 0 0 0 0 0.7050 0.7491 1.1172 O 0 0 0 0 0 0 -15.6708 -4.3754 0.3361 H 0 0 0 0 0 0 -15.9701 -6.0500 0.7827 H 0 0 0 0 0 0 -14.9945 -5.0283 1.8200 H 0 0 0 0 0 0 -13.5657 -6.4486 -2.0255 H 0 0 0 0 0 0 -15.1262 -6.9224 -1.3857 H 0 0 0 0 0 0 -14.8888 -5.2807 -1.9492 H 0 0 0 0 0 0 -13.0594 -6.7363 1.7088 H 0 0 0 0 0 0 -14.0190 -7.7718 0.6706 H 0 0 0 0 0 0 -12.4259 -7.2399 0.1493 H 0 0 0 0 0 0 -12.7646 -4.4780 2.1563 H 0 0 0 0 0 0 -11.1239 -2.6202 2.1996 H 0 0 0 0 0 0 -11.1982 -2.4240 -2.0945 H 0 0 0 0 0 0 -12.8272 -4.2659 -2.1773 H 0 0 0 0 0 0 -8.2564 -2.5958 -0.8872 H 0 0 0 0 0 0 -8.2259 -2.6767 0.8790 H 0 0 0 0 0 0 -7.1221 -0.4133 0.9515 H 0 0 0 0 0 0 -7.1521 -0.3334 -0.7903 H 0 0 0 0 0 0 -5.6550 -2.3608 -0.9100 H 0 0 0 0 0 0 -5.6252 -2.4411 0.8331 H 0 0 0 0 0 0 -4.3581 -0.7901 2.1784 H 0 0 0 0 0 0 -2.3935 0.7231 2.2037 H 0 0 0 0 0 0 -2.4668 0.9211 -2.0930 H 0 0 0 0 0 0 -4.4318 -0.5911 -2.1401 H 0 0 0 0 0 0 -1.1219 2.4852 0.9871 H 0 0 0 0 0 0 -1.1496 2.5634 -0.7655 H 0 0 0 0 0 0 0.6709 0.8500 -1.1070 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC00576503 > -6.01555 > 0.000111734 > 1 > ZINC00576503-0 $$$$ ZINC00585637 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 6.3326 -3.0325 0.1317 C 0 0 0 0 0 0 6.2409 -1.5363 -0.2014 C 0 0 2 0 0 0 7.2094 -1.2340 -0.6012 H 0 0 0 0 0 0 5.9417 -0.6505 1.0244 C 0 0 1 0 0 0 6.7007 -0.8129 1.7905 H 0 0 0 0 0 0 5.6639 0.8635 0.9433 C 0 0 1 0 0 0 6.3620 1.4303 1.5618 H 0 0 0 0 0 0 5.1239 1.6872 -0.2555 C 0 0 0 0 0 0 3.7024 2.0324 0.1642 C 0 0 0 0 0 0 3.3466 1.3860 1.2866 C 0 0 0 0 0 0 4.4116 0.6008 1.6515 N 0 0 0 0 0 0 4.5381 -0.7664 1.6465 C 0 0 0 0 0 0 3.7563 -1.6675 1.8640 O 0 0 0 0 0 0 2.0442 1.4137 2.1786 C 0 0 0 0 0 0 2.1607 1.0420 3.3635 O 0 0 0 0 0 0 2.7906 2.9721 -0.4706 C 0 0 0 0 0 0 2.6316 4.2297 0.1394 C 0 0 0 0 0 0 1.3633 4.8306 0.1214 C 0 0 0 0 0 0 0.2967 4.1449 -0.4991 C 0 0 0 0 0 0 0.5476 3.0567 -1.3638 C 0 0 0 0 0 0 1.8192 2.4600 -1.3492 C 0 0 0 0 0 0 -1.1053 4.3614 0.0169 C 0 0 0 0 0 0 -1.3471 3.4751 1.1921 N 0 3 0 0 0 0 -1.9644 2.2794 1.0036 C 0 0 0 0 0 0 -2.2597 1.4429 2.1007 C 0 0 0 0 0 0 -1.8989 1.8598 3.3996 C 0 0 0 0 0 0 -1.2966 3.1239 3.5679 C 0 0 0 0 0 0 -1.0391 3.9240 2.4360 C 0 0 0 0 0 0 -2.0796 1.0601 4.4640 N 0 0 0 0 0 0 -0.9061 0.6612 5.2510 C 0 0 0 0 0 0 -1.2584 0.4820 6.7360 C 0 0 0 0 0 0 -2.4218 -0.5039 6.9090 C 0 0 0 0 0 0 -3.6178 -0.0507 6.0603 C 0 0 0 0 0 0 -3.2120 0.1419 4.5894 C 0 0 0 0 0 0 5.3233 -1.3850 -1.2694 O 0 0 0 0 0 0 5.3802 -3.4297 0.4849 H 0 0 0 0 0 0 6.6283 -3.6116 -0.7438 H 0 0 0 0 0 0 7.0741 -3.2150 0.9099 H 0 0 0 0 0 0 5.1177 1.1443 -1.1989 H 0 0 0 0 0 0 5.7014 2.6009 -0.3948 H 0 0 0 0 0 0 3.3888 4.6007 0.8154 H 0 0 0 0 0 0 1.1929 5.6795 0.7671 H 0 0 0 0 0 0 -0.2542 2.5338 -1.8636 H 0 0 0 0 0 0 1.9592 1.4885 -1.8010 H 0 0 0 0 0 0 -1.2568 5.3939 0.3325 H 0 0 0 0 0 0 -1.8482 4.1348 -0.7480 H 0 0 0 0 0 0 -2.1586 1.9950 -0.0180 H 0 0 0 0 0 0 -2.6760 0.4602 1.9388 H 0 0 0 0 0 0 -0.9824 3.4447 4.5504 H 0 0 0 0 0 0 -0.5373 4.8764 2.4936 H 0 0 0 0 0 0 -0.5169 -0.2746 4.8454 H 0 0 0 0 0 0 -0.0883 1.3768 5.1466 H 0 0 0 0 0 0 -1.5232 1.4483 7.1661 H 0 0 0 0 0 0 -0.3819 0.1295 7.2810 H 0 0 0 0 0 0 -2.7043 -0.5767 7.9593 H 0 0 0 0 0 0 -2.1049 -1.5000 6.5971 H 0 0 0 0 0 0 -4.0104 0.8875 6.4543 H 0 0 0 0 0 0 -4.4253 -0.7796 6.1324 H 0 0 0 0 0 0 -4.0661 0.5187 4.0255 H 0 0 0 0 0 0 -2.9381 -0.8191 4.1507 H 0 0 0 0 0 0 4.4510 -1.5689 -0.9458 H 0 0 0 0 0 0 1.0052 1.8938 1.6584 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 62 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M CHG 2 23 1 62 -1 M END > ZINC00585637 > 2_R_35_4_1_3 > 4_R_12_2_6_5 > 6_R_11_4_8_7 > 5.44006 > 0.000114877 > 1 > 2_R_35_4_1_3 > 4_R_12_2_6_5 > 6_R_11_4_8_7 > 2_R_35_4_1_3 > 4_R_12_2_6_5 > 6_R_11_4_8_7 > ZINC00585637-1 $$$$ ZINC00600593 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.5396 5.9639 0.3307 C 0 0 0 0 0 0 3.9490 7.1999 0.9167 C 0 0 0 0 0 0 3.8427 7.6250 2.2458 C 0 0 0 0 0 0 3.0933 8.8045 2.3275 C 0 0 0 0 0 0 2.7971 9.0889 1.0286 N 0 3 0 0 0 0 3.2965 8.1668 0.2169 N 0 0 0 0 0 0 2.9315 8.3809 -1.1753 C 0 0 0 0 0 0 1.9210 9.5420 -1.1259 C 0 0 2 0 0 0 2.2348 10.3153 -1.8273 H 0 0 0 0 0 0 2.0121 10.0894 0.3194 C 0 0 0 0 0 0 0.2523 9.0130 -1.6746 S 0 0 0 0 0 0 -0.7410 8.7723 -0.2191 C 0 0 0 0 0 0 -0.5492 7.9177 0.7992 C 0 0 0 0 0 0 -1.4733 8.2646 1.7575 N 0 0 0 0 0 0 -2.6077 9.0449 1.2826 C 0 0 2 0 0 0 -3.4855 8.4181 1.1099 H 0 0 0 0 0 0 -1.9841 9.6355 -0.0048 C 0 0 2 0 0 0 -1.6544 10.6608 0.1654 H 0 0 0 0 0 0 -2.9497 9.6022 -1.1961 C 0 0 0 0 0 0 -2.6405 9.7354 2.6551 C 0 0 2 0 0 0 -2.4521 10.8030 2.5472 H 0 0 0 0 0 0 -1.3555 8.9382 2.9499 C 0 0 0 0 0 0 -0.4829 9.0172 3.7883 O 0 0 0 0 0 0 -3.7709 9.4310 3.6430 C 0 0 1 0 0 0 -3.9109 8.3514 3.7313 H 0 0 0 0 0 0 -3.5475 10.0186 5.0447 C 0 0 0 0 0 0 -4.9762 9.9825 3.1428 O 0 0 0 0 0 0 0.4965 6.8030 1.1176 C 0 0 0 0 0 0 0.8352 6.6764 2.3118 O 0 0 0 0 0 0 2.6441 9.5791 3.5188 C 0 0 0 0 0 0 3.7392 5.3219 -0.0418 H 0 0 0 0 0 0 5.2037 6.2107 -0.4970 H 0 0 0 0 0 0 5.1000 5.4117 1.0845 H 0 0 0 0 0 0 4.1906 7.0646 3.0997 H 0 0 0 0 0 0 3.8331 8.6415 -1.7289 H 0 0 0 0 0 0 2.5150 7.4606 -1.5868 H 0 0 0 0 0 0 2.5647 11.0280 0.3546 H 0 0 0 0 0 0 1.0618 10.2356 0.8288 H 0 0 0 0 0 0 -3.2370 8.5777 -1.4359 H 0 0 0 0 0 0 -3.8591 10.1614 -0.9768 H 0 0 0 0 0 0 -2.4990 10.0380 -2.0874 H 0 0 0 0 0 0 -3.4126 11.0999 5.0150 H 0 0 0 0 0 0 -4.3944 9.8036 5.6975 H 0 0 0 0 0 0 -2.6628 9.5885 5.5161 H 0 0 0 0 0 0 -4.8735 10.9160 3.0415 H 0 0 0 0 0 0 1.8991 10.3240 3.2397 H 0 0 0 0 0 0 2.1856 8.9030 4.2419 H 0 0 0 0 0 0 3.4880 10.0805 3.9910 H 0 0 0 0 0 0 1.0828 6.3033 0.1352 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M CHG 2 5 1 49 -1 M END > ZINC00600593 > 8_R_11_10_7_9 > 15_S_14_17_20_16 > 17_S_12_15_19_18 > 20_S_22_24_15_21 > 24_R_27_20_26_25 > -15.276 > 5.90884e-05 > 1 > 8_R_11_10_7_9 > 15_S_14_17_20_16 > 17_S_12_15_19_18 > 20_S_22_24_15_21 > 24_R_27_20_26_25 > 8_R_11_10_7_9 > 15_S_14_17_20_16 > 17_S_12_15_19_18 > 20_S_22_24_15_21 > 24_R_27_20_26_25 > ZINC00600593-2 $$$$ ZINC00605501 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -6.0198 3.7997 1.0790 C 0 0 0 0 0 0 -5.0377 4.2125 -0.0388 C 0 0 0 0 0 0 -4.7476 5.7175 0.1255 C 0 0 0 0 0 0 -5.7370 3.9701 -1.3908 C 0 0 0 0 0 0 -3.7152 3.4258 0.0039 C 0 0 0 0 0 0 -3.4632 2.4173 0.9666 C 0 0 0 0 0 0 -2.2406 1.7174 0.9750 C 0 0 0 0 0 0 -1.2350 2.0186 0.0350 C 0 0 0 0 0 0 -1.4884 3.0008 -0.9457 C 0 0 0 0 0 0 -2.7106 3.7002 -0.9538 C 0 0 0 0 0 0 0.0536 1.2437 0.0500 C 0 0 0 0 0 0 0.0132 0.0162 -0.0234 O 0 0 0 0 0 0 1.2115 1.9334 0.1715 N 0 0 0 0 0 0 1.3510 3.3614 0.4739 C 0 0 0 0 0 0 2.8554 3.6301 0.5572 C 0 0 0 0 0 0 3.4578 2.2731 0.9021 C 0 0 1 0 0 0 3.3601 2.1254 1.9792 H 0 0 0 0 0 0 2.5231 1.2847 0.1982 C 0 0 0 0 0 0 4.9379 2.1254 0.5231 C 0 0 0 0 0 0 5.3974 0.8586 0.9678 O 0 0 0 0 0 0 6.7240 0.5431 0.7609 C 0 0 0 0 0 0 7.6534 1.3905 0.1063 C 0 0 0 0 0 0 8.9939 0.9876 -0.0567 C 0 0 0 0 0 0 9.4354 -0.2624 0.4258 C 0 0 0 0 0 0 8.5091 -1.1066 1.0741 C 0 0 0 0 0 0 7.1676 -0.7063 1.2386 C 0 0 0 0 0 0 10.8697 -0.6858 0.2515 C 0 0 0 0 0 0 11.2251 -1.8011 0.6942 O 0 0 0 0 0 0 -5.5955 3.9674 2.0697 H 0 0 0 0 0 0 -6.9441 4.3760 1.0274 H 0 0 0 0 0 0 -6.2978 2.7478 1.0026 H 0 0 0 0 0 0 -4.1205 6.1060 -0.6767 H 0 0 0 0 0 0 -5.6670 6.3038 0.1242 H 0 0 0 0 0 0 -4.2327 5.9164 1.0662 H 0 0 0 0 0 0 -5.9362 2.9086 -1.5434 H 0 0 0 0 0 0 -6.6912 4.4946 -1.4469 H 0 0 0 0 0 0 -5.1346 4.3111 -2.2325 H 0 0 0 0 0 0 -4.1947 2.1517 1.7134 H 0 0 0 0 0 0 -2.0701 0.9425 1.7095 H 0 0 0 0 0 0 -0.7481 3.2142 -1.7033 H 0 0 0 0 0 0 -2.8729 4.4495 -1.7138 H 0 0 0 0 0 0 0.8953 4.0003 -0.2812 H 0 0 0 0 0 0 0.8693 3.5711 1.4305 H 0 0 0 0 0 0 3.2216 3.9629 -0.4154 H 0 0 0 0 0 0 3.1074 4.3999 1.2876 H 0 0 0 0 0 0 2.5071 0.3255 0.7198 H 0 0 0 0 0 0 2.8430 1.0959 -0.8275 H 0 0 0 0 0 0 5.0626 2.2187 -0.5570 H 0 0 0 0 0 0 5.5145 2.9185 1.0021 H 0 0 0 0 0 0 7.3725 2.3557 -0.2823 H 0 0 0 0 0 0 9.7033 1.6334 -0.5544 H 0 0 0 0 0 0 8.8449 -2.0651 1.4435 H 0 0 0 0 0 0 6.4751 -1.3662 1.7380 H 0 0 0 0 0 0 11.6581 0.0938 -0.3296 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC00605501 > 16_S_19_18_15_17 > 36.2015 > 5.44572e-05 > 1 > 16_S_19_18_15_17 > 16_S_19_18_15_17 > ZINC00605501-3 $$$$ ZINC00627291 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.4530 10.0546 1.1703 C 0 0 0 0 0 0 -1.6851 10.6358 1.5079 C 0 0 0 0 0 0 -2.7721 9.8155 1.8554 C 0 0 0 0 0 0 -2.6479 8.4039 1.8752 C 0 0 0 0 0 0 -1.4012 7.8067 1.5130 C 0 0 0 0 0 0 -0.3181 8.6547 1.1793 C 0 0 0 0 0 0 -1.1129 6.3213 1.5554 C 0 0 0 0 0 0 -0.0206 5.9394 1.9858 O 0 0 0 0 0 0 -2.0064 5.4568 1.0425 N 0 0 0 0 0 0 -1.7827 4.0145 0.9646 C 0 0 0 0 0 0 -3.1171 3.2468 0.9446 C 0 0 0 0 0 0 -2.8886 1.7289 0.8654 C 0 0 0 0 0 0 -2.0429 1.3631 -0.3655 C 0 0 0 0 0 0 -0.7126 2.1344 -0.3753 C 0 0 0 0 0 0 -0.9440 3.6521 -0.2786 C 0 0 0 0 0 0 -3.7812 7.6081 2.1846 N 0 0 0 0 0 0 -4.8524 7.8664 2.9440 C 0 0 0 0 0 0 -4.9122 8.8158 3.7299 O 0 0 0 0 0 0 -5.9791 6.8010 2.8896 C 0 0 1 0 0 0 -5.4715 5.8513 3.0661 H 0 0 0 0 0 0 -7.0185 6.9651 4.0305 C 0 0 0 0 0 0 -8.0039 8.1284 3.7891 C 0 0 0 0 0 0 -8.6981 8.0129 2.4232 C 0 0 0 0 0 0 -7.6777 7.8731 1.2803 C 0 0 0 0 0 0 -6.7358 6.6706 1.5244 C 0 0 1 0 0 0 -7.3633 5.7825 1.5920 H 0 0 0 0 0 0 -5.8368 6.3758 0.3025 C 0 0 0 0 0 0 -4.7200 5.8480 0.5167 O 0 0 0 0 0 0 0.3881 10.6783 0.9067 H 0 0 0 0 0 0 -1.8035 11.7088 1.4989 H 0 0 0 0 0 0 -3.7149 10.2849 2.0957 H 0 0 0 0 0 0 0.6380 8.2174 0.9293 H 0 0 0 0 0 0 -2.9130 5.7839 0.6902 H 0 0 0 0 0 0 -1.2381 3.7007 1.8577 H 0 0 0 0 0 0 -3.7118 3.5608 0.0851 H 0 0 0 0 0 0 -3.7071 3.4934 1.8284 H 0 0 0 0 0 0 -3.8496 1.2154 0.8237 H 0 0 0 0 0 0 -2.3911 1.3862 1.7733 H 0 0 0 0 0 0 -1.8544 0.2894 -0.3844 H 0 0 0 0 0 0 -2.6046 1.5950 -1.2718 H 0 0 0 0 0 0 -0.0942 1.8092 0.4621 H 0 0 0 0 0 0 -0.1537 1.9027 -1.2821 H 0 0 0 0 0 0 -1.4524 4.0045 -1.1776 H 0 0 0 0 0 0 0.0176 4.1658 -0.2459 H 0 0 0 0 0 0 -3.9584 6.7977 1.5720 H 0 0 0 0 0 0 -7.5802 6.0364 4.1297 H 0 0 0 0 0 0 -6.5096 7.1076 4.9849 H 0 0 0 0 0 0 -7.4760 9.0810 3.8436 H 0 0 0 0 0 0 -8.7496 8.1518 4.5836 H 0 0 0 0 0 0 -9.3288 8.8851 2.2504 H 0 0 0 0 0 0 -9.3607 7.1467 2.4218 H 0 0 0 0 0 0 -7.0899 8.7865 1.1813 H 0 0 0 0 0 0 -8.2111 7.7527 0.3361 H 0 0 0 0 0 0 -6.2615 6.6732 -0.8306 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC00627291 > 19_S_17_25_21_20 > 25_R_27_19_24_26 > -15.5951 > 0.0001092 > 1 > 19_S_17_25_21_20 > 25_R_27_19_24_26 > 19_S_17_25_21_20 > 25_R_27_19_24_26 > ZINC00627291-4 $$$$ ZINC00659067 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.7092 11.5779 -7.3597 C 0 0 0 0 0 0 -2.2336 10.5545 -6.3503 C 0 0 0 0 0 0 -2.6885 10.6105 -5.0167 C 0 0 0 0 0 0 -2.2510 9.6537 -4.0801 C 0 0 0 0 0 0 -1.3602 8.6330 -4.4687 C 0 0 0 0 0 0 -0.8990 8.5846 -5.8009 C 0 0 0 0 0 0 -1.3349 9.5400 -6.7394 C 0 0 0 0 0 0 -0.8986 7.6527 -3.4839 C 0 0 0 0 0 0 -0.1413 7.9705 -2.3891 C 0 0 0 0 0 0 0.2727 6.5725 -1.4548 S 0 0 0 0 0 0 -0.6082 5.5085 -2.5360 C 0 0 0 0 0 0 -1.1756 6.2397 -3.5696 C 0 0 0 0 0 0 -1.9860 5.6313 -4.6334 C 0 0 0 0 0 0 -3.0342 6.1084 -5.0776 O 0 0 0 0 0 0 -1.4021 4.5283 -5.1607 O 0 0 0 0 0 0 -2.0910 3.7108 -6.0961 C 0 0 0 0 0 0 -1.9763 4.2999 -7.5132 C 0 0 0 0 0 0 -1.4710 2.3086 -6.0332 C 0 0 0 0 0 0 -0.7399 4.1695 -2.3208 N 0 0 0 0 0 0 -0.0934 3.3445 -1.4840 C 0 0 0 0 0 0 0.8641 3.6884 -0.7847 O 0 0 0 0 0 0 -0.5369 1.8580 -1.5254 C 0 0 1 0 0 0 -0.5042 1.5752 -2.5785 H 0 0 0 0 0 0 0.4444 0.9178 -0.7718 C 0 0 0 0 0 0 0.2160 0.9146 0.7333 C 0 0 0 0 0 0 -0.9172 1.3550 1.3088 C 0 0 0 0 0 0 -2.1003 1.8954 0.5211 C 0 0 0 0 0 0 -1.9797 1.5896 -0.9922 C 0 0 1 0 0 0 -2.1684 0.5240 -1.1192 H 0 0 0 0 0 0 -3.1054 2.2591 -1.8053 C 0 0 0 0 0 0 -2.8318 2.6480 -2.9642 O 0 0 0 0 0 0 -2.0401 12.4383 -7.3666 H 0 0 0 0 0 0 -2.7341 11.1508 -8.3626 H 0 0 0 0 0 0 -3.7145 11.9234 -7.1172 H 0 0 0 0 0 0 -3.3799 11.3797 -4.7057 H 0 0 0 0 0 0 -2.6093 9.6907 -3.0616 H 0 0 0 0 0 0 -0.2129 7.8065 -6.1024 H 0 0 0 0 0 0 -0.9793 9.4845 -7.7576 H 0 0 0 0 0 0 0.2089 8.9431 -2.0838 H 0 0 0 0 0 0 -3.1417 3.6366 -5.8084 H 0 0 0 0 0 0 -0.9340 4.4013 -7.8150 H 0 0 0 0 0 0 -2.4788 3.6617 -8.2397 H 0 0 0 0 0 0 -2.4390 5.2853 -7.5707 H 0 0 0 0 0 0 -1.5582 1.8914 -5.0299 H 0 0 0 0 0 0 -1.9771 1.6244 -6.7131 H 0 0 0 0 0 0 -0.4124 2.3282 -6.2906 H 0 0 0 0 0 0 -1.5296 3.6939 -2.7874 H 0 0 0 0 0 0 1.4777 1.2036 -0.9725 H 0 0 0 0 0 0 0.3342 -0.1032 -1.1359 H 0 0 0 0 0 0 1.0179 0.5324 1.3462 H 0 0 0 0 0 0 -1.0161 1.3489 2.3837 H 0 0 0 0 0 0 -2.1745 2.9710 0.6868 H 0 0 0 0 0 0 -3.0199 1.4569 0.9102 H 0 0 0 0 0 0 -4.2252 2.3667 -1.2662 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC00659067 > 22_S_20_28_24_23 > 28_R_30_22_27_29 > -7.93063 > 9.45368e-05 > 1 > 22_S_20_28_24_23 > 28_R_30_22_27_29 > 22_S_20_28_24_23 > 28_R_30_22_27_29 > ZINC00659067-5 $$$$ ZINC00834454 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 2.4643 -0.2214 -3.8202 C 0 0 0 0 0 0 2.8415 -0.0017 -2.3261 C 0 0 2 0 0 0 4.2360 -0.6285 -2.0748 C 0 0 0 0 0 0 4.2858 -2.1552 -2.3393 C 0 0 0 0 0 0 3.0285 -2.8996 -1.8890 C 0 0 0 0 0 0 1.9255 -2.2473 -1.4734 C 0 0 0 0 0 0 1.8514 -0.7982 -1.4611 C 0 0 0 0 0 0 0.9296 -0.2065 -0.6800 C 0 0 0 0 0 0 0.8556 1.2854 -0.4620 C 0 0 0 0 0 0 2.2557 1.8897 -0.6082 C 0 0 0 0 0 0 2.8835 1.5381 -1.9699 C 0 0 2 0 0 0 3.9318 1.8408 -1.9199 H 0 0 0 0 0 0 2.2815 2.3695 -3.0117 N 0 0 0 0 0 0 2.6234 3.6207 -3.3375 C 0 0 0 0 0 0 3.4558 4.2840 -2.7214 O 0 0 0 0 0 0 1.8577 4.2077 -4.4869 C 0 0 0 0 0 0 1.4634 3.4088 -5.5842 C 0 0 0 0 0 0 0.7556 3.9826 -6.6565 C 0 0 0 0 0 0 0.4465 5.3561 -6.6473 C 0 0 0 0 0 0 0.8533 6.1756 -5.5652 C 0 0 0 0 0 0 1.5573 5.5865 -4.4962 C 0 0 0 0 0 0 0.6013 7.5281 -5.4693 O 0 0 0 0 0 0 0.0543 8.2189 -6.5854 C 0 0 0 0 0 0 1.0726 8.4379 -7.7095 C 0 0 0 0 0 0 0.5790 9.6800 -8.4624 C 0 0 0 0 0 0 -0.3441 10.4332 -7.4909 C 0 0 0 0 0 0 -0.3108 9.6444 -6.1774 C 0 0 0 0 0 0 3.1017 -4.4614 -1.9398 C 0 0 0 0 0 0 2.3441 -5.0720 -1.1538 O 0 0 0 0 0 0 1.4544 0.1247 -4.0382 H 0 0 0 0 0 0 3.1606 0.2853 -4.4887 H 0 0 0 0 0 0 2.4749 -1.2755 -4.0973 H 0 0 0 0 0 0 4.5113 -0.4562 -1.0333 H 0 0 0 0 0 0 5.0000 -0.1336 -2.6750 H 0 0 0 0 0 0 5.1512 -2.5944 -1.8418 H 0 0 0 0 0 0 4.4218 -2.3540 -3.4028 H 0 0 0 0 0 0 1.0772 -2.8401 -1.1603 H 0 0 0 0 0 0 0.2388 -0.8132 -0.1118 H 0 0 0 0 0 0 0.1515 1.7232 -1.1698 H 0 0 0 0 0 0 0.4746 1.4791 0.5407 H 0 0 0 0 0 0 2.2265 2.9693 -0.4555 H 0 0 0 0 0 0 2.8951 1.4947 0.1830 H 0 0 0 0 0 0 1.5580 1.9313 -3.5565 H 0 0 0 0 0 0 1.7086 2.3564 -5.6164 H 0 0 0 0 0 0 0.4524 3.3672 -7.4910 H 0 0 0 0 0 0 -0.1003 5.7550 -7.4865 H 0 0 0 0 0 0 1.8734 6.2039 -3.6670 H 0 0 0 0 0 0 -0.8485 7.7339 -6.9596 H 0 0 0 0 0 0 2.0509 8.6438 -7.2724 H 0 0 0 0 0 0 1.1851 7.5711 -8.3606 H 0 0 0 0 0 0 0.0215 9.3871 -9.3530 H 0 0 0 0 0 0 1.4156 10.2979 -8.7908 H 0 0 0 0 0 0 -1.3598 10.4523 -7.8882 H 0 0 0 0 0 0 -0.0316 11.4678 -7.3444 H 0 0 0 0 0 0 -1.2512 9.6938 -5.6278 H 0 0 0 0 0 0 0.4693 10.0481 -5.5299 H 0 0 0 0 0 0 3.8838 -4.9505 -2.7839 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC00834454 > 2_S_11_7_3_1 > 11_S_13_2_10_12 > 15.7891 > 8.20323e-05 > 1 > 2_S_11_7_3_1 > 11_S_13_2_10_12 > 2_S_11_7_3_1 > 11_S_13_2_10_12 > ZINC00834454-6 $$$$ ZINC00834458 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 1.0732 -0.2365 -4.8014 C 0 0 0 0 0 0 1.8488 -0.1927 -3.4621 C 0 0 1 0 0 0 3.0132 -1.2220 -3.5209 C 0 0 0 0 0 0 4.0521 -0.9074 -4.6276 C 0 0 0 0 0 0 4.3381 0.5830 -4.8104 C 0 0 0 0 0 0 3.6177 1.5282 -4.1762 C 0 0 0 0 0 0 2.5113 1.1850 -3.3039 C 0 0 0 0 0 0 2.1468 2.0660 -2.3535 C 0 0 0 0 0 0 1.1472 1.7603 -1.2618 C 0 0 0 0 0 0 1.0862 0.2491 -1.0157 C 0 0 0 0 0 0 0.7982 -0.4911 -2.3320 C 0 0 2 0 0 0 -0.1770 -0.1270 -2.6638 H 0 0 0 0 0 0 0.6679 -1.9248 -2.0957 N 0 0 0 0 0 0 -0.4025 -2.5587 -1.6054 C 0 0 0 0 0 0 -1.4411 -1.9881 -1.2758 O 0 0 0 0 0 0 -0.2840 -4.0540 -1.5455 C 0 0 0 0 0 0 0.9564 -4.6791 -1.2816 C 0 0 0 0 0 0 1.0409 -6.0824 -1.2170 C 0 0 0 0 0 0 -0.1094 -6.8701 -1.4119 C 0 0 0 0 0 0 -1.3609 -6.2598 -1.6719 C 0 0 0 0 0 0 -1.4337 -4.8538 -1.7201 C 0 0 0 0 0 0 -2.5385 -6.9522 -1.8604 O 0 0 0 0 0 0 -2.4876 -8.3172 -2.2679 C 0 0 0 0 0 0 -2.6653 -9.2759 -1.0967 C 0 0 0 0 0 0 -3.7308 -9.0160 -0.0519 C 0 0 0 0 0 0 -2.2772 -8.9246 0.3272 C 0 0 0 0 0 0 -3.5907 -8.5010 -3.2915 C 0 0 0 0 0 0 -3.4912 -9.5560 -4.3695 C 0 0 0 0 0 0 -3.3790 -8.0932 -4.7307 C 0 0 0 0 0 0 5.5225 0.9393 -5.7698 C 0 0 0 0 0 0 6.0498 2.0607 -5.5991 O 0 0 0 0 0 0 0.2756 0.5062 -4.8213 H 0 0 0 0 0 0 1.7113 -0.0230 -5.6590 H 0 0 0 0 0 0 0.6220 -1.2144 -4.9679 H 0 0 0 0 0 0 3.5257 -1.2236 -2.5578 H 0 0 0 0 0 0 2.6544 -2.2373 -3.6852 H 0 0 0 0 0 0 3.7081 -1.2903 -5.5890 H 0 0 0 0 0 0 4.9907 -1.4227 -4.4202 H 0 0 0 0 0 0 3.8814 2.5635 -4.3433 H 0 0 0 0 0 0 2.6399 3.0262 -2.2982 H 0 0 0 0 0 0 0.1723 2.1568 -1.5473 H 0 0 0 0 0 0 1.4516 2.2701 -0.3477 H 0 0 0 0 0 0 2.0325 -0.0952 -0.5958 H 0 0 0 0 0 0 0.3156 0.0327 -0.2747 H 0 0 0 0 0 0 1.4403 -2.4929 -2.4023 H 0 0 0 0 0 0 1.8472 -4.0899 -1.1149 H 0 0 0 0 0 0 1.9897 -6.5557 -1.0102 H 0 0 0 0 0 0 -0.0131 -7.9420 -1.3359 H 0 0 0 0 0 0 -2.3878 -4.3800 -1.9046 H 0 0 0 0 0 0 -1.5485 -8.5517 -2.7704 H 0 0 0 0 0 0 -2.5367 -10.3192 -1.3787 H 0 0 0 0 0 0 -4.2882 -8.0832 -0.1194 H 0 0 0 0 0 0 -4.2962 -9.8708 0.3128 H 0 0 0 0 0 0 -1.8681 -9.7203 0.9460 H 0 0 0 0 0 0 -1.8904 -7.9303 0.5391 H 0 0 0 0 0 0 -4.5868 -8.3146 -2.8939 H 0 0 0 0 0 0 -2.5832 -10.1544 -4.4136 H 0 0 0 0 0 0 -4.4057 -10.0753 -4.6486 H 0 0 0 0 0 0 -4.2181 -7.6308 -5.2464 H 0 0 0 0 0 0 -2.3973 -7.7108 -5.0048 H 0 0 0 0 0 0 5.8174 0.0782 -6.6272 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 23 50 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC00834458 > 2_R_11_7_3_1 > 11_S_13_2_10_12 > 16.7221 > 9.30952e-05 > 1 > 2_R_11_7_3_1 > 11_S_13_2_10_12 > 2_R_11_7_3_1 > 11_S_13_2_10_12 > ZINC00834458-7 $$$$ ZINC00834460 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 0.6981 -1.0772 2.0262 C 0 0 0 0 0 0 1.3886 -1.0538 0.6459 C 0 0 1 0 0 0 0.3993 -0.5861 -0.4541 C 0 0 0 0 0 0 -0.0516 0.8837 -0.2445 C 0 0 0 0 0 0 1.0947 1.8264 0.1402 C 0 0 0 0 0 0 2.2928 1.3609 0.5473 C 0 0 0 0 0 0 2.5238 -0.0615 0.6665 C 0 0 0 0 0 0 3.7171 -0.6459 0.7485 C 0 0 0 0 0 0 3.6224 -2.1465 0.7307 C 0 0 0 0 0 0 2.1259 -2.4158 0.4228 C 0 0 2 0 0 0 1.7393 -3.1787 1.1026 H 0 0 0 0 0 0 1.9573 -2.9058 -0.9394 N 0 0 0 0 0 0 2.0859 -4.1719 -1.3479 C 0 0 0 0 0 0 2.3559 -5.1060 -0.5945 O 0 0 0 0 0 0 1.8016 -4.4020 -2.8035 C 0 0 0 0 0 0 2.1225 -3.4247 -3.7745 C 0 0 0 0 0 0 1.8577 -3.6652 -5.1363 C 0 0 0 0 0 0 1.2711 -4.8802 -5.5377 C 0 0 0 0 0 0 0.9440 -5.8635 -4.5769 C 0 0 0 0 0 0 1.2336 -5.6252 -3.2196 C 0 0 0 0 0 0 0.3766 -7.0680 -4.9172 O 0 0 0 0 0 0 -0.7924 -7.0258 -5.7340 C 0 0 0 0 0 0 -1.0760 -8.4191 -6.2737 C 0 0 0 0 0 0 -0.8120 -9.6550 -5.4388 C 0 0 0 0 0 0 0.0496 -9.3635 -6.6410 C 0 0 0 0 0 0 -1.9644 -6.5158 -4.9103 C 0 0 0 0 0 0 -3.2156 -5.9968 -5.5829 C 0 0 0 0 0 0 -2.3033 -5.0428 -4.8517 C 0 0 0 0 0 0 0.7943 3.3561 0.0169 C 0 0 0 0 0 0 1.7842 4.0946 -0.1813 O 0 0 0 0 0 0 -0.1425 -1.7705 2.0341 H 0 0 0 0 0 0 1.3910 -1.3826 2.8105 H 0 0 0 0 0 0 0.3180 -0.0943 2.3065 H 0 0 0 0 0 0 -0.4676 -1.2450 -0.5069 H 0 0 0 0 0 0 0.8812 -0.6236 -1.4310 H 0 0 0 0 0 0 -0.5254 1.2597 -1.1523 H 0 0 0 0 0 0 -0.8093 0.9499 0.5364 H 0 0 0 0 0 0 3.0706 2.0709 0.7914 H 0 0 0 0 0 0 4.6619 -0.1239 0.7720 H 0 0 0 0 0 0 3.9036 -2.5355 1.7096 H 0 0 0 0 0 0 4.2957 -2.5721 -0.0139 H 0 0 0 0 0 0 1.6776 -2.2206 -1.6226 H 0 0 0 0 0 0 2.5845 -2.4909 -3.4857 H 0 0 0 0 0 0 2.1111 -2.9180 -5.8742 H 0 0 0 0 0 0 1.0920 -5.0529 -6.5876 H 0 0 0 0 0 0 1.0004 -6.3834 -2.4854 H 0 0 0 0 0 0 -0.6536 -6.3766 -6.5982 H 0 0 0 0 0 0 -1.9539 -8.4617 -6.9156 H 0 0 0 0 0 0 -0.3651 -9.5188 -4.4555 H 0 0 0 0 0 0 -1.5257 -10.4725 -5.5147 H 0 0 0 0 0 0 -0.0862 -9.9878 -7.5215 H 0 0 0 0 0 0 1.0714 -9.0361 -6.4572 H 0 0 0 0 0 0 -2.1213 -7.0764 -3.9904 H 0 0 0 0 0 0 -3.2250 -5.9462 -6.6700 H 0 0 0 0 0 0 -4.1705 -6.2352 -5.1188 H 0 0 0 0 0 0 -2.6397 -4.6478 -3.8950 H 0 0 0 0 0 0 -1.7013 -4.3602 -5.4484 H 0 0 0 0 0 0 -0.4020 3.6959 0.1454 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 47 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC00834460 > 2_R_10_7_3_1 > 10_S_12_2_9_11 > 20.491 > 8.68806e-05 > 1 > 2_R_10_7_3_1 > 10_S_12_2_9_11 > 2_R_10_7_3_1 > 10_S_12_2_9_11 > ZINC00834460-8 $$$$ ZINC00834842 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 3.2496 2.5547 -0.9086 C 0 0 0 0 0 0 2.3783 1.4226 -0.2924 C 0 0 1 0 0 0 1.8642 0.5149 -1.4388 C 0 0 0 0 0 0 3.0092 -0.2832 -2.1061 C 0 0 0 0 0 0 3.8609 -1.0856 -1.0845 C 0 0 1 0 0 0 3.2012 -1.8410 -0.6545 H 0 0 0 0 0 0 5.0100 -1.8915 -1.7038 C 0 0 0 0 0 0 4.8865 -2.4540 -2.9969 C 0 0 0 0 0 0 5.9348 -3.2067 -3.5610 C 0 0 0 0 0 0 7.1284 -3.4252 -2.8450 C 0 0 0 0 0 0 7.2497 -2.8824 -1.5497 C 0 0 0 0 0 0 6.2055 -2.1274 -0.9728 C 0 0 0 0 0 0 6.4196 -1.5751 0.4278 C 0 0 0 0 0 0 5.1488 -1.0188 1.0813 C 0 0 0 0 0 0 4.3473 -0.1798 0.0782 C 0 0 2 0 0 0 5.0321 0.5681 -0.3203 H 0 0 0 0 0 0 3.1335 0.5304 0.7099 C 0 0 1 0 0 0 2.4545 -0.2589 1.0411 H 0 0 0 0 0 0 3.3541 1.4316 1.9267 C 0 0 0 0 0 0 2.1166 2.3519 1.9535 C 0 0 0 0 0 0 1.3323 2.1131 0.6316 C 0 0 2 0 0 0 1.0345 3.0724 0.2080 H 0 0 0 0 0 0 0.0239 1.3251 0.8559 C 0 0 0 0 0 0 -0.0936 0.5194 1.7792 O 0 0 0 0 0 0 -1.1212 1.6264 -0.1284 C 0 0 0 0 0 0 -2.2967 0.6124 -0.2510 C 0 0 0 0 0 0 -3.1269 0.5282 1.0477 C 0 0 0 0 0 0 -3.2258 1.1178 -1.3719 C 0 0 0 0 0 0 -1.7982 -0.7941 -0.6444 C 0 0 0 0 0 0 8.2511 -4.2258 -3.4508 C 0 0 0 0 0 0 9.2963 -4.3987 -2.7833 O 0 0 0 0 0 0 3.6673 3.2204 -0.1542 H 0 0 0 0 0 0 4.0918 2.1851 -1.4903 H 0 0 0 0 0 0 2.6568 3.1741 -1.5818 H 0 0 0 0 0 0 1.3352 1.1017 -2.1901 H 0 0 0 0 0 0 1.1494 -0.2148 -1.0584 H 0 0 0 0 0 0 3.6560 0.3753 -2.6851 H 0 0 0 0 0 0 2.5512 -0.9576 -2.8277 H 0 0 0 0 0 0 3.9924 -2.3301 -3.5842 H 0 0 0 0 0 0 5.8363 -3.6294 -4.5507 H 0 0 0 0 0 0 8.1665 -3.0580 -1.0048 H 0 0 0 0 0 0 7.1664 -0.7842 0.3509 H 0 0 0 0 0 0 6.8543 -2.3512 1.0588 H 0 0 0 0 0 0 5.4215 -0.4378 1.9618 H 0 0 0 0 0 0 4.5305 -1.8458 1.4327 H 0 0 0 0 0 0 4.2659 2.0186 1.8101 H 0 0 0 0 0 0 3.4517 0.8523 2.8456 H 0 0 0 0 0 0 2.4306 3.3935 2.0222 H 0 0 0 0 0 0 1.5129 2.1591 2.8417 H 0 0 0 0 0 0 -1.5207 2.6030 0.1440 H 0 0 0 0 0 0 -0.6673 1.7574 -1.1100 H 0 0 0 0 0 0 -3.4626 1.5136 1.3718 H 0 0 0 0 0 0 -4.0142 -0.0909 0.9110 H 0 0 0 0 0 0 -2.5649 0.0875 1.8709 H 0 0 0 0 0 0 -2.7014 1.1849 -2.3261 H 0 0 0 0 0 0 -4.0774 0.4517 -1.5173 H 0 0 0 0 0 0 -3.6226 2.1084 -1.1462 H 0 0 0 0 0 0 -1.1671 -1.2363 0.1274 H 0 0 0 0 0 0 -2.6304 -1.4809 -0.8025 H 0 0 0 0 0 0 -1.2175 -0.7697 -1.5671 H 0 0 0 0 0 0 8.1037 -4.6917 -4.6036 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 17 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC00834842 > 2_R_21_17_3_1 > 5_R_7_15_4_6 > 15_S_17_5_14_16 > 17_R_2_15_19_18 > 21_S_23_2_20_22 > 54.3616 > 8.77646e-05 > 1 > 2_R_21_17_3_1 > 5_R_7_15_4_6 > 15_S_17_5_14_16 > 17_R_2_15_19_18 > 21_S_23_2_20_22 > 2_R_21_17_3_1 > 5_R_7_15_4_6 > 15_S_17_5_14_16 > 17_R_2_15_19_18 > 21_S_23_2_20_22 > ZINC00834842-9 $$$$ ZINC00838625 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.3561 11.7169 -0.5753 C 0 0 0 0 0 0 -1.1274 12.6567 -0.5238 C 0 0 0 0 0 0 -1.3470 13.5892 0.6870 C 0 0 0 0 0 0 -1.1527 13.4716 -1.8353 C 0 0 0 0 0 0 0.2157 11.8925 -0.3843 C 0 0 0 0 0 0 0.2272 10.4746 -0.3018 C 0 0 0 0 0 0 1.4278 9.7523 -0.1782 C 0 0 0 0 0 0 2.6517 10.4358 -0.1432 C 0 0 0 0 0 0 2.6684 11.8373 -0.2213 C 0 0 0 0 0 0 1.4649 12.5814 -0.3282 C 0 0 0 0 0 0 1.4670 13.9609 -0.3963 O 0 0 0 0 0 0 2.5700 14.6596 0.0877 C 0 0 2 0 0 0 2.9009 14.2097 1.0274 H 0 0 0 0 0 0 2.1151 16.1112 0.3184 C 0 0 0 0 0 0 3.2990 16.9217 0.8625 C 0 0 0 0 0 0 4.4746 16.8166 -0.1139 C 0 0 0 0 0 0 4.7891 15.3381 -0.3898 C 0 0 0 0 0 0 3.6125 14.6772 -0.8458 O 0 0 0 0 0 0 1.4036 8.3035 -0.0875 C 0 0 0 0 0 0 1.3945 7.0860 0.0085 C 0 0 0 0 0 0 1.3878 5.6393 0.1412 C 0 0 0 0 0 0 0.4719 4.8835 -0.6116 C 0 0 0 0 0 0 0.4792 3.4817 -0.4658 C 0 0 0 0 0 0 1.3956 2.8903 0.4216 C 0 0 0 0 0 0 2.2704 3.7384 1.1269 C 0 0 0 0 0 0 2.2720 5.0888 0.9941 N 0 0 0 0 0 0 1.4336 1.4032 0.6059 C 0 0 0 0 0 0 0.6295 0.7032 -0.0484 O 0 0 0 0 0 0 -2.4513 11.1229 0.3347 H 0 0 0 0 0 0 -3.2840 12.2804 -0.6784 H 0 0 0 0 0 0 -2.3087 11.0346 -1.4251 H 0 0 0 0 0 0 -0.5965 14.3734 0.7590 H 0 0 0 0 0 0 -2.3138 14.0900 0.6327 H 0 0 0 0 0 0 -1.3207 13.0280 1.6217 H 0 0 0 0 0 0 -0.9878 12.8260 -2.6986 H 0 0 0 0 0 0 -2.1123 13.9691 -1.9769 H 0 0 0 0 0 0 -0.3932 14.2504 -1.8672 H 0 0 0 0 0 0 -0.6837 9.8988 -0.3297 H 0 0 0 0 0 0 3.5790 9.8873 -0.0589 H 0 0 0 0 0 0 3.6315 12.3226 -0.2090 H 0 0 0 0 0 0 1.7535 16.5208 -0.6258 H 0 0 0 0 0 0 1.2829 16.1145 1.0227 H 0 0 0 0 0 0 3.5915 16.5436 1.8430 H 0 0 0 0 0 0 3.0120 17.9645 0.9989 H 0 0 0 0 0 0 5.3530 17.3237 0.2865 H 0 0 0 0 0 0 4.2233 17.3150 -1.0513 H 0 0 0 0 0 0 5.1737 14.8452 0.5046 H 0 0 0 0 0 0 5.5607 15.2539 -1.1555 H 0 0 0 0 0 0 -0.2235 5.3564 -1.2871 H 0 0 0 0 0 0 -0.2107 2.8693 -1.0283 H 0 0 0 0 0 0 2.9951 3.3391 1.8215 H 0 0 0 0 0 0 2.2625 0.9146 1.4032 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 19 20 3 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC00838625 > 12_R_11_18_14_13 > -17.5805 > 8.68796e-05 > 1 > 12_R_11_18_14_13 > 12_R_11_18_14_13 > ZINC00838625-10 $$$$ ZINC00902940 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.9745 -0.3715 0.4689 C 0 0 0 0 0 0 -2.5907 0.2229 0.3095 C 0 0 0 0 0 0 -2.3855 1.5978 0.5245 C 0 0 0 0 0 0 -1.1004 2.1558 0.3805 C 0 0 0 0 0 0 0.0037 1.3447 0.0196 C 0 0 0 0 0 0 -0.2104 -0.0493 -0.1946 C 0 0 0 0 0 0 -1.5050 -0.5983 -0.0472 C 0 0 0 0 0 0 0.8955 -0.8610 -0.5547 C 0 0 0 0 0 0 2.1568 -0.2523 -0.6848 C 0 0 0 0 0 0 2.2612 1.1254 -0.4528 C 0 0 0 0 0 0 1.2244 1.9023 -0.1121 N 0 0 0 0 0 0 3.8122 1.9401 -0.6006 S 0 0 0 0 0 0 3.4805 3.6911 -0.2154 C 0 0 0 0 0 0 4.6954 4.6151 -0.2780 C 0 0 0 0 0 0 5.8077 4.1730 -0.5752 O 0 0 0 0 0 0 4.4292 5.8967 0.0119 N 0 0 0 0 0 0 5.2330 7.0682 0.0747 C 0 0 0 0 0 0 6.6227 7.0553 -0.1958 C 0 0 0 0 0 0 7.3978 8.2386 -0.1252 C 0 0 0 0 0 0 6.7721 9.4548 0.2216 C 0 0 0 0 0 0 5.3831 9.4676 0.4920 C 0 0 0 0 0 0 4.5974 8.2963 0.4257 C 0 0 0 0 0 0 3.1134 8.4087 0.7329 C 0 0 0 0 0 0 2.3900 7.3830 0.6818 O 0 0 0 0 0 0 7.5705 10.5804 0.2769 O 0 0 0 0 0 0 6.9609 11.8145 0.6240 C 0 0 0 0 0 0 8.7555 8.2807 -0.3793 O 0 0 0 0 0 0 9.4120 7.0725 -0.7307 C 0 0 0 0 0 0 0.7611 -2.3540 -0.8021 C 0 0 0 0 0 0 -0.9058 3.6469 0.6180 C 0 0 0 0 0 0 -4.1155 -0.7258 1.4902 H 0 0 0 0 0 0 -4.7443 0.3702 0.2535 H 0 0 0 0 0 0 -4.1190 -1.2113 -0.2113 H 0 0 0 0 0 0 -3.2158 2.2310 0.8020 H 0 0 0 0 0 0 -1.6785 -1.6509 -0.2047 H 0 0 0 0 0 0 3.0402 -0.8112 -0.9562 H 0 0 0 0 0 0 2.7260 4.0642 -0.9086 H 0 0 0 0 0 0 3.0498 3.7530 0.7844 H 0 0 0 0 0 0 3.4534 6.1343 0.2444 H 0 0 0 0 0 0 7.0967 6.1274 -0.4597 H 0 0 0 0 0 0 4.8771 10.3821 0.7596 H 0 0 0 0 0 0 7.7155 12.6005 0.6246 H 0 0 0 0 0 0 6.1920 12.0960 -0.0969 H 0 0 0 0 0 0 6.5238 11.7762 1.6228 H 0 0 0 0 0 0 10.4698 7.2742 -0.8972 H 0 0 0 0 0 0 9.3393 6.3325 0.0676 H 0 0 0 0 0 0 9.0074 6.6524 -1.6526 H 0 0 0 0 0 0 0.0662 -2.5435 -1.6206 H 0 0 0 0 0 0 1.7196 -2.8003 -1.0677 H 0 0 0 0 0 0 0.3950 -2.8570 0.0932 H 0 0 0 0 0 0 -0.5134 4.1260 -0.2802 H 0 0 0 0 0 0 -1.8362 4.1454 0.8881 H 0 0 0 0 0 0 -0.1872 3.8124 1.4219 H 0 0 0 0 0 0 2.6424 9.5280 1.0318 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC00902940 > -31.3711 > 6.06554e-05 > 1 > ZINC00902940-11 $$$$ ZINC00932906 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.5921 1.7671 -0.0730 C 0 0 0 0 0 0 -0.3477 1.9421 1.1021 C 0 0 0 0 0 0 -1.7427 1.9201 0.9079 C 0 0 0 0 0 0 -2.6082 2.0811 2.0066 C 0 0 0 0 0 0 -2.0771 2.2627 3.3008 C 0 0 0 0 0 0 -2.9338 2.4247 4.4066 C 0 0 0 0 0 0 -2.3697 2.6032 5.6838 C 0 0 0 0 0 0 -0.9627 2.6098 5.7879 C 0 0 0 0 0 0 -0.1393 2.4555 4.7377 N 0 0 0 0 0 0 -0.6733 2.2850 3.5145 C 0 0 0 0 0 0 0.1719 2.1219 2.3997 C 0 0 0 0 0 0 -0.1579 2.8265 7.3423 S 0 0 0 0 0 0 1.6309 2.7712 6.9953 C 0 0 0 0 0 0 2.5341 2.9419 8.2160 C 0 0 0 0 0 0 2.0492 3.0861 9.3409 O 0 0 0 0 0 0 3.8465 2.9180 7.9424 N 0 0 0 0 0 0 5.0113 3.0359 8.7504 C 0 0 0 0 0 0 4.9516 3.2237 10.1526 C 0 0 0 0 0 0 6.1288 3.3379 10.9317 C 0 0 0 0 0 0 7.3870 3.2630 10.2976 C 0 0 0 0 0 0 7.4470 3.0755 8.8963 C 0 0 0 0 0 0 6.2823 2.9601 8.1065 C 0 0 0 0 0 0 6.4473 2.7607 6.6092 C 0 0 0 0 0 0 5.4288 2.6553 5.8818 O 0 0 0 0 0 0 8.5048 3.3799 11.1003 O 0 0 0 0 0 0 9.7806 3.3073 10.4823 C 0 0 0 0 0 0 6.1255 3.5217 12.3013 O 0 0 0 0 0 0 4.8744 3.6003 12.9668 C 0 0 0 0 0 0 -3.2564 2.7818 6.9030 C 0 0 0 0 0 0 0.8384 0.7132 -0.2039 H 0 0 0 0 0 0 1.5200 2.3175 0.0870 H 0 0 0 0 0 0 0.1398 2.1333 -0.9948 H 0 0 0 0 0 0 -2.1521 1.7795 -0.0832 H 0 0 0 0 0 0 -3.6764 2.0641 1.8517 H 0 0 0 0 0 0 -4.0049 2.4123 4.2765 H 0 0 0 0 0 0 1.2394 2.1382 2.5675 H 0 0 0 0 0 0 1.8660 1.8179 6.5211 H 0 0 0 0 0 0 1.8713 3.5527 6.2738 H 0 0 0 0 0 0 4.1208 2.7890 6.9571 H 0 0 0 0 0 0 3.9921 3.2806 10.6336 H 0 0 0 0 0 0 8.3943 3.0146 8.3836 H 0 0 0 0 0 0 9.9319 2.3445 9.9920 H 0 0 0 0 0 0 9.9176 4.1091 9.7553 H 0 0 0 0 0 0 10.5545 3.4155 11.2417 H 0 0 0 0 0 0 4.3000 2.6808 12.8457 H 0 0 0 0 0 0 5.0438 3.7446 14.0335 H 0 0 0 0 0 0 4.2852 4.4459 12.6093 H 0 0 0 0 0 0 -3.0624 1.9921 7.6300 H 0 0 0 0 0 0 -3.0525 3.7409 7.3809 H 0 0 0 0 0 0 -4.3138 2.7506 6.6409 H 0 0 0 0 0 0 7.6018 2.7056 6.1316 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC00932906 > -31.3977 > 8.82475e-05 > 1 > ZINC00932906-12 $$$$ ZINC00962448 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.2946 0.1795 -1.9199 C 0 0 0 0 0 0 -2.8900 -0.4337 -1.9364 C 0 0 0 0 0 0 -2.1007 -0.1293 -0.6521 C 0 0 0 0 0 0 -0.7637 -0.7108 -0.6782 N 0 0 0 0 0 0 -0.4212 -2.0471 -0.4684 C 0 0 0 0 0 0 0.9483 -2.1522 -0.6006 C 0 0 0 0 0 0 1.4503 -0.8872 -0.9060 N 0 0 0 0 0 0 0.4005 -0.0695 -0.8911 C 0 0 0 0 0 0 0.5381 1.6563 -1.1981 S 0 0 0 0 0 0 1.3102 2.0810 0.3979 C 0 0 0 0 0 0 0.5717 1.7381 1.6939 C 0 0 0 0 0 0 -0.6451 1.4552 1.6256 O 0 0 0 0 0 0 1.8473 -3.2984 -0.4448 C 0 0 0 0 0 0 1.5028 -4.3940 0.3739 C 0 0 0 0 0 0 2.3685 -5.4973 0.5075 C 0 0 0 0 0 0 3.6068 -5.5223 -0.1802 C 0 0 0 0 0 0 3.9523 -4.4250 -0.9933 C 0 0 0 0 0 0 3.0834 -3.3238 -1.1229 C 0 0 0 0 0 0 4.5119 -6.5577 -0.1100 O 0 0 0 0 0 0 4.2120 -7.6499 0.7465 C 0 0 0 0 0 0 -1.4196 -3.0724 -0.1837 C 0 0 0 0 0 0 -2.1190 -3.0657 1.0391 C 0 0 0 0 0 0 -3.0689 -4.0640 1.3271 C 0 0 0 0 0 0 -3.3313 -5.0956 0.3916 C 0 0 0 0 0 0 -2.6228 -5.1003 -0.8263 C 0 0 0 0 0 0 -1.6747 -4.0996 -1.1135 C 0 0 0 0 0 0 -4.2412 -6.1118 0.5914 O 0 0 0 0 0 0 -5.0052 -6.0912 1.7877 C 0 0 0 0 0 0 -4.8797 -0.2094 -1.0860 H 0 0 0 0 0 0 -4.2456 1.2641 -1.8168 H 0 0 0 0 0 0 -4.8309 -0.0469 -2.8412 H 0 0 0 0 0 0 -2.3372 -0.0542 -2.7964 H 0 0 0 0 0 0 -2.9697 -1.5130 -2.0700 H 0 0 0 0 0 0 -2.6223 -0.5020 0.2278 H 0 0 0 0 0 0 -2.0239 0.9474 -0.5044 H 0 0 0 0 0 0 2.2822 1.5904 0.4389 H 0 0 0 0 0 0 1.5020 3.1521 0.4085 H 0 0 0 0 0 0 0.5682 -4.3843 0.9132 H 0 0 0 0 0 0 2.0548 -6.3071 1.1472 H 0 0 0 0 0 0 4.8947 -4.4239 -1.5200 H 0 0 0 0 0 0 3.3601 -2.4850 -1.7443 H 0 0 0 0 0 0 5.0293 -8.3700 0.7108 H 0 0 0 0 0 0 4.1031 -7.3261 1.7826 H 0 0 0 0 0 0 3.3042 -8.1659 0.4311 H 0 0 0 0 0 0 -1.9220 -2.2827 1.7603 H 0 0 0 0 0 0 -3.5794 -4.0101 2.2756 H 0 0 0 0 0 0 -2.8127 -5.8791 -1.5492 H 0 0 0 0 0 0 -1.1426 -4.1152 -2.0536 H 0 0 0 0 0 0 -5.6001 -5.1800 1.8649 H 0 0 0 0 0 0 -5.6940 -6.9357 1.7896 H 0 0 0 0 0 0 -4.3681 -6.1831 2.6683 H 0 0 0 0 0 0 1.2392 1.7893 2.7491 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 52 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC00962448 > -7.32834 > 0.000121061 > 1 > ZINC00962448-13 $$$$ ZINC00979483 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.7986 -2.8106 -8.5037 C 0 0 0 0 0 0 -6.4392 -2.0256 -7.2411 C 0 0 0 0 0 0 -6.3789 -2.9347 -6.1520 O 0 0 0 0 0 0 -6.0123 -2.4462 -4.9166 C 0 0 0 0 0 0 -5.8644 -3.3854 -3.8771 C 0 0 0 0 0 0 -5.4894 -2.9777 -2.5827 C 0 0 0 0 0 0 -5.2536 -1.6166 -2.3097 C 0 0 0 0 0 0 -5.4113 -0.6678 -3.3400 C 0 0 0 0 0 0 -5.7835 -1.0765 -4.6349 C 0 0 0 0 0 0 -4.9109 -1.2418 -1.0667 N 0 0 0 0 0 0 -3.9122 -0.4275 -0.5519 C 0 0 0 0 0 0 -3.7051 -0.3074 0.7537 N 0 0 0 0 0 0 -2.6342 0.5488 1.0571 C 0 0 0 0 0 0 -2.0540 1.0927 -0.0687 C 0 0 0 0 0 0 -2.8097 0.5214 -1.5341 S 0 0 0 0 0 0 -0.9036 2.0576 -0.1387 C 0 0 0 0 0 0 0.4588 1.3888 -0.3479 C 0 0 0 0 0 0 0.5529 0.1503 -0.1965 O 0 0 0 0 0 0 -2.2752 0.7693 2.4639 C 0 0 0 0 0 0 -0.9763 0.4212 2.8871 C 0 0 0 0 0 0 -0.5692 0.6216 4.2203 C 0 0 0 0 0 0 -1.4754 1.1657 5.1506 C 0 0 0 0 0 0 -2.7759 1.5169 4.7415 C 0 0 0 0 0 0 -3.1821 1.3289 3.4021 C 0 0 0 0 0 0 -4.5833 1.7463 2.9910 C 0 0 0 0 0 0 0.8389 0.2534 4.6364 C 0 0 0 0 0 0 -6.0496 -3.5750 -8.7116 H 0 0 0 0 0 0 -7.7627 -3.3070 -8.3921 H 0 0 0 0 0 0 -6.8564 -2.1517 -9.3699 H 0 0 0 0 0 0 -7.1953 -1.2610 -7.0567 H 0 0 0 0 0 0 -5.4765 -1.5303 -7.3785 H 0 0 0 0 0 0 -6.0340 -4.4324 -4.0780 H 0 0 0 0 0 0 -5.3728 -3.7203 -1.8073 H 0 0 0 0 0 0 -5.2478 0.3815 -3.1429 H 0 0 0 0 0 0 -5.8858 -0.3154 -5.3918 H 0 0 0 0 0 0 -5.2352 -1.8584 -0.3401 H 0 0 0 0 0 0 -0.8467 2.6450 0.7767 H 0 0 0 0 0 0 -1.0597 2.7643 -0.9524 H 0 0 0 0 0 0 -0.2860 0.0007 2.1672 H 0 0 0 0 0 0 -1.1745 1.3216 6.1757 H 0 0 0 0 0 0 -3.4592 1.9405 5.4618 H 0 0 0 0 0 0 -5.2047 0.8652 2.8303 H 0 0 0 0 0 0 -5.0562 2.3645 3.7535 H 0 0 0 0 0 0 -4.5553 2.3204 2.0644 H 0 0 0 0 0 0 0.8808 -0.7934 4.9365 H 0 0 0 0 0 0 1.5308 0.3983 3.8048 H 0 0 0 0 0 0 1.1776 0.8710 5.4679 H 0 0 0 0 0 0 1.4035 2.1505 -0.6461 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M CHG 1 48 -1 M END > ZINC00979483 > -13.5148 > 7.13692e-05 > 1 > ZINC00979483-14 $$$$ ZINC01034347 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -5.5977 4.6146 1.1373 C 0 0 0 0 0 0 -4.2480 4.2499 0.5552 C 0 0 0 0 0 0 -4.1303 3.7954 -0.7790 C 0 0 0 0 0 0 -2.8648 3.4584 -1.3154 C 0 0 0 0 0 0 -1.6952 3.5577 -0.5263 C 0 0 0 0 0 0 -1.8310 4.0285 0.7924 C 0 0 0 0 0 0 -3.0727 4.3589 1.3241 C 0 0 0 0 0 0 -2.9458 4.8290 2.7504 C 0 0 0 0 0 0 -1.4704 4.5341 3.1099 C 0 0 0 0 0 0 -0.7249 4.2607 1.7849 C 0 0 0 0 0 0 -0.4566 3.2463 -1.0356 O 0 0 0 0 0 0 -0.0380 1.9326 -1.1053 C 0 0 0 0 0 0 1.3405 1.6369 -1.1610 C 0 0 0 0 0 0 1.7364 0.2867 -1.2598 C 0 0 0 0 0 0 0.7479 -0.7094 -1.3165 C 0 0 0 0 0 0 -0.5968 -0.3136 -1.2698 C 0 0 0 0 0 0 -0.9883 0.9679 -1.1753 N 0 0 0 0 0 0 2.2855 2.6911 -1.0609 N 0 0 0 0 0 0 3.4966 2.7593 -1.6308 C 0 0 0 0 0 0 3.9387 1.9046 -2.4030 O 0 0 0 0 0 0 4.3267 4.0118 -1.3266 C 0 0 0 0 0 0 5.2085 3.9371 -0.0406 C 0 0 0 0 0 0 6.0653 5.2146 0.0888 C 0 0 0 0 0 0 7.2992 4.8214 0.9075 C 0 0 0 0 0 0 7.4706 3.3095 0.7144 C 0 0 0 0 0 0 6.3063 2.8607 -0.1772 C 0 0 0 0 0 0 4.3915 3.6780 1.2733 C 0 0 0 0 0 0 3.2730 4.6881 1.5537 C 0 0 0 0 0 0 2.2506 4.6090 0.8360 O 0 0 0 0 0 0 -5.5821 5.6382 1.5119 H 0 0 0 0 0 0 -6.3862 4.5378 0.3888 H 0 0 0 0 0 0 -5.8430 3.9468 1.9630 H 0 0 0 0 0 0 -5.0069 3.7003 -1.4015 H 0 0 0 0 0 0 -2.7842 3.1064 -2.3325 H 0 0 0 0 0 0 -3.1520 5.8987 2.7930 H 0 0 0 0 0 0 -3.6402 4.3089 3.4100 H 0 0 0 0 0 0 -1.0005 5.3203 3.7014 H 0 0 0 0 0 0 -1.4367 3.6216 3.7056 H 0 0 0 0 0 0 -0.0421 3.4126 1.8478 H 0 0 0 0 0 0 -0.1528 5.1356 1.4739 H 0 0 0 0 0 0 2.7784 0.0045 -1.2751 H 0 0 0 0 0 0 1.0181 -1.7511 -1.3890 H 0 0 0 0 0 0 -1.3844 -1.0511 -1.3125 H 0 0 0 0 0 0 2.0545 3.4802 -0.4327 H 0 0 0 0 0 0 4.9581 4.1947 -2.1958 H 0 0 0 0 0 0 3.6595 4.8733 -1.2815 H 0 0 0 0 0 0 6.3914 5.5479 -0.8971 H 0 0 0 0 0 0 5.5232 6.0490 0.5375 H 0 0 0 0 0 0 7.1231 5.0419 1.9616 H 0 0 0 0 0 0 8.1811 5.3827 0.5991 H 0 0 0 0 0 0 7.4188 2.8071 1.6811 H 0 0 0 0 0 0 8.4324 3.0600 0.2660 H 0 0 0 0 0 0 5.9501 1.8615 0.0769 H 0 0 0 0 0 0 6.6537 2.8154 -1.2105 H 0 0 0 0 0 0 3.9344 2.6896 1.2502 H 0 0 0 0 0 0 5.0493 3.6700 2.1416 H 0 0 0 0 0 0 3.4444 5.4997 2.4860 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC01034347 > -19.7707 > 0.000116346 > 1 > ZINC01034347-15 $$$$ ZINC01271489 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.7373 3.3862 -1.9905 C 0 0 0 0 0 0 -3.0242 3.1827 -0.6485 C 0 0 0 0 0 0 -1.8587 2.1838 -0.7491 C 0 0 0 0 0 0 -1.0519 2.0218 0.5557 C 0 0 1 0 0 0 -0.7464 3.0116 0.8952 H 0 0 0 0 0 0 -1.8763 1.3850 1.6919 C 0 0 0 0 0 0 0.1647 1.2560 0.2951 N 0 0 0 0 0 0 1.4597 1.7040 0.0877 C 0 0 0 0 0 0 2.2703 0.6085 -0.1426 C 0 0 0 0 0 0 1.3206 -0.4561 -0.0769 C 0 0 0 0 0 0 0.0833 -0.0804 0.1535 N 0 0 0 0 0 0 1.5432 -1.7921 -0.2095 O 0 0 0 0 0 0 3.7536 0.3809 -0.4116 C 0 0 1 0 0 0 3.8510 0.0597 -1.4489 H 0 0 0 0 0 0 4.8192 1.8430 -0.2796 S 0 0 0 0 0 0 3.8345 3.0108 -1.2264 C 0 0 0 0 0 0 2.7319 3.6166 -0.3939 C 0 0 0 0 0 0 1.7484 3.0527 0.1643 N 0 0 0 0 0 0 2.8713 4.9687 -0.2270 O 0 0 0 0 0 0 4.3386 -0.7276 0.4654 C 0 0 0 0 0 0 5.0091 -1.8061 -0.1533 C 0 0 0 0 0 0 5.5345 -2.8592 0.6170 C 0 0 0 0 0 0 5.3978 -2.8384 2.0157 C 0 0 0 0 0 0 4.7377 -1.7658 2.6433 C 0 0 0 0 0 0 4.1996 -0.7029 1.8774 C 0 0 0 0 0 0 3.5483 0.3674 2.4486 O 0 0 0 0 0 0 2.9307 0.1796 3.7118 C 0 0 0 0 0 0 1.9628 1.3427 3.9341 C 0 0 0 0 0 0 -3.0550 3.7753 -2.7468 H 0 0 0 0 0 0 -4.1503 2.4482 -2.3630 H 0 0 0 0 0 0 -4.5606 4.0941 -1.8907 H 0 0 0 0 0 0 -3.7507 2.8351 0.0862 H 0 0 0 0 0 0 -2.6547 4.1436 -0.2886 H 0 0 0 0 0 0 -1.1816 2.5174 -1.5368 H 0 0 0 0 0 0 -2.2305 1.2090 -1.0692 H 0 0 0 0 0 0 -1.2564 1.2143 2.5721 H 0 0 0 0 0 0 -2.7040 2.0239 1.9962 H 0 0 0 0 0 0 -2.2905 0.4220 1.3910 H 0 0 0 0 0 0 2.3936 -2.0361 0.1240 H 0 0 0 0 0 0 4.4980 3.7966 -1.5893 H 0 0 0 0 0 0 3.4124 2.5246 -2.1061 H 0 0 0 0 0 0 2.1696 5.1940 0.3634 H 0 0 0 0 0 0 5.1260 -1.8313 -1.2273 H 0 0 0 0 0 0 6.0478 -3.6798 0.1358 H 0 0 0 0 0 0 5.8068 -3.6421 2.6109 H 0 0 0 0 0 0 4.6630 -1.7707 3.7200 H 0 0 0 0 0 0 2.3813 -0.7631 3.7399 H 0 0 0 0 0 0 3.6827 0.1630 4.5015 H 0 0 0 0 0 0 1.2007 1.3641 3.1550 H 0 0 0 0 0 0 1.4582 1.2552 4.8960 H 0 0 0 0 0 0 2.4889 2.2971 3.9121 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01271489 > 4_R_7_3_6_5 > 13_S_15_9_20_14 > -0.602656 > 6.85507e-05 > 1 > 4_R_7_3_6_5 > 13_S_15_9_20_14 > 4_R_7_3_6_5 > 13_S_15_9_20_14 > ZINC01271489-16 $$$$ ZINC01271490 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.9770 3.3826 7.7857 C 0 0 0 0 0 0 -1.1626 4.1680 6.4822 C 0 0 0 0 0 0 -1.3583 3.2468 5.2659 C 0 0 0 0 0 0 -1.4579 3.9953 3.9180 C 0 0 2 0 0 0 -0.6135 4.6817 3.8574 H 0 0 0 0 0 0 -2.7500 4.8213 3.7920 C 0 0 0 0 0 0 -1.3507 3.0637 2.7980 N 0 0 0 0 0 0 -0.4852 3.0753 1.7155 C 0 0 0 0 0 0 -0.7673 1.9823 0.9181 C 0 0 0 0 0 0 -1.8535 1.3922 1.6323 C 0 0 0 0 0 0 -2.2132 2.0326 2.7213 N 0 0 0 0 0 0 -2.5368 0.2541 1.3326 O 0 0 0 0 0 0 -0.2106 1.3915 -0.3723 C 0 0 1 0 0 0 -0.9854 1.4870 -1.1333 H 0 0 0 0 0 0 1.2330 2.2302 -1.0853 S 0 0 0 0 0 0 0.7204 3.9416 -0.8900 C 0 0 0 0 0 0 0.9835 4.4422 0.5086 C 0 0 0 0 0 0 0.4791 4.0572 1.6012 N 0 0 0 0 0 0 1.9266 5.4344 0.5532 O 0 0 0 0 0 0 0.1084 -0.0972 -0.2292 C 0 0 0 0 0 0 -0.4858 -1.0137 -1.1250 C 0 0 0 0 0 0 -0.2419 -2.3935 -1.0035 C 0 0 0 0 0 0 0.6042 -2.8670 0.0142 C 0 0 0 0 0 0 1.2070 -1.9623 0.9078 C 0 0 0 0 0 0 0.9652 -0.5708 0.7978 C 0 0 0 0 0 0 1.5348 0.3546 1.6442 O 0 0 0 0 0 0 1.9852 -0.0802 2.9167 C 0 0 0 0 0 0 2.2542 1.1650 3.7628 C 0 0 0 0 0 0 -1.8448 2.7560 7.9946 H 0 0 0 0 0 0 -0.1011 2.7350 7.7362 H 0 0 0 0 0 0 -0.8438 4.0571 8.6319 H 0 0 0 0 0 0 -0.2940 4.8080 6.3225 H 0 0 0 0 0 0 -2.0208 4.8314 6.5899 H 0 0 0 0 0 0 -2.2460 2.6286 5.4093 H 0 0 0 0 0 0 -0.5190 2.5522 5.2173 H 0 0 0 0 0 0 -2.8063 5.6025 4.5487 H 0 0 0 0 0 0 -2.8062 5.3061 2.8173 H 0 0 0 0 0 0 -3.6323 4.1886 3.8956 H 0 0 0 0 0 0 -1.9716 -0.3958 0.9428 H 0 0 0 0 0 0 1.2734 4.5464 -1.6097 H 0 0 0 0 0 0 -0.3367 4.0507 -1.1334 H 0 0 0 0 0 0 2.0436 5.5892 1.4773 H 0 0 0 0 0 0 -1.1345 -0.6618 -1.9145 H 0 0 0 0 0 0 -0.6990 -3.0883 -1.6939 H 0 0 0 0 0 0 0.7988 -3.9258 0.1062 H 0 0 0 0 0 0 1.8630 -2.3575 1.6681 H 0 0 0 0 0 0 1.2295 -0.6991 3.4037 H 0 0 0 0 0 0 2.8992 -0.6668 2.8164 H 0 0 0 0 0 0 3.0157 1.7927 3.2998 H 0 0 0 0 0 0 1.3490 1.7631 3.8670 H 0 0 0 0 0 0 2.5975 0.8953 4.7613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01271490 > 4_S_7_3_6_5 > 13_S_15_9_20_14 > -0.587517 > 7.86979e-05 > 1 > 4_S_7_3_6_5 > 13_S_15_9_20_14 > 4_S_7_3_6_5 > 13_S_15_9_20_14 > ZINC01271490-17 $$$$ ZINC01272297 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.1770 -3.3192 -8.9220 C 0 0 0 0 0 0 3.3689 -2.3699 -8.7858 C 0 0 0 0 0 0 3.8234 -2.4061 -7.4388 O 0 0 0 0 0 0 4.9445 -1.6707 -7.1006 C 0 0 0 0 0 0 5.5902 -0.7822 -7.9984 C 0 0 0 0 0 0 6.7107 -0.0353 -7.5903 C 0 0 0 0 0 0 7.1988 -0.1583 -6.2787 C 0 0 0 0 0 0 6.5690 -1.0357 -5.3787 C 0 0 0 0 0 0 5.4531 -1.8045 -5.7825 C 0 0 0 0 0 0 4.7664 -2.7469 -4.7957 C 0 0 2 0 0 0 4.3352 -3.5611 -5.3783 H 0 0 0 0 0 0 3.6517 -2.0290 -4.0637 C 0 0 0 0 0 0 2.2876 -2.0000 -4.4709 C 0 0 0 0 0 0 1.5011 -1.2898 -3.6877 N 0 0 0 0 0 0 2.3323 -0.7632 -2.7633 N 0 0 0 0 0 0 3.6263 -1.2093 -2.9602 C 0 0 0 0 0 0 4.6864 -0.8367 -2.1634 N 0 0 0 0 0 0 5.5019 -1.7143 -1.7575 C 0 0 0 0 0 0 5.4687 -3.2040 -2.0385 C 0 0 0 0 0 0 5.9699 -3.6275 -3.7259 S 0 0 0 0 0 0 6.5651 -1.3216 -0.9890 O 0 0 0 0 0 0 1.8039 0.0957 -1.7103 C 0 0 1 0 0 0 2.6524 0.5973 -1.2466 H 0 0 0 0 0 0 0.8548 1.1754 -2.2501 C 0 0 0 0 0 0 0.3202 2.0282 -1.0935 C 0 0 0 0 0 0 -0.3287 1.2039 -0.1256 O 0 0 0 0 0 0 0.4544 0.1637 0.4641 C 0 0 0 0 0 0 1.0643 -0.7260 -0.6439 C 0 0 0 0 0 0 1.5213 0.7612 1.4039 C 0 0 0 0 0 0 -0.5438 -0.6540 1.2962 C 0 0 0 0 0 0 1.7289 -2.5819 -5.5651 O 0 0 0 0 0 0 1.3449 -3.0048 -8.2915 H 0 0 0 0 0 0 1.8182 -3.3458 -9.9510 H 0 0 0 0 0 0 2.4500 -4.3359 -8.6381 H 0 0 0 0 0 0 3.0627 -1.3588 -9.0588 H 0 0 0 0 0 0 4.1642 -2.6834 -9.4642 H 0 0 0 0 0 0 5.2420 -0.6450 -9.0103 H 0 0 0 0 0 0 7.1915 0.6393 -8.2837 H 0 0 0 0 0 0 8.0545 0.4205 -5.9617 H 0 0 0 0 0 0 6.9509 -1.1134 -4.3720 H 0 0 0 0 0 0 4.4682 -3.5940 -1.8479 H 0 0 0 0 0 0 6.1328 -3.7228 -1.3464 H 0 0 0 0 0 0 6.4758 -0.3826 -0.9416 H 0 0 0 0 0 0 1.3689 1.8027 -2.9786 H 0 0 0 0 0 0 0.0136 0.7163 -2.7716 H 0 0 0 0 0 0 -0.4040 2.7502 -1.4711 H 0 0 0 0 0 0 1.1202 2.6081 -0.6336 H 0 0 0 0 0 0 1.7333 -1.4696 -0.2099 H 0 0 0 0 0 0 0.2671 -1.2874 -1.1346 H 0 0 0 0 0 0 1.0603 1.4034 2.1549 H 0 0 0 0 0 0 2.0611 -0.0251 1.9321 H 0 0 0 0 0 0 2.2623 1.3606 0.8782 H 0 0 0 0 0 0 -1.3437 -1.0524 0.6710 H 0 0 0 0 0 0 -0.0584 -1.4960 1.7902 H 0 0 0 0 0 0 -1.0117 -0.0399 2.0661 H 0 0 0 0 0 0 2.3478 -2.6233 -6.2838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC01272297 > 10_R_20_12_9_11 > 22_S_15_28_24_23 > -12.5466 > 0.000100944 > 1 > 10_R_20_12_9_11 > 22_S_15_28_24_23 > 10_R_20_12_9_11 > 22_S_15_28_24_23 > ZINC01272297-18 $$$$ ZINC01272298 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.3272 1.3022 1.9675 C 0 0 0 0 0 0 -0.7369 0.0797 1.2633 C 0 0 0 0 0 0 -1.7498 -0.4772 0.4406 O 0 0 0 0 0 0 -1.5799 -1.7647 -0.0175 C 0 0 0 0 0 0 -0.3019 -2.3534 -0.1787 C 0 0 0 0 0 0 -0.1752 -3.6729 -0.6508 C 0 0 0 0 0 0 -1.3225 -4.4177 -0.9742 C 0 0 0 0 0 0 -2.5965 -3.8411 -0.8240 C 0 0 0 0 0 0 -2.7362 -2.5197 -0.3445 C 0 0 0 0 0 0 -4.1420 -1.9424 -0.1681 C 0 0 1 0 0 0 -4.8493 -2.7578 -0.3216 H 0 0 0 0 0 0 -4.3729 -1.3960 1.2363 C 0 0 0 0 0 0 -4.0271 -2.1186 2.4186 C 0 0 0 0 0 0 -4.3011 -1.4999 3.5445 N 0 0 0 0 0 0 -4.8070 -0.3148 3.1563 N 0 0 0 0 0 0 -4.8969 -0.2365 1.7759 C 0 0 0 0 0 0 -5.4182 0.8953 1.1791 N 0 0 0 0 0 0 -5.9222 0.9403 0.0209 C 0 0 0 0 0 0 -6.0616 -0.1569 -1.0049 C 0 0 0 0 0 0 -4.4626 -0.7876 -1.5291 S 0 0 0 0 0 0 -6.4035 2.1447 -0.4191 O 0 0 0 0 0 0 -5.2364 0.6490 4.1653 C 0 0 2 0 0 0 -5.3284 1.6165 3.6738 H 0 0 0 0 0 0 -4.2230 0.8040 5.3096 C 0 0 0 0 0 0 -4.7451 1.8146 6.3375 C 0 0 0 0 0 0 -6.0224 1.4093 6.8291 O 0 0 0 0 0 0 -7.0610 1.2394 5.8617 C 0 0 0 0 0 0 -6.5975 0.2581 4.7602 C 0 0 0 0 0 0 -8.2295 0.6255 6.6460 C 0 0 0 0 0 0 -7.4979 2.6065 5.2972 C 0 0 0 0 0 0 -3.4444 -3.3444 2.5170 O 0 0 0 0 0 0 -0.5880 1.7795 2.6104 H 0 0 0 0 0 0 -1.6742 2.0394 1.2435 H 0 0 0 0 0 0 -2.1775 1.0166 2.5871 H 0 0 0 0 0 0 0.1210 0.3744 0.6578 H 0 0 0 0 0 0 -0.3995 -0.6426 2.0089 H 0 0 0 0 0 0 0.5984 -1.8018 0.0457 H 0 0 0 0 0 0 0.8053 -4.1102 -0.7724 H 0 0 0 0 0 0 -1.2246 -5.4289 -1.3435 H 0 0 0 0 0 0 -3.4700 -4.4225 -1.0823 H 0 0 0 0 0 0 -6.5796 0.2242 -1.8858 H 0 0 0 0 0 0 -6.6748 -0.9646 -0.6048 H 0 0 0 0 0 0 -6.1807 2.7429 0.2766 H 0 0 0 0 0 0 -4.0588 -0.1535 5.8060 H 0 0 0 0 0 0 -3.2564 1.1237 4.9204 H 0 0 0 0 0 0 -4.0557 1.8741 7.1798 H 0 0 0 0 0 0 -4.7948 2.8160 5.9103 H 0 0 0 0 0 0 -7.3472 0.1897 3.9714 H 0 0 0 0 0 0 -6.5118 -0.7446 5.1827 H 0 0 0 0 0 0 -8.5553 1.2861 7.4499 H 0 0 0 0 0 0 -9.0881 0.4352 6.0017 H 0 0 0 0 0 0 -7.9417 -0.3218 7.1034 H 0 0 0 0 0 0 -6.7117 3.1030 4.7315 H 0 0 0 0 0 0 -8.3533 2.4980 4.6301 H 0 0 0 0 0 0 -7.7929 3.2815 6.1011 H 0 0 0 0 0 0 -2.8540 -3.5078 1.7967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC01272298 > 10_S_20_12_9_11 > 22_R_15_28_24_23 > -8.191 > 7.19502e-05 > 1 > 10_S_20_12_9_11 > 22_R_15_28_24_23 > 10_S_20_12_9_11 > 22_R_15_28_24_23 > ZINC01272298-19 $$$$ ZINC01272299 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.2193 0.2494 7.1620 C 0 0 0 0 0 0 -2.7607 1.7057 7.0657 C 0 0 0 0 0 0 -3.0280 2.1774 5.7511 O 0 0 0 0 0 0 -2.7566 3.5009 5.4569 C 0 0 0 0 0 0 -2.1060 4.3794 6.3611 C 0 0 0 0 0 0 -1.8281 5.7099 5.9974 C 0 0 0 0 0 0 -2.1885 6.1814 4.7242 C 0 0 0 0 0 0 -2.8342 5.3218 3.8183 C 0 0 0 0 0 0 -3.1341 3.9876 4.1783 C 0 0 0 0 0 0 -3.8249 3.0554 3.1842 C 0 0 2 0 0 0 -4.3999 2.3359 3.7672 H 0 0 0 0 0 0 -2.8000 2.3051 2.3589 C 0 0 0 0 0 0 -2.2581 1.0292 2.6845 C 0 0 0 0 0 0 -1.3486 0.5919 1.8372 N 0 0 0 0 0 0 -1.2275 1.5842 0.9299 N 0 0 0 0 0 0 -2.0845 2.6272 1.2301 C 0 0 0 0 0 0 -2.1444 3.7951 0.5021 N 0 0 0 0 0 0 -3.2708 4.2720 0.1797 C 0 0 0 0 0 0 -4.6388 3.6975 0.4937 C 0 0 0 0 0 0 -5.1317 3.9135 2.2226 S 0 0 0 0 0 0 -3.3139 5.4498 -0.5174 O 0 0 0 0 0 0 -0.2462 1.4749 -0.1428 C 0 0 2 0 0 0 -0.4577 2.2688 -0.8580 H 0 0 0 0 0 0 -0.3338 0.1329 -0.8837 C 0 0 0 0 0 0 0.7346 0.0699 -1.9817 C 0 0 0 0 0 0 2.0335 0.2714 -1.4253 O 0 0 0 0 0 0 2.2488 1.4948 -0.7177 C 0 0 0 0 0 0 1.1831 1.6536 0.3913 C 0 0 0 0 0 0 3.6389 1.3410 -0.0841 C 0 0 0 0 0 0 2.2721 2.6854 -1.6977 C 0 0 0 0 0 0 -2.5372 0.2530 3.7650 O 0 0 0 0 0 0 -4.2807 0.1556 6.9310 H 0 0 0 0 0 0 -2.6661 -0.3876 6.4713 H 0 0 0 0 0 0 -3.0615 -0.1411 8.1675 H 0 0 0 0 0 0 -1.6933 1.7669 7.2841 H 0 0 0 0 0 0 -3.2974 2.3063 7.8020 H 0 0 0 0 0 0 -1.7988 4.0573 7.3439 H 0 0 0 0 0 0 -1.3302 6.3675 6.6952 H 0 0 0 0 0 0 -1.9690 7.2008 4.4408 H 0 0 0 0 0 0 -3.0979 5.6970 2.8411 H 0 0 0 0 0 0 -5.3904 4.1746 -0.1359 H 0 0 0 0 0 0 -4.6609 2.6369 0.2405 H 0 0 0 0 0 0 -2.4065 5.7001 -0.5955 H 0 0 0 0 0 0 -0.1797 -0.6945 -0.1893 H 0 0 0 0 0 0 -1.3270 -0.0004 -1.3125 H 0 0 0 0 0 0 0.7143 -0.9090 -2.4609 H 0 0 0 0 0 0 0.5325 0.7995 -2.7656 H 0 0 0 0 0 0 1.2832 2.6231 0.8806 H 0 0 0 0 0 0 1.3570 0.9058 1.1671 H 0 0 0 0 0 0 4.4058 1.1965 -0.8455 H 0 0 0 0 0 0 3.9111 2.2195 0.5014 H 0 0 0 0 0 0 3.6754 0.4762 0.5793 H 0 0 0 0 0 0 1.3150 2.8494 -2.1893 H 0 0 0 0 0 0 2.5299 3.6104 -1.1815 H 0 0 0 0 0 0 3.0150 2.5289 -2.4803 H 0 0 0 0 0 0 -2.7578 0.7847 4.5201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC01272299 > 10_R_20_12_9_11 > 22_R_15_28_24_23 > -12.5063 > 7.80302e-05 > 1 > 10_R_20_12_9_11 > 22_R_15_28_24_23 > 10_R_20_12_9_11 > 22_R_15_28_24_23 > ZINC01272299-20 $$$$ ZINC01273545 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.9325 5.2714 -1.3893 C 0 0 0 0 0 0 2.2505 3.7637 -1.3466 C 0 0 0 0 0 0 3.4761 3.5677 -0.4281 C 0 0 0 0 0 0 2.6397 3.2818 -2.7580 C 0 0 0 0 0 0 1.0102 2.9906 -0.8642 C 0 0 0 0 0 0 -0.1936 3.0763 -1.6034 C 0 0 0 0 0 0 -1.3481 2.3824 -1.1943 C 0 0 0 0 0 0 -1.3269 1.5885 -0.0302 C 0 0 0 0 0 0 -0.1316 1.4874 0.7088 C 0 0 0 0 0 0 1.0244 2.1810 0.2989 C 0 0 0 0 0 0 -2.5261 0.8808 0.4168 C 0 0 0 0 0 0 -2.5035 -0.3880 0.8502 N 0 0 0 0 0 0 -3.8144 -0.7109 1.1847 N 0 0 0 0 0 0 -4.5411 0.3865 0.9346 C 0 0 0 0 0 0 -3.7650 1.3961 0.5107 N 0 0 0 0 0 0 -4.1473 2.7400 0.2927 C 0 0 0 0 0 0 -3.6637 3.7451 1.1562 C 0 0 0 0 0 0 -4.0111 5.0936 0.9458 C 0 0 0 0 0 0 -4.8518 5.4572 -0.1358 C 0 0 0 0 0 0 -5.3307 4.4458 -0.9922 C 0 0 0 0 0 0 -4.9833 3.0976 -0.7840 C 0 0 0 0 0 0 -5.2386 6.7499 -0.4158 O 0 0 0 0 0 0 -4.8013 7.7815 0.4551 C 0 0 0 0 0 0 -6.2631 0.5420 1.2732 S 0 0 0 0 0 0 -6.8277 -0.8578 0.2502 C 0 0 0 0 0 0 -6.5758 -0.8195 -1.2579 C 0 0 0 0 0 0 -5.7506 0.0089 -1.7018 O 0 0 0 0 0 0 1.6313 5.6358 -0.4065 H 0 0 0 0 0 0 2.7983 5.8537 -1.7055 H 0 0 0 0 0 0 1.1229 5.5007 -2.0821 H 0 0 0 0 0 0 3.7765 2.5204 -0.3773 H 0 0 0 0 0 0 4.3378 4.1278 -0.7924 H 0 0 0 0 0 0 3.2773 3.9134 0.5870 H 0 0 0 0 0 0 1.8478 3.4594 -3.4856 H 0 0 0 0 0 0 3.5309 3.7921 -3.1239 H 0 0 0 0 0 0 2.8482 2.2112 -2.7620 H 0 0 0 0 0 0 -0.2456 3.6745 -2.5004 H 0 0 0 0 0 0 -2.2550 2.4523 -1.7791 H 0 0 0 0 0 0 -0.1072 0.8700 1.5954 H 0 0 0 0 0 0 1.9123 2.0679 0.9001 H 0 0 0 0 0 0 -3.0200 3.4807 1.9820 H 0 0 0 0 0 0 -3.6172 5.8285 1.6293 H 0 0 0 0 0 0 -5.9751 4.7007 -1.8202 H 0 0 0 0 0 0 -5.3624 2.3411 -1.4559 H 0 0 0 0 0 0 -3.7136 7.8640 0.4596 H 0 0 0 0 0 0 -5.2028 8.7350 0.1125 H 0 0 0 0 0 0 -5.1573 7.6205 1.4736 H 0 0 0 0 0 0 -6.3716 -1.7710 0.6302 H 0 0 0 0 0 0 -7.9009 -0.9657 0.3983 H 0 0 0 0 0 0 -7.2356 -1.6201 -1.9532 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 M CHG 1 50 -1 M END > ZINC01273545 > 2.44382 > 7.92159e-05 > 1 > ZINC01273545-21 $$$$ ZINC01274022 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.5350 1.8621 3.9190 C 0 0 0 0 0 0 1.9755 2.3384 3.7255 C 0 0 0 0 0 0 2.0437 3.0115 2.4787 O 0 0 0 0 0 0 3.2857 3.2500 1.9335 C 0 0 0 0 0 0 4.4601 3.3420 2.7199 C 0 0 0 0 0 0 5.7075 3.5910 2.1182 C 0 0 0 0 0 0 5.7965 3.7577 0.7253 C 0 0 0 0 0 0 4.6360 3.6736 -0.0650 C 0 0 0 0 0 0 3.3796 3.4171 0.5275 C 0 0 0 0 0 0 2.1475 3.2996 -0.3712 C 0 0 1 0 0 0 2.4959 3.3120 -1.4042 H 0 0 0 0 0 0 1.4041 1.9860 -0.1576 C 0 0 0 0 0 0 2.0588 0.7171 -0.1530 C 0 0 0 0 0 0 1.2673 -0.3132 0.0394 N 0 0 0 0 0 0 0.0493 0.2339 0.2149 N 0 0 0 0 0 0 0.0932 1.6113 0.0683 C 0 0 0 0 0 0 -1.0604 2.3613 0.1891 N 0 0 0 0 0 0 -1.2395 3.4990 -0.3304 C 0 0 0 0 0 0 -0.2875 4.3340 -1.1503 C 0 0 0 0 0 0 1.1612 4.8131 -0.2008 S 0 0 0 0 0 0 -2.4471 4.1119 -0.1257 O 0 0 0 0 0 0 -1.0983 -0.6384 0.4562 C 0 0 0 0 0 0 -0.7900 -1.6686 1.5684 C 0 0 0 0 0 0 -2.0513 -2.3261 2.1554 C 0 0 0 0 0 0 -2.5497 -3.5787 1.4129 C 0 0 0 0 0 0 -2.4567 -3.5492 -0.1230 C 0 0 0 0 0 0 -2.7796 -2.1957 -0.7763 C 0 0 0 0 0 0 -1.5509 -1.2735 -0.8732 C 0 0 0 0 0 0 3.3852 0.4544 -0.3062 O 0 0 0 0 0 0 0.4193 1.3359 4.8663 H 0 0 0 0 0 0 -0.1578 2.7035 3.9111 H 0 0 0 0 0 0 0.2425 1.1824 3.1185 H 0 0 0 0 0 0 2.6497 1.4802 3.7408 H 0 0 0 0 0 0 2.2576 3.0122 4.5352 H 0 0 0 0 0 0 4.4227 3.2347 3.7932 H 0 0 0 0 0 0 6.5960 3.6622 2.7289 H 0 0 0 0 0 0 6.7538 3.9559 0.2643 H 0 0 0 0 0 0 4.7171 3.8089 -1.1340 H 0 0 0 0 0 0 -0.7881 5.2428 -1.4865 H 0 0 0 0 0 0 0.0099 3.7888 -2.0462 H 0 0 0 0 0 0 -2.9015 3.5209 0.4539 H 0 0 0 0 0 0 -1.9080 -0.0047 0.8174 H 0 0 0 0 0 0 -0.0814 -2.4218 1.2209 H 0 0 0 0 0 0 -0.2829 -1.1438 2.3789 H 0 0 0 0 0 0 -2.8535 -1.5897 2.2128 H 0 0 0 0 0 0 -1.8517 -2.6089 3.1897 H 0 0 0 0 0 0 -3.5851 -3.7575 1.7058 H 0 0 0 0 0 0 -1.9944 -4.4482 1.7677 H 0 0 0 0 0 0 -3.1375 -4.3059 -0.5153 H 0 0 0 0 0 0 -1.4625 -3.8733 -0.4345 H 0 0 0 0 0 0 -3.6083 -1.7002 -0.2693 H 0 0 0 0 0 0 -3.1254 -2.3885 -1.7926 H 0 0 0 0 0 0 -1.7802 -0.4679 -1.5717 H 0 0 0 0 0 0 -0.7181 -1.8174 -1.3219 H 0 0 0 0 0 0 3.9191 1.1395 0.0671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 21 41 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC01274022 > 10_S_20_12_9_11 > 11.5856 > 9.85254e-05 > 1 > 10_S_20_12_9_11 > 10_S_20_12_9_11 > ZINC01274022-22 $$$$ ZINC01476632 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.9638 5.0541 0.1273 C 0 0 0 0 0 0 2.3986 3.7752 -0.6152 C 0 0 0 0 0 0 3.5089 3.1017 0.2202 C 0 0 0 0 0 0 3.0044 4.1559 -1.9805 C 0 0 0 0 0 0 1.1753 2.8663 -0.8303 C 0 0 0 0 0 0 0.0748 3.3457 -1.5790 C 0 0 0 0 0 0 -1.0653 2.5466 -1.7886 C 0 0 0 0 0 0 -1.1348 1.2460 -1.2481 C 0 0 0 0 0 0 -0.0401 0.7561 -0.5081 C 0 0 0 0 0 0 1.1014 1.5547 -0.2997 C 0 0 0 0 0 0 -2.3155 0.4009 -1.4354 C 0 0 0 0 0 0 -2.2320 -0.9019 -1.7443 N 0 0 0 0 0 0 -3.5361 -1.3792 -1.8189 N 0 0 0 0 0 0 -4.3257 -0.3396 -1.5335 C 0 0 0 0 0 0 -3.6037 0.7730 -1.3205 N 0 0 0 0 0 0 -4.1006 2.0514 -0.9931 C 0 0 0 0 0 0 -4.0365 2.5143 0.3360 C 0 0 0 0 0 0 -4.5977 3.7587 0.6748 C 0 0 0 0 0 0 -5.2121 4.5615 -0.3154 C 0 0 0 0 0 0 -5.2214 4.1157 -1.6519 C 0 0 0 0 0 0 -4.6814 2.8604 -1.9917 C 0 0 0 0 0 0 -5.8170 5.7640 -0.0369 O 0 0 0 0 0 0 -6.4533 5.8552 1.2328 C 0 0 0 0 0 0 -6.0889 -0.4306 -1.4633 S 0 0 0 0 0 0 -6.3115 -0.1023 0.3191 C 0 0 0 0 0 0 -7.2013 1.1319 0.5783 C 0 0 0 0 0 0 -7.0864 1.6669 2.0088 C 0 0 0 0 0 0 -6.1716 1.2259 2.7391 O 0 0 0 0 0 0 1.5102 4.8126 1.0896 H 0 0 0 0 0 0 2.8107 5.7132 0.3196 H 0 0 0 0 0 0 1.2321 5.6302 -0.4389 H 0 0 0 0 0 0 3.8840 2.1984 -0.2625 H 0 0 0 0 0 0 4.3616 3.7674 0.3563 H 0 0 0 0 0 0 3.1547 2.8320 1.2160 H 0 0 0 0 0 0 2.3009 4.7096 -2.6021 H 0 0 0 0 0 0 3.8894 4.7819 -1.8640 H 0 0 0 0 0 0 3.3011 3.2669 -2.5383 H 0 0 0 0 0 0 0.0917 4.3400 -1.9989 H 0 0 0 0 0 0 -1.8878 2.9399 -2.3666 H 0 0 0 0 0 0 -0.0831 -0.2406 -0.0919 H 0 0 0 0 0 0 1.9060 1.1312 0.2800 H 0 0 0 0 0 0 -3.6209 1.8955 1.1190 H 0 0 0 0 0 0 -4.5858 4.0550 1.7130 H 0 0 0 0 0 0 -5.6896 4.7243 -2.4103 H 0 0 0 0 0 0 -4.7382 2.5110 -3.0118 H 0 0 0 0 0 0 -5.7272 5.9908 2.0346 H 0 0 0 0 0 0 -7.1194 6.7173 1.2431 H 0 0 0 0 0 0 -7.0573 4.9715 1.4472 H 0 0 0 0 0 0 -6.7602 -0.9772 0.7885 H 0 0 0 0 0 0 -5.3325 0.0100 0.7849 H 0 0 0 0 0 0 -6.9259 1.9477 -0.0874 H 0 0 0 0 0 0 -8.2450 0.8983 0.3726 H 0 0 0 0 0 0 -7.9002 2.5561 2.3354 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC01476632 > 9.89348 > 6.56449e-05 > 1 > ZINC01476632-23 $$$$ ZINC01485788 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 7.9353 4.7568 6.8210 C 0 0 0 0 0 0 6.5392 4.8500 7.4551 C 0 0 2 0 0 0 6.6481 5.4016 8.3895 H 0 0 0 0 0 0 5.9309 3.4761 7.8019 C 0 0 1 0 0 0 6.5541 2.9923 8.5548 H 0 0 0 0 0 0 4.4568 3.2487 8.1952 C 0 0 1 0 0 0 4.3680 2.8709 9.2151 H 0 0 0 0 0 0 3.1872 3.9928 7.7213 C 0 0 0 0 0 0 2.4416 2.9634 6.8712 C 0 0 0 0 0 0 3.2328 1.8936 6.6219 C 0 0 0 0 0 0 4.4401 2.1659 7.2216 N 0 0 0 0 0 0 5.6614 2.4743 6.6651 C 0 0 0 0 0 0 6.2096 2.1548 5.6305 O 0 0 0 0 0 0 3.0932 0.4921 5.8840 C 0 0 0 0 0 0 3.9840 -0.3483 6.1297 O 0 0 0 0 0 0 1.0935 3.2020 6.3319 C 0 0 0 0 0 0 0.0406 3.7100 7.1237 C 0 0 0 0 0 0 -1.2718 3.7648 6.5999 C 0 0 0 0 0 0 -1.5397 3.2346 5.3173 C 0 0 0 0 0 0 -0.4704 2.7425 4.5276 C 0 0 0 0 0 0 0.8410 2.8378 5.0056 C 0 0 0 0 0 0 -1.0301 2.1267 3.3848 C 0 0 0 0 0 0 -0.4837 1.3576 2.3401 C 0 0 0 0 0 0 -1.2937 0.8060 1.4166 N 0 3 0 0 0 0 -2.6402 1.0075 1.4237 C 0 0 0 0 0 0 -3.2482 1.7843 2.4357 C 0 0 0 0 0 0 -2.4337 2.3293 3.4484 C 0 0 0 0 0 0 -2.7376 3.0574 4.6092 N 0 0 0 0 0 0 -4.0524 3.4732 5.0549 C 0 0 0 0 0 0 -0.6886 -0.0411 0.3797 C 0 0 0 0 0 0 5.7312 5.6629 6.6247 O 0 0 0 0 0 0 8.6041 4.1565 7.4386 H 0 0 0 0 0 0 7.8960 4.2909 5.8351 H 0 0 0 0 0 0 8.3913 5.7399 6.7051 H 0 0 0 0 0 0 3.3996 4.8693 7.1124 H 0 0 0 0 0 0 2.5791 4.3078 8.5684 H 0 0 0 0 0 0 0.2304 4.0160 8.1414 H 0 0 0 0 0 0 -2.0746 4.1366 7.2176 H 0 0 0 0 0 0 1.6514 2.4801 4.3896 H 0 0 0 0 0 0 0.5715 1.1255 2.2830 H 0 0 0 0 0 0 -3.2051 0.5273 0.6386 H 0 0 0 0 0 0 -4.3202 1.9230 2.4620 H 0 0 0 0 0 0 -3.9755 4.3993 5.6253 H 0 0 0 0 0 0 -4.7054 3.6465 4.2003 H 0 0 0 0 0 0 -4.4836 2.6994 5.6904 H 0 0 0 0 0 0 -0.4553 -1.0075 0.8285 H 0 0 0 0 0 0 0.2257 0.4372 0.0256 H 0 0 0 0 0 0 -1.3810 -0.1662 -0.4527 H 0 0 0 0 0 0 6.1954 6.4615 6.4282 H 0 0 0 0 0 0 2.1017 0.3016 5.1390 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 28 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M CHG 2 24 1 50 -1 M END > ZINC01485788 > 2_R_31_4_1_3 > 4_R_12_2_6_5 > 6_R_11_4_8_7 > 6.61022 > 0.000119698 > 1 > 2_R_31_4_1_3 > 4_R_12_2_6_5 > 6_R_11_4_8_7 > 2_R_31_4_1_3 > 4_R_12_2_6_5 > 6_R_11_4_8_7 > ZINC01485788-24 $$$$ ZINC01491332 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 4.2400 4.6539 -1.9838 C 0 0 0 0 0 0 3.1777 3.5827 -1.7326 C 0 0 0 0 0 0 2.5913 3.8323 -0.4624 O 0 0 0 0 0 0 1.4015 3.0798 -0.1800 C 0 0 2 0 0 0 0.6353 3.3574 -0.9053 H 0 0 0 0 0 0 0.9183 3.4828 1.2268 C 0 0 0 0 0 0 0.5086 4.9616 1.3075 C 0 0 0 0 0 0 0.0172 5.3666 2.6866 C 0 0 0 0 0 0 0.9223 5.4307 3.7639 C 0 0 0 0 0 0 0.4705 5.8099 5.0411 C 0 0 0 0 0 0 -0.8853 6.1314 5.2463 C 0 0 0 0 0 0 -1.8063 6.0730 4.1701 C 0 0 0 0 0 0 -1.3408 5.6844 2.8975 C 0 0 0 0 0 0 -3.1472 6.3734 4.2793 O 0 0 0 0 0 0 -3.6293 6.8496 5.5284 C 0 0 0 0 0 0 -5.1188 7.1766 5.3865 C 0 0 0 0 0 0 -5.6874 7.7807 6.6340 C 0 0 0 0 0 0 -5.9276 9.0963 6.9380 C 0 0 0 0 0 0 -6.4465 9.1787 8.2017 O 0 0 0 0 0 0 -6.4998 7.8874 8.6279 C 0 0 0 0 0 0 -6.0557 7.0131 7.7294 N 0 0 0 0 0 0 -7.0208 7.5928 9.9966 C 0 0 0 0 0 0 -6.1289 8.2102 11.0828 C 0 0 0 0 0 0 -8.4923 8.0059 10.1398 C 0 0 0 0 0 0 -5.7313 10.3659 6.1824 C 0 0 0 0 0 0 1.5975 1.5472 -0.2892 C 0 0 0 0 0 0 1.8779 0.9056 0.7481 O 0 0 0 0 0 0 4.7205 4.5034 -2.9500 H 0 0 0 0 0 0 3.7967 5.6492 -1.9742 H 0 0 0 0 0 0 5.0099 4.6185 -1.2132 H 0 0 0 0 0 0 3.6420 2.5960 -1.7611 H 0 0 0 0 0 0 2.4202 3.6169 -2.5172 H 0 0 0 0 0 0 0.0731 2.8537 1.5090 H 0 0 0 0 0 0 1.7087 3.2685 1.9467 H 0 0 0 0 0 0 1.3591 5.5914 1.0442 H 0 0 0 0 0 0 -0.2634 5.1675 0.5659 H 0 0 0 0 0 0 1.9622 5.1781 3.6092 H 0 0 0 0 0 0 1.1669 5.8485 5.8653 H 0 0 0 0 0 0 -1.1933 6.4131 6.2408 H 0 0 0 0 0 0 -2.0388 5.6298 2.0752 H 0 0 0 0 0 0 -3.4894 6.0973 6.3064 H 0 0 0 0 0 0 -3.0846 7.7493 5.8198 H 0 0 0 0 0 0 -5.2573 7.8579 4.5471 H 0 0 0 0 0 0 -5.6633 6.2679 5.1291 H 0 0 0 0 0 0 -6.9756 6.5097 10.1180 H 0 0 0 0 0 0 -6.1046 9.2973 11.0006 H 0 0 0 0 0 0 -6.4845 7.9546 12.0807 H 0 0 0 0 0 0 -5.1039 7.8487 10.9918 H 0 0 0 0 0 0 -8.8828 7.7470 11.1238 H 0 0 0 0 0 0 -8.6143 9.0804 9.9997 H 0 0 0 0 0 0 -9.1087 7.5029 9.3938 H 0 0 0 0 0 0 -6.4955 10.4777 5.4135 H 0 0 0 0 0 0 -5.7880 11.2289 6.8457 H 0 0 0 0 0 0 -4.7561 10.3783 5.6953 H 0 0 0 0 0 0 1.4650 1.0453 -1.4283 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 26 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC01491332 > 4_R_3_26_6_5 > 1.37517 > 7.44321e-05 > 1 > 4_R_3_26_6_5 > 4_R_3_26_6_5 > ZINC01491332-25 $$$$ ZINC01492289 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.5038 1.0335 -0.1074 C 0 0 0 0 0 0 0.0685 1.8872 1.0845 C 0 0 0 0 0 0 0.1120 1.0720 2.2466 O 0 0 0 0 0 0 -0.5171 1.6332 3.4098 C 0 0 1 0 0 0 -1.5726 1.7997 3.1896 H 0 0 0 0 0 0 -0.4182 0.6109 4.5602 C 0 0 0 0 0 0 -1.2161 -0.6618 4.3109 C 0 0 0 0 0 0 -2.4940 -0.8236 4.8819 C 0 0 0 0 0 0 -3.2322 -2.0011 4.6520 C 0 0 0 0 0 0 -2.6992 -3.0360 3.8426 C 0 0 0 0 0 0 -1.4206 -2.8637 3.2759 C 0 0 0 0 0 0 -0.6825 -1.6871 3.5061 C 0 0 0 0 0 0 -3.3512 -4.2176 3.5627 O 0 0 0 0 0 0 -4.6570 -4.4031 4.0898 C 0 0 0 0 0 0 -5.1787 -5.7637 3.6150 C 0 0 0 0 0 0 -6.5211 -6.0350 4.1149 N 0 0 0 0 0 0 -7.7098 -5.6999 3.4741 C 0 0 0 0 0 0 -8.7399 -6.1209 4.2661 C 0 0 0 0 0 0 -8.1829 -6.7250 5.4235 C 0 0 0 0 0 0 -6.8222 -6.6652 5.3176 C 0 0 0 0 0 0 -5.7603 -7.1410 6.2580 C 0 0 0 0 0 0 -5.0719 -8.4660 6.0432 C 0 0 0 0 0 0 -6.0132 -8.2831 7.2126 C 0 0 0 0 0 0 -7.7447 -4.9994 2.1537 C 0 0 0 0 0 0 0.0750 2.9991 3.8368 C 0 0 0 0 0 0 0.9423 3.0166 4.7396 O 0 0 0 0 0 0 -0.1584 0.1770 -0.2315 H 0 0 0 0 0 0 1.5171 0.6597 0.0380 H 0 0 0 0 0 0 0.4856 1.6156 -1.0281 H 0 0 0 0 0 0 0.7365 2.7439 1.1836 H 0 0 0 0 0 0 -0.9407 2.2684 0.9214 H 0 0 0 0 0 0 0.6288 0.3541 4.7244 H 0 0 0 0 0 0 -0.7589 1.0711 5.4887 H 0 0 0 0 0 0 -2.9111 -0.0380 5.4953 H 0 0 0 0 0 0 -4.2062 -2.0800 5.1084 H 0 0 0 0 0 0 -1.0019 -3.6388 2.6524 H 0 0 0 0 0 0 0.2914 -1.5582 3.0551 H 0 0 0 0 0 0 -4.6314 -4.3741 5.1800 H 0 0 0 0 0 0 -5.3216 -3.6102 3.7438 H 0 0 0 0 0 0 -5.1844 -5.8049 2.5264 H 0 0 0 0 0 0 -4.5066 -6.5574 3.9397 H 0 0 0 0 0 0 -9.7898 -6.0031 4.0400 H 0 0 0 0 0 0 -8.7242 -7.1564 6.2527 H 0 0 0 0 0 0 -5.1603 -6.3125 6.6300 H 0 0 0 0 0 0 -5.4141 -9.0790 5.2116 H 0 0 0 0 0 0 -4.0054 -8.5151 6.2531 H 0 0 0 0 0 0 -5.5759 -8.2107 8.2062 H 0 0 0 0 0 0 -6.9759 -8.7876 7.1620 H 0 0 0 0 0 0 -7.3332 -5.6305 1.3660 H 0 0 0 0 0 0 -8.7682 -4.7473 1.8758 H 0 0 0 0 0 0 -7.1736 -4.0715 2.1839 H 0 0 0 0 0 0 -0.3636 4.0139 3.2492 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC01492289 > 4_S_3_25_6_5 > 17.1085 > 9.98645e-05 > 1 > 4_S_3_25_6_5 > 4_S_3_25_6_5 > ZINC01492289-26 $$$$ ZINC01534210 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.8575 0.5983 -3.3446 C 0 0 0 0 0 0 -4.2674 1.0581 -1.9411 C 0 0 0 0 0 0 -3.1300 0.9138 -0.9203 C 0 0 0 0 0 0 -3.5417 1.3752 0.4869 C 0 0 0 0 0 0 -2.4239 1.2025 1.5057 C 0 0 0 0 0 0 -2.3257 0.1331 2.3184 C 0 0 0 0 0 0 -1.3350 -0.0602 3.2805 N 0 0 0 0 0 0 -0.3769 0.9586 3.4413 C 0 0 0 0 0 0 -0.3850 2.0943 2.6932 C 0 0 0 0 0 0 -1.4194 2.2837 1.6423 C 0 0 0 0 0 0 -1.4346 3.2802 0.9148 O 0 0 0 0 0 0 0.6210 3.2300 2.8667 C 0 0 0 0 0 0 1.3941 3.1409 4.1901 C 0 0 0 0 0 0 1.8716 1.7085 4.4346 C 0 0 0 0 0 0 0.6844 0.7360 4.5247 C 0 0 0 0 0 0 -1.4169 -1.2529 4.1307 C 0 0 0 0 0 0 -1.9412 -1.0186 5.5377 C 0 0 0 0 0 0 -1.4565 -1.8114 6.5975 C 0 0 0 0 0 0 -1.9607 -1.6391 7.9004 C 0 0 0 0 0 0 -2.9656 -0.6860 8.1690 C 0 0 0 0 0 0 -3.4395 0.1107 7.1045 C 0 0 0 0 0 0 -2.9359 -0.0518 5.7991 C 0 0 0 0 0 0 -3.4834 -0.4944 9.5391 C 0 0 0 0 0 0 -3.2660 0.7790 10.1173 C 0 0 0 0 0 0 -3.6655 1.0720 11.4331 C 0 0 0 0 0 0 -4.2930 0.0814 12.2036 C 0 0 0 0 0 0 -4.5241 -1.1883 11.6454 C 0 0 0 0 0 0 -4.1424 -1.4981 10.3174 C 0 0 0 0 0 0 -4.4722 -2.8850 9.8039 C 0 0 0 0 0 0 -4.5489 -3.1089 8.5764 O 0 0 0 0 0 0 -3.5638 -0.4518 -3.3457 H 0 0 0 0 0 0 -4.6826 0.7132 -4.0479 H 0 0 0 0 0 0 -3.0168 1.1823 -3.7205 H 0 0 0 0 0 0 -5.1323 0.4810 -1.6110 H 0 0 0 0 0 0 -4.5898 2.0995 -1.9832 H 0 0 0 0 0 0 -2.8046 -0.1267 -0.8802 H 0 0 0 0 0 0 -2.2679 1.4941 -1.2533 H 0 0 0 0 0 0 -3.8625 2.4181 0.4691 H 0 0 0 0 0 0 -4.4068 0.8014 0.8209 H 0 0 0 0 0 0 -3.0544 -0.6634 2.2646 H 0 0 0 0 0 0 1.3119 3.1956 2.0238 H 0 0 0 0 0 0 0.1100 4.1926 2.8141 H 0 0 0 0 0 0 2.2392 3.8300 4.1776 H 0 0 0 0 0 0 0.7505 3.4532 5.0142 H 0 0 0 0 0 0 2.5337 1.4039 3.6228 H 0 0 0 0 0 0 2.4618 1.6565 5.3503 H 0 0 0 0 0 0 0.1986 0.8616 5.4938 H 0 0 0 0 0 0 1.0747 -0.2801 4.4951 H 0 0 0 0 0 0 -2.0717 -1.9934 3.6702 H 0 0 0 0 0 0 -0.4446 -1.7411 4.1791 H 0 0 0 0 0 0 -0.7138 -2.5742 6.4207 H 0 0 0 0 0 0 -1.6099 -2.2708 8.7035 H 0 0 0 0 0 0 -4.2143 0.8378 7.2948 H 0 0 0 0 0 0 -3.3319 0.5576 5.0013 H 0 0 0 0 0 0 -2.7664 1.5408 9.5380 H 0 0 0 0 0 0 -3.4827 2.0503 11.8504 H 0 0 0 0 0 0 -4.6015 0.2872 13.2173 H 0 0 0 0 0 0 -5.0155 -1.9488 12.2360 H 0 0 0 0 0 0 -4.6942 -3.7867 10.6451 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC01534210 > 40.728 > 7.63515e-05 > 1 > ZINC01534210-27 $$$$ ZINC01534279 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -10.2604 2.7017 -6.5993 C 0 0 0 0 0 0 -8.9819 3.4808 -6.2703 C 0 0 0 0 0 0 -8.5770 3.3472 -4.7940 C 0 0 0 0 0 0 -7.2960 4.1232 -4.4524 C 0 0 0 0 0 0 -6.9255 3.9788 -3.0156 C 0 0 0 0 0 0 -7.4004 4.8104 -2.0453 N 0 0 0 0 0 0 -6.8710 4.2415 -0.9664 C 0 0 0 0 0 0 -6.1231 3.1656 -1.2595 N 0 0 0 0 0 0 -6.1567 2.9766 -2.6011 N 0 0 0 0 0 0 -5.3399 2.2760 -0.4140 C 0 0 0 0 0 0 -6.2153 1.4184 0.4833 C 0 0 0 0 0 0 -7.1715 0.5459 -0.0794 C 0 0 0 0 0 0 -7.9711 -0.2607 0.7544 C 0 0 0 0 0 0 -7.8197 -0.2020 2.1553 C 0 0 0 0 0 0 -6.8718 0.6763 2.7175 C 0 0 0 0 0 0 -6.0632 1.4743 1.8859 C 0 0 0 0 0 0 -8.6692 -0.9703 2.9843 N 0 0 0 0 0 0 -10.0489 -0.8166 2.9835 C 0 0 0 0 0 0 -10.5872 -1.6767 3.8972 C 0 0 0 0 0 0 -9.5079 -2.3928 4.4839 C 0 0 0 0 0 0 -8.3390 -1.9618 3.9164 C 0 0 0 0 0 0 -6.9593 -2.4463 4.2060 C 0 0 0 0 0 0 -6.8266 -3.2999 5.1116 O 0 0 0 0 0 0 -7.0501 4.7743 0.4202 C 0 0 0 0 0 0 -5.9823 5.8121 0.7959 C 0 0 0 0 0 0 -6.1494 6.3396 2.2287 C 0 0 0 0 0 0 -5.0781 7.3700 2.6037 C 0 0 0 0 0 0 -10.1361 1.6369 -6.3987 H 0 0 0 0 0 0 -11.1032 3.0572 -6.0055 H 0 0 0 0 0 0 -10.5251 2.8124 -7.6512 H 0 0 0 0 0 0 -9.1284 4.5333 -6.5163 H 0 0 0 0 0 0 -8.1702 3.1246 -6.9061 H 0 0 0 0 0 0 -8.4309 2.2948 -4.5456 H 0 0 0 0 0 0 -9.3873 3.7023 -4.1554 H 0 0 0 0 0 0 -7.4259 5.1826 -4.6744 H 0 0 0 0 0 0 -6.4664 3.7732 -5.0674 H 0 0 0 0 0 0 -4.6531 2.8785 0.1806 H 0 0 0 0 0 0 -4.7284 1.6241 -1.0395 H 0 0 0 0 0 0 -7.2877 0.4882 -1.1520 H 0 0 0 0 0 0 -8.6969 -0.9350 0.3259 H 0 0 0 0 0 0 -6.7439 0.6957 3.7902 H 0 0 0 0 0 0 -5.3210 2.1144 2.3382 H 0 0 0 0 0 0 -10.5151 -0.0953 2.3299 H 0 0 0 0 0 0 -11.6374 -1.7824 4.1225 H 0 0 0 0 0 0 -9.5493 -3.1596 5.2436 H 0 0 0 0 0 0 -8.0413 5.2241 0.4840 H 0 0 0 0 0 0 -7.0522 3.9502 1.1314 H 0 0 0 0 0 0 -4.9929 5.3666 0.6862 H 0 0 0 0 0 0 -6.0270 6.6413 0.0883 H 0 0 0 0 0 0 -7.1371 6.7890 2.3412 H 0 0 0 0 0 0 -6.1091 5.5069 2.9329 H 0 0 0 0 0 0 -5.1135 8.2359 1.9419 H 0 0 0 0 0 0 -5.2221 7.7257 3.6243 H 0 0 0 0 0 0 -4.0779 6.9399 2.5414 H 0 0 0 0 0 0 -5.9777 -2.0128 3.5646 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC01534279 > 15.0277 > 7.14993e-05 > 1 > ZINC01534279-28 $$$$ ZINC01534421 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.9455 3.3977 0.3018 C 0 0 0 0 0 0 -3.3141 2.0620 -0.1062 C 0 0 0 0 0 0 -1.8239 1.9764 0.2530 C 0 0 0 0 0 0 -1.2122 0.6253 -0.1678 C 0 0 0 0 0 0 0.2562 0.4158 0.2045 C 0 0 0 0 0 0 0.8656 -0.7970 0.2942 C 0 0 0 0 0 0 2.2946 -0.8381 0.6871 C 0 0 0 0 0 0 2.9039 -1.9006 0.8092 O 0 0 0 0 0 0 2.9539 0.3778 0.9297 N 0 0 0 0 0 0 2.2935 1.4845 0.7978 C 0 0 0 0 0 0 0.9612 1.5789 0.4490 N 0 0 0 0 0 0 0.4702 2.4494 0.3125 H 0 0 0 0 0 0 2.9775 2.8208 1.0317 C 0 0 0 0 0 0 2.1603 3.8023 1.8897 C 0 0 0 0 0 0 0.1412 -2.1177 0.0139 C 0 0 0 0 0 0 -0.4899 -2.1839 -1.3663 C 0 0 0 0 0 0 -1.8682 -2.4502 -1.4984 C 0 0 0 0 0 0 -2.4894 -2.3416 -2.7562 C 0 0 0 0 0 0 -1.7474 -1.9747 -3.8977 C 0 0 0 0 0 0 -0.3569 -1.7753 -3.7697 C 0 0 0 0 0 0 0.2715 -1.8786 -2.5138 C 0 0 0 0 0 0 -2.4142 -1.8054 -5.2007 C 0 0 0 0 0 0 -2.1577 -2.7968 -6.1758 C 0 0 0 0 0 0 -2.7738 -2.7629 -7.4394 C 0 0 0 0 0 0 -3.6685 -1.7261 -7.7468 C 0 0 0 0 0 0 -3.9296 -0.7273 -6.7913 C 0 0 0 0 0 0 -3.3090 -0.7359 -5.5185 C 0 0 0 0 0 0 -3.6322 0.4049 -4.5726 C 0 0 0 0 0 0 -2.8768 0.6778 -3.6141 O 0 0 0 0 0 0 -3.8800 3.5577 1.3777 H 0 0 0 0 0 0 -3.4537 4.2314 -0.1998 H 0 0 0 0 0 0 -4.9990 3.4222 0.0213 H 0 0 0 0 0 0 -3.4356 1.9198 -1.1837 H 0 0 0 0 0 0 -3.8583 1.2430 0.3651 H 0 0 0 0 0 0 -1.6977 2.1221 1.3263 H 0 0 0 0 0 0 -1.3071 2.7923 -0.2530 H 0 0 0 0 0 0 -1.3191 0.5002 -1.2486 H 0 0 0 0 0 0 -1.8027 -0.1687 0.2886 H 0 0 0 0 0 0 3.9402 2.6430 1.5137 H 0 0 0 0 0 0 3.2030 3.2705 0.0641 H 0 0 0 0 0 0 1.2391 4.1108 1.3951 H 0 0 0 0 0 0 1.8963 3.3579 2.8502 H 0 0 0 0 0 0 2.7369 4.7049 2.0916 H 0 0 0 0 0 0 0.8077 -2.9747 0.1064 H 0 0 0 0 0 0 -0.6222 -2.2519 0.7801 H 0 0 0 0 0 0 -2.4738 -2.6683 -0.6322 H 0 0 0 0 0 0 -3.5568 -2.4785 -2.8452 H 0 0 0 0 0 0 0.2167 -1.4870 -4.6372 H 0 0 0 0 0 0 1.3256 -1.6617 -2.4286 H 0 0 0 0 0 0 -1.4822 -3.6045 -5.9374 H 0 0 0 0 0 0 -2.5652 -3.5339 -8.1651 H 0 0 0 0 0 0 -4.1539 -1.6877 -8.7101 H 0 0 0 0 0 0 -4.6122 0.0756 -7.0318 H 0 0 0 0 0 0 -4.6592 1.0857 -4.8006 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC01534421 > 14.8612 > 5.73357e-05 > 1 > ZINC01534421-29 $$$$ ZINC01534674 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.3317 1.0468 1.0237 C 0 0 0 0 0 0 0.7999 0.8500 -0.4280 C 0 0 0 0 0 0 -0.1438 1.4358 -1.4046 N 0 0 0 0 0 0 -1.1534 0.6265 -1.9701 C 0 0 0 0 0 0 -1.9437 1.1116 -2.9436 C 0 0 0 0 0 0 -1.7512 2.4452 -3.4502 C 0 0 0 0 0 0 -2.2586 2.7763 -4.6021 N 0 0 0 0 0 0 -1.9880 3.9719 -5.2808 C 0 0 0 0 0 0 -3.0286 4.9210 -5.4429 C 0 0 0 0 0 0 -2.7843 6.1278 -6.1314 C 0 0 0 0 0 0 -1.5185 6.4017 -6.6869 C 0 0 0 0 0 0 -0.4967 5.4395 -6.5567 C 0 0 0 0 0 0 -0.7213 4.2245 -5.8748 C 0 0 0 0 0 0 0.4145 3.2189 -5.8068 C 0 0 0 0 0 0 -1.2667 7.6937 -7.4190 C 0 0 0 0 0 0 -0.1334 7.8959 -7.9115 O 0 0 0 0 0 0 -4.4162 4.6642 -4.8832 C 0 0 0 0 0 0 -0.9732 3.2665 -2.5834 N 0 0 0 0 0 0 -0.0282 2.7548 -1.7428 C 0 0 0 0 0 0 0.8356 3.4683 -1.2260 O 0 0 0 0 0 0 -1.1539 4.7307 -2.5866 C 0 0 0 0 0 0 -1.3664 -0.7580 -1.5219 C 0 0 0 0 0 0 -2.2369 -1.0233 -0.4506 C 0 0 0 0 0 0 -2.4271 -2.3476 -0.0167 C 0 0 0 0 0 0 -1.7469 -3.4190 -0.6497 C 0 0 0 0 0 0 -0.8694 -3.1496 -1.7271 C 0 0 0 0 0 0 -0.6840 -1.8121 -2.1580 C 0 0 0 0 0 0 -0.2333 -4.2302 -2.3031 O 0 0 0 0 0 0 0.6538 -3.9951 -3.3862 C 0 0 0 0 0 0 -1.8881 -4.7388 -0.2731 O 0 0 0 0 0 0 -2.7582 -5.0466 0.8049 C 0 0 0 0 0 0 1.0477 0.6110 1.7208 H 0 0 0 0 0 0 0.2421 2.1061 1.2684 H 0 0 0 0 0 0 -0.6336 0.5775 1.2073 H 0 0 0 0 0 0 0.9713 -0.2081 -0.6198 H 0 0 0 0 0 0 1.7896 1.2968 -0.5448 H 0 0 0 0 0 0 -2.6892 0.4610 -3.3784 H 0 0 0 0 0 0 -3.5653 6.8650 -6.2512 H 0 0 0 0 0 0 0.4649 5.6538 -7.0011 H 0 0 0 0 0 0 0.0474 2.2051 -5.9637 H 0 0 0 0 0 0 1.1585 3.4236 -6.5769 H 0 0 0 0 0 0 0.9087 3.2739 -4.8375 H 0 0 0 0 0 0 -4.3749 4.5429 -3.8015 H 0 0 0 0 0 0 -5.0916 5.4901 -5.1069 H 0 0 0 0 0 0 -4.8335 3.7575 -5.3205 H 0 0 0 0 0 0 -0.9539 5.1731 -1.6093 H 0 0 0 0 0 0 -0.4763 5.2056 -3.2971 H 0 0 0 0 0 0 -2.1750 5.0196 -2.8307 H 0 0 0 0 0 0 -2.7557 -0.2127 0.0407 H 0 0 0 0 0 0 -3.1012 -2.5148 0.8084 H 0 0 0 0 0 0 -0.0194 -1.5678 -2.9721 H 0 0 0 0 0 0 1.0679 -4.9452 -3.7233 H 0 0 0 0 0 0 0.1378 -3.5420 -4.2337 H 0 0 0 0 0 0 1.4888 -3.3599 -3.0875 H 0 0 0 0 0 0 -2.4319 -4.5690 1.7296 H 0 0 0 0 0 0 -3.7850 -4.7511 0.5855 H 0 0 0 0 0 0 -2.7545 -6.1236 0.9719 H 0 0 0 0 0 0 -2.1990 8.5244 -7.5124 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 58 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC01534674 > 47.2977 > 0.000101244 > 1 > ZINC01534674-30 $$$$ ZINC01540769 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.7198 -2.4586 -0.7651 C 0 0 0 0 0 0 5.1813 -1.4495 0.2693 C 0 0 0 0 0 0 5.8121 -0.0627 -0.0080 C 0 0 0 0 0 0 5.5854 -1.9129 1.6831 C 0 0 0 0 0 0 3.6352 -1.4313 0.1831 C 0 0 0 0 0 0 3.0101 -2.4786 0.3419 O 0 0 0 0 0 0 3.0476 -0.2593 -0.0916 N 0 0 0 0 0 0 1.6662 -0.0190 -0.2796 C 0 0 0 0 0 0 1.2920 0.7667 -1.3904 C 0 0 0 0 0 0 -0.0674 1.0605 -1.6226 C 0 0 0 0 0 0 -1.0529 0.5893 -0.7343 C 0 0 0 0 0 0 -0.6775 -0.1646 0.3949 C 0 0 0 0 0 0 0.6784 -0.4612 0.6338 C 0 0 0 0 0 0 1.0147 -1.1239 1.7667 F 0 0 0 0 0 0 2.2589 1.2313 -2.2456 O 0 0 0 0 0 0 2.4819 2.5846 -2.2752 C 0 0 0 0 0 0 2.5129 3.2452 -3.5155 C 0 0 0 0 0 0 2.7472 4.6318 -3.5770 C 0 0 0 0 0 0 2.9429 5.3961 -2.3979 C 0 0 0 0 0 0 2.9458 4.7083 -1.1595 C 0 0 0 0 0 0 2.7129 3.3215 -1.0948 C 0 0 0 0 0 0 3.2337 6.9202 -2.4416 C 0 0 0 0 0 0 4.7736 7.1467 -2.4072 C 0 0 0 0 0 0 5.0250 8.3198 -1.4590 C 0 0 0 0 0 0 3.9524 8.1461 -0.3902 C 0 0 0 0 0 0 2.7207 7.6923 -1.1817 C 0 0 0 0 0 0 2.5746 7.5595 -3.7101 C 0 0 0 0 0 0 1.3454 7.7954 -3.6658 O 0 0 0 0 0 0 5.4365 -2.1758 -1.7799 H 0 0 0 0 0 0 6.8074 -2.5229 -0.7323 H 0 0 0 0 0 0 5.3289 -3.4620 -0.5877 H 0 0 0 0 0 0 5.4815 0.6868 0.7129 H 0 0 0 0 0 0 6.8994 -0.1084 0.0598 H 0 0 0 0 0 0 5.5731 0.3010 -1.0090 H 0 0 0 0 0 0 5.1844 -2.9024 1.9093 H 0 0 0 0 0 0 6.6686 -1.9676 1.7918 H 0 0 0 0 0 0 5.2104 -1.2302 2.4468 H 0 0 0 0 0 0 3.6657 0.4813 -0.3810 H 0 0 0 0 0 0 -0.3475 1.6585 -2.4786 H 0 0 0 0 0 0 -2.0929 0.8225 -0.9107 H 0 0 0 0 0 0 -1.4261 -0.5060 1.0937 H 0 0 0 0 0 0 2.3554 2.6923 -4.4290 H 0 0 0 0 0 0 2.7720 5.1051 -4.5493 H 0 0 0 0 0 0 3.1342 5.2437 -0.2424 H 0 0 0 0 0 0 2.7101 2.8324 -0.1333 H 0 0 0 0 0 0 5.2637 6.2643 -1.9967 H 0 0 0 0 0 0 5.2285 7.3062 -3.3849 H 0 0 0 0 0 0 4.8700 9.2579 -1.9948 H 0 0 0 0 0 0 6.0361 8.3241 -1.0526 H 0 0 0 0 0 0 3.7710 9.0601 0.1756 H 0 0 0 0 0 0 4.2512 7.3677 0.3120 H 0 0 0 0 0 0 2.1917 8.6011 -1.4757 H 0 0 0 0 0 0 1.9994 7.1359 -0.5858 H 0 0 0 0 0 0 3.2882 7.7724 -4.7172 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC01540769 > 36.9357 > 8.84421e-05 > 1 > ZINC01540769-31 $$$$ ZINC01549312 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.1884 -0.7384 -0.0811 C 0 0 0 0 0 0 2.9822 0.7621 0.0369 C 0 0 0 0 0 0 3.9909 1.6379 -0.4086 C 0 0 0 0 0 0 3.8483 3.0416 -0.3108 C 0 0 0 0 0 0 2.6554 3.5809 0.2541 C 0 0 0 0 0 0 1.6521 2.6886 0.7057 C 0 0 0 0 0 0 1.8045 1.2902 0.6059 C 0 0 0 0 0 0 0.8329 0.4575 1.0331 N 0 0 0 0 0 0 -0.1125 0.5257 1.9912 C 0 0 0 0 0 0 0.0959 1.2575 3.1801 C 0 0 0 0 0 0 -0.9048 1.2991 4.1719 C 0 0 0 0 0 0 -2.1230 0.6076 3.9942 C 0 0 0 0 0 0 -2.3222 -0.1276 2.8055 C 0 0 0 0 0 0 -1.3242 -0.1715 1.8115 C 0 0 0 0 0 0 -3.1910 0.6508 5.0546 C 0 0 0 0 0 0 -4.2540 0.0187 4.8610 O 0 0 0 0 0 0 2.5023 4.9294 0.3735 N 0 0 0 0 0 0 3.7050 5.7493 0.4443 C 0 0 0 0 0 0 4.5936 5.4372 -0.7570 C 0 0 0 0 0 0 4.9994 3.9454 -0.7942 C 0 0 0 0 0 0 6.2245 3.7336 0.1209 C 0 0 0 0 0 0 5.3988 3.5988 -2.2454 C 0 0 0 0 0 0 1.2050 5.6020 0.5254 C 0 0 0 0 0 0 0.9661 6.0226 1.9816 C 0 0 0 0 0 0 1.0164 6.7673 -0.4610 C 0 0 0 0 0 0 2.4579 -1.1670 -0.7671 H 0 0 0 0 0 0 4.1848 -0.9787 -0.4509 H 0 0 0 0 0 0 3.0688 -1.2120 0.8941 H 0 0 0 0 0 0 4.8956 1.2214 -0.8215 H 0 0 0 0 0 0 0.7487 3.0636 1.1595 H 0 0 0 0 0 0 0.8046 -0.4133 0.5293 H 0 0 0 0 0 0 1.0221 1.7863 3.3456 H 0 0 0 0 0 0 -0.7492 1.8590 5.0827 H 0 0 0 0 0 0 -3.2543 -0.6568 2.6693 H 0 0 0 0 0 0 -1.5084 -0.7382 0.9122 H 0 0 0 0 0 0 3.4806 6.8133 0.4809 H 0 0 0 0 0 0 4.2278 5.5220 1.3740 H 0 0 0 0 0 0 4.0208 5.6860 -1.6520 H 0 0 0 0 0 0 5.4692 6.0865 -0.7731 H 0 0 0 0 0 0 6.5787 2.7033 0.0901 H 0 0 0 0 0 0 7.0591 4.3714 -0.1708 H 0 0 0 0 0 0 5.9844 3.9588 1.1604 H 0 0 0 0 0 0 4.5415 3.6776 -2.9152 H 0 0 0 0 0 0 6.1681 4.2769 -2.6154 H 0 0 0 0 0 0 5.7935 2.5879 -2.3396 H 0 0 0 0 0 0 0.4182 4.8976 0.2571 H 0 0 0 0 0 0 1.0314 5.1641 2.6513 H 0 0 0 0 0 0 1.6957 6.7603 2.3145 H 0 0 0 0 0 0 -0.0268 6.4554 2.1062 H 0 0 0 0 0 0 1.2326 6.4509 -1.4818 H 0 0 0 0 0 0 -0.0162 7.1165 -0.4418 H 0 0 0 0 0 0 1.6450 7.6258 -0.2306 H 0 0 0 0 0 0 -2.9797 1.3157 6.0936 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 53 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC01549312 > -1.13344 > 8.01744e-05 > 1 > ZINC01549312-32 $$$$ ZINC01549815 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.7634 9.8489 -1.0009 C 0 0 0 0 0 0 4.8719 9.4178 -0.0146 C 0 0 0 0 0 0 4.3766 9.7838 1.3993 C 0 0 0 0 0 0 5.1870 9.1090 2.5042 C 0 0 0 0 0 0 5.1263 7.5696 2.4346 C 0 0 0 0 0 0 5.2834 7.0580 0.9930 C 0 0 0 0 0 0 5.1712 7.9147 -0.1411 C 0 0 0 0 0 0 5.3614 7.3656 -1.4320 C 0 0 0 0 0 0 5.6093 5.9946 -1.6154 C 0 0 0 0 0 0 5.6785 5.1346 -0.5038 C 0 0 0 0 0 0 5.5175 5.6767 0.7867 C 0 0 0 0 0 0 5.9137 3.6375 -0.6714 C 0 0 1 0 0 0 6.5971 3.3165 0.1161 H 0 0 0 0 0 0 4.6760 2.8661 -0.4735 C 0 0 0 0 0 0 3.6589 2.2123 -0.3040 C 0 0 0 0 0 0 2.4491 1.4389 -0.0818 C 0 0 0 0 0 0 1.2013 2.0872 -0.0034 C 0 0 0 0 0 0 0.0308 1.3340 0.2155 C 0 0 0 0 0 0 0.0859 -0.0710 0.3591 C 0 0 0 0 0 0 1.3507 -0.7153 0.2776 C 0 0 0 0 0 0 2.5207 0.0388 0.0587 C 0 0 0 0 0 0 1.4594 -2.0703 0.4093 O 0 0 0 0 0 0 -1.1907 -0.8438 0.5941 C 0 0 0 0 0 0 -1.1110 -2.0903 0.7174 O 0 0 0 0 0 0 6.5155 3.2952 -1.9027 O 0 0 0 0 0 0 3.7765 7.0742 2.9929 C 0 0 0 0 0 0 6.2586 7.0364 3.3406 C 0 0 0 0 0 0 6.1545 10.2095 -0.3404 C 0 0 0 0 0 0 3.4886 10.8937 -0.8536 H 0 0 0 0 0 0 4.0634 9.7508 -2.0432 H 0 0 0 0 0 0 2.8617 9.2506 -0.8632 H 0 0 0 0 0 0 3.3348 9.4822 1.5108 H 0 0 0 0 0 0 4.3822 10.8654 1.5375 H 0 0 0 0 0 0 4.8525 9.4593 3.4812 H 0 0 0 0 0 0 6.2222 9.4385 2.4157 H 0 0 0 0 0 0 5.3179 7.9922 -2.3085 H 0 0 0 0 0 0 5.7393 5.6034 -2.6138 H 0 0 0 0 0 0 5.5617 5.0035 1.6284 H 0 0 0 0 0 0 1.1319 3.1599 -0.1089 H 0 0 0 0 0 0 -0.9287 1.8278 0.2768 H 0 0 0 0 0 0 3.4710 -0.4701 0.0015 H 0 0 0 0 0 0 0.5421 -2.3661 0.5499 H 0 0 0 0 0 0 6.0391 2.5555 -2.2487 H 0 0 0 0 0 0 3.7344 5.9851 3.0278 H 0 0 0 0 0 0 3.6011 7.4372 4.0056 H 0 0 0 0 0 0 2.9406 7.4006 2.3743 H 0 0 0 0 0 0 7.2388 7.2889 2.9342 H 0 0 0 0 0 0 6.1976 7.4655 4.3411 H 0 0 0 0 0 0 6.2257 5.9549 3.4655 H 0 0 0 0 0 0 6.9792 9.9244 0.3125 H 0 0 0 0 0 0 6.4846 10.0278 -1.3635 H 0 0 0 0 0 0 6.0022 11.2836 -0.2340 H 0 0 0 0 0 0 -2.2755 -0.2246 0.6586 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 3 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC01549815 > 12_R_25_10_14_13 > 6.99221 > 7.74447e-05 > 1 > 12_R_25_10_14_13 > 12_R_25_10_14_13 > ZINC01549815-33 $$$$ ZINC01550514 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.3463 4.2577 6.3447 C 0 0 0 0 0 0 0.0164 3.9432 4.8804 C 0 0 0 0 0 0 -0.8002 2.6513 4.7206 C 0 0 0 0 0 0 -1.1356 2.3603 3.2904 C 0 0 0 0 0 0 -2.4003 2.4664 2.6267 C 0 0 0 0 0 0 -2.1446 2.0588 1.2896 C 0 0 0 0 0 0 -3.2216 2.0619 0.3966 C 0 0 0 0 0 0 -4.4311 2.4460 0.8255 N 0 0 0 0 0 0 -4.5544 2.8116 2.1032 C 0 0 0 0 0 0 -3.6095 2.8455 3.0484 N 0 0 0 0 0 0 -5.9590 3.1628 2.5572 C 0 0 0 0 0 0 -6.7314 1.9322 3.0546 C 0 0 0 0 0 0 -8.1608 2.2735 3.5073 C 0 0 0 0 0 0 -8.9421 1.0408 4.0038 C 0 0 0 0 0 0 -10.3685 1.3763 4.4483 C 0 0 0 0 0 0 -10.7502 2.5655 4.3790 O 0 0 0 0 0 0 -3.0888 1.6914 -0.8887 N 0 0 0 0 0 0 -4.1542 1.5929 -1.8677 C 0 0 0 0 0 0 -3.6312 1.1460 -3.2166 C 0 0 0 0 0 0 -2.7711 1.9880 -3.9513 C 0 0 0 0 0 0 -2.2701 1.5711 -5.2002 C 0 0 0 0 0 0 -2.6264 0.3095 -5.7158 C 0 0 0 0 0 0 -3.4831 -0.5344 -4.9821 C 0 0 0 0 0 0 -3.9841 -0.1172 -3.7333 C 0 0 0 0 0 0 -0.7881 1.7421 1.2336 N 0 0 0 0 0 0 -0.1656 1.9091 2.3996 N 0 0 0 0 0 0 -0.0133 1.2707 0.1021 C 0 0 0 0 0 0 0.9327 3.4579 6.7979 H 0 0 0 0 0 0 0.9231 5.1794 6.4240 H 0 0 0 0 0 0 -0.5625 4.3834 6.9345 H 0 0 0 0 0 0 0.9425 3.8615 4.3096 H 0 0 0 0 0 0 -0.5389 4.7773 4.4492 H 0 0 0 0 0 0 -1.7230 2.7317 5.2973 H 0 0 0 0 0 0 -0.2518 1.8112 5.1470 H 0 0 0 0 0 0 -5.9045 3.9118 3.3479 H 0 0 0 0 0 0 -6.4965 3.6295 1.7309 H 0 0 0 0 0 0 -6.7699 1.1874 2.2591 H 0 0 0 0 0 0 -6.1857 1.4757 3.8810 H 0 0 0 0 0 0 -8.1296 3.0185 4.3039 H 0 0 0 0 0 0 -8.7099 2.7337 2.6844 H 0 0 0 0 0 0 -9.0076 0.2894 3.2179 H 0 0 0 0 0 0 -8.4306 0.5799 4.8478 H 0 0 0 0 0 0 -2.1920 1.3495 -1.1877 H 0 0 0 0 0 0 -4.9141 0.8987 -1.5050 H 0 0 0 0 0 0 -4.6416 2.5637 -1.9718 H 0 0 0 0 0 0 -2.5001 2.9561 -3.5546 H 0 0 0 0 0 0 -1.6149 2.2202 -5.7626 H 0 0 0 0 0 0 -2.2445 -0.0104 -6.6743 H 0 0 0 0 0 0 -3.7578 -1.5021 -5.3762 H 0 0 0 0 0 0 -4.6393 -0.7683 -3.1719 H 0 0 0 0 0 0 -0.4080 0.3134 -0.2388 H 0 0 0 0 0 0 1.0342 1.1383 0.3781 H 0 0 0 0 0 0 -0.0709 1.9960 -0.7098 H 0 0 0 0 0 0 -11.0564 0.4165 4.8544 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 26 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 54 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC01550514 > -82.3166 > 8.32247e-05 > 1 > ZINC01550514-34 $$$$ ZINC01551113 3D Structure written by MMmdl. 60 61 0 0 1 0 999 V2000 1.7398 -1.8688 6.0545 C 0 0 0 0 0 0 1.1477 -0.5503 6.5816 C 0 0 0 0 0 0 0.0868 -0.7460 7.6779 C 0 0 0 0 0 0 2.1871 0.4925 6.9213 C 0 0 0 0 0 0 2.3857 1.7015 6.2934 C 0 0 0 0 0 0 3.4738 2.3332 6.9608 C 0 0 0 0 0 0 3.9197 1.5126 7.9489 C 0 0 0 0 0 0 3.1347 0.3737 7.9475 N 0 0 0 0 0 0 3.3333 -0.7259 8.8876 C 0 0 0 0 0 0 4.7094 -1.3762 8.6817 C 0 0 0 0 0 0 3.1282 -0.2526 10.3345 C 0 0 0 0 0 0 4.0667 3.6460 6.6658 C 0 0 0 0 0 0 3.2771 4.8160 6.6687 C 0 0 0 0 0 0 3.8520 6.0734 6.3977 C 0 0 0 0 0 0 5.2283 6.1726 6.1250 C 0 0 0 0 0 0 6.0267 5.0144 6.1224 C 0 0 0 0 0 0 5.4472 3.7592 6.3940 C 0 0 0 0 0 0 5.7849 7.3802 5.8715 F 0 0 0 0 0 0 1.6130 2.2347 5.1060 C 0 0 0 0 0 0 2.0571 1.5784 3.7891 C 0 0 0 0 0 0 1.2436 2.0490 2.5719 C 0 0 1 0 0 0 1.2598 3.1386 2.5155 H 0 0 0 0 0 0 1.7737 1.4676 1.2466 C 0 0 0 0 0 0 1.1261 2.0736 -0.0183 C 0 0 1 0 0 0 1.2155 3.1607 0.0170 H 0 0 0 0 0 0 1.8155 1.5905 -1.3187 C 0 0 0 0 0 0 1.2209 2.1814 -2.6030 C 0 0 0 0 0 0 -0.0018 2.4561 -2.5977 O 0 0 0 0 0 0 -0.2587 1.7661 -0.0368 O 0 0 0 0 0 0 -0.0912 1.6188 2.7283 O 0 0 0 0 0 0 2.3353 -2.4046 6.7887 H 0 0 0 0 0 0 0.9493 -2.5417 5.7219 H 0 0 0 0 0 0 2.3818 -1.6770 5.1941 H 0 0 0 0 0 0 0.5788 -0.1662 5.7348 H 0 0 0 0 0 0 0.4891 -1.1376 8.6083 H 0 0 0 0 0 0 -0.3963 0.2042 7.9079 H 0 0 0 0 0 0 -0.6920 -1.4318 7.3441 H 0 0 0 0 0 0 4.7227 1.6417 8.6584 H 0 0 0 0 0 0 2.5914 -1.4935 8.7027 H 0 0 0 0 0 0 4.8329 -2.2462 9.3263 H 0 0 0 0 0 0 4.8271 -1.7096 7.6499 H 0 0 0 0 0 0 5.5210 -0.6821 8.8994 H 0 0 0 0 0 0 2.1439 0.2013 10.4550 H 0 0 0 0 0 0 3.1954 -1.0865 11.0329 H 0 0 0 0 0 0 3.8723 0.4877 10.6278 H 0 0 0 0 0 0 2.2210 4.7452 6.8848 H 0 0 0 0 0 0 3.2396 6.9624 6.3993 H 0 0 0 0 0 0 7.0821 5.0918 5.9098 H 0 0 0 0 0 0 6.0628 2.8718 6.3857 H 0 0 0 0 0 0 1.7352 3.3130 5.0291 H 0 0 0 0 0 0 0.5486 2.0698 5.2743 H 0 0 0 0 0 0 1.9873 0.4937 3.8700 H 0 0 0 0 0 0 3.1123 1.8029 3.6298 H 0 0 0 0 0 0 1.6634 0.3822 1.2388 H 0 0 0 0 0 0 2.8465 1.6571 1.1946 H 0 0 0 0 0 0 2.8753 1.8435 -1.2943 H 0 0 0 0 0 0 1.7548 0.5058 -1.3993 H 0 0 0 0 0 0 -0.5158 1.9936 -0.9452 H 0 0 0 0 0 0 -0.4597 1.6297 1.8392 H 0 0 0 0 0 0 1.9998 2.3360 -3.5661 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 30 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 29 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 60 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC01551113 > 21_S_30_23_20_22 > 24_S_29_26_23_25 > -8.17456 > 9.43755e-05 > 1 > 21_S_30_23_20_22 > 24_S_29_26_23_25 > 21_S_30_23_20_22 > 24_S_29_26_23_25 > ZINC01551113-35 $$$$ ZINC01551133 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.5969 2.5040 -2.2497 C 0 0 0 0 0 0 -2.3009 3.5846 -1.4337 C 0 0 0 0 0 0 -3.6959 3.8295 -1.5575 C 0 0 0 0 0 0 -4.3229 4.8322 -0.7651 C 0 0 0 0 0 0 -3.5759 5.6131 0.1643 C 0 0 0 0 0 0 -2.1856 5.3658 0.2433 C 0 0 0 0 0 0 -1.5660 4.3879 -0.5334 C 0 0 0 0 0 0 -0.1178 4.3900 -0.2500 C 0 0 0 0 0 0 0.7593 3.6782 -0.7377 O 0 0 0 0 0 0 0.1800 5.4736 0.7812 C 0 0 0 0 0 0 -1.1888 6.0940 1.1212 C 0 0 0 0 0 0 -4.1873 6.7231 1.0439 C 0 0 2 0 0 0 -3.5466 6.7653 1.9229 H 0 0 0 0 0 0 -5.5909 6.4329 1.6273 C 0 0 0 0 0 0 -5.8974 7.2324 2.9054 C 0 0 0 0 0 0 -7.2567 6.8743 3.5208 C 0 0 0 0 0 0 -7.5219 7.6530 4.8177 C 0 0 0 0 0 0 -8.8776 7.3035 5.4617 C 0 0 0 0 0 0 -9.1276 8.0576 6.7707 C 0 0 0 0 0 0 -8.2476 8.8460 7.1818 O 0 0 0 0 0 0 -4.1009 8.1014 0.3902 C 0 0 0 0 0 0 -4.4641 8.2923 -0.9627 C 0 0 0 0 0 0 -4.3734 9.5688 -1.5515 C 0 0 0 0 0 0 -3.9231 10.6653 -0.7942 C 0 0 0 0 0 0 -3.5645 10.4856 0.5542 C 0 0 0 0 0 0 -3.6517 9.2091 1.1438 C 0 0 0 0 0 0 -3.8322 11.8903 -1.3632 F 0 0 0 0 0 0 -5.6611 5.0429 -0.9303 O 0 0 0 0 0 0 -4.5242 3.0181 -2.5495 C 0 0 0 0 0 0 -0.9441 1.9095 -1.6105 H 0 0 0 0 0 0 -2.2771 1.8009 -2.7256 H 0 0 0 0 0 0 -0.9847 2.9620 -3.0268 H 0 0 0 0 0 0 0.6534 5.0331 1.6581 H 0 0 0 0 0 0 0.8573 6.2100 0.3501 H 0 0 0 0 0 0 -1.4264 5.9444 2.1749 H 0 0 0 0 0 0 -1.2031 7.1635 0.9075 H 0 0 0 0 0 0 -6.3728 6.6316 0.8955 H 0 0 0 0 0 0 -5.6502 5.3741 1.8854 H 0 0 0 0 0 0 -5.1176 7.0561 3.6475 H 0 0 0 0 0 0 -5.8798 8.3011 2.6882 H 0 0 0 0 0 0 -8.0542 7.0816 2.8062 H 0 0 0 0 0 0 -7.2977 5.8051 3.7323 H 0 0 0 0 0 0 -6.7267 7.4534 5.5377 H 0 0 0 0 0 0 -7.4890 8.7259 4.6219 H 0 0 0 0 0 0 -9.6952 7.5367 4.7809 H 0 0 0 0 0 0 -8.9332 6.2376 5.6787 H 0 0 0 0 0 0 -4.8079 7.4633 -1.5633 H 0 0 0 0 0 0 -4.6488 9.7099 -2.5859 H 0 0 0 0 0 0 -3.2268 11.3308 1.1354 H 0 0 0 0 0 0 -3.3813 9.0882 2.1831 H 0 0 0 0 0 0 -6.0099 5.6616 -0.3077 H 0 0 0 0 0 0 -4.0593 3.0340 -3.5347 H 0 0 0 0 0 0 -4.6017 1.9846 -2.2132 H 0 0 0 0 0 0 -5.5378 3.3941 -2.6801 H 0 0 0 0 0 0 -10.2130 7.8208 7.3406 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC01551133 > 12_R_5_21_14_13 > 19.1548 > 5.55698e-05 > 1 > 12_R_5_21_14_13 > 12_R_5_21_14_13 > ZINC01551133-36 $$$$ ZINC01551431 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -7.5735 3.6798 4.7049 C 0 0 0 0 0 0 -6.2092 3.2902 4.1658 C 0 0 0 0 0 0 -5.0791 3.3978 5.0032 C 0 0 0 0 0 0 -3.8027 3.0461 4.5251 C 0 0 0 0 0 0 -3.6399 2.5821 3.2038 C 0 0 0 0 0 0 -4.7705 2.4754 2.3655 C 0 0 0 0 0 0 -6.0542 2.8259 2.8375 C 0 0 0 0 0 0 -7.2479 2.7019 1.9082 C 0 0 0 0 0 0 -2.3109 2.2236 2.7152 C 0 0 0 0 0 0 -1.1569 2.2160 3.3830 N 0 0 0 0 0 0 -0.2031 1.8085 2.4645 C 0 0 0 0 0 0 -0.8354 1.5795 1.2703 C 0 0 0 0 0 0 -2.1727 1.8315 1.4163 O 0 0 0 0 0 0 -0.3502 1.1432 -0.0694 C 0 0 0 0 0 0 1.2478 1.6928 2.8183 C 0 0 0 0 0 0 1.9840 3.0356 2.7029 C 0 0 0 0 0 0 3.4926 2.9054 2.9658 C 0 0 0 0 0 0 4.2442 4.2356 2.7806 C 0 0 0 0 0 0 5.7802 4.1084 2.8887 C 0 0 0 0 0 0 6.2653 3.8441 4.3192 C 0 0 0 0 0 0 5.9967 4.9817 5.1206 O 0 0 0 0 0 0 6.5059 6.2106 4.6571 C 0 0 0 0 0 0 6.2079 6.4387 3.2994 O 0 0 0 0 0 0 6.4887 5.3773 2.4043 C 0 0 0 0 0 0 8.0397 6.2497 4.8665 C 0 0 0 0 0 0 5.8101 7.3886 5.5179 C 0 0 0 0 0 0 4.5666 7.4988 5.4089 O 0 0 0 0 0 0 -8.2557 2.8306 4.6674 H 0 0 0 0 0 0 -7.5109 4.0134 5.7410 H 0 0 0 0 0 0 -7.9968 4.4944 4.1171 H 0 0 0 0 0 0 -5.1795 3.7544 6.0182 H 0 0 0 0 0 0 -2.9398 3.1356 5.1705 H 0 0 0 0 0 0 -4.6451 2.1231 1.3521 H 0 0 0 0 0 0 -7.9822 2.0099 2.3205 H 0 0 0 0 0 0 -7.7236 3.6727 1.7681 H 0 0 0 0 0 0 -6.9518 2.3303 0.9269 H 0 0 0 0 0 0 -0.1621 0.0699 -0.0798 H 0 0 0 0 0 0 0.5780 1.6536 -0.3270 H 0 0 0 0 0 0 -1.0842 1.3682 -0.8432 H 0 0 0 0 0 0 1.3509 1.3108 3.8346 H 0 0 0 0 0 0 1.7251 0.9572 2.1709 H 0 0 0 0 0 0 1.8252 3.4469 1.7054 H 0 0 0 0 0 0 1.5483 3.7520 3.4019 H 0 0 0 0 0 0 3.6455 2.5359 3.9802 H 0 0 0 0 0 0 3.9130 2.1573 2.2933 H 0 0 0 0 0 0 3.9950 4.6450 1.8015 H 0 0 0 0 0 0 3.8873 4.9719 3.5054 H 0 0 0 0 0 0 6.0981 3.2833 2.2515 H 0 0 0 0 0 0 5.7641 2.9810 4.7548 H 0 0 0 0 0 0 7.3297 3.6119 4.3316 H 0 0 0 0 0 0 7.5635 5.2186 2.3220 H 0 0 0 0 0 0 6.1443 5.6578 1.4090 H 0 0 0 0 0 0 8.4177 7.2243 4.5577 H 0 0 0 0 0 0 8.2593 6.1176 5.9261 H 0 0 0 0 0 0 8.5560 5.4787 4.3032 H 0 0 0 0 0 0 6.5621 8.1026 6.2250 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC01551431 > 28.1412 > 9.93396e-05 > 1 > ZINC01551431-37 $$$$ ZINC01551605 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.6523 -4.7460 5.7864 C 0 0 0 0 0 0 0.5130 -4.5799 4.2914 C 0 0 0 0 0 0 -0.7072 -4.3433 3.8281 N 0 0 0 0 0 0 -0.8137 -4.1794 2.4981 C 0 0 0 0 0 0 0.2857 -4.2901 1.6393 C 0 0 0 0 0 0 1.5268 -4.5185 2.2540 C 0 0 0 0 0 0 1.6264 -4.6991 3.5866 N 0 0 0 0 0 0 0.1789 -4.1360 0.1194 C 0 0 2 0 0 0 1.1017 -4.5435 -0.2978 H 0 0 0 0 0 0 0.0794 -2.6545 -0.3404 C 0 0 0 0 0 0 1.3865 -1.8567 -0.2688 C 0 0 0 0 0 0 2.4561 -2.4786 -0.0874 O 0 0 0 0 0 0 -0.9587 -4.9719 -0.5114 C 0 0 0 0 0 0 -0.9012 -6.4971 -0.2703 C 0 0 0 0 0 0 -1.9787 -7.2365 -1.0764 C 0 0 0 0 0 0 -1.9351 -8.7595 -0.8738 C 0 0 0 0 0 0 -3.0440 -9.4903 -1.6418 C 0 0 0 0 0 0 -3.0004 -11.0094 -1.4282 C 0 0 0 0 0 0 -4.1429 -11.7058 -2.1408 C 0 0 0 0 0 0 -3.9599 -12.4223 -3.3394 C 0 0 0 0 0 0 -5.0724 -13.0271 -3.9579 C 0 0 0 0 0 0 -6.3477 -12.8994 -3.3647 C 0 0 0 0 0 0 -6.4765 -12.1614 -2.1630 C 0 0 0 0 0 0 -7.6701 -12.0034 -1.5600 N 0 0 0 0 0 0 -8.9247 -12.4310 -2.1641 C 0 0 0 0 0 0 -8.7274 -13.7037 -3.0061 C 0 0 0 0 0 0 -7.5719 -13.5366 -4.0104 C 0 0 0 0 0 0 0.2903 -6.9620 -0.6479 F 0 0 0 0 0 0 -1.0935 -6.7786 1.0186 F 0 0 0 0 0 0 1.4286 -4.0807 6.1637 H 0 0 0 0 0 0 -0.2801 -4.5106 6.2992 H 0 0 0 0 0 0 0.9302 -5.7724 6.0223 H 0 0 0 0 0 0 -1.8038 -3.9803 2.1163 H 0 0 0 0 0 0 2.4371 -4.6044 1.6790 H 0 0 0 0 0 0 -0.2129 -2.6079 -1.3887 H 0 0 0 0 0 0 -0.6903 -2.1217 0.2170 H 0 0 0 0 0 0 -1.9229 -4.5865 -0.1799 H 0 0 0 0 0 0 -0.9319 -4.8031 -1.5888 H 0 0 0 0 0 0 -2.9600 -6.8563 -0.7898 H 0 0 0 0 0 0 -1.8561 -7.0079 -2.1360 H 0 0 0 0 0 0 -0.9593 -9.1342 -1.1865 H 0 0 0 0 0 0 -2.0184 -8.9817 0.1909 H 0 0 0 0 0 0 -4.0113 -9.1006 -1.3229 H 0 0 0 0 0 0 -2.9575 -9.2684 -2.7065 H 0 0 0 0 0 0 -2.0480 -11.4067 -1.7837 H 0 0 0 0 0 0 -3.0459 -11.2430 -0.3632 H 0 0 0 0 0 0 -2.9759 -12.5037 -3.7851 H 0 0 0 0 0 0 -4.9445 -13.5785 -4.8786 H 0 0 0 0 0 0 -7.7319 -11.4603 -0.7110 H 0 0 0 0 0 0 -9.6650 -12.6043 -1.3818 H 0 0 0 0 0 0 -9.3054 -11.6217 -2.7890 H 0 0 0 0 0 0 -8.5017 -14.5367 -2.3375 H 0 0 0 0 0 0 -9.6493 -13.9731 -3.5243 H 0 0 0 0 0 0 -7.3091 -14.5031 -4.4431 H 0 0 0 0 0 0 -7.8899 -12.8972 -4.8354 H 0 0 0 0 0 0 1.2798 -0.6250 -0.4422 O 0 5 0 0 0 0 -5.3802 -11.6049 -1.6059 N 0 3 0 0 0 0 -5.4631 -11.0685 -0.7401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 13 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 56 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 57 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 57 58 1 0 0 0 M CHG 2 56 -1 57 1 M END > ZINC01551605 > 8_R_5_13_10_9 > -83.4093 > 6.26354e-05 > 1 > 8_R_5_13_10_9 > 8_R_5_13_10_9 > ZINC01551605-38 $$$$ ZINC01551611 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 8.9544 3.4864 -11.2231 C 0 0 0 0 0 0 7.8751 3.5881 -10.1706 C 0 0 0 0 0 0 7.4610 2.4496 -9.6327 N 0 0 0 0 0 0 6.5059 2.5395 -8.6918 C 0 0 0 0 0 0 5.9627 3.7707 -8.2998 C 0 0 0 0 0 0 6.4948 4.9031 -8.9326 C 0 0 0 0 0 0 7.4476 4.8073 -9.8759 N 0 0 0 0 0 0 4.8867 3.8894 -7.2189 C 0 0 1 0 0 0 4.5876 4.9389 -7.1925 H 0 0 0 0 0 0 3.6093 3.0786 -7.5899 C 0 0 0 0 0 0 2.4400 3.2208 -6.6072 C 0 0 0 0 0 0 1.5783 2.3206 -6.5736 O 0 0 0 0 0 0 5.4320 3.5571 -5.8055 C 0 0 0 0 0 0 6.7440 4.2487 -5.3732 C 0 0 0 0 0 0 7.0335 4.1458 -3.8571 C 0 0 0 0 0 0 6.0656 4.9367 -2.9457 C 0 0 0 0 0 0 4.8099 4.1664 -2.4771 C 0 0 0 0 0 0 3.5300 5.0189 -2.5562 C 0 0 0 0 0 0 2.2769 4.2056 -2.2934 C 0 0 0 0 0 0 1.7336 4.0383 -1.0084 C 0 0 0 0 0 0 0.5580 3.2761 -0.8638 C 0 0 0 0 0 0 -0.0423 2.6684 -1.9918 C 0 0 0 0 0 0 0.5776 2.8312 -3.2604 C 0 0 0 0 0 0 0.1505 2.2427 -4.3925 N 0 0 0 0 0 0 -0.1164 0.8176 -4.4934 C 0 0 0 0 0 0 -1.4263 0.3809 -3.8310 C 0 0 0 0 0 0 -1.3928 0.4927 -2.3025 C 0 0 0 0 0 0 -1.3733 1.9460 -1.8127 C 0 0 0 0 0 0 6.7168 5.5404 -5.7063 F 0 0 0 0 0 0 7.7693 3.6749 -6.0032 F 0 0 0 0 0 0 8.8528 4.2849 -11.9579 H 0 0 0 0 0 0 9.9350 3.5676 -10.7559 H 0 0 0 0 0 0 8.8968 2.5319 -11.7460 H 0 0 0 0 0 0 6.1735 1.6131 -8.2474 H 0 0 0 0 0 0 6.1522 5.8976 -8.6875 H 0 0 0 0 0 0 3.2429 3.3935 -8.5668 H 0 0 0 0 0 0 3.8408 2.0171 -7.6727 H 0 0 0 0 0 0 5.5457 2.4785 -5.6946 H 0 0 0 0 0 0 4.6677 3.8512 -5.0999 H 0 0 0 0 0 0 8.0364 4.5438 -3.6957 H 0 0 0 0 0 0 7.0836 3.1011 -3.5478 H 0 0 0 0 0 0 5.7829 5.8605 -3.4518 H 0 0 0 0 0 0 6.6099 5.2618 -2.0584 H 0 0 0 0 0 0 4.9554 3.8134 -1.4560 H 0 0 0 0 0 0 4.6720 3.2594 -3.0644 H 0 0 0 0 0 0 3.4417 5.4641 -3.5499 H 0 0 0 0 0 0 3.5834 5.8521 -1.8548 H 0 0 0 0 0 0 2.1986 4.5074 -0.1527 H 0 0 0 0 0 0 0.1118 3.1746 0.1137 H 0 0 0 0 0 0 0.7068 2.4998 -5.2418 H 0 0 0 0 0 0 -0.1461 0.5722 -5.5562 H 0 0 0 0 0 0 0.7303 0.2672 -4.0815 H 0 0 0 0 0 0 -2.2642 0.9462 -4.2424 H 0 0 0 0 0 0 -1.6111 -0.6606 -4.0982 H 0 0 0 0 0 0 -0.5534 -0.0676 -1.8878 H 0 0 0 0 0 0 -2.2938 0.0139 -1.9161 H 0 0 0 0 0 0 -1.6459 1.9571 -0.7569 H 0 0 0 0 0 0 -2.1474 2.5222 -2.3221 H 0 0 0 0 0 0 2.4007 4.1686 -5.7982 O 0 5 0 0 0 0 1.6785 3.6025 -3.3371 N 0 3 0 0 0 0 2.0651 3.7940 -4.3006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 13 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 59 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 60 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 60 2 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 60 61 1 0 0 0 M CHG 2 59 -1 60 1 M END > ZINC01551611 > 8_S_5_13_10_9 > -158.67 > 0.000127259 > 1 > 8_S_5_13_10_9 > 8_S_5_13_10_9 > ZINC01551611-39 $$$$ ZINC01553308 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 5.8618 5.2992 -0.7221 C 0 0 0 0 0 0 4.6124 4.4557 -0.6185 C 0 0 0 0 0 0 4.7862 3.1452 -0.5217 N 0 0 0 0 0 0 3.6771 2.3936 -0.4183 C 0 0 0 0 0 0 2.3947 2.9607 -0.4204 C 0 0 0 0 0 0 2.3431 4.3581 -0.5241 C 0 0 0 0 0 0 3.4565 5.1037 -0.6273 N 0 0 0 0 0 0 1.1369 2.0974 -0.3200 C 0 0 2 0 0 0 1.4805 1.0813 -0.1167 H 0 0 0 0 0 0 0.3813 2.0742 -1.6706 C 0 0 0 0 0 0 1.1275 1.2685 -2.7573 C 0 0 0 0 0 0 0.2178 0.6479 -3.8392 C 0 0 0 0 0 0 -0.2700 -0.7830 -3.5164 C 0 0 0 0 0 0 -1.2214 -0.8496 -2.3123 C 0 0 0 0 0 0 -1.6640 -2.2588 -1.8998 C 0 0 0 0 0 0 -2.7597 -2.2166 -0.8453 C 0 0 0 0 0 0 -3.9581 -2.9488 -0.9686 C 0 0 0 0 0 0 -4.9310 -2.8565 0.0494 C 0 0 0 0 0 0 -4.6943 -2.0302 1.1697 C 0 0 0 0 0 0 -3.4752 -1.3164 1.2423 C 0 0 0 0 0 0 -3.2028 -0.4881 2.2627 N 0 0 0 0 0 0 -4.1970 -0.1038 3.2467 C 0 0 0 0 0 0 -5.1417 -1.2786 3.5578 C 0 0 0 0 0 0 -5.7394 -1.8753 2.2682 C 0 0 0 0 0 0 0.2343 2.4903 0.8825 C 0 0 0 0 0 0 -0.7883 1.4156 1.2823 C 0 0 0 0 0 0 -0.6265 0.2263 0.9338 O 0 0 0 0 0 0 6.6701 4.7385 -1.1912 H 0 0 0 0 0 0 5.6756 6.1928 -1.3176 H 0 0 0 0 0 0 6.1842 5.6062 0.2721 H 0 0 0 0 0 0 3.8195 1.3256 -0.3433 H 0 0 0 0 0 0 1.4006 4.8853 -0.5344 H 0 0 0 0 0 0 0.1908 3.0880 -2.0235 H 0 0 0 0 0 0 -0.6124 1.6631 -1.5146 H 0 0 0 0 0 0 1.7205 0.4740 -2.3029 H 0 0 0 0 0 0 1.8522 1.9335 -3.2287 H 0 0 0 0 0 0 0.7884 0.5971 -4.7674 H 0 0 0 0 0 0 -0.6259 1.3065 -4.0500 H 0 0 0 0 0 0 -0.7756 -1.1898 -4.3928 H 0 0 0 0 0 0 0.5920 -1.4273 -3.3377 H 0 0 0 0 0 0 -0.7128 -0.4338 -1.4488 H 0 0 0 0 0 0 -2.0939 -0.2237 -2.5035 H 0 0 0 0 0 0 -2.0251 -2.8003 -2.7744 H 0 0 0 0 0 0 -0.8137 -2.8200 -1.5097 H 0 0 0 0 0 0 -4.1309 -3.5702 -1.8361 H 0 0 0 0 0 0 -5.8555 -3.4068 -0.0365 H 0 0 0 0 0 0 -2.4631 0.2208 2.0976 H 0 0 0 0 0 0 -3.6854 0.2370 4.1474 H 0 0 0 0 0 0 -4.7513 0.7501 2.8556 H 0 0 0 0 0 0 -4.5706 -2.0505 4.0768 H 0 0 0 0 0 0 -5.9316 -0.9698 4.2436 H 0 0 0 0 0 0 -6.2065 -2.8375 2.4808 H 0 0 0 0 0 0 -6.5224 -1.2161 1.8914 H 0 0 0 0 0 0 0.8521 2.6526 1.7655 H 0 0 0 0 0 0 -0.2895 3.4264 0.6906 H 0 0 0 0 0 0 -2.5753 -1.4571 0.2550 N 0 3 0 0 0 0 -1.6993 -0.8842 0.3660 H 0 0 0 0 0 0 -1.7822 1.7570 1.9550 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 56 2 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 56 57 1 0 0 0 M CHG 2 56 1 58 -1 M END > ZINC01553308 > 8_R_5_25_10_9 > -159.64 > 7.94105e-05 > 1 > 8_R_5_25_10_9 > 8_R_5_25_10_9 > ZINC01553308-40 $$$$ ZINC01554093 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -7.5578 -0.5477 0.6791 C 0 0 0 0 0 0 -6.4083 -1.1311 0.0840 O 0 0 0 0 0 0 -5.2354 -0.4079 0.1006 C 0 0 0 0 0 0 -4.1194 -0.9819 -0.5371 C 0 0 0 0 0 0 -2.8818 -0.3106 -0.5685 C 0 0 0 0 0 0 -2.7265 0.9537 0.0400 C 0 0 0 0 0 0 -3.8471 1.5271 0.6790 C 0 0 0 0 0 0 -5.0873 0.8603 0.7124 C 0 0 0 0 0 0 -1.4314 1.6601 0.0096 C 0 0 0 0 0 0 -0.2183 0.9585 0.1831 C 0 0 0 0 0 0 1.0138 1.6369 0.1575 C 0 0 0 0 0 0 1.0392 3.0301 -0.0390 C 0 0 0 0 0 0 -0.1598 3.7786 -0.2190 C 0 0 0 0 0 0 -1.3789 3.0589 -0.1908 C 0 0 0 0 0 0 0.1962 5.1594 -0.3923 C 0 0 0 0 0 0 1.5682 5.2042 -0.3232 C 0 0 0 0 0 0 2.0880 3.9349 -0.1104 N 0 0 0 0 0 0 3.5045 3.6398 0.0124 C 0 0 0 0 0 0 4.2283 3.6005 -1.3500 C 0 0 0 0 0 0 3.5970 2.5965 -2.3409 C 0 0 0 0 0 0 4.3517 2.5643 -3.6799 C 0 0 0 0 0 0 5.8442 2.2649 -3.4756 C 0 0 0 0 0 0 6.4774 3.2749 -2.5072 C 0 0 0 0 0 0 5.7295 3.3010 -1.1644 C 0 0 0 0 0 0 -0.6844 6.3160 -0.6042 C 0 0 0 0 0 0 -1.9048 6.2060 -0.7771 O 0 0 0 0 0 0 -0.0074 7.7298 -0.5966 C 0 0 0 0 0 0 0.8588 7.9420 -1.4808 O 0 0 0 0 0 0 -7.4105 -0.3774 1.7464 H 0 0 0 0 0 0 -7.8228 0.3935 0.1954 H 0 0 0 0 0 0 -8.4040 -1.2253 0.5672 H 0 0 0 0 0 0 -4.2163 -1.9461 -1.0129 H 0 0 0 0 0 0 -2.0470 -0.7682 -1.0778 H 0 0 0 0 0 0 -3.7552 2.4917 1.1572 H 0 0 0 0 0 0 -5.9071 1.3482 1.2156 H 0 0 0 0 0 0 -0.2315 -0.1090 0.3472 H 0 0 0 0 0 0 1.9359 1.0948 0.2876 H 0 0 0 0 0 0 -2.2912 3.6182 -0.3392 H 0 0 0 0 0 0 2.2133 6.0698 -0.4232 H 0 0 0 0 0 0 3.9513 4.4017 0.6527 H 0 0 0 0 0 0 3.6238 2.6922 0.5374 H 0 0 0 0 0 0 4.1402 4.5950 -1.7921 H 0 0 0 0 0 0 3.5862 1.5994 -1.8999 H 0 0 0 0 0 0 2.5554 2.8588 -2.5317 H 0 0 0 0 0 0 4.2357 3.5259 -4.1826 H 0 0 0 0 0 0 3.9061 1.8182 -4.3385 H 0 0 0 0 0 0 6.3632 2.2917 -4.4343 H 0 0 0 0 0 0 5.9654 1.2538 -3.0848 H 0 0 0 0 0 0 6.4593 4.2705 -2.9532 H 0 0 0 0 0 0 7.5271 3.0287 -2.3443 H 0 0 0 0 0 0 6.1787 4.0521 -0.5134 H 0 0 0 0 0 0 5.8539 2.3419 -0.6601 H 0 0 0 0 0 0 -0.3381 8.5038 0.3327 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC01554093 > 70.722 > 6.92948e-05 > 1 > ZINC01554093-41 $$$$ ZINC01554360 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.6600 3.1304 1.2811 C 0 0 0 0 0 0 -5.7878 1.8706 0.5644 N 0 0 0 0 0 0 -6.9302 1.0850 0.5652 C 0 0 0 0 0 0 -8.1850 1.2666 1.1702 C 0 0 0 0 0 0 -9.1947 0.2963 1.0167 C 0 0 0 0 0 0 -8.9190 -0.8568 0.2511 C 0 0 0 0 0 0 -7.6584 -1.0363 -0.3567 C 0 0 0 0 0 0 -6.6345 -0.0678 -0.2186 C 0 0 0 0 0 0 -5.2876 0.0545 -0.7091 C 0 0 0 0 0 0 -4.8066 1.2438 -0.2084 C 0 0 0 0 0 0 -3.5035 1.8720 -0.4162 C 0 0 0 0 0 0 -3.2439 3.1635 -0.8105 C 0 0 0 0 0 0 -1.5402 3.4993 -0.9419 S 0 0 0 0 0 0 -1.2306 1.8417 -0.4572 C 0 0 0 0 0 0 -2.3288 1.1322 -0.2280 N 0 0 0 0 0 0 0.0425 1.3268 -0.3328 N 0 0 0 0 0 0 1.3687 1.8685 -0.5473 C 0 0 0 0 0 0 2.3976 1.0798 0.2662 C 0 0 0 0 0 0 2.3185 -0.2813 -0.1280 O 0 0 0 0 0 0 3.1971 -1.1140 0.6081 C 0 0 0 0 0 0 -4.5585 -0.9133 -1.6076 C 0 0 0 0 0 0 -5.2275 -1.1285 -2.9690 C 0 0 0 0 0 0 -4.6634 -2.4650 -3.4453 C 0 0 0 0 0 0 -4.5548 -3.3117 -2.1738 C 0 0 0 0 0 0 -4.3922 -2.3209 -1.0100 C 0 0 0 0 0 0 -10.5417 0.4962 1.6617 C 0 0 0 0 0 0 -10.7329 1.5399 2.3269 O 0 0 0 0 0 0 -5.8938 3.9590 0.6132 H 0 0 0 0 0 0 -6.3504 3.1552 2.1247 H 0 0 0 0 0 0 -4.6501 3.2461 1.6742 H 0 0 0 0 0 0 -8.4142 2.1410 1.7601 H 0 0 0 0 0 0 -9.7025 -1.5952 0.1437 H 0 0 0 0 0 0 -7.4766 -1.9268 -0.9358 H 0 0 0 0 0 0 -3.9685 3.9299 -1.0331 H 0 0 0 0 0 0 0.0618 0.3405 -0.1080 H 0 0 0 0 0 0 1.6064 1.8170 -1.6105 H 0 0 0 0 0 0 1.3870 2.9206 -0.2609 H 0 0 0 0 0 0 3.4000 1.4703 0.0843 H 0 0 0 0 0 0 2.1916 1.1817 1.3334 H 0 0 0 0 0 0 2.9613 -1.0933 1.6729 H 0 0 0 0 0 0 3.1002 -2.1436 0.2634 H 0 0 0 0 0 0 4.2360 -0.8102 0.4728 H 0 0 0 0 0 0 -3.5565 -0.5421 -1.8210 H 0 0 0 0 0 0 -6.3088 -1.2167 -2.8608 H 0 0 0 0 0 0 -5.0355 -0.3101 -3.6635 H 0 0 0 0 0 0 -3.6707 -2.3105 -3.8703 H 0 0 0 0 0 0 -5.2837 -2.9333 -4.2103 H 0 0 0 0 0 0 -3.7305 -4.0235 -2.2275 H 0 0 0 0 0 0 -5.4722 -3.8856 -2.0347 H 0 0 0 0 0 0 -3.4252 -2.4180 -0.5150 H 0 0 0 0 0 0 -5.1523 -2.5272 -0.2554 H 0 0 0 0 0 0 -11.4187 -0.3829 1.5083 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC01554360 > -3.39401 > 5.34479e-05 > 1 > ZINC01554360-42 $$$$ ZINC01612179 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 0.0371 7.6874 4.5951 C 0 0 0 0 0 0 1.2553 7.8545 5.5354 C 0 0 0 0 0 0 1.5881 9.3535 5.6878 C 0 0 0 0 0 0 2.3319 9.9216 4.4835 C 0 0 0 0 0 0 3.6909 9.2259 4.3380 C 0 0 0 0 0 0 3.6597 7.6635 4.1977 C 0 0 1 0 0 0 2.5411 7.0250 5.1275 C 0 0 2 0 0 0 3.0456 6.9523 6.0914 H 0 0 0 0 0 0 2.2435 5.5449 4.7711 C 0 0 0 0 0 0 2.0583 5.2683 3.2672 C 0 0 0 0 0 0 3.2917 5.6470 2.4159 C 0 0 2 0 0 0 3.5942 7.1911 2.6666 C 0 0 1 0 0 0 4.5832 7.3610 2.2407 H 0 0 0 0 0 0 2.6866 8.1269 1.8070 C 0 0 0 0 0 0 2.4798 7.7275 0.3494 C 0 0 0 0 0 0 1.9733 6.3144 0.3386 C 0 0 0 0 0 0 0.7014 6.0325 -0.0128 C 0 0 0 0 0 0 0.1235 4.8002 0.0887 O 0 0 0 0 0 0 -1.4918 4.7159 -0.3862 S 0 0 0 0 0 0 -1.8217 3.2957 -0.1998 O 0 0 0 0 0 0 -2.1662 5.6399 0.5387 O 0 0 0 0 0 0 3.0328 5.3609 0.8820 C 0 0 2 0 0 0 3.9381 5.6774 0.3630 H 0 0 0 0 0 0 2.8478 3.8789 0.4246 C 0 0 0 0 0 0 4.1263 3.1869 -0.0967 C 0 0 0 0 0 0 3.9196 1.7330 -0.4495 C 0 0 0 0 0 0 4.9170 0.7169 -0.5084 C 0 0 0 0 0 0 4.2840 -0.4383 -0.8689 C 0 0 0 0 0 0 2.9557 -0.2208 -1.0428 O 0 0 0 0 0 0 2.7509 1.1001 -0.7848 C 0 0 0 0 0 0 4.4890 4.7384 2.8027 C 0 0 0 0 0 0 5.0457 7.2473 4.7875 C 0 0 0 0 0 0 0.7667 7.3844 6.9295 C 0 0 0 0 0 0 -0.2697 6.6471 4.4921 H 0 0 0 0 0 0 -0.8313 8.2202 4.9830 H 0 0 0 0 0 0 0.1927 8.0773 3.5980 H 0 0 0 0 0 0 0.6758 9.9279 5.8552 H 0 0 0 0 0 0 2.2020 9.5090 6.5763 H 0 0 0 0 0 0 1.7200 9.8512 3.5888 H 0 0 0 0 0 0 2.4950 10.9887 4.6360 H 0 0 0 0 0 0 4.2328 9.5242 5.2351 H 0 0 0 0 0 0 4.2701 9.6731 3.5304 H 0 0 0 0 0 0 3.0419 4.9155 5.1585 H 0 0 0 0 0 0 1.3589 5.1889 5.2948 H 0 0 0 0 0 0 1.1816 5.8029 2.9038 H 0 0 0 0 0 0 1.8164 4.2142 3.1381 H 0 0 0 0 0 0 1.6996 8.1525 2.2428 H 0 0 0 0 0 0 3.0576 9.1491 1.8004 H 0 0 0 0 0 0 1.7585 8.3932 -0.1269 H 0 0 0 0 0 0 3.4063 7.8042 -0.2199 H 0 0 0 0 0 0 -0.0064 6.7794 -0.3483 H 0 0 0 0 0 0 2.1728 3.8407 -0.4277 H 0 0 0 0 0 0 2.3687 3.2873 1.2030 H 0 0 0 0 0 0 4.9434 3.2430 0.6178 H 0 0 0 0 0 0 4.4740 3.7017 -0.9928 H 0 0 0 0 0 0 5.9732 0.8207 -0.3094 H 0 0 0 0 0 0 4.6089 -1.4540 -1.0387 H 0 0 0 0 0 0 1.7243 1.4326 -0.8793 H 0 0 0 0 0 0 5.3812 4.9848 2.2275 H 0 0 0 0 0 0 4.7632 4.7519 3.8441 H 0 0 0 0 0 0 4.2533 3.6893 2.6360 H 0 0 0 0 0 0 5.8608 7.3924 4.0787 H 0 0 0 0 0 0 5.3103 7.8059 5.6848 H 0 0 0 0 0 0 5.0769 6.2247 5.1418 H 0 0 0 0 0 0 1.5439 7.4743 7.6890 H 0 0 0 0 0 0 -0.0808 7.9787 7.2732 H 0 0 0 0 0 0 0.4366 6.3462 6.9250 H 0 0 0 0 0 0 -1.4569 5.1669 -1.7861 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 68 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 33 67 1 0 0 0 M CHG 1 68 -1 M END > ZINC01612179 > 6_S_12_7_5_32 > 7_R_6_2_9_8 > 11_R_22_12_10_31 > 12_S_11_6_14_13 > 22_R_16_11_24_23 > 54.0733 > 8.05289e-05 > 1 > 6_S_12_7_5_32 > 7_R_6_2_9_8 > 11_R_22_12_10_31 > 12_S_11_6_14_13 > 22_R_16_11_24_23 > 6_S_12_7_5_32 > 7_R_6_2_9_8 > 11_R_22_12_10_31 > 12_S_11_6_14_13 > 22_R_16_11_24_23 > ZINC01612179-43 $$$$ ZINC01692271 3D Structure written by MMmdl. 61 66 0 0 1 0 999 V2000 4.3726 2.2386 -1.3683 C 0 0 0 0 0 0 4.0785 2.8748 0.0129 C 0 0 1 0 0 0 3.0376 4.0246 -0.0694 C 0 0 0 0 0 0 1.5654 3.5724 0.2028 C 0 0 0 0 0 0 1.3151 2.0597 -0.0684 C 0 0 1 0 0 0 1.6029 1.9186 -1.1058 H 0 0 0 0 0 0 2.2540 1.1593 0.7804 C 0 0 2 0 0 0 1.8007 1.0029 1.7590 H 0 0 0 0 0 0 3.5815 1.8796 1.0826 C 0 0 1 0 0 0 3.3104 2.5299 1.9196 H 0 0 0 0 0 0 4.8086 1.1773 1.6875 C 0 0 0 0 0 0 5.8649 2.2490 1.4919 C 0 0 0 0 0 0 5.4255 3.2235 0.6083 C 0 0 0 0 0 0 6.1521 4.2671 0.1890 N 0 0 0 0 0 0 7.3882 4.3853 0.7227 C 0 0 0 0 0 0 8.1493 5.5040 0.3232 C 0 0 0 0 0 0 9.4422 5.7335 0.8241 C 0 0 0 0 0 0 9.9936 4.8325 1.7473 C 0 0 0 0 0 0 9.2530 3.7087 2.1570 C 0 0 0 0 0 0 7.9496 3.4582 1.6520 C 0 0 0 0 0 0 7.1657 2.3251 2.0454 C 0 0 0 0 0 0 7.6648 1.2425 2.9779 C 0 0 0 0 0 0 8.8487 0.8461 2.8870 O 0 0 0 0 0 0 2.3429 -0.2287 0.1375 C 0 0 0 0 0 0 0.9491 -0.7506 -0.1704 C 0 0 0 0 0 0 -0.1681 0.0101 -0.2125 C 0 0 0 0 0 0 -0.1601 1.5440 -0.0202 C 0 0 2 0 0 0 -0.9602 2.2063 -1.1791 C 0 0 0 0 0 0 -2.3457 1.5838 -1.4344 C 0 0 0 0 0 0 -2.2644 0.0669 -1.6469 C 0 0 2 0 0 0 -3.2718 -0.3431 -1.7340 H 0 0 0 0 0 0 -1.5282 -0.6195 -0.4888 C 0 0 0 0 0 0 -1.5872 -0.2001 -2.8561 O 0 0 0 0 0 0 -0.8262 1.8996 1.3311 C 0 0 0 0 0 0 3.4951 1.9200 -1.9189 H 0 0 0 0 0 0 4.9003 2.9494 -2.0046 H 0 0 0 0 0 0 5.0222 1.3691 -1.2615 H 0 0 0 0 0 0 3.2939 4.7879 0.6668 H 0 0 0 0 0 0 3.1225 4.5211 -1.0360 H 0 0 0 0 0 0 1.3285 3.7836 1.2460 H 0 0 0 0 0 0 0.8942 4.1955 -0.3861 H 0 0 0 0 0 0 4.6514 0.9223 2.7358 H 0 0 0 0 0 0 5.0917 0.2781 1.1407 H 0 0 0 0 0 0 7.7123 6.1904 -0.3825 H 0 0 0 0 0 0 10.0062 6.5964 0.5036 H 0 0 0 0 0 0 10.9856 4.9902 2.1461 H 0 0 0 0 0 0 9.7044 3.0337 2.8693 H 0 0 0 0 0 0 2.8403 -0.9199 0.8192 H 0 0 0 0 0 0 2.9299 -0.2088 -0.7805 H 0 0 0 0 0 0 0.8813 -1.8142 -0.3473 H 0 0 0 0 0 0 -1.0885 3.2718 -0.9895 H 0 0 0 0 0 0 -0.3886 2.1436 -2.1058 H 0 0 0 0 0 0 -2.8117 2.0567 -2.2999 H 0 0 0 0 0 0 -3.0049 1.7955 -0.5924 H 0 0 0 0 0 0 -1.4237 -1.6864 -0.6913 H 0 0 0 0 0 0 -2.1282 -0.5468 0.4183 H 0 0 0 0 0 0 -0.6890 0.0801 -2.7517 H 0 0 0 0 0 0 -0.3024 1.4554 2.1764 H 0 0 0 0 0 0 -0.8534 2.9765 1.4948 H 0 0 0 0 0 0 -1.8553 1.5494 1.3891 H 0 0 0 0 0 0 6.8723 0.7457 3.8102 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 9 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 61 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 32 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC01692271 > 2_R_13_9_3_1 > 5_S_27_7_4_6 > 7_R_9_5_24_8 > 9_R_2_7_11_10 > 27_R_26_5_28_34 > 30_R_33_32_29_31 > 23.2631 > 8.03038e-05 > 1 > 2_R_13_9_3_1 > 5_S_27_7_4_6 > 7_R_9_5_24_8 > 9_R_2_7_11_10 > 27_R_26_5_28_34 > 30_R_33_32_29_31 > 2_R_13_9_3_1 > 5_S_27_7_4_6 > 7_R_9_5_24_8 > 9_R_2_7_11_10 > 27_R_26_5_28_34 > 30_R_33_32_29_31 > ZINC01692271-44 $$$$ ZINC01740482 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.0335 -10.9887 6.2834 C 0 0 0 0 0 0 0.4070 -9.6215 5.6995 C 0 0 0 0 0 0 -0.8226 -8.7453 5.4212 C 0 0 0 0 0 0 -0.4476 -7.3761 4.8365 C 0 0 0 0 0 0 -1.6767 -6.4989 4.5577 C 0 0 0 0 0 0 -1.2973 -5.1274 3.9735 C 0 0 0 0 0 0 -2.5060 -4.2492 3.5889 C 0 0 1 0 0 0 -3.1610 -4.8353 2.9445 H 0 0 0 0 0 0 -3.3381 -3.8111 4.8096 C 0 0 0 0 0 0 -2.0551 -3.0894 2.8224 N 0 0 0 0 0 0 -2.1404 -2.8401 1.4615 C 0 0 0 0 0 0 -1.5263 -1.6288 1.1988 C 0 0 0 0 0 0 -1.1110 -1.2398 2.5118 C 0 0 0 0 0 0 -1.4135 -2.0945 3.4613 N 0 0 0 0 0 0 -0.4389 -0.1191 2.8928 O 0 0 0 0 0 0 -1.3014 -0.7800 -0.0453 C 0 0 2 0 0 0 -2.0553 0.0075 -0.0720 H 0 0 0 0 0 0 -1.4583 -1.6822 -1.6058 S 0 0 0 0 0 0 -3.1297 -2.3049 -1.3817 C 0 0 0 0 0 0 -3.1744 -3.5573 -0.5415 C 0 0 0 0 0 0 -2.7484 -3.7636 0.6312 N 0 0 0 0 0 0 -3.7568 -4.6098 -1.1961 O 0 0 0 0 0 0 0.0679 -0.1107 -0.0317 C 0 0 0 0 0 0 0.1724 1.2970 -0.0686 C 0 0 0 0 0 0 1.4366 1.9159 -0.0192 C 0 0 0 0 0 0 2.6030 1.1316 0.0644 C 0 0 0 0 0 0 2.5059 -0.2725 0.0949 C 0 0 0 0 0 0 1.2423 -0.8918 0.0454 C 0 0 0 0 0 0 -0.4990 -10.8823 7.2290 H 0 0 0 0 0 0 -0.6050 -11.5495 5.6001 H 0 0 0 0 0 0 0.9249 -11.5880 6.4710 H 0 0 0 0 0 0 0.9710 -9.7666 4.7770 H 0 0 0 0 0 0 1.0756 -9.1063 6.3906 H 0 0 0 0 0 0 -1.3839 -8.6035 6.3460 H 0 0 0 0 0 0 -1.4901 -9.2644 4.7320 H 0 0 0 0 0 0 0.1158 -7.5174 3.9130 H 0 0 0 0 0 0 0.2187 -6.8562 5.5267 H 0 0 0 0 0 0 -2.2344 -6.3637 5.4846 H 0 0 0 0 0 0 -2.3430 -7.0168 3.8668 H 0 0 0 0 0 0 -0.6859 -5.2846 3.0837 H 0 0 0 0 0 0 -0.6636 -4.5860 4.6779 H 0 0 0 0 0 0 -2.7228 -3.2883 5.5429 H 0 0 0 0 0 0 -4.1378 -3.1335 4.5100 H 0 0 0 0 0 0 -3.8015 -4.6612 5.3082 H 0 0 0 0 0 0 0.1127 0.2137 2.1986 H 0 0 0 0 0 0 -3.5428 -2.5100 -2.3702 H 0 0 0 0 0 0 -3.7623 -1.5387 -0.9333 H 0 0 0 0 0 0 -3.6674 -5.3289 -0.5901 H 0 0 0 0 0 0 -0.7151 1.9107 -0.1312 H 0 0 0 0 0 0 1.5129 2.9936 -0.0470 H 0 0 0 0 0 0 3.5730 1.6067 0.1010 H 0 0 0 0 0 0 3.4005 -0.8757 0.1555 H 0 0 0 0 0 0 1.1715 -1.9706 0.0711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC01740482 > 7_R_10_6_9_8 > 16_R_18_12_23_17 > -4.29018 > 0.000114863 > 1 > 7_R_10_6_9_8 > 16_R_18_12_23_17 > 7_R_10_6_9_8 > 16_R_18_12_23_17 > ZINC01740482-45 $$$$ ZINC01740484 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.9055 -6.9697 8.7866 C 0 0 0 0 0 0 -6.3138 -5.7473 8.0757 C 0 0 0 0 0 0 -5.1713 -6.1190 7.1199 C 0 0 0 0 0 0 -4.5792 -4.8942 6.4083 C 0 0 0 0 0 0 -3.4364 -5.2651 5.4520 C 0 0 0 0 0 0 -2.8444 -4.0359 4.7416 C 0 0 0 0 0 0 -1.7578 -4.3722 3.6995 C 0 0 2 0 0 0 -2.1587 -5.1208 3.0162 H 0 0 0 0 0 0 -0.4868 -4.9699 4.3342 C 0 0 0 0 0 0 -1.4411 -3.1836 2.9104 N 0 0 0 0 0 0 -1.8736 -2.8243 1.6435 C 0 0 0 0 0 0 -1.3249 -1.5952 1.3260 C 0 0 0 0 0 0 -0.6012 -1.2983 2.5240 C 0 0 0 0 0 0 -0.6810 -2.2177 3.4578 N 0 0 0 0 0 0 0.1519 -0.2014 2.8109 O 0 0 0 0 0 0 -1.4013 -0.6561 0.1306 C 0 0 2 0 0 0 -2.1241 0.1307 0.3489 H 0 0 0 0 0 0 -1.9562 -1.4428 -1.4010 S 0 0 0 0 0 0 -3.5360 -2.0686 -0.8136 C 0 0 0 0 0 0 -3.4065 -3.3770 -0.0729 C 0 0 0 0 0 0 -2.7030 -3.6744 0.9353 N 0 0 0 0 0 0 -4.1726 -4.3702 -0.6226 O 0 0 0 0 0 0 -0.0596 0.0112 -0.1482 C 0 0 0 0 0 0 0.0567 1.4180 -0.1112 C 0 0 0 0 0 0 1.3044 2.0326 -0.3331 C 0 0 0 0 0 0 2.4417 1.2452 -0.5957 C 0 0 0 0 0 0 2.3310 -0.1576 -0.6404 C 0 0 0 0 0 0 1.0840 -0.7726 -0.4188 C 0 0 0 0 0 0 -7.3131 -7.6845 8.0711 H 0 0 0 0 0 0 -6.1505 -7.4844 9.3818 H 0 0 0 0 0 0 -7.7127 -6.6761 9.4581 H 0 0 0 0 0 0 -5.9518 -5.0384 8.8218 H 0 0 0 0 0 0 -7.1033 -5.2358 7.5234 H 0 0 0 0 0 0 -5.5359 -6.8301 6.3772 H 0 0 0 0 0 0 -4.3847 -6.6307 7.6764 H 0 0 0 0 0 0 -4.2129 -4.1841 7.1513 H 0 0 0 0 0 0 -5.3659 -4.3807 5.8538 H 0 0 0 0 0 0 -3.8011 -5.9745 4.7082 H 0 0 0 0 0 0 -2.6555 -5.7782 6.0137 H 0 0 0 0 0 0 -2.4384 -3.3404 5.4780 H 0 0 0 0 0 0 -3.6523 -3.5008 4.2405 H 0 0 0 0 0 0 -0.6835 -5.9350 4.7990 H 0 0 0 0 0 0 0.2864 -5.1228 3.5810 H 0 0 0 0 0 0 -0.0747 -4.3090 5.0977 H 0 0 0 0 0 0 0.5270 0.1818 2.0303 H 0 0 0 0 0 0 -4.1833 -2.2002 -1.6816 H 0 0 0 0 0 0 -4.0209 -1.3312 -0.1738 H 0 0 0 0 0 0 -3.9595 -5.1312 -0.1051 H 0 0 0 0 0 0 -0.8082 2.0340 0.0907 H 0 0 0 0 0 0 1.3900 3.1096 -0.3035 H 0 0 0 0 0 0 3.3987 1.7170 -0.7672 H 0 0 0 0 0 0 3.2025 -0.7630 -0.8454 H 0 0 0 0 0 0 1.0031 -1.8504 -0.4520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC01740484 > 7_S_10_6_9_8 > 16_R_18_12_23_17 > -4.33248 > 6.27229e-05 > 1 > 7_S_10_6_9_8 > 16_R_18_12_23_17 > 7_S_10_6_9_8 > 16_R_18_12_23_17 > ZINC01740484-46 $$$$ ZINC01740489 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.1412 0.5950 -2.5456 C 0 0 0 0 0 0 -0.8739 1.0085 -1.2643 C 0 0 0 0 0 0 0.0244 0.9289 -0.0217 C 0 0 0 0 0 0 -0.7101 1.3433 1.2613 C 0 0 0 0 0 0 0.1877 1.2639 2.5045 C 0 0 0 0 0 0 -0.5505 1.6808 3.7880 C 0 0 0 0 0 0 0.2851 1.5245 5.0753 C 0 0 1 0 0 0 0.6776 0.5082 5.1075 H 0 0 0 0 0 0 1.4933 2.4803 5.1222 C 0 0 0 0 0 0 -0.5698 1.7015 6.2473 N 0 0 0 0 0 0 -1.1455 0.7475 7.0719 C 0 0 0 0 0 0 -1.8945 1.3972 8.0361 C 0 0 0 0 0 0 -1.7164 2.7633 7.6498 C 0 0 0 0 0 0 -0.9558 2.9426 6.5948 N 0 0 0 0 0 0 -2.2247 3.8833 8.2327 O 0 0 0 0 0 0 -2.7640 0.9563 9.2049 C 0 0 1 0 0 0 -3.8090 0.9842 8.8942 H 0 0 0 0 0 0 -2.4494 -0.7323 9.7727 S 0 0 0 0 0 0 -2.7554 -1.5886 8.2217 C 0 0 0 0 0 0 -1.5608 -1.5712 7.2998 C 0 0 0 0 0 0 -0.8993 -0.5941 6.8445 N 0 0 0 0 0 0 -1.1550 -2.8292 6.9416 O 0 0 0 0 0 0 -2.6115 1.8865 10.4027 C 0 0 0 0 0 0 -1.3441 2.0863 10.9933 C 0 0 0 0 0 0 -1.1967 2.9734 12.0767 C 0 0 0 0 0 0 -2.3164 3.6638 12.5783 C 0 0 0 0 0 0 -3.5838 3.4641 11.9984 C 0 0 0 0 0 0 -3.7318 2.5770 10.9145 C 0 0 0 0 0 0 0.2180 -0.4326 -2.4817 H 0 0 0 0 0 0 -0.8021 0.6617 -3.4103 H 0 0 0 0 0 0 0.7178 1.2395 -2.7351 H 0 0 0 0 0 0 -1.7474 0.3695 -1.1277 H 0 0 0 0 0 0 -1.2519 2.0254 -1.3791 H 0 0 0 0 0 0 0.4029 -0.0883 0.0883 H 0 0 0 0 0 0 0.8967 1.5688 -0.1632 H 0 0 0 0 0 0 -1.0869 2.3614 1.1516 H 0 0 0 0 0 0 -1.5839 0.7054 1.4017 H 0 0 0 0 0 0 0.5646 0.2466 2.6158 H 0 0 0 0 0 0 1.0582 1.9031 2.3555 H 0 0 0 0 0 0 -0.8938 2.7130 3.7010 H 0 0 0 0 0 0 -1.4522 1.0743 3.8836 H 0 0 0 0 0 0 2.0148 2.3978 6.0760 H 0 0 0 0 0 0 2.2144 2.2580 4.3370 H 0 0 0 0 0 0 1.1833 3.5196 5.0067 H 0 0 0 0 0 0 -2.3699 3.7621 9.1606 H 0 0 0 0 0 0 -3.6172 -1.1555 7.7138 H 0 0 0 0 0 0 -3.0210 -2.6195 8.4597 H 0 0 0 0 0 0 -0.3832 -2.6763 6.4189 H 0 0 0 0 0 0 -0.4814 1.5592 10.6095 H 0 0 0 0 0 0 -0.2240 3.1231 12.5232 H 0 0 0 0 0 0 -2.2033 4.3436 13.4108 H 0 0 0 0 0 0 -4.4433 3.9915 12.3874 H 0 0 0 0 0 0 -4.7101 2.4338 10.4777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC01740489 > 7_R_10_6_9_8 > 16_S_18_12_23_17 > -4.33247 > 7.55197e-05 > 1 > 7_R_10_6_9_8 > 16_S_18_12_23_17 > 7_R_10_6_9_8 > 16_S_18_12_23_17 > ZINC01740489-47 $$$$ ZINC01792123 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.5313 1.0315 0.0120 C 0 0 0 0 0 0 -1.2347 1.8129 -0.0130 C 0 0 0 0 0 0 0.0014 1.1470 0.0979 C 0 0 0 0 0 0 1.2046 1.8820 0.0883 C 0 0 0 0 0 0 1.1766 3.2892 -0.0350 C 0 0 0 0 0 0 -0.0628 3.9638 -0.1499 C 0 0 0 0 0 0 -1.2629 3.2165 -0.1344 C 0 0 0 0 0 0 -0.0551 5.4371 -0.2801 C 0 0 0 0 0 0 -1.1541 6.0840 -0.4029 N 0 0 0 0 0 0 -1.2368 7.5420 -0.4967 C 0 0 1 0 0 0 -0.5544 7.8825 -1.2770 H 0 0 0 0 0 0 -2.6635 7.9356 -0.9826 C 0 0 0 0 0 0 -3.7965 7.5214 -0.0218 C 0 0 0 0 0 0 -2.7767 9.4281 -1.3426 C 0 0 0 0 0 0 -0.7920 8.2465 0.8177 C 0 0 0 0 0 0 -1.2353 7.8223 1.9078 O 0 0 0 0 0 0 1.2805 6.0657 -0.2751 C 0 0 0 0 0 0 2.4126 5.3407 -0.1590 C 0 0 0 0 0 0 2.3779 3.9680 -0.0342 O 0 0 0 0 0 0 3.7492 5.9625 -0.0757 C 0 0 0 0 0 0 3.9160 7.2958 0.3610 C 0 0 0 0 0 0 5.2003 7.8702 0.4192 C 0 0 0 0 0 0 6.3419 7.1214 0.0396 C 0 0 0 0 0 0 6.1668 5.7925 -0.3948 C 0 0 0 0 0 0 4.8835 5.2147 -0.4535 C 0 0 0 0 0 0 7.6318 7.6063 0.0658 O 0 0 0 0 0 0 7.8286 8.9434 0.5015 C 0 0 0 0 0 0 2.5342 1.1663 0.2176 C 0 0 0 0 0 0 -2.9213 0.9886 1.0291 H 0 0 0 0 0 0 -3.2797 1.5079 -0.6220 H 0 0 0 0 0 0 -2.3833 0.0127 -0.3462 H 0 0 0 0 0 0 0.0254 0.0720 0.1981 H 0 0 0 0 0 0 -2.2093 3.7344 -0.2084 H 0 0 0 0 0 0 -2.8296 7.3874 -1.9100 H 0 0 0 0 0 0 -3.7221 8.0541 0.9269 H 0 0 0 0 0 0 -4.7766 7.7315 -0.4474 H 0 0 0 0 0 0 -3.7524 6.4561 0.2038 H 0 0 0 0 0 0 -2.0064 9.7169 -2.0577 H 0 0 0 0 0 0 -3.7463 9.6586 -1.7824 H 0 0 0 0 0 0 -2.6524 10.0555 -0.4588 H 0 0 0 0 0 0 1.3193 7.1383 -0.3604 H 0 0 0 0 0 0 3.0655 7.8902 0.6705 H 0 0 0 0 0 0 5.2736 8.8902 0.7631 H 0 0 0 0 0 0 7.0280 5.2111 -0.6871 H 0 0 0 0 0 0 4.7709 4.1959 -0.7930 H 0 0 0 0 0 0 8.8917 9.1806 0.4669 H 0 0 0 0 0 0 7.3110 9.6534 -0.1450 H 0 0 0 0 0 0 7.4935 9.0804 1.5306 H 0 0 0 0 0 0 3.1499 1.3588 -0.6612 H 0 0 0 0 0 0 3.0691 1.5296 1.0956 H 0 0 0 0 0 0 2.4039 0.0890 0.3173 H 0 0 0 0 0 0 0.0668 9.1488 0.6948 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC01792123 > 10_S_9_15_12_11 > 20.6845 > 9.84765e-05 > 1 > 10_S_9_15_12_11 > 10_S_9_15_12_11 > ZINC01792123-48 $$$$ ZINC01792126 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.4346 -6.8313 -8.8163 C 0 0 0 0 0 0 4.1232 -5.9900 -7.5921 C 0 0 0 0 0 0 4.1266 -4.5833 -7.7020 C 0 0 0 0 0 0 3.8423 -3.7653 -6.5846 C 0 0 0 0 0 0 3.8366 -2.2890 -6.6644 C 0 0 0 0 0 0 4.1015 -1.6999 -7.7726 N 0 0 0 0 0 0 4.0965 -0.2501 -7.9046 C 0 0 0 0 0 0 5.4280 0.3595 -7.4185 C 0 0 0 0 0 0 5.4569 1.9011 -7.4756 C 0 0 0 0 0 0 4.4990 2.5668 -6.4850 C 0 0 0 0 0 0 4.1304 1.9114 -5.4854 O 0 0 0 0 0 0 3.5180 -1.5849 -5.4040 C 0 0 0 0 0 0 3.2450 -2.2519 -4.2601 C 0 0 0 0 0 0 3.2684 -3.6312 -4.2148 O 0 0 0 0 0 0 3.5516 -4.3715 -5.3419 C 0 0 0 0 0 0 3.5479 -5.7757 -5.2308 C 0 0 0 0 0 0 3.8312 -6.5915 -6.3458 C 0 0 0 0 0 0 3.8190 -8.1010 -6.1886 C 0 0 0 0 0 0 2.9523 -1.5764 -2.9745 C 0 0 0 0 0 0 2.3879 -2.3224 -1.9168 C 0 0 0 0 0 0 2.0858 -1.7046 -0.6873 C 0 0 0 0 0 0 2.3348 -0.3328 -0.4873 C 0 0 0 0 0 0 2.9005 0.4159 -1.5480 C 0 0 0 0 0 0 3.2058 -0.1998 -2.7763 C 0 0 0 0 0 0 2.0058 0.1921 0.7439 O 0 0 0 0 0 0 2.2116 1.5830 0.9449 C 0 0 0 0 0 0 3.5926 -7.4798 -9.0580 H 0 0 0 0 0 0 4.6350 -6.2053 -9.6864 H 0 0 0 0 0 0 5.3144 -7.4501 -8.6402 H 0 0 0 0 0 0 4.3495 -4.1157 -8.6506 H 0 0 0 0 0 0 3.9628 0.0031 -8.9564 H 0 0 0 0 0 0 3.2349 0.2021 -7.4098 H 0 0 0 0 0 0 5.6467 0.0437 -6.3980 H 0 0 0 0 0 0 6.2417 -0.0304 -8.0286 H 0 0 0 0 0 0 6.4582 2.2613 -7.2449 H 0 0 0 0 0 0 5.2190 2.2489 -8.4803 H 0 0 0 0 0 0 3.5134 -0.5084 -5.4309 H 0 0 0 0 0 0 3.3244 -6.2192 -4.2721 H 0 0 0 0 0 0 3.0759 -8.5467 -6.8499 H 0 0 0 0 0 0 4.7968 -8.5169 -6.4318 H 0 0 0 0 0 0 3.5759 -8.3924 -5.1666 H 0 0 0 0 0 0 2.1781 -3.3737 -2.0432 H 0 0 0 0 0 0 1.6535 -2.2874 0.1116 H 0 0 0 0 0 0 3.1140 1.4701 -1.4587 H 0 0 0 0 0 0 3.6406 0.4147 -3.5523 H 0 0 0 0 0 0 3.2662 1.8468 0.8538 H 0 0 0 0 0 0 1.6285 2.1783 0.2406 H 0 0 0 0 0 0 1.8899 1.8535 1.9503 H 0 0 0 0 0 0 4.1544 3.7368 -6.7487 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 17 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 49 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M CHG 1 49 -1 M END > ZINC01792126 > -11.4839 > 7.00198e-05 > 1 > ZINC01792126-49 $$$$ ZINC01792421 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.4957 -11.1296 -0.4431 C 0 0 0 0 0 0 -1.1783 -10.3679 0.8479 C 0 0 0 0 0 0 -1.1420 -8.8690 0.6262 C 0 0 0 0 0 0 -2.3037 -8.0925 0.8064 C 0 0 0 0 0 0 -2.2573 -6.7001 0.6036 C 0 0 0 0 0 0 -1.0564 -6.0722 0.2164 C 0 0 0 0 0 0 0.1130 -6.8465 0.0259 C 0 0 0 0 0 0 0.0601 -8.2441 0.2353 C 0 0 0 0 0 0 1.3540 -6.1571 -0.3869 C 0 0 0 0 0 0 2.4328 -6.8205 -0.5748 N 0 0 0 0 0 0 3.7122 -6.2146 -0.9467 C 0 0 2 0 0 0 3.5736 -5.5338 -1.7878 H 0 0 0 0 0 0 4.6861 -7.3302 -1.4299 C 0 0 0 0 0 0 4.0765 -8.1996 -2.5502 C 0 0 0 0 0 0 6.0451 -6.7767 -1.9041 C 0 0 0 0 0 0 4.2959 -5.3918 0.2352 C 0 0 0 0 0 0 4.5802 -5.9954 1.2928 O 0 0 0 0 0 0 1.2349 -4.6979 -0.5695 C 0 0 0 0 0 0 0.0746 -4.0411 -0.3609 C 0 0 0 0 0 0 -1.0667 -4.7049 0.0385 O 0 0 0 0 0 0 -0.0311 -2.5721 -0.4592 C 0 0 0 0 0 0 1.0951 -1.7429 -0.2760 C 0 0 0 0 0 0 0.9691 -0.3472 -0.3880 C 0 0 0 0 0 0 -0.2834 0.2451 -0.6869 C 0 0 0 0 0 0 -1.4162 -0.5820 -0.8716 C 0 0 0 0 0 0 -1.2794 -1.9887 -0.7565 C 0 0 0 0 0 0 -2.6113 0.0464 -1.1610 O 0 0 0 0 0 0 -3.7692 -0.7554 -1.3338 C 0 0 0 0 0 0 -0.4721 1.6069 -0.8106 O 0 0 0 0 0 0 0.6481 2.4590 -0.6279 C 0 0 0 0 0 0 -2.4663 -10.8366 -0.8438 H 0 0 0 0 0 0 -0.7444 -10.9292 -1.2079 H 0 0 0 0 0 0 -1.5145 -12.2050 -0.2673 H 0 0 0 0 0 0 -0.2147 -10.6922 1.2442 H 0 0 0 0 0 0 -1.9180 -10.6025 1.6140 H 0 0 0 0 0 0 -3.2306 -8.5595 1.1044 H 0 0 0 0 0 0 -3.1451 -6.1036 0.7490 H 0 0 0 0 0 0 0.9558 -8.8343 0.0979 H 0 0 0 0 0 0 4.8825 -7.9808 -0.5756 H 0 0 0 0 0 0 3.7996 -7.5907 -3.4106 H 0 0 0 0 0 0 4.7805 -8.9602 -2.8859 H 0 0 0 0 0 0 3.1817 -8.7202 -2.2092 H 0 0 0 0 0 0 6.5625 -6.2536 -1.0986 H 0 0 0 0 0 0 6.7043 -7.5763 -2.2400 H 0 0 0 0 0 0 5.9186 -6.0715 -2.7254 H 0 0 0 0 0 0 2.1213 -4.1667 -0.8700 H 0 0 0 0 0 0 2.0637 -2.1634 -0.0337 H 0 0 0 0 0 0 1.8586 0.2434 -0.2355 H 0 0 0 0 0 0 -2.1223 -2.6459 -0.8971 H 0 0 0 0 0 0 -3.6575 -1.4402 -2.1755 H 0 0 0 0 0 0 -3.9991 -1.3235 -0.4313 H 0 0 0 0 0 0 -4.6230 -0.1117 -1.5441 H 0 0 0 0 0 0 1.0623 2.3630 0.3766 H 0 0 0 0 0 0 1.4280 2.2554 -1.3630 H 0 0 0 0 0 0 0.3359 3.4950 -0.7576 H 0 0 0 0 0 0 4.3984 -4.1565 0.0581 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 20 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 56 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC01792421 > 11_R_10_16_13_12 > 22.3512 > 9.13571e-05 > 1 > 11_R_10_16_13_12 > 11_R_10_16_13_12 > ZINC01792421-50 $$$$ ZINC01842927 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.6792 3.3696 2.1437 C 0 0 0 0 0 0 -2.4641 2.4369 2.2057 C 0 0 0 0 0 0 -1.2949 2.9275 1.3342 C 0 0 0 0 0 0 -0.0938 1.9579 1.3192 C 0 0 1 0 0 0 -0.4655 0.9856 0.9918 H 0 0 0 0 0 0 0.9852 2.3770 0.3108 C 0 0 0 0 0 0 0.4843 1.7607 2.6455 N 0 0 0 0 0 0 0.4004 0.7453 3.5535 C 0 0 0 0 0 0 0.8134 1.1864 4.7543 C 0 0 0 0 0 0 1.1698 2.5946 4.5951 C 0 0 0 0 0 0 1.5907 3.3882 5.4330 O 0 0 0 0 0 0 0.9383 2.8822 3.3051 N 0 0 0 0 0 0 1.0873 3.7470 2.8104 H 0 0 0 0 0 0 0.9506 0.4244 6.0661 C 0 0 1 0 0 0 1.0798 1.1769 6.8457 H 0 0 0 0 0 0 -0.5341 -0.5052 6.6115 S 0 0 0 0 0 0 -1.6006 -0.5765 5.1389 C 0 0 0 0 0 0 -0.9371 -1.0952 3.8717 C 0 0 0 0 0 0 -0.0760 -0.5015 3.1574 N 0 0 0 0 0 0 -1.3500 -2.3431 3.4963 O 0 0 0 0 0 0 2.1969 -0.4560 6.1094 C 0 0 0 0 0 0 2.1875 -1.7858 5.6345 C 0 0 0 0 0 0 3.3574 -2.5693 5.6723 C 0 0 0 0 0 0 4.5646 -2.0331 6.1839 C 0 0 0 0 0 0 4.5698 -0.7046 6.6510 C 0 0 0 0 0 0 3.4004 0.0785 6.6147 C 0 0 0 0 0 0 5.7541 -2.7248 6.2578 O 0 0 0 0 0 0 5.7775 -4.0723 5.8115 C 0 0 0 0 0 0 7.1956 -4.6194 6.0071 C 0 0 0 0 0 0 7.3365 -6.0778 5.5546 C 0 0 0 0 0 0 -4.4880 2.9966 2.7729 H 0 0 0 0 0 0 -3.4265 4.3720 2.4909 H 0 0 0 0 0 0 -4.0637 3.4535 1.1267 H 0 0 0 0 0 0 -2.7600 1.4350 1.8916 H 0 0 0 0 0 0 -2.1392 2.3485 3.2430 H 0 0 0 0 0 0 -0.9806 3.9189 1.6618 H 0 0 0 0 0 0 -1.6537 3.0518 0.3117 H 0 0 0 0 0 0 1.8024 1.6548 0.2964 H 0 0 0 0 0 0 1.4073 3.3530 0.5493 H 0 0 0 0 0 0 0.5776 2.4297 -0.6989 H 0 0 0 0 0 0 -1.9989 0.4202 4.9480 H 0 0 0 0 0 0 -2.4625 -1.1994 5.3800 H 0 0 0 0 0 0 -0.8234 -2.5256 2.7338 H 0 0 0 0 0 0 1.2820 -2.2184 5.2389 H 0 0 0 0 0 0 3.3001 -3.5805 5.3012 H 0 0 0 0 0 0 5.4843 -0.2825 7.0409 H 0 0 0 0 0 0 3.4341 1.0975 6.9735 H 0 0 0 0 0 0 5.0671 -4.6720 6.3831 H 0 0 0 0 0 0 5.5023 -4.1254 4.7569 H 0 0 0 0 0 0 7.9011 -3.9975 5.4549 H 0 0 0 0 0 0 7.4716 -4.5368 7.0590 H 0 0 0 0 0 0 7.1017 -6.1865 4.4954 H 0 0 0 0 0 0 8.3551 -6.4352 5.7074 H 0 0 0 0 0 0 6.6677 -6.7310 6.1160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01842927 > 4_R_7_3_6_5 > 14_S_16_9_21_15 > 17.9854 > 8.79383e-05 > 1 > 4_R_7_3_6_5 > 14_S_16_9_21_15 > 4_R_7_3_6_5 > 14_S_16_9_21_15 > ZINC01842927-51 $$$$ ZINC01842931 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.6820 -0.8601 -2.1606 C 0 0 0 0 0 0 -0.2457 -0.5912 -1.6974 C 0 0 0 0 0 0 0.3683 -1.7815 -0.9373 C 0 0 0 0 0 0 1.8475 -1.5673 -0.5376 C 0 0 2 0 0 0 2.3967 -1.3379 -1.4522 H 0 0 0 0 0 0 2.4819 -2.8383 0.0437 C 0 0 0 0 0 0 2.0445 -0.4363 0.3691 N 0 0 0 0 0 0 2.3049 0.8697 0.0590 C 0 0 0 0 0 0 1.6964 1.6776 0.9426 C 0 0 0 0 0 0 1.0078 0.8237 1.9035 C 0 0 0 0 0 0 0.3296 1.1391 2.8778 O 0 0 0 0 0 0 1.2491 -0.4324 1.4997 N 0 0 0 0 0 0 0.9340 -1.2980 1.9077 H 0 0 0 0 0 0 1.5689 3.1930 0.9047 C 0 0 1 0 0 0 1.1352 3.4967 1.8590 H 0 0 0 0 0 0 3.1587 4.1055 0.8327 S 0 0 0 0 0 0 4.3492 2.8887 0.1822 C 0 0 0 0 0 0 3.9034 2.0994 -1.0419 C 0 0 0 0 0 0 3.0290 1.1831 -1.0890 N 0 0 0 0 0 0 4.5513 2.4457 -2.1949 O 0 0 0 0 0 0 0.5855 3.6560 -0.1712 C 0 0 0 0 0 0 1.0053 4.1310 -1.4343 C 0 0 0 0 0 0 0.0613 4.5116 -2.4080 C 0 0 0 0 0 0 -1.3263 4.4207 -2.1385 C 0 0 0 0 0 0 -1.7401 3.9463 -0.8794 C 0 0 0 0 0 0 -0.7973 3.5678 0.0947 C 0 0 0 0 0 0 -2.3173 4.7652 -3.0318 O 0 0 0 0 0 0 -1.9324 5.2606 -4.3053 C 0 0 0 0 0 0 -3.2025 5.5769 -5.1024 C 0 0 0 0 0 0 -2.9028 6.1218 -6.5042 C 0 0 0 0 0 0 -2.0855 0.0053 -2.6878 H 0 0 0 0 0 0 -1.7286 -1.7128 -2.8385 H 0 0 0 0 0 0 -2.3382 -1.0652 -1.3143 H 0 0 0 0 0 0 -0.2443 0.2981 -1.0661 H 0 0 0 0 0 0 0.3742 -0.3477 -2.5612 H 0 0 0 0 0 0 0.3086 -2.6623 -1.5777 H 0 0 0 0 0 0 -0.2384 -2.0128 -0.0615 H 0 0 0 0 0 0 2.4247 -3.6637 -0.6661 H 0 0 0 0 0 0 3.5358 -2.6760 0.2723 H 0 0 0 0 0 0 1.9861 -3.1546 0.9612 H 0 0 0 0 0 0 4.5924 2.1863 0.9799 H 0 0 0 0 0 0 5.2777 3.4150 -0.0410 H 0 0 0 0 0 0 4.1437 1.8957 -2.8454 H 0 0 0 0 0 0 2.0539 4.2071 -1.6761 H 0 0 0 0 0 0 0.4308 4.8685 -3.3564 H 0 0 0 0 0 0 -2.7951 3.8706 -0.6608 H 0 0 0 0 0 0 -1.1425 3.1990 1.0505 H 0 0 0 0 0 0 -1.3308 6.1642 -4.1931 H 0 0 0 0 0 0 -1.3379 4.5154 -4.8364 H 0 0 0 0 0 0 -3.8101 4.6750 -5.1850 H 0 0 0 0 0 0 -3.8024 6.3019 -4.5512 H 0 0 0 0 0 0 -2.3336 5.4024 -7.0936 H 0 0 0 0 0 0 -3.8260 6.3363 -7.0430 H 0 0 0 0 0 0 -2.3259 7.0457 -6.4528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01842931 > 4_S_7_3_6_5 > 14_S_16_9_21_15 > 17.6742 > 7.6732e-05 > 1 > 4_S_7_3_6_5 > 14_S_16_9_21_15 > 4_S_7_3_6_5 > 14_S_16_9_21_15 > ZINC01842931-52 $$$$ ZINC01848814 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -4.4452 6.5844 -6.9739 C 0 0 0 0 0 0 -3.1392 6.2487 -6.2438 C 0 0 0 0 0 0 -3.3785 5.6956 -4.8308 C 0 0 0 0 0 0 -2.0748 5.3587 -4.0979 C 0 0 0 0 0 0 -2.4025 4.8576 -2.8105 O 0 0 0 0 0 0 -1.3728 4.4939 -1.9701 C 0 0 0 0 0 0 -1.7299 4.0128 -0.6962 C 0 0 0 0 0 0 -0.7448 3.6145 0.2269 C 0 0 0 0 0 0 0.6241 3.6890 -0.1062 C 0 0 0 0 0 0 0.9869 4.1710 -1.3843 C 0 0 0 0 0 0 0.0007 4.5714 -2.3068 C 0 0 0 0 0 0 1.6533 3.2035 0.9157 C 0 0 1 0 0 0 1.2737 3.5081 1.8925 H 0 0 0 0 0 0 1.7577 1.6861 0.9385 C 0 0 0 0 0 0 1.1006 0.8369 1.9251 C 0 0 0 0 0 0 0.4790 1.1563 2.9352 O 0 0 0 0 0 0 1.2948 -0.4197 1.4984 N 0 0 0 0 0 0 0.9822 -1.2827 1.9138 H 0 0 0 0 0 0 2.0311 -0.4288 0.3285 N 0 0 0 0 0 0 2.3028 0.8747 0.0174 C 0 0 0 0 0 0 2.9703 1.1852 -1.1654 N 0 0 0 0 0 0 3.8615 2.0863 -1.1587 C 0 0 0 0 0 0 4.3856 2.8583 0.0453 C 0 0 0 0 0 0 3.2528 4.0895 0.7680 S 0 0 0 0 0 0 4.4527 2.4309 -2.3422 O 0 0 0 0 0 0 1.7600 -1.5440 -0.5788 C 0 0 1 0 0 0 2.2672 -1.3173 -1.5180 H 0 0 0 0 0 0 2.3917 -2.8367 -0.0443 C 0 0 0 0 0 0 0.2573 -1.7177 -0.9042 C 0 0 0 0 0 0 -0.3653 -0.5043 -1.6194 C 0 0 0 0 0 0 -1.8294 -0.7332 -2.0114 C 0 0 0 0 0 0 -4.2443 6.9744 -7.9722 H 0 0 0 0 0 0 -5.0752 5.7010 -7.0840 H 0 0 0 0 0 0 -5.0179 7.3386 -6.4330 H 0 0 0 0 0 0 -2.5194 7.1445 -6.1856 H 0 0 0 0 0 0 -2.5758 5.5220 -6.8305 H 0 0 0 0 0 0 -3.9979 4.7996 -4.8868 H 0 0 0 0 0 0 -3.9406 6.4218 -4.2423 H 0 0 0 0 0 0 -1.4581 6.2545 -4.0086 H 0 0 0 0 0 0 -1.5156 4.6110 -4.6627 H 0 0 0 0 0 0 -2.7736 3.9473 -0.4265 H 0 0 0 0 0 0 -1.0470 3.2410 1.1953 H 0 0 0 0 0 0 2.0232 4.2372 -1.6771 H 0 0 0 0 0 0 0.3274 4.9328 -3.2692 H 0 0 0 0 0 0 4.6593 2.1456 0.8238 H 0 0 0 0 0 0 5.3097 3.3709 -0.2236 H 0 0 0 0 0 0 4.0017 1.8928 -2.9738 H 0 0 0 0 0 0 3.4595 -2.7027 0.1315 H 0 0 0 0 0 0 1.9357 -3.1518 0.8941 H 0 0 0 0 0 0 2.2778 -3.6521 -0.7589 H 0 0 0 0 0 0 0.1433 -2.5893 -1.5497 H 0 0 0 0 0 0 -0.3094 -1.9446 -0.0008 H 0 0 0 0 0 0 -0.3102 0.3772 -0.9797 H 0 0 0 0 0 0 0.2156 -0.2655 -2.5111 H 0 0 0 0 0 0 -1.9314 -1.5764 -2.6951 H 0 0 0 0 0 0 -2.4466 -0.9326 -1.1348 H 0 0 0 0 0 0 -2.2379 0.1479 -2.5079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 14 1 0 0 0 14 20 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC01848814 > 12_S_24_14_9_13 > 26_S_19_29_28_27 > 19.4082 > 0.000111887 > 1 > 12_S_24_14_9_13 > 26_S_19_29_28_27 > 12_S_24_14_9_13 > 26_S_19_29_28_27 > ZINC01848814-53 $$$$ ZINC01848816 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.1026 2.6099 -0.0779 C 0 0 0 0 0 0 -0.3572 2.9860 1.3358 C 0 0 0 0 0 0 -0.2319 1.8192 2.3270 C 0 0 0 0 0 0 -0.6908 2.1916 3.7415 C 0 0 0 0 0 0 -0.5367 1.0532 4.5759 O 0 0 0 0 0 0 -0.8822 1.1662 5.9050 C 0 0 0 0 0 0 -1.4027 2.3420 6.4995 C 0 0 0 0 0 0 -1.7298 2.3650 7.8693 C 0 0 0 0 0 0 -1.5407 1.2196 8.6731 C 0 0 0 0 0 0 -1.0265 0.0479 8.0794 C 0 0 0 0 0 0 -0.7009 0.0251 6.7099 C 0 0 0 0 0 0 -1.9016 1.2066 10.1563 C 0 0 2 0 0 0 -1.2824 0.4343 10.6155 H 0 0 0 0 0 0 -3.3482 0.8004 10.4067 C 0 0 0 0 0 0 -3.7506 -0.5366 10.8377 C 0 0 0 0 0 0 -3.0506 -1.5133 11.0929 O 0 0 0 0 0 0 -5.0898 -0.5036 10.9139 N 0 0 0 0 0 0 -5.7308 -1.2430 11.1532 H 0 0 0 0 0 0 -5.5532 0.7410 10.5464 N 0 0 0 0 0 0 -4.4721 1.5227 10.2584 C 0 0 0 0 0 0 -4.6560 2.8543 9.8960 N 0 0 0 0 0 0 -3.9367 3.7501 10.4290 C 0 0 0 0 0 0 -2.8849 3.5652 11.5128 C 0 0 0 0 0 0 -1.3476 2.7470 10.9847 S 0 0 0 0 0 0 -4.0930 5.0446 10.0182 O 0 0 0 0 0 0 -6.9482 1.0473 10.8499 C 0 0 1 0 0 0 -7.1097 2.0880 10.5641 H 0 0 0 0 0 0 -7.8930 0.2029 9.9833 C 0 0 0 0 0 0 -7.2669 0.9299 12.3558 C 0 0 0 0 0 0 -6.4507 1.8985 13.2293 C 0 0 0 0 0 0 -6.8383 1.8275 14.7109 C 0 0 0 0 0 0 -0.4907 1.7887 -0.4814 H 0 0 0 0 0 0 1.1487 2.3018 -0.0844 H 0 0 0 0 0 0 0.0026 3.4562 -0.7582 H 0 0 0 0 0 0 0.2310 3.8329 1.6918 H 0 0 0 0 0 0 -1.3935 3.3247 1.2987 H 0 0 0 0 0 0 -0.8199 0.9714 1.9732 H 0 0 0 0 0 0 0.8040 1.4800 2.3663 H 0 0 0 0 0 0 -0.0901 3.0207 4.1193 H 0 0 0 0 0 0 -1.7357 2.5054 3.7209 H 0 0 0 0 0 0 -1.5618 3.2424 5.9273 H 0 0 0 0 0 0 -2.1255 3.2731 8.2964 H 0 0 0 0 0 0 -0.8835 -0.8442 8.6727 H 0 0 0 0 0 0 -0.3076 -0.8788 6.2686 H 0 0 0 0 0 0 -2.6198 4.5360 11.9327 H 0 0 0 0 0 0 -3.3190 2.9951 12.3344 H 0 0 0 0 0 0 -4.7383 4.9779 9.3318 H 0 0 0 0 0 0 -7.6675 0.3344 8.9244 H 0 0 0 0 0 0 -7.8130 -0.8597 10.2115 H 0 0 0 0 0 0 -8.9315 0.4976 10.1355 H 0 0 0 0 0 0 -8.3269 1.1398 12.5038 H 0 0 0 0 0 0 -7.1154 -0.0939 12.6989 H 0 0 0 0 0 0 -5.3875 1.6770 13.1313 H 0 0 0 0 0 0 -6.5849 2.9191 12.8684 H 0 0 0 0 0 0 -7.8877 2.0842 14.8594 H 0 0 0 0 0 0 -6.6770 0.8272 15.1143 H 0 0 0 0 0 0 -6.2413 2.5222 15.3026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 14 1 0 0 0 14 20 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC01848816 > 12_R_24_14_9_13 > 26_S_19_29_28_27 > 19.7374 > 7.21092e-05 > 1 > 12_R_24_14_9_13 > 26_S_19_29_28_27 > 12_R_24_14_9_13 > 26_S_19_29_28_27 > ZINC01848816-54 $$$$ ZINC01848818 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.5947 12.6645 -4.7087 C 0 0 0 0 0 0 3.4485 11.6298 -3.5863 C 0 0 0 0 0 0 1.9845 11.4013 -3.1815 C 0 0 0 0 0 0 1.8344 10.3674 -2.0595 C 0 0 0 0 0 0 0.4533 10.2292 -1.7606 O 0 0 0 0 0 0 0.0856 9.3504 -0.7649 C 0 0 0 0 0 0 -1.2897 9.2493 -0.4801 C 0 0 0 0 0 0 -1.7579 8.3774 0.5212 C 0 0 0 0 0 0 -0.8541 7.5873 1.2617 C 0 0 0 0 0 0 0.5257 7.6807 0.9763 C 0 0 0 0 0 0 0.9937 8.5541 -0.0247 C 0 0 0 0 0 0 -1.3947 6.6380 2.3279 C 0 0 1 0 0 0 -2.3490 7.0549 2.6538 H 0 0 0 0 0 0 -1.6988 5.2495 1.7803 C 0 0 0 0 0 0 -3.0437 4.7898 1.4411 C 0 0 0 0 0 0 -4.1162 5.3787 1.5515 O 0 0 0 0 0 0 -2.8908 3.5436 0.9678 N 0 0 0 0 0 0 -3.5874 2.9102 0.6096 H 0 0 0 0 0 0 -1.5566 3.1989 0.9680 N 0 0 0 0 0 0 -0.8525 4.2483 1.4834 C 0 0 0 0 0 0 0.5278 4.1488 1.6366 N 0 0 0 0 0 0 1.0622 4.5184 2.7237 C 0 0 0 0 0 0 0.3570 5.0266 3.9726 C 0 0 0 0 0 0 -0.3644 6.6924 3.8450 S 0 0 0 0 0 0 2.4238 4.4667 2.8338 O 0 0 0 0 0 0 -1.2341 1.7891 0.7669 C 0 0 2 0 0 0 -0.1525 1.6964 0.8772 H 0 0 0 0 0 0 -1.5677 1.3524 -0.6665 C 0 0 0 0 0 0 -1.8839 0.8751 1.8277 C 0 0 0 0 0 0 -1.4246 1.1845 3.2633 C 0 0 0 0 0 0 -2.0149 0.2154 4.2942 C 0 0 0 0 0 0 4.6428 12.8057 -4.9742 H 0 0 0 0 0 0 3.0646 12.3497 -5.6082 H 0 0 0 0 0 0 3.1961 13.6337 -4.4071 H 0 0 0 0 0 0 4.0209 11.9583 -2.7177 H 0 0 0 0 0 0 3.8908 10.6858 -3.9076 H 0 0 0 0 0 0 1.4103 11.0722 -4.0485 H 0 0 0 0 0 0 1.5409 12.3441 -2.8588 H 0 0 0 0 0 0 2.3807 10.6992 -1.1750 H 0 0 0 0 0 0 2.2485 9.4103 -2.3806 H 0 0 0 0 0 0 -1.9931 9.8487 -1.0391 H 0 0 0 0 0 0 -2.8195 8.3146 0.7148 H 0 0 0 0 0 0 1.2387 7.0848 1.5243 H 0 0 0 0 0 0 2.0566 8.5929 -0.2043 H 0 0 0 0 0 0 -0.4317 4.3249 4.2446 H 0 0 0 0 0 0 1.0552 5.0278 4.8102 H 0 0 0 0 0 0 2.6996 4.1755 1.9788 H 0 0 0 0 0 0 -1.2383 0.3296 -0.8505 H 0 0 0 0 0 0 -1.0660 1.9932 -1.3926 H 0 0 0 0 0 0 -2.6381 1.3970 -0.8663 H 0 0 0 0 0 0 -2.9711 0.9336 1.7671 H 0 0 0 0 0 0 -1.6282 -0.1600 1.5980 H 0 0 0 0 0 0 -0.3356 1.1494 3.3151 H 0 0 0 0 0 0 -1.7107 2.2022 3.5308 H 0 0 0 0 0 0 -1.6734 0.4625 5.2999 H 0 0 0 0 0 0 -3.1046 0.2559 4.2965 H 0 0 0 0 0 0 -1.7176 -0.8133 4.0877 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 14 1 0 0 0 14 20 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC01848818 > 12_S_24_14_9_13 > 26_R_19_29_28_27 > 19.7374 > 6.80146e-05 > 1 > 12_S_24_14_9_13 > 26_R_19_29_28_27 > 12_S_24_14_9_13 > 26_R_19_29_28_27 > ZINC01848818-55 $$$$ ZINC01848819 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.0763 2.4957 0.1391 C 0 0 0 0 0 0 -1.2011 3.0362 1.5687 C 0 0 0 0 0 0 -1.2486 1.9177 2.6204 C 0 0 0 0 0 0 -1.3736 2.4544 4.0509 C 0 0 0 0 0 0 -1.4102 1.3493 4.9415 O 0 0 0 0 0 0 -1.5148 1.6023 6.2919 C 0 0 0 0 0 0 -1.6037 2.8970 6.8593 C 0 0 0 0 0 0 -1.7142 3.0606 8.2539 C 0 0 0 0 0 0 -1.7346 1.9373 9.1114 C 0 0 0 0 0 0 -1.6443 0.6490 8.5434 C 0 0 0 0 0 0 -1.5359 0.4861 7.1495 C 0 0 0 0 0 0 -1.8943 2.0589 10.6276 C 0 0 2 0 0 0 -1.2711 1.2739 11.0593 H 0 0 0 0 0 0 -3.3224 1.7804 11.0716 C 0 0 0 0 0 0 -3.7742 0.5057 11.6171 C 0 0 0 0 0 0 -3.1170 -0.4861 11.9225 O 0 0 0 0 0 0 -5.1075 0.6133 11.7146 N 0 0 0 0 0 0 -5.7733 -0.0677 12.0432 H 0 0 0 0 0 0 -5.5288 1.8578 11.2846 N 0 0 0 0 0 0 -4.4115 2.5483 10.9042 C 0 0 0 0 0 0 -4.5329 3.8189 10.3460 N 0 0 0 0 0 0 -3.7136 4.7262 10.6805 C 0 0 0 0 0 0 -2.6082 4.6337 11.7244 C 0 0 0 0 0 0 -1.1665 3.6103 11.2823 S 0 0 0 0 0 0 -3.8003 5.9448 10.0668 O 0 0 0 0 0 0 -6.8696 1.9029 10.7012 C 0 0 2 0 0 0 -6.9840 2.8893 10.2488 H 0 0 0 0 0 0 -7.9367 1.8020 11.7998 C 0 0 0 0 0 0 -7.0849 0.8602 9.5785 C 0 0 0 0 0 0 -6.1524 1.0527 8.3681 C 0 0 0 0 0 0 -6.4431 0.0656 7.2319 C 0 0 0 0 0 0 -1.9225 1.8576 -0.1178 H 0 0 0 0 0 0 -0.1653 1.9089 0.0165 H 0 0 0 0 0 0 -1.0446 3.3110 -0.5843 H 0 0 0 0 0 0 -0.3598 3.6986 1.7773 H 0 0 0 0 0 0 -2.1009 3.6481 1.6445 H 0 0 0 0 0 0 -2.0894 1.2543 2.4138 H 0 0 0 0 0 0 -0.3488 1.3057 2.5469 H 0 0 0 0 0 0 -0.5220 3.0967 4.2811 H 0 0 0 0 0 0 -2.2859 3.0457 4.1457 H 0 0 0 0 0 0 -1.5918 3.7848 6.2467 H 0 0 0 0 0 0 -1.7867 4.0611 8.6509 H 0 0 0 0 0 0 -1.6666 -0.2256 9.1784 H 0 0 0 0 0 0 -1.4701 -0.5071 6.7304 H 0 0 0 0 0 0 -3.0345 4.2444 12.6494 H 0 0 0 0 0 0 -2.2475 5.6344 11.9640 H 0 0 0 0 0 0 -4.4992 5.8236 9.4434 H 0 0 0 0 0 0 -7.7920 2.5769 12.5533 H 0 0 0 0 0 0 -8.9371 1.9309 11.3863 H 0 0 0 0 0 0 -7.9081 0.8363 12.3042 H 0 0 0 0 0 0 -6.9803 -0.1529 9.9677 H 0 0 0 0 0 0 -8.1156 0.9368 9.2304 H 0 0 0 0 0 0 -6.2424 2.0732 7.9936 H 0 0 0 0 0 0 -5.1121 0.9351 8.6734 H 0 0 0 0 0 0 -6.3196 -0.9658 7.5635 H 0 0 0 0 0 0 -7.4600 0.1799 6.8557 H 0 0 0 0 0 0 -5.7602 0.2269 6.3969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 14 1 0 0 0 14 20 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC01848819 > 12_R_24_14_9_13 > 26_R_19_29_28_27 > 19.4082 > 7.85911e-05 > 1 > 12_R_24_14_9_13 > 26_R_19_29_28_27 > 12_R_24_14_9_13 > 26_R_19_29_28_27 > ZINC01848819-56 $$$$ ZINC01864029 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.9074 9.0123 -6.8581 C 0 0 0 0 0 0 -1.1329 7.8910 -6.1550 C 0 0 0 0 0 0 -1.5594 7.7074 -4.6908 C 0 0 0 0 0 0 -0.7871 6.5871 -3.9848 C 0 0 0 0 0 0 -1.2523 6.4981 -2.6463 O 0 0 0 0 0 0 -0.6814 5.5565 -1.8179 C 0 0 0 0 0 0 -1.1487 5.5081 -0.4906 C 0 0 0 0 0 0 -0.6240 4.5776 0.4262 C 0 0 0 0 0 0 0.3843 3.6734 0.0320 C 0 0 0 0 0 0 0.8533 3.7150 -1.2999 C 0 0 0 0 0 0 0.3291 4.6473 -2.2164 C 0 0 0 0 0 0 0.9071 2.6613 1.0503 C 0 0 1 0 0 0 0.8422 3.1501 2.0238 H 0 0 0 0 0 0 0.0345 1.4170 1.1316 C 0 0 0 0 0 0 -0.9707 1.1941 2.1667 C 0 0 0 0 0 0 -1.2349 1.8774 3.1527 O 0 0 0 0 0 0 -1.5908 0.0545 1.8250 N 0 0 0 0 0 0 -2.3448 -0.4218 2.2933 H 0 0 0 0 0 0 -1.0445 -0.4581 0.6657 N 0 0 0 0 0 0 -0.0580 0.3958 0.2636 C 0 0 0 0 0 0 0.6390 0.1489 -0.9164 N 0 0 0 0 0 0 1.8982 0.2866 -0.9337 C 0 0 0 0 0 0 2.8046 0.6358 0.2387 C 0 0 0 0 0 0 2.7035 2.3520 0.8405 S 0 0 0 0 0 0 2.5602 0.1046 -2.1160 O 0 0 0 0 0 0 -1.8747 -1.3916 -0.0952 C 0 0 0 0 0 0 -1.9289 -2.7702 0.5914 C 0 0 0 0 0 0 -0.5538 -3.4444 0.7083 C 0 0 0 0 0 0 -3.2835 -0.8308 -0.3933 C 0 0 0 0 0 0 -3.2642 0.4565 -1.2319 C 0 0 0 0 0 0 -1.5837 9.1193 -7.8938 H 0 0 0 0 0 0 -2.9787 8.8086 -6.8652 H 0 0 0 0 0 0 -1.7522 9.9710 -6.3621 H 0 0 0 0 0 0 -0.0649 8.1087 -6.2002 H 0 0 0 0 0 0 -1.2799 6.9568 -6.6987 H 0 0 0 0 0 0 -2.6270 7.4892 -4.6434 H 0 0 0 0 0 0 -1.4117 8.6404 -4.1454 H 0 0 0 0 0 0 0.2815 6.8081 -3.9992 H 0 0 0 0 0 0 -0.9497 5.6414 -4.5043 H 0 0 0 0 0 0 -1.9206 6.1941 -0.1740 H 0 0 0 0 0 0 -1.0056 4.5572 1.4374 H 0 0 0 0 0 0 1.6201 3.0340 -1.6345 H 0 0 0 0 0 0 0.7210 4.6422 -3.2213 H 0 0 0 0 0 0 2.5795 -0.0353 1.0681 H 0 0 0 0 0 0 3.8423 0.4361 -0.0304 H 0 0 0 0 0 0 1.8636 -0.0709 -2.7290 H 0 0 0 0 0 0 -1.3849 -1.5380 -1.0593 H 0 0 0 0 0 0 -2.3785 -2.6823 1.5807 H 0 0 0 0 0 0 -2.5847 -3.4280 0.0199 H 0 0 0 0 0 0 -0.6411 -4.4334 1.1583 H 0 0 0 0 0 0 -0.0891 -3.5632 -0.2709 H 0 0 0 0 0 0 0.1251 -2.8583 1.3287 H 0 0 0 0 0 0 -3.8519 -1.5824 -0.9422 H 0 0 0 0 0 0 -3.8365 -0.6590 0.5303 H 0 0 0 0 0 0 -4.2763 0.7815 -1.4732 H 0 0 0 0 0 0 -2.7757 1.2739 -0.7002 H 0 0 0 0 0 0 -2.7287 0.3082 -2.1700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 14 1 0 0 0 14 20 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC01864029 > 12_S_24_14_9_13 > 21.7871 > 7.48486e-05 > 1 > 12_S_24_14_9_13 > 12_S_24_14_9_13 > ZINC01864029-57 $$$$ ZINC01864030 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.6970 1.2027 1.2084 C 0 0 0 0 0 0 -0.2457 1.2412 2.4172 C 0 0 0 0 0 0 -1.6895 1.5934 2.0287 C 0 0 0 0 0 0 -2.6348 1.6327 3.2349 C 0 0 0 0 0 0 -3.9355 1.9652 2.7728 O 0 0 0 0 0 0 -4.9557 2.0444 3.6957 C 0 0 0 0 0 0 -4.7935 1.8386 5.0878 C 0 0 0 0 0 0 -5.8955 1.9428 5.9587 C 0 0 0 0 0 0 -7.1810 2.2495 5.4594 C 0 0 0 0 0 0 -7.3400 2.4569 4.0732 C 0 0 0 0 0 0 -6.2379 2.3542 3.2034 C 0 0 0 0 0 0 -8.3974 2.3974 6.3720 C 0 0 2 0 0 0 -9.2594 2.0833 5.7810 H 0 0 0 0 0 0 -8.6503 3.8442 6.7712 C 0 0 0 0 0 0 -9.6442 4.7026 6.1335 C 0 0 0 0 0 0 -10.4706 4.4240 5.2684 O 0 0 0 0 0 0 -9.4787 5.9142 6.6852 N 0 0 0 0 0 0 -9.9783 6.7689 6.4995 H 0 0 0 0 0 0 -8.4687 5.8776 7.6253 N 0 0 0 0 0 0 -7.9794 4.6032 7.6534 C 0 0 0 0 0 0 -6.9099 4.2859 8.4869 N 0 0 0 0 0 0 -6.9459 3.2144 9.1618 C 0 0 0 0 0 0 -8.0888 2.2116 9.2411 C 0 0 0 0 0 0 -8.3595 1.1929 7.7556 S 0 0 0 0 0 0 -5.8601 2.8846 9.9243 O 0 0 0 0 0 0 -7.8410 7.1542 7.9656 C 0 0 0 0 0 0 -7.3586 7.9327 6.7209 C 0 0 0 0 0 0 -6.3019 7.1781 5.8995 C 0 0 0 0 0 0 -8.7630 8.0024 8.8629 C 0 0 0 0 0 0 -9.0862 7.3322 10.2066 C 0 0 0 0 0 0 0.3758 0.4572 0.4802 H 0 0 0 0 0 0 1.7128 0.9504 1.5143 H 0 0 0 0 0 0 0.7333 2.1691 0.7043 H 0 0 0 0 0 0 -0.2279 0.2721 2.9179 H 0 0 0 0 0 0 0.1263 1.9682 3.1403 H 0 0 0 0 0 0 -1.7096 2.5622 1.5282 H 0 0 0 0 0 0 -2.0634 0.8664 1.3066 H 0 0 0 0 0 0 -2.6466 0.6592 3.7278 H 0 0 0 0 0 0 -2.2877 2.3776 3.9528 H 0 0 0 0 0 0 -3.8327 1.5999 5.5160 H 0 0 0 0 0 0 -5.7392 1.7833 7.0141 H 0 0 0 0 0 0 -8.3123 2.7028 3.6697 H 0 0 0 0 0 0 -6.3754 2.5157 2.1443 H 0 0 0 0 0 0 -7.9256 1.5385 10.0833 H 0 0 0 0 0 0 -9.0112 2.7481 9.4654 H 0 0 0 0 0 0 -5.2475 3.5791 9.7401 H 0 0 0 0 0 0 -6.9521 6.9232 8.5551 H 0 0 0 0 0 0 -8.1991 8.2002 6.0803 H 0 0 0 0 0 0 -6.9220 8.8780 7.0451 H 0 0 0 0 0 0 -5.4417 6.9107 6.5139 H 0 0 0 0 0 0 -6.7046 6.2560 5.4788 H 0 0 0 0 0 0 -5.9430 7.7872 5.0698 H 0 0 0 0 0 0 -8.2817 8.9599 9.0655 H 0 0 0 0 0 0 -9.6899 8.2363 8.3385 H 0 0 0 0 0 0 -9.7030 7.9814 10.8282 H 0 0 0 0 0 0 -9.6301 6.3977 10.0643 H 0 0 0 0 0 0 -8.1760 7.1048 10.7621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 14 1 0 0 0 14 20 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC01864030 > 12_R_24_14_9_13 > 21.7871 > 8.04947e-05 > 1 > 12_R_24_14_9_13 > 12_R_24_14_9_13 > ZINC01864030-58 $$$$ ZINC01869274 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -4.0358 10.0441 0.0425 C 0 0 0 0 0 0 -3.3410 8.6780 0.0363 C 0 0 0 0 0 0 -4.3362 7.5151 -0.0871 C 0 0 0 0 0 0 -3.6305 6.1402 -0.1028 C 0 0 0 0 0 0 -4.5472 4.8712 -0.1641 C 0 0 1 0 0 0 -5.4320 4.8949 -1.4467 C 0 0 0 0 0 0 -4.6739 4.8369 -2.7969 C 0 0 0 0 0 0 -5.5943 5.0185 -4.0032 C 0 0 0 0 0 0 -6.8303 4.9691 -3.8227 O 0 0 0 0 0 0 -3.7180 3.5953 -0.1384 C 0 0 0 0 0 0 -4.1080 2.3532 0.3159 C 0 0 0 0 0 0 -3.1256 1.3644 0.2220 N 0 0 0 0 0 0 -2.0212 1.8144 -0.3682 C 0 0 0 0 0 0 -2.0996 3.5104 -0.8077 S 0 0 0 0 0 0 -0.8727 1.0741 -0.6148 N 0 0 0 0 0 0 -0.4618 -0.1728 -0.3203 C 0 0 0 0 0 0 0.9182 -0.4173 -0.1628 C 0 0 0 0 0 0 1.3847 -1.7132 0.1324 C 0 0 0 0 0 0 0.4735 -2.7799 0.2691 C 0 0 0 0 0 0 -0.9057 -2.5416 0.1034 C 0 0 0 0 0 0 -1.3703 -1.2453 -0.1911 C 0 0 0 0 0 0 0.9722 -4.1751 0.5816 C 0 0 0 0 0 0 -5.4515 4.8815 1.1020 C 0 0 0 0 0 0 -6.6827 4.8765 1.0536 O 0 0 0 0 0 0 -4.7442 4.8763 2.2513 O 0 0 0 0 0 0 -5.4337 4.8705 3.4863 C 0 0 0 0 0 0 -4.4125 4.8413 4.6261 C 0 0 0 0 0 0 -4.6012 10.1991 -0.8774 H 0 0 0 0 0 0 -4.7292 10.1309 0.8794 H 0 0 0 0 0 0 -3.3083 10.8517 0.1251 H 0 0 0 0 0 0 -2.7553 8.5658 0.9494 H 0 0 0 0 0 0 -2.6330 8.6394 -0.7929 H 0 0 0 0 0 0 -4.9106 7.6416 -1.0059 H 0 0 0 0 0 0 -5.0519 7.5719 0.7331 H 0 0 0 0 0 0 -2.9887 6.0717 0.7765 H 0 0 0 0 0 0 -2.9442 6.1429 -0.9477 H 0 0 0 0 0 0 -6.1205 4.0482 -1.4242 H 0 0 0 0 0 0 -6.0799 5.7722 -1.4416 H 0 0 0 0 0 0 -3.9200 5.6183 -2.8607 H 0 0 0 0 0 0 -4.1642 3.8825 -2.9163 H 0 0 0 0 0 0 -5.0653 2.0842 0.7387 H 0 0 0 0 0 0 -0.1544 1.6538 -1.0168 H 0 0 0 0 0 0 1.6312 0.3875 -0.2620 H 0 0 0 0 0 0 2.4446 -1.8818 0.2513 H 0 0 0 0 0 0 -1.6176 -3.3483 0.1966 H 0 0 0 0 0 0 -2.4300 -1.0842 -0.3244 H 0 0 0 0 0 0 1.1562 -4.7231 -0.3427 H 0 0 0 0 0 0 1.9003 -4.1390 1.1524 H 0 0 0 0 0 0 0.2373 -4.7268 1.1685 H 0 0 0 0 0 0 -6.0625 5.7588 3.5629 H 0 0 0 0 0 0 -6.0868 3.9983 3.5419 H 0 0 0 0 0 0 -4.9120 4.8348 5.5945 H 0 0 0 0 0 0 -3.7859 3.9512 4.5641 H 0 0 0 0 0 0 -3.7612 5.7146 4.5882 H 0 0 0 0 0 0 -5.0277 5.2074 -5.1000 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 55 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC01869274 > 5_S_10_23_6_4 > -24.876 > 0.000130207 > 1 > 5_S_10_23_6_4 > 5_S_10_23_6_4 > ZINC01869274-59 $$$$ ZINC01873734 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.4285 1.8393 -7.7496 C 0 0 0 0 0 0 6.2394 2.5186 -6.6397 C 0 0 0 0 0 0 5.3650 2.9309 -5.4431 C 0 0 0 0 0 0 6.1550 3.5340 -4.2628 C 0 0 1 0 0 0 6.9565 2.8427 -4.0017 H 0 0 0 0 0 0 6.8005 4.8896 -4.6058 C 0 0 0 0 0 0 5.2916 3.6580 -3.0935 N 0 0 0 0 0 0 5.2938 2.9336 -1.9151 C 0 0 0 0 0 0 4.2703 3.3838 -1.1148 C 0 0 0 0 0 0 3.6851 4.3871 -1.9388 C 0 0 0 0 0 0 4.2931 4.5671 -3.0936 N 0 0 0 0 0 0 2.5741 5.1298 -1.6891 O 0 0 0 0 0 0 3.7493 2.9593 0.2428 C 0 0 2 0 0 0 3.1990 3.7917 0.6813 H 0 0 0 0 0 0 5.0310 2.6275 1.5138 S 0 0 0 0 0 0 6.6012 2.8142 0.6328 C 0 0 0 0 0 0 6.7542 1.8537 -0.5302 C 0 0 0 0 0 0 6.1772 1.9095 -1.6541 N 0 0 0 0 0 0 7.6090 0.8139 -0.2787 O 0 0 0 0 0 0 2.7685 1.7969 0.0996 C 0 0 0 0 0 0 3.2348 0.4626 0.1312 C 0 0 0 0 0 0 2.3411 -0.6132 -0.0116 C 0 0 0 0 0 0 0.9714 -0.3621 -0.1974 C 0 0 0 0 0 0 0.4978 0.9619 -0.2480 C 0 0 0 0 0 0 1.3884 2.0569 -0.1055 C 0 0 0 0 0 0 0.9821 3.3766 -0.1771 O 0 0 0 0 0 0 -0.4105 3.6543 -0.2514 C 0 0 0 0 0 0 -0.6070 5.1743 -0.2196 C 0 0 0 0 0 0 -2.0855 5.5786 -0.2540 C 0 0 0 0 0 0 6.0698 1.5607 -8.5862 H 0 0 0 0 0 0 4.9432 0.9327 -7.3869 H 0 0 0 0 0 0 4.6531 2.5033 -8.1331 H 0 0 0 0 0 0 6.7397 3.3934 -7.0552 H 0 0 0 0 0 0 7.0259 1.8416 -6.3041 H 0 0 0 0 0 0 4.8256 2.0522 -5.0862 H 0 0 0 0 0 0 4.5996 3.6374 -5.7684 H 0 0 0 0 0 0 7.5517 4.7925 -5.3883 H 0 0 0 0 0 0 6.0542 5.6088 -4.9454 H 0 0 0 0 0 0 7.2931 5.3165 -3.7320 H 0 0 0 0 0 0 1.9546 4.6469 -1.1559 H 0 0 0 0 0 0 6.7002 3.8414 0.2798 H 0 0 0 0 0 0 7.4117 2.6592 1.3456 H 0 0 0 0 0 0 7.5678 0.2928 -1.0654 H 0 0 0 0 0 0 4.2857 0.2547 0.2647 H 0 0 0 0 0 0 2.7074 -1.6293 0.0192 H 0 0 0 0 0 0 0.2824 -1.1866 -0.3097 H 0 0 0 0 0 0 -0.5594 1.1068 -0.4072 H 0 0 0 0 0 0 -0.8285 3.2487 -1.1743 H 0 0 0 0 0 0 -0.9319 3.1982 0.5921 H 0 0 0 0 0 0 -0.1422 5.5822 0.6789 H 0 0 0 0 0 0 -0.0929 5.6292 -1.0671 H 0 0 0 0 0 0 -2.6264 5.1743 0.6022 H 0 0 0 0 0 0 -2.1917 6.6635 -0.2312 H 0 0 0 0 0 0 -2.5724 5.2174 -1.1605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC01873734 > 4_R_7_3_6_5 > 13_R_15_9_20_14 > -3.01456 > 9.03989e-05 > 1 > 4_R_7_3_6_5 > 13_R_15_9_20_14 > 4_R_7_3_6_5 > 13_R_15_9_20_14 > ZINC01873734-60 $$$$ ZINC01873735 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.4365 -0.1247 0.9877 C 0 0 0 0 0 0 0.8266 0.6879 -0.2525 C 0 0 0 0 0 0 -0.3837 1.0160 -1.1434 C 0 0 0 0 0 0 -0.0230 1.7510 -2.4510 C 0 0 2 0 0 0 0.7515 1.1793 -2.9630 H 0 0 0 0 0 0 0.5317 3.1675 -2.2075 C 0 0 0 0 0 0 -1.1831 1.7920 -3.3346 N 0 0 0 0 0 0 -1.4627 1.0291 -4.4540 C 0 0 0 0 0 0 -2.6920 1.3980 -4.9474 C 0 0 0 0 0 0 -3.0718 2.4192 -4.0306 C 0 0 0 0 0 0 -2.2066 2.6289 -3.0594 N 0 0 0 0 0 0 -4.1833 3.2013 -4.0650 O 0 0 0 0 0 0 -3.4964 0.9723 -6.1583 C 0 0 2 0 0 0 -4.5459 1.2058 -5.9796 H 0 0 0 0 0 0 -3.5493 -0.8341 -6.4776 S 0 0 0 0 0 0 -2.4665 -1.5473 -5.2145 C 0 0 0 0 0 0 -1.0373 -1.0493 -5.3017 C 0 0 0 0 0 0 -0.5972 0.0876 -4.9657 N 0 0 0 0 0 0 -0.1658 -1.9638 -5.8303 O 0 0 0 0 0 0 -3.0635 1.7615 -7.3922 C 0 0 0 0 0 0 -2.0229 1.2784 -8.2184 C 0 0 0 0 0 0 -1.6102 2.0038 -9.3498 C 0 0 0 0 0 0 -2.2298 3.2262 -9.6589 C 0 0 0 0 0 0 -3.2543 3.7258 -8.8339 C 0 0 0 0 0 0 -3.6806 3.0045 -7.6891 C 0 0 0 0 0 0 -4.6605 3.4625 -6.8277 O 0 0 0 0 0 0 -5.3769 4.6392 -7.1800 C 0 0 0 0 0 0 -6.4636 4.8824 -6.1265 C 0 0 0 0 0 0 -7.3237 6.1124 -6.4397 C 0 0 0 0 0 0 -0.2787 0.4192 1.6058 H 0 0 0 0 0 0 -0.0166 -1.0772 0.7112 H 0 0 0 0 0 0 1.3103 -0.3394 1.6035 H 0 0 0 0 0 0 1.5671 0.1315 -0.8283 H 0 0 0 0 0 0 1.3129 1.6090 0.0695 H 0 0 0 0 0 0 -0.8920 0.0846 -1.3969 H 0 0 0 0 0 0 -1.1090 1.6077 -0.5824 H 0 0 0 0 0 0 1.4785 3.1432 -1.6698 H 0 0 0 0 0 0 0.7068 3.6818 -3.1527 H 0 0 0 0 0 0 -0.1665 3.7734 -1.6289 H 0 0 0 0 0 0 -4.4673 3.3494 -4.9585 H 0 0 0 0 0 0 -2.4844 -2.6321 -5.3241 H 0 0 0 0 0 0 -2.8727 -1.3357 -4.2246 H 0 0 0 0 0 0 0.6576 -1.5018 -5.8559 H 0 0 0 0 0 0 -1.5318 0.3449 -7.9881 H 0 0 0 0 0 0 -0.8174 1.6230 -9.9776 H 0 0 0 0 0 0 -1.9134 3.7870 -10.5263 H 0 0 0 0 0 0 -3.6908 4.6754 -9.1017 H 0 0 0 0 0 0 -4.7022 5.4962 -7.2171 H 0 0 0 0 0 0 -5.8371 4.5208 -8.1627 H 0 0 0 0 0 0 -7.1044 4.0026 -6.0554 H 0 0 0 0 0 0 -6.0031 5.0094 -5.1460 H 0 0 0 0 0 0 -6.7174 7.0178 -6.4809 H 0 0 0 0 0 0 -7.8337 6.0051 -7.3975 H 0 0 0 0 0 0 -8.0852 6.2587 -5.6730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC01873735 > 4_S_7_3_6_5 > 13_R_15_9_20_14 > -3.06061 > 9.64929e-05 > 1 > 4_S_7_3_6_5 > 13_R_15_9_20_14 > 4_S_7_3_6_5 > 13_R_15_9_20_14 > ZINC01873735-61 $$$$ ZINC01873736 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.7145 3.3920 -1.5874 C 0 0 0 0 0 0 -2.8841 3.2474 -0.3067 C 0 0 0 0 0 0 -1.7523 2.2161 -0.4547 C 0 0 0 0 0 0 -0.8314 2.1085 0.7783 C 0 0 1 0 0 0 -0.4788 3.1085 1.0306 H 0 0 0 0 0 0 -1.5583 1.5549 2.0199 C 0 0 0 0 0 0 0.3417 1.3003 0.4536 N 0 0 0 0 0 0 1.6287 1.7029 0.1335 C 0 0 0 0 0 0 2.3922 0.5763 -0.1083 C 0 0 0 0 0 0 1.4221 -0.4572 0.0681 C 0 0 0 0 0 0 0.2158 -0.0375 0.3742 N 0 0 0 0 0 0 1.5981 -1.8034 -0.0270 O 0 0 0 0 0 0 3.8461 0.2973 -0.4729 C 0 0 1 0 0 0 3.8635 -0.0467 -1.5073 H 0 0 0 0 0 0 4.9593 1.7285 -0.4417 S 0 0 0 0 0 0 3.9568 2.8959 -1.3701 C 0 0 0 0 0 0 2.9189 3.5607 -0.5004 C 0 0 0 0 0 0 1.9563 3.0450 0.1356 N 0 0 0 0 0 0 3.0994 4.9143 -0.3962 O 0 0 0 0 0 0 4.4558 -0.8117 0.3864 C 0 0 0 0 0 0 5.0417 -1.9275 -0.2518 C 0 0 0 0 0 0 5.5802 -2.9841 0.5047 C 0 0 0 0 0 0 5.5415 -2.9300 1.9089 C 0 0 0 0 0 0 4.9667 -1.8202 2.5553 C 0 0 0 0 0 0 4.4172 -0.7538 1.8036 C 0 0 0 0 0 0 3.8515 0.3503 2.3995 O 0 0 0 0 0 0 3.2097 0.1674 3.6516 C 0 0 0 0 0 0 2.3093 1.3827 3.8962 C 0 0 0 0 0 0 1.5276 1.2905 5.2114 C 0 0 0 0 0 0 -3.0979 3.7207 -2.4244 H 0 0 0 0 0 0 -4.1782 2.4447 -1.8649 H 0 0 0 0 0 0 -4.5113 4.1243 -1.4545 H 0 0 0 0 0 0 -3.5459 2.9599 0.5105 H 0 0 0 0 0 0 -2.4645 4.2178 -0.0391 H 0 0 0 0 0 0 -1.1446 2.4879 -1.3190 H 0 0 0 0 0 0 -2.1709 1.2343 -0.6820 H 0 0 0 0 0 0 -0.8640 1.4224 2.8496 H 0 0 0 0 0 0 -2.3450 2.2271 2.3593 H 0 0 0 0 0 0 -2.0129 0.5850 1.8149 H 0 0 0 0 0 0 2.4688 -2.0593 0.2381 H 0 0 0 0 0 0 4.6216 3.6495 -1.7939 H 0 0 0 0 0 0 3.4732 2.3960 -2.2096 H 0 0 0 0 0 0 2.4385 5.1805 0.2237 H 0 0 0 0 0 0 5.0817 -1.9797 -1.3304 H 0 0 0 0 0 0 6.0281 -3.8335 0.0084 H 0 0 0 0 0 0 5.9609 -3.7365 2.4929 H 0 0 0 0 0 0 4.9664 -1.7969 3.6344 H 0 0 0 0 0 0 2.6080 -0.7435 3.6452 H 0 0 0 0 0 0 3.9512 0.0832 4.4469 H 0 0 0 0 0 0 2.9155 2.2891 3.8910 H 0 0 0 0 0 0 1.6079 1.4795 3.0677 H 0 0 0 0 0 0 0.8802 0.4130 5.2220 H 0 0 0 0 0 0 2.2001 1.2237 6.0670 H 0 0 0 0 0 0 0.8970 2.1689 5.3503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC01873736 > 4_R_7_3_6_5 > 13_S_15_9_20_14 > 0.791691 > 5.34197e-05 > 1 > 4_R_7_3_6_5 > 13_S_15_9_20_14 > 4_R_7_3_6_5 > 13_S_15_9_20_14 > ZINC01873736-62 $$$$ ZINC01878812 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.9089 5.3447 0.5922 C 0 0 0 0 0 0 -0.6330 4.6787 -0.7421 C 0 0 0 0 0 0 0.1223 3.5827 -0.9772 C 0 0 0 0 0 0 0.8387 2.7982 0.1437 C 0 0 1 0 0 0 0.2229 2.8526 1.0409 H 0 0 0 0 0 0 1.0196 1.3154 -0.1398 C 0 0 0 0 0 0 2.0947 0.7436 -0.4852 N 0 0 0 0 0 0 3.2787 1.4912 -0.5345 C 0 0 0 0 0 0 4.2766 0.9974 -1.0580 O 0 0 0 0 0 0 3.3298 2.7307 0.0475 N 0 0 0 0 0 0 2.2218 3.3624 0.5172 C 0 0 0 0 0 0 2.2743 4.3652 1.2380 O 0 0 0 0 0 0 4.5888 3.3929 0.1612 C 0 0 0 0 0 0 5.2657 3.4420 1.3996 C 0 0 0 0 0 0 6.5028 4.1065 1.5072 C 0 0 0 0 0 0 7.0835 4.7316 0.3755 C 0 0 0 0 0 0 6.4027 4.6752 -0.8565 C 0 0 0 0 0 0 5.1660 4.0130 -0.9683 C 0 0 0 0 0 0 8.2861 5.4032 0.3915 O 0 0 0 0 0 0 8.9971 5.4732 1.6185 C 0 0 0 0 0 0 -0.1326 0.5719 -0.0401 O 0 0 0 0 0 0 0.2755 3.1123 -2.2863 N 0 0 0 0 0 0 0.5301 3.8639 -3.3793 C 0 0 0 0 0 0 -0.1221 3.5231 -4.5794 C 0 0 0 0 0 0 0.0997 4.2662 -5.7526 C 0 0 0 0 0 0 0.9975 5.3594 -5.7434 C 0 0 0 0 0 0 1.6693 5.6795 -4.5475 C 0 0 0 0 0 0 1.4565 4.9393 -3.3585 C 0 0 0 0 0 0 2.1484 5.1854 -2.1897 O 0 0 0 0 0 0 2.8283 6.4233 -2.0500 C 0 0 0 0 0 0 1.2766 6.1422 -6.8421 O 0 0 0 0 0 0 0.6138 5.8476 -8.0631 C 0 0 0 0 0 0 -1.9713 5.2822 0.8267 H 0 0 0 0 0 0 -0.3512 4.9146 1.4212 H 0 0 0 0 0 0 -0.6368 6.3985 0.5324 H 0 0 0 0 0 0 -1.1136 5.1649 -1.5796 H 0 0 0 0 0 0 4.8336 2.9782 2.2740 H 0 0 0 0 0 0 6.9841 4.1242 2.4723 H 0 0 0 0 0 0 6.8372 5.1452 -1.7261 H 0 0 0 0 0 0 4.6623 3.9805 -1.9235 H 0 0 0 0 0 0 9.2667 4.4800 1.9800 H 0 0 0 0 0 0 9.9215 6.0305 1.4671 H 0 0 0 0 0 0 8.4203 5.9935 2.3842 H 0 0 0 0 0 0 0.1393 -0.3131 -0.2316 H 0 0 0 0 0 0 0.5534 2.1493 -2.4087 H 0 0 0 0 0 0 -0.8178 2.6973 -4.6015 H 0 0 0 0 0 0 -0.4332 3.9773 -6.6452 H 0 0 0 0 0 0 2.3679 6.5007 -4.5747 H 0 0 0 0 0 0 3.7019 6.4727 -2.7007 H 0 0 0 0 0 0 2.1710 7.2688 -2.2575 H 0 0 0 0 0 0 3.1786 6.5215 -1.0222 H 0 0 0 0 0 0 0.9359 6.5554 -8.8268 H 0 0 0 0 0 0 0.8592 4.8458 -8.4184 H 0 0 0 0 0 0 -0.4683 5.9416 -7.9625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01878812 > 4_S_11_6_3_5 > 33.7974 > 0.000107468 > 1 > 4_S_11_6_3_5 > 4_S_11_6_3_5 > ZINC01878812-63 $$$$ ZINC01894033 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 9.8780 1.5203 -0.5900 C 0 0 0 0 0 0 9.9237 -0.0214 -0.5140 C 0 0 0 0 0 0 10.6153 -0.4044 0.8094 C 0 0 0 0 0 0 10.7707 -0.5234 -1.7001 C 0 0 0 0 0 0 8.5273 -0.6669 -0.5703 C 0 0 0 0 0 0 7.3440 0.1001 -0.6833 C 0 0 0 0 0 0 6.0779 -0.5184 -0.7249 C 0 0 0 0 0 0 5.9911 -1.9283 -0.6847 C 0 0 0 0 0 0 7.1545 -2.7254 -0.5710 C 0 0 0 0 0 0 8.4080 -2.0743 -0.5108 C 0 0 0 0 0 0 7.0981 -4.2633 -0.5184 C 0 0 0 0 0 0 7.7219 -4.7567 0.8022 C 0 0 0 0 0 0 5.6587 -4.8183 -0.5917 C 0 0 0 0 0 0 7.8856 -4.8477 -1.7078 C 0 0 0 0 0 0 4.8419 0.3270 -0.8494 C 0 0 0 0 0 0 4.8671 1.3743 -1.4933 O 0 0 0 0 0 0 3.7975 -0.1256 -0.1360 N 0 0 0 0 0 0 2.4668 0.3678 -0.0368 C 0 0 0 0 0 0 1.9262 1.3684 -0.8753 C 0 0 0 0 0 0 0.5862 1.7725 -0.7150 C 0 0 0 0 0 0 -0.2496 1.1965 0.2713 C 0 0 0 0 0 0 0.2980 0.1907 1.1104 C 0 0 0 0 0 0 1.6392 -0.2107 0.9471 C 0 0 0 0 0 0 -0.4143 -0.4273 2.0852 F 0 0 0 0 0 0 -1.6794 1.6713 0.3834 C 0 0 0 0 0 0 -2.4432 1.1815 1.2426 O 0 0 0 0 0 0 9.3134 1.9480 0.2395 H 0 0 0 0 0 0 10.8791 1.9504 -0.5481 H 0 0 0 0 0 0 9.4234 1.8641 -1.5201 H 0 0 0 0 0 0 10.7577 -1.4806 0.9036 H 0 0 0 0 0 0 11.5993 0.0575 0.8937 H 0 0 0 0 0 0 10.0249 -0.0783 1.6666 H 0 0 0 0 0 0 10.2918 -0.2831 -2.6502 H 0 0 0 0 0 0 11.7602 -0.0656 -1.7062 H 0 0 0 0 0 0 10.9172 -1.6029 -1.6744 H 0 0 0 0 0 0 7.3739 1.1780 -0.7375 H 0 0 0 0 0 0 5.0164 -2.3843 -0.7578 H 0 0 0 0 0 0 9.3028 -2.6701 -0.4259 H 0 0 0 0 0 0 7.1962 -4.3405 1.6625 H 0 0 0 0 0 0 7.6761 -5.8430 0.8839 H 0 0 0 0 0 0 8.7701 -4.4734 0.8943 H 0 0 0 0 0 0 5.1639 -4.5353 -1.5217 H 0 0 0 0 0 0 5.6515 -5.9079 -0.5494 H 0 0 0 0 0 0 5.0470 -4.4655 0.2395 H 0 0 0 0 0 0 8.9380 -4.5658 -1.6838 H 0 0 0 0 0 0 7.8462 -5.9373 -1.7163 H 0 0 0 0 0 0 7.4773 -4.4969 -2.6565 H 0 0 0 0 0 0 4.0055 -0.9365 0.4216 H 0 0 0 0 0 0 2.5073 1.8393 -1.6533 H 0 0 0 0 0 0 0.1801 2.5379 -1.3612 H 0 0 0 0 0 0 2.0168 -0.9795 1.6027 H 0 0 0 0 0 0 -2.0689 2.5611 -0.4084 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC01894033 > 17.7392 > 7.92648e-05 > 1 > ZINC01894033-64 $$$$ ZINC01894034 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 0.7081 3.9952 1.1023 C 0 0 0 0 0 0 1.3155 3.5069 -0.2280 C 0 0 0 0 0 0 2.7549 4.0609 -0.3136 C 0 0 0 0 0 0 0.5177 4.1007 -1.4059 C 0 0 0 0 0 0 1.2555 1.9684 -0.2884 C 0 0 0 0 0 0 2.4125 1.1720 -0.4128 C 0 0 0 0 0 0 2.3342 -0.2376 -0.4579 C 0 0 0 0 0 0 1.0580 -0.8672 -0.4235 C 0 0 0 0 0 0 -0.1320 -0.0914 -0.2903 C 0 0 0 0 0 0 0.0051 1.3183 -0.2211 C 0 0 0 0 0 0 -1.5441 -0.7410 -0.2265 C 0 0 0 0 0 0 -2.6845 0.2944 -0.0669 C 0 0 0 0 0 0 -1.8491 -1.5113 -1.5301 C 0 0 0 0 0 0 -1.6559 -1.6852 0.9909 C 0 0 0 0 0 0 0.9862 -2.2307 -0.5206 O 0 0 0 0 0 0 3.6109 -1.0352 -0.5755 C 0 0 0 0 0 0 3.6249 -2.0971 -1.2006 O 0 0 0 0 0 0 4.6430 -0.5424 0.1309 N 0 0 0 0 0 0 5.9941 -0.9808 0.2075 C 0 0 0 0 0 0 6.5750 -1.9155 -0.6788 C 0 0 0 0 0 0 7.9334 -2.2624 -0.5441 C 0 0 0 0 0 0 8.7484 -1.6920 0.4626 C 0 0 0 0 0 0 8.1601 -0.7529 1.3503 C 0 0 0 0 0 0 6.8003 -0.4086 1.2125 C 0 0 0 0 0 0 8.8498 -0.1461 2.3479 F 0 0 0 0 0 0 10.2003 -2.1007 0.5432 C 0 0 0 0 0 0 10.9473 -1.6124 1.4177 O 0 0 0 0 0 0 1.2417 3.5729 1.9547 H 0 0 0 0 0 0 0.7589 5.0809 1.1893 H 0 0 0 0 0 0 -0.3403 3.7163 1.2055 H 0 0 0 0 0 0 3.2401 3.7823 -1.2500 H 0 0 0 0 0 0 2.7633 5.1504 -0.2667 H 0 0 0 0 0 0 3.3751 3.7050 0.5100 H 0 0 0 0 0 0 -0.5359 3.8241 -1.3731 H 0 0 0 0 0 0 0.5614 5.1902 -1.4087 H 0 0 0 0 0 0 0.9145 3.7542 -2.3610 H 0 0 0 0 0 0 3.3838 1.6343 -0.4883 H 0 0 0 0 0 0 -0.8623 1.9468 -0.1237 H 0 0 0 0 0 0 -2.7227 0.9879 -0.9078 H 0 0 0 0 0 0 -3.6590 -0.1928 -0.0205 H 0 0 0 0 0 0 -2.5802 0.8727 0.8520 H 0 0 0 0 0 0 -1.1764 -2.3517 -1.6907 H 0 0 0 0 0 0 -2.8587 -1.9221 -1.5245 H 0 0 0 0 0 0 -1.7631 -0.8590 -2.3994 H 0 0 0 0 0 0 -1.4325 -1.1567 1.9180 H 0 0 0 0 0 0 -2.6588 -2.1022 1.0826 H 0 0 0 0 0 0 -0.9756 -2.5327 0.9319 H 0 0 0 0 0 0 1.8220 -2.5973 -0.8001 H 0 0 0 0 0 0 4.4125 0.2565 0.6976 H 0 0 0 0 0 0 6.0119 -2.3758 -1.4762 H 0 0 0 0 0 0 8.3710 -2.9769 -1.2271 H 0 0 0 0 0 0 6.3921 0.3113 1.9044 H 0 0 0 0 0 0 10.6249 -2.9337 -0.2913 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC01894034 > 35.7195 > 5.80268e-05 > 1 > ZINC01894034-65 $$$$ ZINC01899406 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.9170 5.3322 0.5727 C 0 0 0 0 0 0 -0.6335 4.6580 -0.7559 C 0 0 0 0 0 0 0.1501 3.5805 -0.9843 C 0 0 0 0 0 0 0.8971 2.8298 0.1399 C 0 0 1 0 0 0 0.2874 2.8789 1.0416 H 0 0 0 0 0 0 1.1146 1.3490 -0.1268 C 0 0 0 0 0 0 2.2010 0.8017 -0.4758 N 0 0 0 0 0 0 3.3644 1.5799 -0.5443 C 0 0 0 0 0 0 4.3679 1.1076 -1.0771 O 0 0 0 0 0 0 3.3886 2.8251 0.0271 N 0 0 0 0 0 0 2.2678 3.4347 0.4958 C 0 0 0 0 0 0 2.2972 4.4495 1.2009 O 0 0 0 0 0 0 4.6337 3.5147 0.1348 C 0 0 0 0 0 0 5.3079 3.5893 1.3747 C 0 0 0 0 0 0 6.5322 4.2776 1.4744 C 0 0 0 0 0 0 7.0942 4.8937 0.3375 C 0 0 0 0 0 0 6.4237 4.8216 -0.9005 C 0 0 0 0 0 0 5.1992 4.1348 -1.0022 C 0 0 0 0 0 0 8.4101 5.6353 0.4476 C 0 0 0 0 0 0 -0.0164 0.5764 -0.0068 O 0 0 0 0 0 0 0.3056 3.0988 -2.2891 N 0 0 0 0 0 0 0.5296 3.8459 -3.3918 C 0 0 0 0 0 0 -0.1317 3.4827 -4.5801 C 0 0 0 0 0 0 0.0592 4.2213 -5.7617 C 0 0 0 0 0 0 0.9348 5.3324 -5.7727 C 0 0 0 0 0 0 1.6160 5.6751 -4.5884 C 0 0 0 0 0 0 1.4341 4.9398 -3.3914 C 0 0 0 0 0 0 2.1358 5.2083 -2.2337 O 0 0 0 0 0 0 2.7870 6.4630 -2.1089 C 0 0 0 0 0 0 1.1833 6.1122 -6.8809 O 0 0 0 0 0 0 0.5085 5.7961 -8.0900 C 0 0 0 0 0 0 -0.6759 6.3926 0.4978 H 0 0 0 0 0 0 -1.9750 5.2421 0.8175 H 0 0 0 0 0 0 -0.3399 4.9286 1.4018 H 0 0 0 0 0 0 -1.1343 5.1205 -1.5950 H 0 0 0 0 0 0 4.8840 3.1270 2.2540 H 0 0 0 0 0 0 7.0351 4.3316 2.4289 H 0 0 0 0 0 0 6.8449 5.2898 -1.7780 H 0 0 0 0 0 0 4.6942 4.0814 -1.9560 H 0 0 0 0 0 0 8.2325 6.6792 0.7065 H 0 0 0 0 0 0 9.0429 5.1924 1.2172 H 0 0 0 0 0 0 8.9562 5.6022 -0.4956 H 0 0 0 0 0 0 0.2777 -0.3034 -0.1894 H 0 0 0 0 0 0 0.6210 2.1461 -2.4011 H 0 0 0 0 0 0 -0.8107 2.6429 -4.5862 H 0 0 0 0 0 0 -0.4797 3.9148 -6.6447 H 0 0 0 0 0 0 2.2974 6.5100 -4.6306 H 0 0 0 0 0 0 3.6514 6.5296 -2.7702 H 0 0 0 0 0 0 2.1070 7.2911 -2.3134 H 0 0 0 0 0 0 3.1467 6.5755 -1.0858 H 0 0 0 0 0 0 0.8053 6.5048 -8.8631 H 0 0 0 0 0 0 0.7683 4.7969 -8.4421 H 0 0 0 0 0 0 -0.5737 5.8696 -7.9739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01899406 > 4_S_11_6_3_5 > 33.7808 > 0.000113951 > 1 > 4_S_11_6_3_5 > 4_S_11_6_3_5 > ZINC01899406-66 $$$$ ZINC01899802 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.0442 -1.4277 4.3111 C 0 0 0 0 0 0 6.1908 0.0954 4.2211 C 0 0 0 0 0 0 7.5369 0.5315 3.6334 C 0 0 0 0 0 0 7.5351 1.9483 3.5552 O 0 0 0 0 0 0 8.4729 2.5417 2.7417 C 0 0 0 0 0 0 9.7641 1.9927 2.5545 C 0 0 0 0 0 0 10.6993 2.6318 1.7198 C 0 0 0 0 0 0 10.3577 3.8297 1.0683 C 0 0 0 0 0 0 9.0789 4.3863 1.2513 C 0 0 0 0 0 0 8.1295 3.7495 2.0812 C 0 0 0 0 0 0 6.7358 4.3646 2.2202 C 0 0 1 0 0 0 6.6738 5.1913 1.5121 H 0 0 0 0 0 0 5.6311 3.3750 1.8663 C 0 0 0 0 0 0 5.6664 2.5542 0.6977 C 0 0 0 0 0 0 4.6293 1.7632 0.5458 N 0 0 0 0 0 0 3.8687 2.0021 1.6305 N 0 0 0 0 0 0 4.4291 2.9873 2.4284 C 0 0 0 0 0 0 3.7930 3.3865 3.5879 N 0 0 0 0 0 0 3.9617 4.4967 4.1675 C 0 0 0 0 0 0 4.8815 5.6359 3.8049 C 0 0 0 0 0 0 6.6090 5.1428 3.8532 S 0 0 0 0 0 0 3.2425 4.7357 5.3083 O 0 0 0 0 0 0 2.6126 1.2745 1.7950 C 0 0 0 0 0 0 1.5624 1.7462 0.7698 C 0 0 0 0 0 0 0.2311 0.9948 0.9422 C 0 0 0 0 0 0 0.4354 -0.5270 0.8605 C 0 0 0 0 0 0 1.4833 -1.0053 1.8789 C 0 0 0 0 0 0 2.8133 -0.2538 1.7003 C 0 0 0 0 0 0 6.6372 2.4826 -0.2535 O 0 0 0 0 0 0 5.0753 -1.7000 4.7301 H 0 0 0 0 0 0 6.1194 -1.8875 3.3250 H 0 0 0 0 0 0 6.8168 -1.8623 4.9458 H 0 0 0 0 0 0 6.0678 0.5367 5.2106 H 0 0 0 0 0 0 5.3867 0.4975 3.6056 H 0 0 0 0 0 0 7.6681 0.0937 2.6419 H 0 0 0 0 0 0 8.3527 0.1882 4.2706 H 0 0 0 0 0 0 10.0587 1.0839 3.0568 H 0 0 0 0 0 0 11.6833 2.2056 1.5871 H 0 0 0 0 0 0 11.0788 4.3242 0.4326 H 0 0 0 0 0 0 8.8305 5.3094 0.7474 H 0 0 0 0 0 0 4.7457 6.4587 4.5077 H 0 0 0 0 0 0 4.6250 6.0207 2.8176 H 0 0 0 0 0 0 2.7776 3.9264 5.4526 H 0 0 0 0 0 0 2.2302 1.4911 2.7925 H 0 0 0 0 0 0 1.9416 1.5895 -0.2414 H 0 0 0 0 0 0 1.3995 2.8194 0.8727 H 0 0 0 0 0 0 -0.4774 1.3161 0.1779 H 0 0 0 0 0 0 -0.2137 1.2539 1.9038 H 0 0 0 0 0 0 -0.5117 -1.0407 1.0301 H 0 0 0 0 0 0 0.7562 -0.7980 -0.1466 H 0 0 0 0 0 0 1.1088 -0.8524 2.8919 H 0 0 0 0 0 0 1.6466 -2.0779 1.7687 H 0 0 0 0 0 0 3.5296 -0.5831 2.4529 H 0 0 0 0 0 0 3.2456 -0.5142 0.7329 H 0 0 0 0 0 0 7.4928 2.6567 0.1094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC01899802 > 11_S_21_13_10_12 > 8.11258 > 8.79913e-05 > 1 > 11_S_21_13_10_12 > 11_S_21_13_10_12 > ZINC01899802-67 $$$$ ZINC01899803 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.1265 5.6346 -0.1137 C 0 0 0 0 0 0 -0.6514 5.2168 -0.1260 C 0 0 0 0 0 0 -0.4694 3.6949 -0.0965 C 0 0 0 0 0 0 0.9227 3.4062 -0.0706 O 0 0 0 0 0 0 1.3205 2.0868 0.0434 C 0 0 0 0 0 0 0.4150 0.9959 -0.0093 C 0 0 0 0 0 0 0.8790 -0.3293 0.0812 C 0 0 0 0 0 0 2.2534 -0.5862 0.2179 C 0 0 0 0 0 0 3.1618 0.4854 0.2717 C 0 0 0 0 0 0 2.7059 1.8218 0.1994 C 0 0 0 0 0 0 3.7018 2.9791 0.2461 C 0 0 2 0 0 0 3.1789 3.8358 0.6712 H 0 0 0 0 0 0 4.1649 3.3378 -1.1508 C 0 0 0 0 0 0 3.5523 4.3100 -1.9917 C 0 0 0 0 0 0 4.1102 4.4329 -3.1787 N 0 0 0 0 0 0 5.0880 3.5014 -3.1892 N 0 0 0 0 0 0 5.1418 2.8356 -1.9780 C 0 0 0 0 0 0 6.0308 1.8183 -1.7091 N 0 0 0 0 0 0 6.6597 1.8107 -0.6119 C 0 0 0 0 0 0 6.5666 2.8249 0.5111 C 0 0 0 0 0 0 5.0376 2.6915 1.4711 S 0 0 0 0 0 0 7.5203 0.7776 -0.3525 O 0 0 0 0 0 0 5.9141 3.3310 -4.3793 C 0 0 0 0 0 0 6.7533 4.5933 -4.6635 C 0 0 0 0 0 0 7.6300 4.4141 -5.9148 C 0 0 0 0 0 0 6.7811 4.0308 -7.1383 C 0 0 0 0 0 0 5.9385 2.7746 -6.8623 C 0 0 0 0 0 0 5.0632 2.9567 -5.6105 C 0 0 0 0 0 0 2.4631 5.0785 -1.7244 O 0 0 0 0 0 0 -2.2223 6.7205 -0.1362 H 0 0 0 0 0 0 -2.6564 5.2376 -0.9802 H 0 0 0 0 0 0 -2.6320 5.2755 0.7833 H 0 0 0 0 0 0 -0.1435 5.6603 0.7314 H 0 0 0 0 0 0 -0.1718 5.6271 -1.0155 H 0 0 0 0 0 0 -0.9314 3.2520 -0.9804 H 0 0 0 0 0 0 -0.9567 3.2833 0.7893 H 0 0 0 0 0 0 -0.6469 1.1447 -0.1283 H 0 0 0 0 0 0 0.1786 -1.1507 0.0373 H 0 0 0 0 0 0 2.6120 -1.6037 0.2792 H 0 0 0 0 0 0 4.2158 0.2726 0.3683 H 0 0 0 0 0 0 7.4083 2.6962 1.1924 H 0 0 0 0 0 0 6.6555 3.8339 0.1068 H 0 0 0 0 0 0 7.4403 0.2216 -1.1118 H 0 0 0 0 0 0 6.6018 2.5070 -4.1878 H 0 0 0 0 0 0 6.0929 5.4508 -4.8028 H 0 0 0 0 0 0 7.3784 4.8258 -3.8010 H 0 0 0 0 0 0 8.3781 3.6420 -5.7308 H 0 0 0 0 0 0 8.1792 5.3343 -6.1172 H 0 0 0 0 0 0 7.4252 3.8658 -8.0029 H 0 0 0 0 0 0 6.1226 4.8608 -7.3993 H 0 0 0 0 0 0 6.5948 1.9138 -6.7285 H 0 0 0 0 0 0 5.3093 2.5520 -7.7248 H 0 0 0 0 0 0 4.5034 2.0426 -5.4102 H 0 0 0 0 0 0 4.3211 3.7344 -5.7983 H 0 0 0 0 0 0 1.8628 4.6274 -1.1436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC01899803 > 11_R_21_13_10_12 > 4.35403 > 8.96175e-05 > 1 > 11_R_21_13_10_12 > 11_R_21_13_10_12 > ZINC01899803-68 $$$$ ZINC01903383 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.2643 5.5013 0.3238 C 0 0 0 0 0 0 -0.1892 3.9898 0.2572 C 0 0 0 0 0 0 1.0595 3.3563 0.1083 C 0 0 0 0 0 0 1.1310 1.9538 0.0012 C 0 0 0 0 0 0 -0.0527 1.1886 0.0355 C 0 0 0 0 0 0 -1.3130 1.8089 0.1852 C 0 0 0 0 0 0 -1.3655 3.2143 0.3108 C 0 0 0 0 0 0 -2.5564 1.0063 0.1536 C 0 0 0 0 0 0 -2.8711 0.1049 1.2067 C 0 0 0 0 0 0 -2.0220 -0.0524 2.3316 C 0 0 0 0 0 0 -2.3518 -0.9531 3.3613 C 0 0 0 0 0 0 -3.5369 -1.7029 3.2809 C 0 0 0 0 0 0 -4.3874 -1.5401 2.1726 C 0 0 0 0 0 0 -4.0764 -0.6417 1.1328 C 0 0 0 0 0 0 -4.9396 -0.5235 0.1097 N 0 0 0 0 0 0 -4.6565 0.3393 -0.8813 C 0 0 0 0 0 0 -3.4866 1.1304 -0.9183 C 0 0 0 0 0 0 -3.2784 2.0382 -2.0713 C 0 0 0 0 0 0 -2.1220 2.2344 -2.7329 C 0 0 0 0 0 0 -1.8819 3.2351 -3.8504 C 0 0 2 0 0 0 -1.4515 2.7066 -4.7019 H 0 0 0 0 0 0 -0.9118 4.3325 -3.3729 C 0 0 0 0 0 0 -0.3972 5.2767 -4.4781 C 0 0 2 0 0 0 0.0291 4.6850 -5.2900 H 0 0 0 0 0 0 0.7095 6.2252 -3.9533 C 0 0 0 0 0 0 1.2775 7.1788 -5.0107 C 0 0 0 0 0 0 0.5075 7.5453 -5.9290 O 0 0 0 0 0 0 -1.4832 6.0144 -5.0153 O 0 0 0 0 0 0 -3.0829 3.8541 -4.2637 O 0 0 0 0 0 0 -5.6932 0.3967 -1.9893 C 0 0 0 0 0 0 2.4732 1.2774 -0.1820 C 0 0 0 0 0 0 0.3614 5.9468 -0.4511 H 0 0 0 0 0 0 -1.2842 5.8545 0.1686 H 0 0 0 0 0 0 0.0811 5.8575 1.2941 H 0 0 0 0 0 0 1.9606 3.9514 0.0564 H 0 0 0 0 0 0 -0.0064 0.1149 -0.0740 H 0 0 0 0 0 0 -2.3281 3.6968 0.4010 H 0 0 0 0 0 0 -1.1119 0.5217 2.4224 H 0 0 0 0 0 0 -1.6951 -1.0637 4.2137 H 0 0 0 0 0 0 -3.7973 -2.3954 4.0683 H 0 0 0 0 0 0 -5.3039 -2.1042 2.1047 H 0 0 0 0 0 0 -4.1345 2.6247 -2.3726 H 0 0 0 0 0 0 -1.2521 1.6564 -2.4610 H 0 0 0 0 0 0 -1.3723 4.9138 -2.5726 H 0 0 0 0 0 0 -0.0456 3.8482 -2.9191 H 0 0 0 0 0 0 0.3284 6.8344 -3.1345 H 0 0 0 0 0 0 1.5375 5.6426 -3.5495 H 0 0 0 0 0 0 -1.0375 6.7094 -5.5254 H 0 0 0 0 0 0 -2.8090 4.7008 -4.6286 H 0 0 0 0 0 0 -6.1775 1.3729 -2.0022 H 0 0 0 0 0 0 -5.2241 0.2304 -2.9592 H 0 0 0 0 0 0 -6.4649 -0.3618 -1.8559 H 0 0 0 0 0 0 2.7593 1.2947 -1.2340 H 0 0 0 0 0 0 3.2452 1.7909 0.3918 H 0 0 0 0 0 0 2.4395 0.2394 0.1492 H 0 0 0 0 0 0 2.4669 7.5312 -4.8701 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 29 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 28 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC01903383 > 20_S_29_19_22_21 > 23_R_28_25_22_24 > -11.9628 > 7.25026e-05 > 1 > 20_S_29_19_22_21 > 23_R_28_25_22_24 > 20_S_29_19_22_21 > 23_R_28_25_22_24 > ZINC01903383-69 $$$$ ZINC01912060 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.5434 1.8721 0.2202 C 0 0 0 0 0 0 2.2184 1.1397 0.2412 C 0 0 0 0 0 0 1.0211 1.8357 0.4999 C 0 0 0 0 0 0 -0.2037 1.1419 0.5242 C 0 0 0 0 0 0 -0.2456 -0.2468 0.2879 C 0 0 0 0 0 0 0.9523 -0.9516 0.0205 C 0 0 0 0 0 0 2.1798 -0.2491 0.0009 C 0 0 0 0 0 0 0.8717 -2.4067 -0.2286 C 0 0 0 0 0 0 1.9298 -3.0811 -0.4826 N 0 0 0 0 0 0 1.9397 -4.5266 -0.7072 C 0 0 1 0 0 0 1.1786 -4.8095 -1.4337 H 0 0 0 0 0 0 3.3150 -4.9458 -1.2745 C 0 0 0 0 0 0 3.6777 -4.3500 -2.6550 C 0 0 0 0 0 0 5.1450 -4.6454 -3.0006 C 0 0 0 0 0 0 2.7516 -4.8519 -3.7755 C 0 0 0 0 0 0 1.6441 -5.3142 0.5929 C 0 0 0 0 0 0 2.4439 -5.2004 1.5470 O 0 0 0 0 0 0 -0.4857 -2.9826 -0.1756 C 0 0 0 0 0 0 -1.5742 -2.2302 0.0903 C 0 0 0 0 0 0 -1.4719 -0.8757 0.3306 O 0 0 0 0 0 0 -2.9245 -2.8117 0.2256 C 0 0 0 0 0 0 -3.1096 -4.1694 0.5702 C 0 0 0 0 0 0 -4.4072 -4.7051 0.6805 C 0 0 0 0 0 0 -5.5440 -3.8921 0.4458 C 0 0 0 0 0 0 -5.3503 -2.5393 0.1025 C 0 0 0 0 0 0 -4.0537 -2.0002 -0.0078 C 0 0 0 0 0 0 -6.8460 -4.3358 0.5315 O 0 0 0 0 0 0 -7.0616 -5.6958 0.8785 C 0 0 0 0 0 0 3.8088 2.1389 -0.8028 H 0 0 0 0 0 0 3.4987 2.7836 0.8165 H 0 0 0 0 0 0 4.3352 1.2419 0.6272 H 0 0 0 0 0 0 1.0361 2.8994 0.6860 H 0 0 0 0 0 0 -1.1209 1.6728 0.7295 H 0 0 0 0 0 0 3.0955 -0.7903 -0.1942 H 0 0 0 0 0 0 4.0767 -4.6620 -0.5459 H 0 0 0 0 0 0 3.3584 -6.0347 -1.3259 H 0 0 0 0 0 0 3.5738 -3.2659 -2.5933 H 0 0 0 0 0 0 5.8118 -4.2478 -2.2348 H 0 0 0 0 0 0 5.3249 -5.7184 -3.0717 H 0 0 0 0 0 0 5.4274 -4.1918 -3.9504 H 0 0 0 0 0 0 1.7213 -4.5389 -3.6078 H 0 0 0 0 0 0 3.0532 -4.4546 -4.7443 H 0 0 0 0 0 0 2.7622 -5.9403 -3.8390 H 0 0 0 0 0 0 -0.5771 -4.0404 -0.3507 H 0 0 0 0 0 0 -2.2616 -4.8132 0.7686 H 0 0 0 0 0 0 -4.4940 -5.7461 0.9499 H 0 0 0 0 0 0 -6.2078 -1.9091 -0.0789 H 0 0 0 0 0 0 -3.9274 -0.9618 -0.2757 H 0 0 0 0 0 0 -8.1327 -5.8950 0.9060 H 0 0 0 0 0 0 -6.6196 -6.3695 0.1431 H 0 0 0 0 0 0 -6.6583 -5.9236 1.8662 H 0 0 0 0 0 0 0.5906 -5.9898 0.6074 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC01912060 > 10_S_9_16_12_11 > 12.7153 > 3.97101e-05 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC01912060-70 $$$$ ZINC01914734 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.2393 4.9023 5.5172 C 0 0 0 0 0 0 -5.0170 4.4994 4.6818 C 0 0 0 0 0 0 -4.7943 2.9798 4.6491 C 0 0 0 0 0 0 -3.6127 2.5904 3.8144 C 0 0 0 0 0 0 -2.3840 2.5376 4.3358 N 0 0 0 0 0 0 -1.6236 2.1664 3.2442 C 0 0 0 0 0 0 -0.2420 1.9163 3.0986 C 0 0 0 0 0 0 0.2444 1.5521 1.8239 C 0 0 0 0 0 0 -0.6570 1.4549 0.7391 C 0 0 0 0 0 0 -1.9845 1.6895 0.8260 N 0 0 0 0 0 0 -2.4214 2.0296 2.0753 C 0 0 0 0 0 0 -3.7143 2.3264 2.4867 N 0 0 0 0 0 0 -4.9026 2.3385 1.6452 C 0 0 0 0 0 0 -5.7477 1.0936 1.8441 C 0 0 0 0 0 0 -5.2244 -0.1770 1.5305 C 0 0 0 0 0 0 -6.0169 -1.3294 1.7001 C 0 0 0 0 0 0 -7.3407 -1.2379 2.1849 C 0 0 0 0 0 0 -7.8524 0.0401 2.4960 C 0 0 0 0 0 0 -7.0712 1.1977 2.3182 C 0 0 0 0 0 0 -8.1425 -2.4598 2.4143 C 0 0 0 0 0 0 -7.5811 -3.4143 3.2968 C 0 0 0 0 0 0 -8.2615 -4.5945 3.6448 C 0 0 0 0 0 0 -9.5358 -4.8416 3.1132 C 0 0 0 0 0 0 -10.1103 -3.9101 2.2308 C 0 0 0 0 0 0 -9.4345 -2.7233 1.8565 C 0 0 0 0 0 0 -10.1342 -1.8108 0.8708 C 0 0 0 0 0 0 -9.4794 -1.0116 0.1679 O 0 0 0 0 0 0 -0.1586 1.0551 -0.6325 C 0 0 0 0 0 0 0.6846 2.0319 4.2910 C 0 0 0 0 0 0 -7.1526 4.4591 5.1181 H 0 0 0 0 0 0 -6.1345 4.5770 6.5527 H 0 0 0 0 0 0 -6.3699 5.9847 5.5201 H 0 0 0 0 0 0 -4.1249 4.9839 5.0809 H 0 0 0 0 0 0 -5.1386 4.8714 3.6641 H 0 0 0 0 0 0 -5.6852 2.4669 4.2926 H 0 0 0 0 0 0 -4.6298 2.6108 5.6621 H 0 0 0 0 0 0 1.2944 1.3438 1.6769 H 0 0 0 0 0 0 -5.4812 3.2384 1.8529 H 0 0 0 0 0 0 -4.6022 2.3968 0.5980 H 0 0 0 0 0 0 -4.2193 -0.2700 1.1462 H 0 0 0 0 0 0 -5.6133 -2.2976 1.4460 H 0 0 0 0 0 0 -8.8728 0.1263 2.8405 H 0 0 0 0 0 0 -7.5061 2.1609 2.5366 H 0 0 0 0 0 0 -6.6103 -3.2239 3.7289 H 0 0 0 0 0 0 -7.8096 -5.3009 4.3239 H 0 0 0 0 0 0 -10.0754 -5.7395 3.3736 H 0 0 0 0 0 0 -11.0888 -4.1041 1.8143 H 0 0 0 0 0 0 -0.1515 -0.0309 -0.7248 H 0 0 0 0 0 0 0.8523 1.4250 -0.8024 H 0 0 0 0 0 0 -0.8017 1.4593 -1.4154 H 0 0 0 0 0 0 0.5186 2.9803 4.8030 H 0 0 0 0 0 0 0.4825 1.2266 4.9973 H 0 0 0 0 0 0 1.7315 1.9801 3.9932 H 0 0 0 0 0 0 -11.3789 -1.9064 0.7620 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC01914734 > 16.5812 > 0.000150334 > 1 > ZINC01914734-71 $$$$ ZINC01914734 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -7.7337 4.9235 3.4496 C 0 0 0 0 0 0 -6.3163 4.4286 3.1328 C 0 0 0 0 0 0 -6.1186 2.9453 3.4871 C 0 0 0 0 0 0 -4.7081 2.4695 3.2988 C 0 0 0 0 0 0 -2.8097 1.3382 3.7721 C 0 0 0 0 0 0 -1.8257 0.5161 4.3259 C 0 0 0 0 0 0 -0.6714 0.2904 3.5376 C 0 0 0 0 0 0 -0.5778 0.8703 2.2568 C 0 0 0 0 0 0 -1.5610 1.6404 1.7640 N 0 0 0 0 0 0 -2.6931 1.8845 2.4839 C 0 0 0 0 0 0 -3.9005 2.5167 2.1849 N 0 0 0 0 0 0 -4.2239 2.7482 0.7576 C 0 0 0 0 0 0 -5.0669 1.5406 0.3845 C 0 0 0 0 0 0 -6.4697 1.6285 0.4783 C 0 0 0 0 0 0 -7.1955 0.5000 0.9063 C 0 0 0 0 0 0 -6.5203 -0.7017 1.2058 C 0 0 0 0 0 0 -5.1825 -0.8518 0.7924 C 0 0 0 0 0 0 -4.4529 0.2703 0.3647 C 0 0 0 0 0 0 -7.1526 -1.6947 2.0897 C 0 0 0 0 0 0 -8.2042 -2.4942 1.5911 C 0 0 0 0 0 0 -8.8923 -3.3900 2.4313 C 0 0 0 0 0 0 -8.5438 -3.4858 3.7905 C 0 0 0 0 0 0 -7.4987 -2.6936 4.3025 C 0 0 0 0 0 0 -6.7867 -1.8080 3.4669 C 0 0 0 0 0 0 -5.6609 -1.0098 4.0768 C 0 0 0 0 0 0 -5.8923 -0.1017 4.9144 O 0 0 0 0 0 0 0.6175 0.6307 1.3598 C 0 0 0 0 0 0 -2.0132 -0.1393 5.6806 C 0 0 0 0 0 0 -8.4818 4.3618 2.8887 H 0 0 0 0 0 0 -7.9633 4.8163 4.5104 H 0 0 0 0 0 0 -7.8472 5.9766 3.1908 H 0 0 0 0 0 0 -5.5951 5.0315 3.6857 H 0 0 0 0 0 0 -6.1157 4.5974 2.0775 H 0 0 0 0 0 0 -6.8033 2.3055 2.9383 H 0 0 0 0 0 0 -6.3844 2.7949 4.5346 H 0 0 0 0 0 0 0.1083 -0.3628 3.9015 H 0 0 0 0 0 0 -4.7622 3.6862 0.6409 H 0 0 0 0 0 0 -3.3139 2.7982 0.1579 H 0 0 0 0 0 0 -6.9628 2.5891 0.4655 H 0 0 0 0 0 0 -8.2342 0.6089 1.1819 H 0 0 0 0 0 0 -4.6629 -1.7760 1.0020 H 0 0 0 0 0 0 -3.3822 0.1764 0.2691 H 0 0 0 0 0 0 -8.4908 -2.4079 0.5535 H 0 0 0 0 0 0 -9.6944 -3.9945 2.0349 H 0 0 0 0 0 0 -9.0742 -4.1648 4.4418 H 0 0 0 0 0 0 -7.2233 -2.7622 5.3450 H 0 0 0 0 0 0 0.4963 -0.3083 0.8191 H 0 0 0 0 0 0 1.5372 0.5790 1.9424 H 0 0 0 0 0 0 0.7257 1.4328 0.6286 H 0 0 0 0 0 0 -2.5659 0.5147 6.3556 H 0 0 0 0 0 0 -2.5869 -1.0608 5.5687 H 0 0 0 0 0 0 -1.0582 -0.3815 6.1452 H 0 0 0 0 0 0 -4.4796 -1.2345 3.7370 O 0 5 0 0 0 0 -4.0759 1.6927 4.2170 N 0 3 0 0 0 0 -4.6648 1.0585 4.7954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 11 1 0 0 0 4 54 2 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 5 54 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 54 55 1 0 0 0 M CHG 2 53 -1 54 1 M END > ZINC01914734 > -41.0671 > 0.000107819 > 1 > ZINC01914734-72 $$$$ ZINC02006544 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 0.8797 -0.9014 1.5252 C 0 0 0 0 0 0 0.7772 -0.6912 -0.0002 C 0 0 0 0 0 0 2.0837 -0.1003 -0.5516 C 0 0 0 0 0 0 2.3053 1.3652 -0.1979 C 0 0 0 0 0 0 1.2675 2.1993 0.0984 C 0 0 0 0 0 0 -0.2051 1.7453 0.0408 C 0 0 0 0 0 0 -0.3676 0.2610 -0.3940 C 0 0 0 0 0 0 -0.9595 2.6120 -0.9924 C 0 0 0 0 0 0 -0.8848 1.9671 1.4128 C 0 0 0 0 0 0 1.5162 3.5994 0.4260 C 0 0 0 0 0 0 2.1220 4.4715 -0.4020 C 0 0 0 0 0 0 2.4286 5.9287 -0.0984 C 0 0 2 0 0 0 1.9227 6.5432 -0.8442 H 0 0 0 0 0 0 3.9439 6.2031 -0.1514 C 0 0 0 0 0 0 4.3180 7.7003 -0.1038 C 0 0 2 0 0 0 3.7543 8.2358 -0.8698 H 0 0 0 0 0 0 5.8223 7.9430 -0.3793 C 0 0 0 0 0 0 6.2221 9.4235 -0.3855 C 0 0 0 0 0 0 5.6059 10.1872 0.3940 O 0 0 0 0 0 0 3.9417 8.2428 1.1519 O 0 0 0 0 0 0 1.9570 6.3006 1.1799 O 0 0 0 0 0 0 3.7208 1.7870 -0.1157 C 0 0 0 0 0 0 4.5468 1.6617 -1.2529 C 0 0 0 0 0 0 5.9014 2.0434 -1.1866 C 0 0 0 0 0 0 6.4355 2.5451 0.0152 C 0 0 0 0 0 0 5.6155 2.6693 1.1524 C 0 0 0 0 0 0 4.2615 2.2847 1.0908 C 0 0 0 0 0 0 7.7406 2.8966 0.0785 F 0 0 0 0 0 0 0.5286 -2.0668 -0.6493 C 0 0 0 0 0 0 -0.0838 -1.1729 1.9572 H 0 0 0 0 0 0 1.5839 -1.6977 1.7681 H 0 0 0 0 0 0 1.2395 -0.0112 2.0393 H 0 0 0 0 0 0 2.9171 -0.6801 -0.1515 H 0 0 0 0 0 0 2.1407 -0.1944 -1.6366 H 0 0 0 0 0 0 -1.3230 -0.1340 -0.0461 H 0 0 0 0 0 0 -0.4387 0.2315 -1.4829 H 0 0 0 0 0 0 -1.9964 2.2925 -1.1002 H 0 0 0 0 0 0 -0.9770 3.6647 -0.7067 H 0 0 0 0 0 0 -0.4917 2.5551 -1.9760 H 0 0 0 0 0 0 -0.3636 1.4670 2.2257 H 0 0 0 0 0 0 -0.9276 3.0251 1.6734 H 0 0 0 0 0 0 -1.9131 1.6053 1.4127 H 0 0 0 0 0 0 1.2069 3.9521 1.3987 H 0 0 0 0 0 0 2.4348 4.1299 -1.3778 H 0 0 0 0 0 0 4.4544 5.6633 0.6479 H 0 0 0 0 0 0 4.3356 5.7902 -1.0819 H 0 0 0 0 0 0 6.4323 7.4392 0.3697 H 0 0 0 0 0 0 6.0981 7.5180 -1.3443 H 0 0 0 0 0 0 4.4018 9.0977 1.1622 H 0 0 0 0 0 0 2.5020 7.0517 1.4348 H 0 0 0 0 0 0 4.1424 1.2801 -2.1786 H 0 0 0 0 0 0 6.5363 1.9544 -2.0552 H 0 0 0 0 0 0 6.0276 3.0629 2.0696 H 0 0 0 0 0 0 3.6362 2.3850 1.9661 H 0 0 0 0 0 0 0.4499 -1.9918 -1.7345 H 0 0 0 0 0 0 1.3393 -2.7630 -0.4312 H 0 0 0 0 0 0 -0.3962 -2.5157 -0.2853 H 0 0 0 0 0 0 7.1358 9.7599 -1.1668 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 58 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC02006544 > 12_S_21_11_14_13 > 15_R_20_17_14_16 > 14.0567 > 0.000166368 > 1 > 12_S_21_11_14_13 > 15_R_20_17_14_16 > 12_S_21_11_14_13 > 15_R_20_17_14_16 > ZINC02006544-73 $$$$ ZINC02006551 3D Structure written by MMmdl. 67 68 0 0 1 0 999 V2000 -9.4134 -9.6522 -1.4135 C 0 0 0 0 0 0 -9.0109 -8.3913 -0.6280 C 0 0 0 0 0 0 -7.6441 -7.7508 -1.0123 C 0 0 0 0 0 0 -7.4443 -6.4740 -0.1638 C 0 0 0 0 0 0 -6.8584 -6.7441 1.2297 C 0 0 0 0 0 0 -5.3086 -6.6820 1.2949 C 0 0 0 0 0 0 -4.5423 -7.4010 0.1514 C 0 0 0 0 0 0 -5.0775 -8.2784 -0.7540 C 0 0 0 0 0 0 -6.5186 -8.7803 -0.7084 C 0 0 0 0 0 0 -4.2070 -9.0134 -1.7053 C 0 0 0 0 0 0 -4.3540 -8.8371 -3.0981 C 0 0 0 0 0 0 -3.5354 -9.5554 -3.9921 C 0 0 0 0 0 0 -2.5739 -10.4577 -3.5004 C 0 0 0 0 0 0 -2.4256 -10.6400 -2.1131 C 0 0 0 0 0 0 -3.2442 -9.9250 -1.2170 C 0 0 0 0 0 0 -1.8017 -11.1587 -4.3624 F 0 0 0 0 0 0 -3.1213 -7.0742 0.0505 C 0 0 0 0 0 0 -2.5614 -6.4738 -1.0170 C 0 0 0 0 0 0 -1.0895 -6.1364 -1.1856 C 0 0 2 0 0 0 -1.0051 -5.0598 -1.3386 H 0 0 0 0 0 0 -0.4841 -6.8754 -2.3943 C 0 0 0 0 0 0 0.9269 -6.3897 -2.7900 C 0 0 2 0 0 0 0.9127 -5.3049 -2.9090 H 0 0 0 0 0 0 1.4068 -6.9976 -4.1307 C 0 0 0 0 0 0 2.7837 -6.4956 -4.5820 C 0 0 0 0 0 0 3.6222 -6.2391 -3.6866 O 0 0 0 0 0 0 1.8407 -6.6862 -1.7461 O 0 0 0 0 0 0 -0.3442 -6.4830 -0.0371 O 0 0 0 0 0 0 -4.8804 -7.3085 2.6374 C 0 0 0 0 0 0 -4.9159 -5.1815 1.3210 C 0 0 0 0 0 0 -7.6123 -7.3578 -2.5155 C 0 0 0 0 0 0 -8.7477 -6.4365 -2.9946 C 0 0 0 0 0 0 -8.7052 -10.4672 -1.2676 H 0 0 0 0 0 0 -10.3872 -10.0115 -1.0808 H 0 0 0 0 0 0 -9.4907 -9.4581 -2.4828 H 0 0 0 0 0 0 -9.0063 -8.6440 0.4327 H 0 0 0 0 0 0 -9.8093 -7.6565 -0.7338 H 0 0 0 0 0 0 -8.3963 -5.9539 -0.0538 H 0 0 0 0 0 0 -6.8045 -5.7644 -0.6881 H 0 0 0 0 0 0 -7.2346 -7.6842 1.6309 H 0 0 0 0 0 0 -7.2676 -6.0016 1.9157 H 0 0 0 0 0 0 -6.6621 -9.2715 0.2536 H 0 0 0 0 0 0 -6.6001 -9.6000 -1.4226 H 0 0 0 0 0 0 -5.0816 -8.1470 -3.4913 H 0 0 0 0 0 0 -3.6398 -9.4175 -5.0578 H 0 0 0 0 0 0 -1.6805 -11.3267 -1.7404 H 0 0 0 0 0 0 -3.1229 -10.0659 -0.1529 H 0 0 0 0 0 0 -2.4813 -7.3419 0.8780 H 0 0 0 0 0 0 -3.1937 -6.2001 -1.8487 H 0 0 0 0 0 0 -1.1410 -6.7266 -3.2523 H 0 0 0 0 0 0 -0.4748 -7.9517 -2.2143 H 0 0 0 0 0 0 0.6921 -6.7690 -4.9210 H 0 0 0 0 0 0 1.4574 -8.0837 -4.0597 H 0 0 0 0 0 0 2.7026 -6.5448 -2.1697 H 0 0 0 0 0 0 0.5567 -6.6003 -0.3545 H 0 0 0 0 0 0 -3.8103 -7.1983 2.8154 H 0 0 0 0 0 0 -5.3946 -6.8426 3.4785 H 0 0 0 0 0 0 -5.1049 -8.3754 2.6634 H 0 0 0 0 0 0 -5.1014 -4.6961 0.3631 H 0 0 0 0 0 0 -5.4674 -4.6284 2.0814 H 0 0 0 0 0 0 -3.8590 -5.0375 1.5495 H 0 0 0 0 0 0 -6.6713 -6.8501 -2.7262 H 0 0 0 0 0 0 -7.6034 -8.2536 -3.1370 H 0 0 0 0 0 0 -9.7215 -6.9196 -2.9220 H 0 0 0 0 0 0 -8.7851 -5.5095 -2.4228 H 0 0 0 0 0 0 -8.6012 -6.1662 -4.0404 H 0 0 0 0 0 0 2.9690 -6.3797 -5.8111 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 28 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 27 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 67 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 64 1 0 0 0 32 65 1 0 0 0 32 66 1 0 0 0 M CHG 1 67 -1 M END > ZINC02006551 > 19_S_28_18_21_20 > 22_R_27_24_21_23 > 23.8021 > 7.4338e-05 > 1 > 19_S_28_18_21_20 > 22_R_27_24_21_23 > 19_S_28_18_21_20 > 22_R_27_24_21_23 > ZINC02006551-74 $$$$ ZINC02051952 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.4987 3.9129 0.1835 C 0 0 0 0 0 0 -1.2392 3.0733 0.2188 C 0 0 0 0 0 0 -1.2959 1.7249 0.6153 C 0 0 0 0 0 0 -0.1242 0.9465 0.6397 C 0 0 0 0 0 0 1.1262 1.5019 0.2670 C 0 0 0 0 0 0 1.1789 2.8612 -0.1359 C 0 0 0 0 0 0 -0.0039 3.6339 -0.1565 C 0 0 0 0 0 0 2.4984 3.5072 -0.5595 C 0 0 0 0 0 0 2.4634 3.9422 -2.0330 C 0 0 0 0 0 0 2.8798 4.6729 0.3668 C 0 0 0 0 0 0 2.3036 0.7824 0.2771 O 0 0 0 0 0 0 2.2666 -0.5918 0.6407 C 0 0 0 0 0 0 3.6791 -1.1715 0.5588 C 0 0 0 0 0 0 3.7313 -2.8706 1.1897 S 0 0 0 0 0 0 5.4366 -3.1553 0.8631 C 0 0 0 0 0 0 6.3892 -2.5535 1.5806 N 0 0 0 0 0 0 7.5399 -3.0532 1.0063 C 0 0 0 0 0 0 8.8952 -2.7934 1.3096 C 0 0 0 0 0 0 9.9263 -3.4282 0.5830 C 0 0 0 0 0 0 9.6145 -4.3308 -0.4564 C 0 0 0 0 0 0 8.2682 -4.6087 -0.7692 C 0 0 0 0 0 0 7.2465 -3.9766 -0.0356 C 0 0 0 0 0 0 5.8626 -4.0330 -0.0704 N 0 0 0 0 0 0 5.0542 -4.8090 -0.9983 C 0 0 0 0 0 0 4.7757 -4.0475 -2.2914 C 0 0 0 0 0 0 4.8539 -2.7992 -2.2644 O 0 0 0 0 0 0 -2.9445 3.8764 -0.8106 H 0 0 0 0 0 0 -3.2313 3.5479 0.9038 H 0 0 0 0 0 0 -2.2776 4.9528 0.4248 H 0 0 0 0 0 0 -2.2364 1.2767 0.8993 H 0 0 0 0 0 0 -0.2132 -0.0838 0.9469 H 0 0 0 0 0 0 0.0395 4.6663 -0.4690 H 0 0 0 0 0 0 3.2986 2.7719 -0.4759 H 0 0 0 0 0 0 1.7057 4.7036 -2.2162 H 0 0 0 0 0 0 3.4260 4.3472 -2.3451 H 0 0 0 0 0 0 2.2431 3.0907 -2.6783 H 0 0 0 0 0 0 2.1497 5.4808 0.3265 H 0 0 0 0 0 0 2.9470 4.3348 1.4014 H 0 0 0 0 0 0 3.8501 5.0875 0.0934 H 0 0 0 0 0 0 1.8912 -0.6948 1.6598 H 0 0 0 0 0 0 1.6069 -1.1478 -0.0276 H 0 0 0 0 0 0 4.0320 -1.1579 -0.4730 H 0 0 0 0 0 0 4.3719 -0.5628 1.1397 H 0 0 0 0 0 0 9.1227 -2.0948 2.0981 H 0 0 0 0 0 0 10.9594 -3.2138 0.8161 H 0 0 0 0 0 0 10.4048 -4.8033 -1.0230 H 0 0 0 0 0 0 8.0010 -5.2778 -1.5741 H 0 0 0 0 0 0 5.5724 -5.7374 -1.2343 H 0 0 0 0 0 0 4.1071 -5.0792 -0.5342 H 0 0 0 0 0 0 4.5012 -4.7403 -3.2926 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 M CHG 1 50 -1 M END > ZINC02051952 > -29.7049 > 8.11121e-05 > 1 > ZINC02051952-75 $$$$ ZINC02085555 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.0095 0.7008 6.5460 C 0 0 0 0 0 0 1.6899 1.4622 5.4042 C 0 0 0 0 0 0 2.8063 0.6450 4.7426 C 0 0 0 0 0 0 3.3284 1.3714 3.6427 O 0 0 0 0 0 0 4.4861 0.9903 3.0750 C 0 0 0 0 0 0 5.2263 0.1362 3.5732 O 0 0 0 0 0 0 4.8157 1.7673 1.8713 C 0 0 0 0 0 0 6.1407 2.2755 1.5987 C 0 0 0 0 0 0 6.1993 2.9615 0.4048 C 0 0 0 0 0 0 4.6548 2.9942 -0.3875 S 0 0 0 0 0 0 3.8914 2.0677 0.8832 C 0 0 0 0 0 0 2.5912 1.6662 0.8137 N 0 0 0 0 0 0 1.5636 2.1917 0.1262 C 0 0 0 0 0 0 1.6161 3.2124 -0.5645 O 0 0 0 0 0 0 0.2590 1.4019 0.2629 C 0 0 2 0 0 0 0.4620 0.4096 -0.1463 H 0 0 0 0 0 0 -1.0072 1.9767 -0.4376 C 0 0 2 0 0 0 -0.8531 2.4735 -1.3960 H 0 0 0 0 0 0 -1.5991 2.8547 0.6754 C 0 0 0 0 0 0 -1.7056 1.6925 1.6755 C 0 0 2 0 0 0 -2.1870 1.9283 2.6246 H 0 0 0 0 0 0 -0.1984 1.3291 1.7583 C 0 0 1 0 0 0 0.3016 2.0894 2.3600 H 0 0 0 0 0 0 0.1624 -0.0175 2.3953 C 0 0 0 0 0 0 1.3049 -0.4525 2.1187 O 0 0 0 0 0 0 -2.4391 0.6826 0.8151 C 0 0 0 0 0 0 -2.0366 0.8635 -0.4448 C 0 0 0 0 0 0 7.3712 3.6015 -0.2727 C 0 0 0 0 0 0 8.6635 2.7870 -0.1363 C 0 0 0 0 0 0 9.3702 2.9830 1.2153 C 0 0 0 0 0 0 8.4290 3.1329 2.4245 C 0 0 0 0 0 0 7.3275 2.0642 2.5190 C 0 0 0 0 0 0 0.5512 -0.2155 6.1687 H 0 0 0 0 0 0 1.7212 0.4289 7.3250 H 0 0 0 0 0 0 0.2198 1.3006 6.9976 H 0 0 0 0 0 0 2.0926 2.4055 5.7719 H 0 0 0 0 0 0 0.9384 1.7151 4.6561 H 0 0 0 0 0 0 2.4251 -0.3163 4.3958 H 0 0 0 0 0 0 3.5905 0.4389 5.4722 H 0 0 0 0 0 0 2.3046 0.8609 1.3885 H 0 0 0 0 0 0 -2.5685 3.2817 0.4122 H 0 0 0 0 0 0 -0.9371 3.6610 0.9978 H 0 0 0 0 0 0 -3.1043 -0.0750 1.2026 H 0 0 0 0 0 0 -2.3087 0.2820 -1.3123 H 0 0 0 0 0 0 7.1434 3.7043 -1.3344 H 0 0 0 0 0 0 7.5110 4.6179 0.0961 H 0 0 0 0 0 0 8.4433 1.7313 -0.3035 H 0 0 0 0 0 0 9.3568 3.0738 -0.9275 H 0 0 0 0 0 0 10.0495 2.1457 1.3798 H 0 0 0 0 0 0 10.0000 3.8718 1.1638 H 0 0 0 0 0 0 9.0418 3.0769 3.3248 H 0 0 0 0 0 0 7.9762 4.1250 2.4452 H 0 0 0 0 0 0 7.7540 1.0737 2.3566 H 0 0 0 0 0 0 6.9879 2.0674 3.5547 H 0 0 0 0 0 0 -0.6376 -0.5317 3.2043 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02085555 > 15_R_13_22_17_16 > 17_R_15_27_19_18 > 20_S_22_26_19_21 > 22_R_24_15_20_23 > 47.6276 > 9.60413e-05 > 1 > 15_R_13_22_17_16 > 17_R_15_27_19_18 > 20_S_22_26_19_21 > 22_R_24_15_20_23 > 15_R_13_22_17_16 > 17_R_15_27_19_18 > 20_S_22_26_19_21 > 22_R_24_15_20_23 > ZINC02085555-76 $$$$ ZINC02086419 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.6457 -0.4250 7.1919 C 0 0 0 0 0 0 2.5888 -0.7658 6.0329 C 0 0 0 0 0 0 1.8569 -0.8181 4.6824 C 0 0 0 0 0 0 2.7640 -1.0839 3.6238 O 0 0 0 0 0 0 3.0314 -2.3471 3.2460 C 0 0 0 0 0 0 2.7168 -3.3264 3.9299 O 0 0 0 0 0 0 3.8060 -2.4234 1.9979 C 0 0 0 0 0 0 4.7914 -3.4460 1.7573 C 0 0 0 0 0 0 5.3918 -3.3264 0.5327 C 0 0 0 0 0 0 4.7685 -1.9785 -0.3599 S 0 0 0 0 0 0 3.6592 -1.5468 0.9303 C 0 0 0 0 0 0 2.7633 -0.5243 0.8223 N 0 0 0 0 0 0 2.7009 0.4902 -0.0561 C 0 0 0 0 0 0 3.5296 0.7214 -0.9400 O 0 0 0 0 0 0 1.5092 1.4267 0.1629 C 0 0 1 0 0 0 1.6082 1.8116 1.1806 H 0 0 0 0 0 0 1.3641 2.6320 -0.8127 C 0 0 1 0 0 0 2.2880 3.1027 -1.1502 H 0 0 0 0 0 0 0.4909 2.0217 -1.9194 C 0 0 0 0 0 0 -0.6443 1.6438 -0.9550 C 0 0 1 0 0 0 -1.5387 1.2278 -1.4186 H 0 0 0 0 0 0 0.1507 0.6739 -0.0373 C 0 0 2 0 0 0 0.2939 -0.2664 -0.5722 H 0 0 0 0 0 0 -0.4845 0.3035 1.3084 C 0 0 0 0 0 0 0.2885 -0.2422 2.1297 O 0 0 0 0 0 0 -0.8414 2.9778 -0.2615 C 0 0 0 0 0 0 0.3512 3.5726 -0.1908 C 0 0 0 0 0 0 6.4498 -4.2205 -0.0229 C 0 0 0 0 0 0 6.5932 -5.5290 0.7820 C 0 0 2 0 0 0 5.7490 -6.1687 0.5185 H 0 0 0 0 0 0 6.4938 -5.2553 2.2982 C 0 0 0 0 0 0 5.1719 -4.5657 2.6937 C 0 0 0 0 0 0 7.8854 -6.2771 0.4235 C 0 0 0 0 0 0 1.1719 0.5450 7.0369 H 0 0 0 0 0 0 0.8548 -1.1703 7.2826 H 0 0 0 0 0 0 2.1844 -0.3891 8.1385 H 0 0 0 0 0 0 3.0682 -1.7255 6.2273 H 0 0 0 0 0 0 3.3851 -0.0230 5.9809 H 0 0 0 0 0 0 1.3859 0.1449 4.4831 H 0 0 0 0 0 0 1.0512 -1.5543 4.6964 H 0 0 0 0 0 0 1.9747 -0.5157 1.4843 H 0 0 0 0 0 0 0.1862 2.7498 -2.6732 H 0 0 0 0 0 0 0.9507 1.1684 -2.4223 H 0 0 0 0 0 0 -1.7813 3.3119 0.1529 H 0 0 0 0 0 0 0.5929 4.5066 0.2927 H 0 0 0 0 0 0 6.2358 -4.4447 -1.0685 H 0 0 0 0 0 0 7.3943 -3.6757 -0.0137 H 0 0 0 0 0 0 6.6103 -6.1767 2.8693 H 0 0 0 0 0 0 7.3226 -4.6078 2.5879 H 0 0 0 0 0 0 4.3718 -5.3069 2.7022 H 0 0 0 0 0 0 5.2554 -4.2024 3.7184 H 0 0 0 0 0 0 8.7681 -5.6899 0.6787 H 0 0 0 0 0 0 7.9507 -7.2263 0.9559 H 0 0 0 0 0 0 7.9274 -6.4951 -0.6441 H 0 0 0 0 0 0 -1.7003 0.5235 1.4888 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 33 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02086419 > 15_S_13_22_17_16 > 17_S_15_27_19_18 > 20_R_22_26_19_21 > 22_S_24_15_20_23 > 29_S_28_31_33_30 > 45.3043 > 4.11833e-05 > 1 > 15_S_13_22_17_16 > 17_S_15_27_19_18 > 20_R_22_26_19_21 > 22_S_24_15_20_23 > 29_S_28_31_33_30 > 15_S_13_22_17_16 > 17_S_15_27_19_18 > 20_R_22_26_19_21 > 22_S_24_15_20_23 > 29_S_28_31_33_30 > ZINC02086419-77 $$$$ ZINC02086583 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.5742 -0.6132 7.5093 C 0 0 0 0 0 0 -1.7045 -0.4602 5.9901 C 0 0 0 0 0 0 -3.0285 0.2110 5.5865 C 0 0 0 0 0 0 -3.1674 0.2817 4.1758 O 0 0 0 0 0 0 -2.6076 1.2831 3.4753 C 0 0 0 0 0 0 -1.7922 2.0740 3.9611 O 0 0 0 0 0 0 -2.9765 1.2513 2.0568 C 0 0 0 0 0 0 -2.0191 1.4460 1.0010 C 0 0 0 0 0 0 -2.5803 1.3504 -0.2450 C 0 0 0 0 0 0 -4.2847 1.0415 -0.1614 S 0 0 0 0 0 0 -4.2663 1.0410 1.5935 C 0 0 0 0 0 0 -5.4072 0.9354 2.3302 N 0 0 0 0 0 0 -6.5553 0.3081 2.0376 C 0 0 0 0 0 0 -6.6905 -0.4270 1.0544 O 0 0 0 0 0 0 -7.7573 0.5866 2.9803 C 0 0 1 0 0 0 -7.8480 1.6731 3.0179 H 0 0 0 0 0 0 -9.0942 0.0325 2.4131 C 0 0 0 0 0 0 -9.2649 -1.4592 2.6688 C 0 0 0 0 0 0 -8.5576 -2.1353 3.5923 C 0 0 0 0 0 0 -7.5197 -1.4831 4.4928 C 0 0 0 0 0 0 -7.6022 0.0615 4.4417 C 0 0 1 0 0 0 -8.5091 0.3486 4.9734 H 0 0 0 0 0 0 -6.4816 0.7235 5.2650 C 0 0 0 0 0 0 -5.9257 1.7434 4.7971 O 0 0 0 0 0 0 -1.8593 1.4901 -1.5439 C 0 0 0 0 0 0 -0.4758 2.1367 -1.3582 C 0 0 0 0 0 0 0.2565 1.5536 -0.1342 C 0 0 0 0 0 0 -0.5471 1.7332 1.1716 C 0 0 0 0 0 0 -1.6043 0.3592 8.0019 H 0 0 0 0 0 0 -2.3923 -1.2127 7.9105 H 0 0 0 0 0 0 -0.6364 -1.0990 7.7770 H 0 0 0 0 0 0 -1.6438 -1.4416 5.5196 H 0 0 0 0 0 0 -0.8632 0.1212 5.6128 H 0 0 0 0 0 0 -3.1286 1.2020 6.0324 H 0 0 0 0 0 0 -3.8532 -0.3870 5.9702 H 0 0 0 0 0 0 -5.4227 1.3542 3.2762 H 0 0 0 0 0 0 -9.9362 0.5558 2.8653 H 0 0 0 0 0 0 -9.1605 0.2178 1.3403 H 0 0 0 0 0 0 -9.9967 -1.9753 2.0664 H 0 0 0 0 0 0 -8.7046 -3.1976 3.7156 H 0 0 0 0 0 0 -6.5266 -1.8207 4.1933 H 0 0 0 0 0 0 -7.6697 -1.8244 5.5177 H 0 0 0 0 0 0 -2.4567 2.0735 -2.2451 H 0 0 0 0 0 0 -1.7434 0.4999 -1.9855 H 0 0 0 0 0 0 -0.6034 3.2093 -1.2053 H 0 0 0 0 0 0 0.1204 2.0208 -2.2635 H 0 0 0 0 0 0 0.4118 0.4875 -0.3048 H 0 0 0 0 0 0 1.2473 1.9952 -0.0270 H 0 0 0 0 0 0 -0.1167 1.0985 1.9471 H 0 0 0 0 0 0 -0.4274 2.7583 1.5243 H 0 0 0 0 0 0 -6.1909 0.2026 6.3617 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC02086583 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > -9.19648 > 7.62113e-05 > 1 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > ZINC02086583-78 $$$$ ZINC02086584 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.6108 -6.2962 -3.0640 C 0 0 0 0 0 0 2.5579 -4.8762 -2.4897 C 0 0 0 0 0 0 2.7482 -3.8010 -3.5659 C 0 0 0 0 0 0 2.6847 -2.5254 -2.9583 O 0 0 0 0 0 0 2.8658 -1.4246 -3.7137 C 0 0 0 0 0 0 2.9804 -1.4821 -4.9413 O 0 0 0 0 0 0 2.8952 -0.1906 -2.9228 C 0 0 0 0 0 0 1.9305 0.1418 -1.9037 C 0 0 0 0 0 0 2.1427 1.3879 -1.3718 C 0 0 0 0 0 0 3.5110 2.1782 -2.0883 S 0 0 0 0 0 0 3.8470 0.8025 -3.1032 C 0 0 0 0 0 0 4.9271 0.8674 -3.9219 N 0 0 0 0 0 0 5.9464 -0.0008 -3.9824 C 0 0 0 0 0 0 5.9442 -1.0811 -3.3816 O 0 0 0 0 0 0 7.1098 0.3652 -4.9356 C 0 0 2 0 0 0 6.6468 0.7611 -5.8411 H 0 0 0 0 0 0 7.9059 -0.9039 -5.3470 C 0 0 0 0 0 0 9.1720 -0.5930 -6.1223 C 0 0 0 0 0 0 9.7324 0.6256 -6.1613 C 0 0 0 0 0 0 9.1564 1.8323 -5.4449 C 0 0 0 0 0 0 8.0753 1.4679 -4.3981 C 0 0 1 0 0 0 8.5677 1.0748 -3.5080 H 0 0 0 0 0 0 7.3743 2.7732 -3.9817 C 0 0 0 0 0 0 6.3005 3.0665 -4.5578 O 0 0 0 0 0 0 1.3105 2.0504 -0.3265 C 0 0 0 0 0 0 -0.0731 1.3917 -0.2100 C 0 0 0 0 0 0 0.0449 -0.1435 -0.2050 C 0 0 0 0 0 0 0.7475 -0.6922 -1.4663 C 0 0 0 0 0 0 2.4768 -7.0394 -2.2779 H 0 0 0 0 0 0 1.8279 -6.4500 -3.8072 H 0 0 0 0 0 0 3.5712 -6.4884 -3.5437 H 0 0 0 0 0 0 3.3314 -4.7626 -1.7288 H 0 0 0 0 0 0 1.6032 -4.7211 -1.9861 H 0 0 0 0 0 0 1.9745 -3.8851 -4.3305 H 0 0 0 0 0 0 3.7145 -3.9244 -4.0581 H 0 0 0 0 0 0 5.2184 1.8022 -4.2525 H 0 0 0 0 0 0 8.2009 -1.4778 -4.4675 H 0 0 0 0 0 0 7.2692 -1.5531 -5.9486 H 0 0 0 0 0 0 9.6371 -1.4165 -6.6426 H 0 0 0 0 0 0 10.6312 0.7901 -6.7365 H 0 0 0 0 0 0 8.7439 2.5073 -6.1968 H 0 0 0 0 0 0 9.9627 2.3752 -4.9502 H 0 0 0 0 0 0 1.2047 3.1131 -0.5477 H 0 0 0 0 0 0 1.8318 1.9846 0.6290 H 0 0 0 0 0 0 -0.6842 1.6931 -1.0619 H 0 0 0 0 0 0 -0.5863 1.7479 0.6834 H 0 0 0 0 0 0 0.6282 -0.4335 0.6701 H 0 0 0 0 0 0 -0.9338 -0.6089 -0.0878 H 0 0 0 0 0 0 1.0444 -1.7209 -1.2665 H 0 0 0 0 0 0 0.0266 -0.7369 -2.2830 H 0 0 0 0 0 0 7.9397 3.4689 -3.1145 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC02086584 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > -0.00936169 > 6.99635e-05 > 1 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > ZINC02086584-79 $$$$ ZINC02086585 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.3981 1.5069 9.0795 C 0 0 0 0 0 0 -4.9217 1.1396 7.6865 C 0 0 0 0 0 0 -4.3465 2.0409 6.5877 C 0 0 0 0 0 0 -4.8782 1.6405 5.3396 O 0 0 0 0 0 0 -4.4879 2.2814 4.2184 C 0 0 0 0 0 0 -3.7534 3.2725 4.2532 O 0 0 0 0 0 0 -5.0457 1.6841 2.9997 C 0 0 0 0 0 0 -6.4049 1.2186 2.8778 C 0 0 0 0 0 0 -6.6873 0.7463 1.6220 C 0 0 0 0 0 0 -5.3169 0.8554 0.5638 S 0 0 0 0 0 0 -4.3189 1.5181 1.8297 C 0 0 0 0 0 0 -3.0216 1.7875 1.5395 N 0 0 0 0 0 0 -1.9424 1.2937 2.1622 C 0 0 0 0 0 0 -2.0132 0.6371 3.2072 O 0 0 0 0 0 0 -0.5662 1.6710 1.5627 C 0 0 1 0 0 0 -0.6331 2.7255 1.2896 H 0 0 0 0 0 0 0.5541 1.5461 2.6316 C 0 0 0 0 0 0 1.9495 1.7135 2.0606 C 0 0 0 0 0 0 2.2239 1.6364 0.7493 C 0 0 0 0 0 0 1.1683 1.3855 -0.3109 C 0 0 0 0 0 0 -0.1790 0.8888 0.2683 C 0 0 2 0 0 0 -0.0797 -0.1645 0.5327 H 0 0 0 0 0 0 -1.2262 0.9706 -0.8565 C 0 0 0 0 0 0 -1.9554 1.9890 -0.9000 O 0 0 0 0 0 0 -7.9986 0.2049 1.1589 C 0 0 0 0 0 0 -8.9338 -0.1106 2.3384 C 0 0 0 0 0 0 -8.8873 1.0013 3.4033 C 0 0 0 0 0 0 -7.4629 1.2214 3.9554 C 0 0 0 0 0 0 -3.3123 1.4163 9.1257 H 0 0 0 0 0 0 -4.6604 2.5324 9.3410 H 0 0 0 0 0 0 -4.8197 0.8494 9.8399 H 0 0 0 0 0 0 -6.0101 1.2048 7.6767 H 0 0 0 0 0 0 -4.6716 0.1009 7.4663 H 0 0 0 0 0 0 -3.2582 1.9633 6.5641 H 0 0 0 0 0 0 -4.5994 3.0847 6.7794 H 0 0 0 0 0 0 -2.7959 2.0560 0.5675 H 0 0 0 0 0 0 0.5203 0.5691 3.1155 H 0 0 0 0 0 0 0.3961 2.2907 3.4122 H 0 0 0 0 0 0 2.7468 1.8809 2.7688 H 0 0 0 0 0 0 3.2363 1.7711 0.3992 H 0 0 0 0 0 0 1.5425 0.6498 -1.0237 H 0 0 0 0 0 0 1.0224 2.3119 -0.8691 H 0 0 0 0 0 0 -7.8426 -0.6877 0.5520 H 0 0 0 0 0 0 -8.4680 0.9421 0.5069 H 0 0 0 0 0 0 -8.6161 -1.0461 2.8008 H 0 0 0 0 0 0 -9.9512 -0.2708 1.9811 H 0 0 0 0 0 0 -9.5765 0.7853 4.2198 H 0 0 0 0 0 0 -9.2333 1.9288 2.9451 H 0 0 0 0 0 0 -7.2383 0.4300 4.6713 H 0 0 0 0 0 0 -7.4389 2.1550 4.5181 H 0 0 0 0 0 0 -1.2596 0.0257 -1.6701 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC02086585 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > -0.47715 > 9.31418e-05 > 1 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > ZINC02086585-80 $$$$ ZINC02088345 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.7182 7.4339 -2.5718 C 0 0 0 0 0 0 1.6724 5.9062 -2.4590 C 0 0 0 0 0 0 0.8405 5.4355 -1.2554 C 0 0 0 0 0 0 0.7739 4.0188 -1.2079 O 0 0 0 0 0 0 1.6937 3.3081 -0.5306 C 0 0 0 0 0 0 2.7564 3.8001 -0.1373 O 0 0 0 0 0 0 1.3395 1.8870 -0.3958 C 0 0 0 0 0 0 2.3255 0.8371 -0.4089 C 0 0 0 0 0 0 1.7754 -0.4089 -0.2705 C 0 0 0 0 0 0 0.0517 -0.3362 -0.1107 S 0 0 0 0 0 0 0.0440 1.4156 -0.2250 C 0 0 0 0 0 0 -1.0925 2.1592 -0.0990 N 0 0 0 0 0 0 -2.3840 1.7933 -0.1488 C 0 0 0 0 0 0 -2.7918 0.6534 -0.3847 O 0 0 0 0 0 0 -3.3699 2.9497 0.0553 C 0 0 1 0 0 0 -3.1395 3.6811 -0.7220 H 0 0 0 0 0 0 -4.8820 2.6011 -0.0109 C 0 0 2 0 0 0 -5.1246 1.7830 -0.6903 H 0 0 0 0 0 0 -5.6691 3.8932 -0.2989 C 0 0 0 0 0 0 -5.5258 4.6743 1.0215 C 0 0 0 0 0 0 -4.7177 3.7064 1.9170 C 0 0 1 0 0 0 -4.8208 3.9052 2.9840 H 0 0 0 0 0 0 -5.2559 2.3537 1.4511 C 0 0 0 0 0 0 -3.2410 3.5698 1.4706 C 0 0 2 0 0 0 -2.7441 2.8786 2.1534 H 0 0 0 0 0 0 -2.3811 4.8399 1.4738 C 0 0 0 0 0 0 -1.3350 4.7867 0.7867 O 0 0 0 0 0 0 2.5174 -1.7035 -0.2436 C 0 0 0 0 0 0 4.0354 -1.5050 -0.0517 C 0 0 2 0 0 0 4.2017 -1.2528 0.9971 H 0 0 0 0 0 0 4.5433 -0.3103 -0.8874 C 0 0 0 0 0 0 3.8181 1.0074 -0.5451 C 0 0 0 0 0 0 4.8193 -2.7886 -0.3612 C 0 0 0 0 0 0 2.1623 7.8773 -1.6799 H 0 0 0 0 0 0 2.3092 7.7461 -3.4326 H 0 0 0 0 0 0 0.7152 7.8470 -2.6842 H 0 0 0 0 0 0 2.6883 5.5193 -2.3758 H 0 0 0 0 0 0 1.2514 5.4859 -3.3726 H 0 0 0 0 0 0 -0.1783 5.8137 -1.3433 H 0 0 0 0 0 0 1.2346 5.8366 -0.3200 H 0 0 0 0 0 0 -0.9803 3.1630 0.1049 H 0 0 0 0 0 0 -6.7171 3.6726 -0.5030 H 0 0 0 0 0 0 -5.2717 4.4452 -1.1514 H 0 0 0 0 0 0 -6.5038 4.8773 1.4578 H 0 0 0 0 0 0 -5.0248 5.6336 0.8855 H 0 0 0 0 0 0 -4.7333 1.5015 1.8898 H 0 0 0 0 0 0 -6.3283 2.2340 1.6119 H 0 0 0 0 0 0 2.1200 -2.3435 0.5450 H 0 0 0 0 0 0 2.3286 -2.2230 -1.1836 H 0 0 0 0 0 0 4.3796 -0.5319 -1.9429 H 0 0 0 0 0 0 5.6186 -0.1779 -0.7650 H 0 0 0 0 0 0 4.0554 1.7500 -1.3074 H 0 0 0 0 0 0 4.2160 1.4005 0.3913 H 0 0 0 0 0 0 5.8842 -2.6546 -0.1697 H 0 0 0 0 0 0 4.4748 -3.6161 0.2598 H 0 0 0 0 0 0 4.7023 -3.0836 -1.4044 H 0 0 0 0 0 0 -2.7381 5.8078 2.1763 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 33 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC02088345 > 15_S_13_24_17_16 > 17_R_15_23_19_18 > 21_S_24_23_20_22 > 24_S_26_15_21_25 > 29_S_28_31_33_30 > 33.1791 > 6.12161e-05 > 1 > 15_S_13_24_17_16 > 17_R_15_23_19_18 > 21_S_24_23_20_22 > 24_S_26_15_21_25 > 29_S_28_31_33_30 > 15_S_13_24_17_16 > 17_R_15_23_19_18 > 21_S_24_23_20_22 > 24_S_26_15_21_25 > 29_S_28_31_33_30 > ZINC02088345-81 $$$$ ZINC02088970 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.4692 1.8109 6.4852 C 0 0 0 0 0 0 0.1946 2.0078 5.1350 C 0 0 0 0 0 0 1.1962 1.1057 4.7179 C 0 0 0 0 0 0 1.8188 1.2621 3.4654 C 0 0 0 0 0 0 1.4447 2.3208 2.6159 C 0 0 0 0 0 0 0.4483 3.2264 3.0323 C 0 0 0 0 0 0 -0.1822 3.0760 4.2857 C 0 0 0 0 0 0 -1.2618 4.0603 4.6962 C 0 0 0 0 0 0 2.1028 2.4912 1.3177 C 0 0 0 0 0 0 3.3921 2.9308 1.1603 C 0 0 0 0 0 0 3.8225 3.0490 -0.5147 S 0 0 0 0 0 0 2.2453 2.4927 -1.0426 C 0 0 0 0 0 0 1.4423 2.2336 0.0603 C 0 0 0 0 0 0 0.0633 1.7319 -0.0381 C 0 0 0 0 0 0 -0.4386 0.8993 0.7225 O 0 0 0 0 0 0 -0.6378 2.3259 -1.0163 O 0 0 0 0 0 0 -1.9145 1.8209 -1.3641 C 0 0 0 0 0 0 1.9268 2.3127 -2.3580 N 0 0 0 0 0 0 2.5639 2.7157 -3.4711 C 0 0 0 0 0 0 3.5950 3.3920 -3.4947 O 0 0 0 0 0 0 1.8672 2.3134 -4.7763 C 0 0 1 0 0 0 0.8669 2.7485 -4.7284 H 0 0 0 0 0 0 2.5476 2.7579 -6.1002 C 0 0 2 0 0 0 3.0870 3.7034 -6.0322 H 0 0 0 0 0 0 1.4945 2.7307 -7.2238 C 0 0 0 0 0 0 1.2522 1.2217 -7.4198 C 0 0 0 0 0 0 2.2368 0.5744 -6.4182 C 0 0 1 0 0 0 2.4832 -0.4617 -6.6512 H 0 0 0 0 0 0 3.4090 1.5532 -6.4812 C 0 0 0 0 0 0 1.8075 0.7733 -4.9435 C 0 0 2 0 0 0 2.5468 0.2842 -4.3071 H 0 0 0 0 0 0 0.4520 0.1966 -4.5180 C 0 0 0 0 0 0 -0.0309 0.6745 -3.4656 O 0 0 0 0 0 0 4.3726 3.2975 2.2247 C 0 0 0 0 0 0 -0.3184 2.6868 7.1160 H 0 0 0 0 0 0 -1.5402 1.6498 6.3611 H 0 0 0 0 0 0 -0.0593 0.9462 7.0073 H 0 0 0 0 0 0 1.4897 0.2816 5.3509 H 0 0 0 0 0 0 2.5789 0.5640 3.1466 H 0 0 0 0 0 0 0.1683 4.0360 2.3740 H 0 0 0 0 0 0 -0.9821 4.5732 5.6162 H 0 0 0 0 0 0 -1.4234 4.8155 3.9266 H 0 0 0 0 0 0 -2.2067 3.5414 4.8576 H 0 0 0 0 0 0 -2.6249 1.9635 -0.5497 H 0 0 0 0 0 0 -2.2883 2.3392 -2.2466 H 0 0 0 0 0 0 -1.8607 0.7565 -1.5987 H 0 0 0 0 0 0 1.0821 1.7623 -2.5728 H 0 0 0 0 0 0 1.8885 3.1782 -8.1366 H 0 0 0 0 0 0 0.5821 3.2649 -6.9566 H 0 0 0 0 0 0 1.4887 0.9223 -8.4408 H 0 0 0 0 0 0 0.2163 0.9380 -7.2292 H 0 0 0 0 0 0 4.1951 1.3402 -5.7542 H 0 0 0 0 0 0 3.8551 1.6336 -7.4736 H 0 0 0 0 0 0 5.2253 3.8332 1.8072 H 0 0 0 0 0 0 3.9082 3.9377 2.9750 H 0 0 0 0 0 0 4.7463 2.4049 2.7260 H 0 0 0 0 0 0 -0.0540 -0.7196 -5.1978 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC02088970 > 21_S_19_30_23_22 > 23_R_21_29_25_24 > 27_S_30_29_26_28 > 30_S_32_21_27_31 > 29.936 > 5.63685e-05 > 1 > 21_S_19_30_23_22 > 23_R_21_29_25_24 > 27_S_30_29_26_28 > 30_S_32_21_27_31 > 21_S_19_30_23_22 > 23_R_21_29_25_24 > 27_S_30_29_26_28 > 30_S_32_21_27_31 > ZINC02088970-82 $$$$ ZINC02088979 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.4986 3.3174 -7.6546 C 0 0 0 0 0 0 -4.8778 1.9478 -7.4777 C 0 0 0 0 0 0 -4.9467 0.9962 -8.5145 C 0 0 0 0 0 0 -4.3559 -0.2711 -8.3497 C 0 0 0 0 0 0 -3.6915 -0.5984 -7.1489 C 0 0 0 0 0 0 -3.6190 0.3569 -6.1069 C 0 0 0 0 0 0 -4.2143 1.6233 -6.2775 C 0 0 0 0 0 0 -2.9528 0.0557 -4.8381 C 0 0 0 0 0 0 -3.5847 -0.5039 -3.7616 C 0 0 0 0 0 0 -2.5196 -0.6983 -2.4115 S 0 0 0 0 0 0 -1.1686 -0.0125 -3.2960 C 0 0 0 0 0 0 -1.5648 0.3479 -4.5773 C 0 0 0 0 0 0 -0.6653 0.9611 -5.5675 C 0 0 0 0 0 0 -0.6619 0.6974 -6.7735 O 0 0 0 0 0 0 0.1314 1.9007 -5.0335 O 0 0 0 0 0 0 1.1660 2.4700 -5.8172 C 0 0 0 0 0 0 0.0828 0.0686 -2.7637 N 0 0 0 0 0 0 0.4663 0.1497 -1.4789 C 0 0 0 0 0 0 -0.2972 0.1656 -0.5102 O 0 0 0 0 0 0 1.9848 0.2237 -1.2841 C 0 0 2 0 0 0 2.3855 -0.7024 -1.7010 H 0 0 0 0 0 0 2.5070 0.3881 0.1691 C 0 0 1 0 0 0 1.8844 -0.0904 0.9260 H 0 0 0 0 0 0 3.9810 -0.0594 0.2086 C 0 0 0 0 0 0 4.6940 1.0593 -0.5767 C 0 0 0 0 0 0 3.5455 2.0371 -0.9137 C 0 0 2 0 0 0 3.8806 3.0502 -1.1378 H 0 0 0 0 0 0 2.6619 1.9014 0.3264 C 0 0 0 0 0 0 2.5824 1.4716 -1.9844 C 0 0 1 0 0 0 1.8106 2.2209 -2.1695 H 0 0 0 0 0 0 3.1725 1.1486 -3.3616 C 0 0 0 0 0 0 2.5497 0.2950 -4.0356 O 0 0 0 0 0 0 -3.0417 -1.9625 -6.9975 C 0 0 0 0 0 0 -4.7552 4.0171 -8.0372 H 0 0 0 0 0 0 -6.3326 3.2817 -8.3557 H 0 0 0 0 0 0 -5.8723 3.6986 -6.7038 H 0 0 0 0 0 0 -5.4438 1.2355 -9.4431 H 0 0 0 0 0 0 -4.4059 -0.9884 -9.1553 H 0 0 0 0 0 0 -4.1501 2.3477 -5.4783 H 0 0 0 0 0 0 -4.6161 -0.8080 -3.6846 H 0 0 0 0 0 0 1.7555 3.1567 -5.2099 H 0 0 0 0 0 0 1.8373 1.6963 -6.1932 H 0 0 0 0 0 0 0.7572 3.0207 -6.6645 H 0 0 0 0 0 0 0.8787 0.1515 -3.4131 H 0 0 0 0 0 0 4.3464 -0.1012 1.2350 H 0 0 0 0 0 0 4.1334 -1.0417 -0.2400 H 0 0 0 0 0 0 5.4472 1.5463 0.0428 H 0 0 0 0 0 0 5.1965 0.6874 -1.4708 H 0 0 0 0 0 0 1.7154 2.4400 0.2490 H 0 0 0 0 0 0 3.1627 2.1939 1.2505 H 0 0 0 0 0 0 -3.2090 -2.5869 -7.8747 H 0 0 0 0 0 0 -1.9647 -1.8512 -6.8643 H 0 0 0 0 0 0 -3.4417 -2.4830 -6.1274 H 0 0 0 0 0 0 4.1498 1.8146 -3.7600 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02088979 > 20_R_18_29_22_21 > 22_S_20_28_24_23 > 26_R_29_28_25_27 > 29_R_31_20_26_30 > 29.8209 > 6.72025e-05 > 1 > 20_R_18_29_22_21 > 22_S_20_28_24_23 > 26_R_29_28_25_27 > 29_R_31_20_26_30 > 20_R_18_29_22_21 > 22_S_20_28_24_23 > 26_R_29_28_25_27 > 29_R_31_20_26_30 > ZINC02088979-83 $$$$ ZINC02090785 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.2890 1.2534 6.0427 C 0 0 0 0 0 0 1.3751 0.1518 4.9961 C 0 0 0 0 0 0 0.9292 -0.9670 5.2456 O 0 0 0 0 0 0 2.0642 0.4833 3.6553 C 0 0 1 0 0 0 3.0110 0.9590 3.9121 H 0 0 0 0 0 0 2.4121 -0.7506 2.7978 C 0 0 0 0 0 0 2.3384 -0.2938 1.3361 C 0 0 0 0 0 0 2.0646 1.2215 1.3708 C 0 0 2 0 0 0 3.0392 1.7050 1.4622 H 0 0 0 0 0 0 1.3048 1.4469 2.6989 C 0 0 1 0 0 0 -0.1832 1.0358 2.5244 C 0 0 0 0 0 0 -0.8620 1.7397 1.3441 C 0 0 0 0 0 0 -0.1335 1.4875 0.0017 C 0 0 2 0 0 0 -0.1846 0.4121 -0.1731 H 0 0 0 0 0 0 1.3792 1.8221 0.1086 C 0 0 2 0 0 0 1.4262 2.9068 0.2137 H 0 0 0 0 0 0 2.1607 1.4843 -1.1919 C 0 0 0 0 0 0 1.2698 1.3101 -2.4315 C 0 0 0 0 0 0 0.1354 2.3086 -2.4101 C 0 0 0 0 0 0 0.0340 3.2953 -3.3226 C 0 0 0 0 0 0 -0.9962 4.3162 -3.2605 C 0 0 0 0 0 0 -1.6466 4.4718 -2.0881 C 0 0 0 0 0 0 -1.3609 3.6129 -0.8682 C 0 0 0 0 0 0 -0.8296 2.1904 -1.2230 C 0 0 2 0 0 0 -2.0242 1.3225 -1.6770 C 0 0 0 0 0 0 -1.2461 5.0789 -4.3964 N 0 0 0 0 0 0 -2.4065 5.8870 -4.1869 O 0 0 0 0 0 0 -3.3958 5.6003 -5.1748 C 0 0 0 0 0 0 -4.6947 6.3885 -4.9569 C 0 0 0 0 0 0 -5.1412 6.4795 -3.7918 O 0 0 0 0 0 0 1.4186 2.9183 3.1608 C 0 0 0 0 0 0 2.0812 1.9868 5.8974 H 0 0 0 0 0 0 0.3249 1.7564 5.9744 H 0 0 0 0 0 0 1.3873 0.8283 7.0411 H 0 0 0 0 0 0 3.4079 -1.1177 3.0468 H 0 0 0 0 0 0 1.7187 -1.5787 2.9529 H 0 0 0 0 0 0 1.5304 -0.8216 0.8286 H 0 0 0 0 0 0 3.2607 -0.5297 0.8049 H 0 0 0 0 0 0 -0.2675 -0.0415 2.3753 H 0 0 0 0 0 0 -0.7473 1.2501 3.4328 H 0 0 0 0 0 0 -0.9174 2.8036 1.5672 H 0 0 0 0 0 0 -1.8945 1.3978 1.2741 H 0 0 0 0 0 0 2.8779 2.2851 -1.3765 H 0 0 0 0 0 0 2.7592 0.5816 -1.0909 H 0 0 0 0 0 0 1.8609 1.4071 -3.3426 H 0 0 0 0 0 0 0.8381 0.3088 -2.4469 H 0 0 0 0 0 0 0.7733 3.3596 -4.1064 H 0 0 0 0 0 0 -2.4051 5.2341 -1.9629 H 0 0 0 0 0 0 -0.6322 4.1624 -0.2723 H 0 0 0 0 0 0 -2.2740 3.5503 -0.2756 H 0 0 0 0 0 0 -2.7670 1.2101 -0.8879 H 0 0 0 0 0 0 -2.5342 1.7677 -2.5325 H 0 0 0 0 0 0 -1.7064 0.3238 -1.9765 H 0 0 0 0 0 0 -1.3684 4.5773 -5.2633 H 0 0 0 0 0 0 -3.0140 5.8328 -6.1692 H 0 0 0 0 0 0 -3.6576 4.5426 -5.1518 H 0 0 0 0 0 0 1.0606 3.6121 2.4007 H 0 0 0 0 0 0 0.8320 3.1101 4.0581 H 0 0 0 0 0 0 2.4522 3.1917 3.3741 H 0 0 0 0 0 0 -5.2487 6.8419 -5.9833 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC02090785 > 4_S_2_10_6_5 > 8_S_10_15_7_9 > 10_R_4_8_11_31 > 13_R_24_15_12_14 > 15_R_13_8_17_16 > 24_R_19_13_23_25 > 69.9205 > 8.12703e-05 > 1 > 4_S_2_10_6_5 > 8_S_10_15_7_9 > 10_R_4_8_11_31 > 13_R_24_15_12_14 > 15_R_13_8_17_16 > 24_R_19_13_23_25 > 4_S_2_10_6_5 > 8_S_10_15_7_9 > 10_R_4_8_11_31 > 13_R_24_15_12_14 > 15_R_13_8_17_16 > 24_R_19_13_23_25 > ZINC02090785-84 $$$$ ZINC02092262 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -12.0451 -7.5408 1.1681 C 0 0 0 0 0 0 -10.9377 -6.5330 1.4704 C 0 0 0 0 0 0 -9.5906 -6.9678 1.5691 C 0 0 0 0 0 0 -8.5513 -6.0189 1.7496 C 0 0 0 0 0 0 -8.8661 -4.6449 1.9174 C 0 0 0 0 0 0 -10.2132 -4.2098 1.8096 C 0 0 0 0 0 0 -11.2528 -5.1587 1.6296 C 0 0 0 0 0 0 -12.7103 -4.7017 1.6209 C 0 0 0 0 0 0 -10.5397 -2.7176 1.8603 C 0 0 0 0 0 0 -7.7576 -3.6392 2.2336 C 0 0 0 0 0 0 -7.1932 -3.0969 1.0472 O 0 0 0 0 0 0 -6.1490 -2.2054 1.1657 C 0 0 0 0 0 0 -5.6396 -1.7291 2.3979 C 0 0 0 0 0 0 -4.5670 -0.8172 2.4199 C 0 0 0 0 0 0 -3.9823 -0.3629 1.2157 C 0 0 0 0 0 0 -2.8518 0.5812 1.1677 C 0 0 0 0 0 0 -2.3495 0.9751 -0.0313 C 0 0 0 0 0 0 -2.9362 0.4781 -1.3159 C 0 0 0 0 0 0 -2.5850 0.8687 -2.4306 O 0 0 0 0 0 0 -3.9620 -0.4195 -1.2111 O 0 0 0 0 0 0 -4.4867 -0.8354 -0.0119 C 0 0 0 0 0 0 -5.5618 -1.7466 -0.0291 C 0 0 0 0 0 0 -1.1473 1.9096 -0.1822 C 0 0 0 0 0 0 0.1879 1.2262 0.0955 C 0 0 0 0 0 0 0.2315 -0.0230 0.0544 O 0 0 0 0 0 0 -2.2816 1.0385 2.5092 C 0 0 0 0 0 0 -7.0913 -6.4718 1.7367 C 0 0 0 0 0 0 -9.2592 -8.4572 1.4944 C 0 0 0 0 0 0 -12.4516 -7.9472 2.0942 H 0 0 0 0 0 0 -12.8572 -7.0952 0.5956 H 0 0 0 0 0 0 -11.6891 -8.3648 0.5514 H 0 0 0 0 0 0 -13.3779 -5.4613 2.0249 H 0 0 0 0 0 0 -12.8677 -3.8269 2.2502 H 0 0 0 0 0 0 -13.0259 -4.4623 0.6054 H 0 0 0 0 0 0 -11.4029 -2.4686 1.2448 H 0 0 0 0 0 0 -10.7375 -2.4042 2.8852 H 0 0 0 0 0 0 -9.7287 -2.1097 1.4602 H 0 0 0 0 0 0 -6.9872 -4.1180 2.8383 H 0 0 0 0 0 0 -8.1491 -2.8435 2.8673 H 0 0 0 0 0 0 -6.0490 -2.0476 3.3437 H 0 0 0 0 0 0 -4.1965 -0.4787 3.3750 H 0 0 0 0 0 0 -5.9390 -2.1012 -0.9766 H 0 0 0 0 0 0 -1.2544 2.7596 0.4887 H 0 0 0 0 0 0 -1.0875 2.3453 -1.1784 H 0 0 0 0 0 0 -3.0421 1.5527 3.0955 H 0 0 0 0 0 0 -1.9223 0.1761 3.0707 H 0 0 0 0 0 0 -1.4348 1.7154 2.4132 H 0 0 0 0 0 0 -6.7641 -6.7374 2.7417 H 0 0 0 0 0 0 -6.9363 -7.3270 1.0805 H 0 0 0 0 0 0 -6.4274 -5.7002 1.3476 H 0 0 0 0 0 0 -10.0587 -9.0740 1.9020 H 0 0 0 0 0 0 -9.0801 -8.7538 0.4609 H 0 0 0 0 0 0 -8.3806 -8.7100 2.0862 H 0 0 0 0 0 0 1.1442 1.9780 0.3791 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 21 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02092262 > -4.87247 > 7.14651e-05 > 1 > ZINC02092262-85 $$$$ ZINC02092988 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.5338 12.0753 0.1246 C 0 0 0 0 0 0 2.7786 10.5840 0.0257 C 0 0 0 0 0 0 1.9737 9.6850 0.7548 C 0 0 0 0 0 0 2.1983 8.2979 0.6593 C 0 0 0 0 0 0 3.2238 7.7983 -0.1711 C 0 0 0 0 0 0 4.0316 8.7002 -0.8947 C 0 0 0 0 0 0 3.8081 10.0878 -0.8000 C 0 0 0 0 0 0 3.4843 6.3052 -0.2634 C 0 0 0 0 0 0 2.3147 5.5396 -0.0021 O 0 0 0 0 0 0 2.3980 4.1627 -0.0409 C 0 0 0 0 0 0 3.5976 3.4611 -0.3105 C 0 0 0 0 0 0 3.6141 2.0555 -0.3414 C 0 0 0 0 0 0 2.4337 1.3169 -0.1072 C 0 0 0 0 0 0 2.3870 -0.1571 -0.1326 C 0 0 0 0 0 0 1.2139 -0.8033 0.0897 C 0 0 0 0 0 0 -0.0424 -0.0367 0.3773 C 0 0 0 0 0 0 -1.1313 -0.5641 0.6021 O 0 0 0 0 0 0 0.0625 1.3236 0.3902 O 0 0 0 0 0 0 1.2343 2.0068 0.1620 C 0 0 0 0 0 0 1.2165 3.4222 0.2007 C 0 0 0 0 0 0 -0.0931 4.1414 0.4918 C 0 0 0 0 0 0 1.0846 -2.3283 0.0969 C 0 0 0 0 0 0 1.0417 -2.9298 -1.3269 C 0 0 0 0 0 0 1.1223 -4.4574 -1.3359 C 0 0 0 0 0 0 1.2973 -5.0522 -0.2498 O 0 0 0 0 0 0 3.7031 -0.8797 -0.4193 C 0 0 0 0 0 0 3.4572 12.6334 -0.0322 H 0 0 0 0 0 0 1.8104 12.3873 -0.6289 H 0 0 0 0 0 0 2.1433 12.3408 1.1074 H 0 0 0 0 0 0 1.1805 10.0524 1.3898 H 0 0 0 0 0 0 1.5792 7.6149 1.2234 H 0 0 0 0 0 0 4.8241 8.3285 -1.5276 H 0 0 0 0 0 0 4.4300 10.7674 -1.3644 H 0 0 0 0 0 0 4.2645 6.0581 0.4580 H 0 0 0 0 0 0 3.8583 6.0755 -1.2625 H 0 0 0 0 0 0 4.5265 3.9754 -0.5005 H 0 0 0 0 0 0 4.5480 1.5578 -0.5521 H 0 0 0 0 0 0 -0.6234 3.6572 1.3120 H 0 0 0 0 0 0 0.0554 5.1829 0.7742 H 0 0 0 0 0 0 -0.7330 4.1150 -0.3901 H 0 0 0 0 0 0 1.9129 -2.7517 0.6646 H 0 0 0 0 0 0 0.1995 -2.6535 0.6450 H 0 0 0 0 0 0 0.1213 -2.6368 -1.8310 H 0 0 0 0 0 0 1.8661 -2.5603 -1.9343 H 0 0 0 0 0 0 4.0892 -0.5850 -1.3950 H 0 0 0 0 0 0 4.4445 -0.6351 0.3409 H 0 0 0 0 0 0 3.6139 -1.9644 -0.4378 H 0 0 0 0 0 0 1.0329 -5.0033 -2.4554 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M CHG 1 48 -1 M END > ZINC02092988 > 12.2432 > 0.000111542 > 1 > ZINC02092988-86 $$$$ ZINC02094393 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.5496 9.9771 -0.0065 C 0 0 0 0 0 0 1.8098 8.4720 0.0053 C 0 0 0 0 0 0 2.0174 7.7972 1.2362 C 0 0 0 0 0 0 2.1585 6.3853 1.2551 C 0 0 0 0 0 0 2.1798 5.6582 0.0361 C 0 0 0 0 0 0 1.9629 6.3329 -1.1938 C 0 0 0 0 0 0 1.8211 7.7445 -1.2129 C 0 0 0 0 0 0 1.6943 8.4803 -2.5456 C 0 0 0 0 0 0 1.8554 5.5353 -2.4935 C 0 0 0 0 0 0 2.4528 4.1532 0.0443 C 0 0 0 0 0 0 1.2455 3.4099 0.1395 O 0 0 0 0 0 0 1.3059 2.0323 0.0907 C 0 0 0 0 0 0 2.5197 1.3045 0.0641 C 0 0 0 0 0 0 2.5112 -0.1008 0.0224 C 0 0 0 0 0 0 1.2919 -0.8127 0.0106 C 0 0 0 0 0 0 1.2188 -2.2845 -0.0380 C 0 0 0 0 0 0 0.0102 -2.9031 -0.0318 C 0 0 0 0 0 0 -1.2584 -2.1141 0.0388 C 0 0 0 0 0 0 -2.3788 -2.6171 0.1421 O 0 0 0 0 0 0 -1.1304 -0.7547 0.0454 O 0 0 0 0 0 0 0.0779 -0.0968 0.0376 C 0 0 0 0 0 0 0.0840 1.3190 0.0730 C 0 0 0 0 0 0 -1.2400 2.0691 0.0980 C 0 0 0 0 0 0 -0.1695 -4.4197 -0.1282 C 0 0 0 0 0 0 0.0394 -4.9653 -1.5373 C 0 0 0 0 0 0 -0.0385 -4.1672 -2.4971 O 0 0 0 0 0 0 2.5456 -3.0367 -0.1305 C 0 0 0 0 0 0 2.2597 5.6439 2.5876 C 0 0 0 0 0 0 2.1027 8.5902 2.5389 C 0 0 0 0 0 0 1.0346 10.3093 0.8937 H 0 0 0 0 0 0 2.4883 10.5239 -0.0947 H 0 0 0 0 0 0 0.8956 10.2713 -0.8261 H 0 0 0 0 0 0 2.1335 9.4760 -2.5053 H 0 0 0 0 0 0 2.2287 7.9704 -3.3459 H 0 0 0 0 0 0 0.6459 8.5712 -2.8297 H 0 0 0 0 0 0 1.1731 6.0020 -3.2025 H 0 0 0 0 0 0 2.8338 5.4350 -2.9629 H 0 0 0 0 0 0 1.4454 4.5390 -2.3291 H 0 0 0 0 0 0 3.1211 3.9016 0.8675 H 0 0 0 0 0 0 3.0039 3.8739 -0.8539 H 0 0 0 0 0 0 3.4790 1.7972 0.0739 H 0 0 0 0 0 0 3.4557 -0.6213 -0.0043 H 0 0 0 0 0 0 -1.6680 2.0325 1.0993 H 0 0 0 0 0 0 -1.1317 3.1140 -0.1906 H 0 0 0 0 0 0 -1.9507 1.6167 -0.5942 H 0 0 0 0 0 0 0.5226 -4.9169 0.5485 H 0 0 0 0 0 0 -1.1580 -4.7381 0.1994 H 0 0 0 0 0 0 3.0783 -2.7359 -1.0326 H 0 0 0 0 0 0 3.1689 -2.8261 0.7376 H 0 0 0 0 0 0 2.4293 -4.1171 -0.1903 H 0 0 0 0 0 0 3.3010 5.5526 2.8961 H 0 0 0 0 0 0 1.7029 6.1464 3.3771 H 0 0 0 0 0 0 1.8239 4.6466 2.5320 H 0 0 0 0 0 0 2.5269 9.5814 2.3856 H 0 0 0 0 0 0 1.1127 8.6978 2.9823 H 0 0 0 0 0 0 2.7597 8.1133 3.2648 H 0 0 0 0 0 0 0.3072 -6.1823 -1.6239 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 21 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC02094393 > -6.77865 > 7.89385e-05 > 1 > ZINC02094393-87 $$$$ ZINC02095503 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.1140 11.1057 -1.8866 C 0 0 0 0 0 0 3.3542 10.1145 -1.0296 C 0 0 0 0 0 0 2.3749 10.5673 -0.1219 C 0 0 0 0 0 0 1.6692 9.6438 0.6730 C 0 0 0 0 0 0 1.9376 8.2659 0.5602 C 0 0 0 0 0 0 2.9087 7.8042 -0.3534 C 0 0 0 0 0 0 3.6192 8.7336 -1.1419 C 0 0 0 0 0 0 3.2175 6.3220 -0.4687 C 0 0 0 0 0 0 2.1086 5.5122 -0.0988 O 0 0 0 0 0 0 2.2412 4.1396 -0.1482 C 0 0 0 0 0 0 3.4375 3.4840 -0.5259 C 0 0 0 0 0 0 3.5094 2.0800 -0.5450 C 0 0 0 0 0 0 2.3908 1.2973 -0.1843 C 0 0 0 0 0 0 2.4073 -0.1776 -0.1803 C 0 0 0 0 0 0 1.2940 -0.8682 0.1755 C 0 0 0 0 0 0 0.0424 -0.1497 0.5827 C 0 0 0 0 0 0 -0.9914 -0.7181 0.9328 O 0 0 0 0 0 0 0.0867 1.2137 0.5593 O 0 0 0 0 0 0 1.1947 1.9415 0.1924 C 0 0 0 0 0 0 1.1174 3.3555 0.2044 C 0 0 0 0 0 0 -0.1846 4.0304 0.6123 C 0 0 0 0 0 0 1.2340 -2.3968 0.2207 C 0 0 0 0 0 0 1.0670 -3.0285 -1.1807 C 0 0 0 0 0 0 1.2145 -4.5511 -1.1743 C 0 0 0 0 0 0 1.5305 -5.1157 -0.1042 O 0 0 0 0 0 0 3.7164 -0.8495 -0.5942 C 0 0 0 0 0 0 5.1258 10.7517 -2.0861 H 0 0 0 0 0 0 3.6040 11.2456 -2.8399 H 0 0 0 0 0 0 4.1886 12.0738 -1.3907 H 0 0 0 0 0 0 2.1607 11.6224 -0.0306 H 0 0 0 0 0 0 0.9206 9.9907 1.3701 H 0 0 0 0 0 0 1.3946 7.5615 1.1743 H 0 0 0 0 0 0 4.3680 8.3825 -1.8371 H 0 0 0 0 0 0 4.0709 6.1083 0.1764 H 0 0 0 0 0 0 3.5050 6.1032 -1.4984 H 0 0 0 0 0 0 4.3225 4.0332 -0.8065 H 0 0 0 0 0 0 4.4389 1.6178 -0.8394 H 0 0 0 0 0 0 -0.2676 4.0499 1.6986 H 0 0 0 0 0 0 -0.2514 5.0538 0.2446 H 0 0 0 0 0 0 -1.0441 3.4912 0.2134 H 0 0 0 0 0 0 2.1358 -2.7730 0.7033 H 0 0 0 0 0 0 0.4273 -2.7481 0.8653 H 0 0 0 0 0 0 0.0861 -2.7855 -1.5879 H 0 0 0 0 0 0 1.8048 -2.6365 -1.8786 H 0 0 0 0 0 0 3.9846 -0.5573 -1.6094 H 0 0 0 0 0 0 4.5222 -0.5597 0.0798 H 0 0 0 0 0 0 3.6733 -1.9372 -0.5875 H 0 0 0 0 0 0 1.0310 -5.1230 -2.2692 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M CHG 1 48 -1 M END > ZINC02095503 > 12.7666 > 0.000108868 > 1 > ZINC02095503-88 $$$$ ZINC02103399 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 10.9489 1.5984 -2.3636 C 0 0 0 0 0 0 9.6997 2.4532 -2.1164 C 0 0 0 0 0 0 9.0759 2.2083 -0.7355 C 0 0 0 0 0 0 7.8207 3.0679 -0.5071 C 0 0 0 0 0 0 7.2135 2.7821 0.7439 O 0 0 0 0 0 0 7.6418 3.3746 1.8709 C 0 0 0 0 0 0 8.6900 4.0248 1.9361 O 0 0 0 0 0 0 6.7890 3.0650 3.0219 C 0 0 0 0 0 0 7.3142 2.6451 4.2942 C 0 0 0 0 0 0 6.3283 2.3637 5.2030 C 0 0 0 0 0 0 4.7467 2.6217 4.5402 S 0 0 0 0 0 0 5.4046 3.1369 2.9972 C 0 0 0 0 0 0 4.6147 3.6039 1.9898 N 0 0 0 0 0 0 3.3326 3.3266 1.7125 C 0 0 0 0 0 0 2.7019 2.4175 2.2607 O 0 0 0 0 0 0 2.6331 4.2402 0.6744 C 0 0 2 0 0 0 2.8923 5.2646 0.9466 H 0 0 0 0 0 0 1.0915 4.1164 0.8035 C 0 0 0 0 0 0 0.3395 5.0161 -0.1859 C 0 0 0 0 0 0 0.7504 4.6843 -1.6236 C 0 0 0 0 0 0 2.2644 4.8582 -1.8030 C 0 0 0 0 0 0 3.0917 4.0117 -0.8048 C 0 0 1 0 0 0 2.9570 2.9569 -1.0459 H 0 0 0 0 0 0 4.5770 4.3385 -1.0533 C 0 0 0 0 0 0 5.1985 4.9992 -0.1887 O 0 0 0 0 0 0 6.5355 1.8766 6.5977 C 0 0 0 0 0 0 7.9547 1.3182 6.7943 C 0 0 0 0 0 0 9.0098 2.2401 6.1539 C 0 0 0 0 0 0 8.7714 2.4554 4.6435 C 0 0 0 0 0 0 11.7236 1.8116 -1.6266 H 0 0 0 0 0 0 10.7144 0.5350 -2.3085 H 0 0 0 0 0 0 11.3645 1.7970 -3.3516 H 0 0 0 0 0 0 8.9570 2.2469 -2.8889 H 0 0 0 0 0 0 9.9545 3.5093 -2.2151 H 0 0 0 0 0 0 9.8122 2.4198 0.0400 H 0 0 0 0 0 0 8.8070 1.1565 -0.6354 H 0 0 0 0 0 0 7.0954 2.8419 -1.2866 H 0 0 0 0 0 0 8.0441 4.1328 -0.5907 H 0 0 0 0 0 0 5.0380 4.2177 1.2734 H 0 0 0 0 0 0 0.7863 4.3581 1.8225 H 0 0 0 0 0 0 0.7928 3.0805 0.6343 H 0 0 0 0 0 0 0.5549 6.0634 0.0299 H 0 0 0 0 0 0 -0.7358 4.8845 -0.0650 H 0 0 0 0 0 0 0.2186 5.3278 -2.3247 H 0 0 0 0 0 0 0.4692 3.6584 -1.8645 H 0 0 0 0 0 0 2.5252 5.9111 -1.6833 H 0 0 0 0 0 0 2.5453 4.5950 -2.8242 H 0 0 0 0 0 0 6.3694 2.7059 7.2858 H 0 0 0 0 0 0 5.7943 1.1157 6.8445 H 0 0 0 0 0 0 8.1583 1.1680 7.8547 H 0 0 0 0 0 0 8.0192 0.3366 6.3228 H 0 0 0 0 0 0 8.9627 3.2085 6.6539 H 0 0 0 0 0 0 10.0163 1.8572 6.3230 H 0 0 0 0 0 0 9.3639 3.3099 4.3160 H 0 0 0 0 0 0 9.1565 1.5947 4.0959 H 0 0 0 0 0 0 5.0713 3.9353 -2.1258 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC02103399 > 16_R_14_22_18_17 > 22_R_24_16_21_23 > -5.41825 > 8.68673e-05 > 1 > 16_R_14_22_18_17 > 22_R_24_16_21_23 > 16_R_14_22_18_17 > 22_R_24_16_21_23 > ZINC02103399-89 $$$$ ZINC02103401 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.1561 -7.0785 -1.9008 C 0 0 0 0 0 0 4.4565 -5.9736 -2.9212 C 0 0 0 0 0 0 4.0115 -4.5851 -2.4415 C 0 0 0 0 0 0 4.3264 -3.4880 -3.4730 C 0 0 0 0 0 0 3.9734 -2.2012 -2.9886 O 0 0 0 0 0 0 2.7177 -1.7401 -3.1051 C 0 0 0 0 0 0 1.7647 -2.4508 -3.4413 O 0 0 0 0 0 0 2.5909 -0.3439 -2.6784 C 0 0 0 0 0 0 1.5216 0.1143 -1.8325 C 0 0 0 0 0 0 1.6127 1.4500 -1.5430 C 0 0 0 0 0 0 2.9867 2.1819 -2.3072 S 0 0 0 0 0 0 3.4678 0.6648 -3.0474 C 0 0 0 0 0 0 4.5101 0.5838 -3.9215 N 0 0 0 0 0 0 5.6137 1.3408 -4.0021 C 0 0 0 0 0 0 5.9480 2.1453 -3.1269 O 0 0 0 0 0 0 6.4644 1.1962 -5.2894 C 0 0 1 0 0 0 5.7612 1.2215 -6.1234 H 0 0 0 0 0 0 7.4013 2.4227 -5.4532 C 0 0 0 0 0 0 8.2570 2.3497 -6.7245 C 0 0 0 0 0 0 9.1005 1.0713 -6.7242 C 0 0 0 0 0 0 8.1988 -0.1665 -6.6273 C 0 0 0 0 0 0 7.2703 -0.1420 -5.3885 C 0 0 2 0 0 0 7.8821 -0.2405 -4.4914 H 0 0 0 0 0 0 6.3821 -1.3991 -5.4614 C 0 0 0 0 0 0 5.1632 -1.2584 -5.7163 O 0 0 0 0 0 0 0.6711 2.2268 -0.6847 C 0 0 0 0 0 0 -0.6461 1.4660 -0.4547 C 0 0 0 0 0 0 -0.3891 -0.0239 -0.1570 C 0 0 0 0 0 0 0.3889 -0.7241 -1.2916 C 0 0 0 0 0 0 4.6697 -6.8919 -0.9573 H 0 0 0 0 0 0 3.0873 -7.1448 -1.6957 H 0 0 0 0 0 0 4.4854 -8.0489 -2.2728 H 0 0 0 0 0 0 3.9624 -6.2048 -3.8658 H 0 0 0 0 0 0 5.5265 -5.9548 -3.1350 H 0 0 0 0 0 0 4.5126 -4.3426 -1.5041 H 0 0 0 0 0 0 2.9418 -4.5967 -2.2323 H 0 0 0 0 0 0 3.8380 -3.6854 -4.4287 H 0 0 0 0 0 0 5.3972 -3.4879 -3.6674 H 0 0 0 0 0 0 4.5240 -0.1912 -4.6057 H 0 0 0 0 0 0 6.8103 3.3395 -5.4622 H 0 0 0 0 0 0 8.0622 2.4956 -4.5879 H 0 0 0 0 0 0 8.9045 3.2243 -6.7876 H 0 0 0 0 0 0 7.6133 2.3701 -7.6048 H 0 0 0 0 0 0 9.7960 1.0835 -5.8841 H 0 0 0 0 0 0 9.7045 1.0191 -7.6302 H 0 0 0 0 0 0 8.8143 -1.0674 -6.6036 H 0 0 0 0 0 0 7.5909 -0.2437 -7.5304 H 0 0 0 0 0 0 0.4704 3.2008 -1.1319 H 0 0 0 0 0 0 1.1533 2.4201 0.2739 H 0 0 0 0 0 0 -1.2586 1.5374 -1.3546 H 0 0 0 0 0 0 -1.2174 1.9331 0.3477 H 0 0 0 0 0 0 0.1953 -0.0930 0.7614 H 0 0 0 0 0 0 -1.3249 -0.5494 0.0341 H 0 0 0 0 0 0 0.7570 -1.6860 -0.9330 H 0 0 0 0 0 0 -0.2995 -0.9527 -2.1061 H 0 0 0 0 0 0 6.9447 -2.4980 -5.2795 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC02103401 > 16_S_14_22_18_17 > 22_S_24_16_21_23 > -5.62963 > 0.000145434 > 1 > 16_S_14_22_18_17 > 22_S_24_16_21_23 > 16_S_14_22_18_17 > 22_S_24_16_21_23 > ZINC02103401-90 $$$$ ZINC02108988 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 3.8565 -6.8959 -3.1149 C 0 0 0 0 0 0 4.1236 -5.6011 -3.8923 C 0 0 0 0 0 0 3.7638 -4.3422 -3.0913 C 0 0 0 0 0 0 4.0453 -3.0532 -3.8828 C 0 0 0 0 0 0 3.7791 -1.8946 -3.1073 O 0 0 0 0 0 0 2.5333 -1.3988 -3.0096 C 0 0 0 0 0 0 1.5320 -2.0054 -3.4041 O 0 0 0 0 0 0 2.4903 -0.1278 -2.2802 C 0 0 0 0 0 0 1.4995 0.1601 -1.2779 C 0 0 0 0 0 0 1.6665 1.3955 -0.7100 C 0 0 0 0 0 0 3.0177 2.2412 -1.3934 S 0 0 0 0 0 0 3.3821 0.9143 -2.4823 C 0 0 0 0 0 0 4.3587 1.0005 -3.4277 N 0 0 0 0 0 0 5.5061 1.6926 -3.4054 C 0 0 0 0 0 0 5.9209 2.2802 -2.4017 O 0 0 0 0 0 0 6.2959 1.7677 -4.7394 C 0 0 1 0 0 0 5.5867 2.1428 -5.4786 H 0 0 0 0 0 0 7.4717 2.7740 -4.6716 C 0 0 0 0 0 0 8.7087 2.2245 -3.9621 C 0 0 0 0 0 0 8.8917 0.8966 -3.7514 C 0 0 0 0 0 0 7.9151 -0.1541 -4.2718 C 0 0 0 0 0 0 6.8753 0.4215 -5.2562 C 0 0 1 0 0 0 7.3989 0.6370 -6.1874 H 0 0 0 0 0 0 5.8310 -0.6326 -5.6638 C 0 0 0 0 0 0 4.6300 -0.2844 -5.7257 O 0 0 0 0 0 0 10.0701 0.2981 -3.0011 C 0 0 0 0 0 0 9.6817 3.3076 -3.5250 C 0 0 0 0 0 0 0.8173 1.9880 0.3644 C 0 0 0 0 0 0 -0.5134 1.2314 0.5179 C 0 0 0 0 0 0 -0.3013 -0.2939 0.4625 C 0 0 0 0 0 0 0.3702 -0.7463 -0.8519 C 0 0 0 0 0 0 4.4418 -6.9302 -2.1957 H 0 0 0 0 0 0 2.8031 -6.9839 -2.8475 H 0 0 0 0 0 0 4.1230 -7.7680 -3.7122 H 0 0 0 0 0 0 3.5557 -5.6107 -4.8237 H 0 0 0 0 0 0 5.1756 -5.5575 -4.1792 H 0 0 0 0 0 0 4.3372 -4.3203 -2.1644 H 0 0 0 0 0 0 2.7115 -4.3782 -2.8092 H 0 0 0 0 0 0 3.4840 -3.0261 -4.8184 H 0 0 0 0 0 0 5.0997 -3.0343 -4.1525 H 0 0 0 0 0 0 4.2623 0.4331 -4.2875 H 0 0 0 0 0 0 7.7614 3.0693 -5.6797 H 0 0 0 0 0 0 7.1476 3.6878 -4.1715 H 0 0 0 0 0 0 8.4743 -0.9484 -4.7681 H 0 0 0 0 0 0 7.4097 -0.6170 -3.4230 H 0 0 0 0 0 0 10.5939 1.0158 -2.3741 H 0 0 0 0 0 0 9.7164 -0.4944 -2.3412 H 0 0 0 0 0 0 10.7776 -0.1395 -3.7049 H 0 0 0 0 0 0 9.7944 4.0447 -4.3198 H 0 0 0 0 0 0 9.2930 3.8162 -2.6426 H 0 0 0 0 0 0 10.6770 2.9309 -3.3011 H 0 0 0 0 0 0 0.6296 3.0420 0.1576 H 0 0 0 0 0 0 1.3691 1.9507 1.3041 H 0 0 0 0 0 0 -1.1796 1.5170 -0.2973 H 0 0 0 0 0 0 -1.0106 1.5245 1.4427 H 0 0 0 0 0 0 0.3384 -0.5806 1.2981 H 0 0 0 0 0 0 -1.2442 -0.8229 0.6017 H 0 0 0 0 0 0 0.7197 -1.7733 -0.7403 H 0 0 0 0 0 0 -0.3793 -0.7704 -1.6439 H 0 0 0 0 0 0 6.2457 -1.7838 -5.9101 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 60 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC02108988 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > -16.3981 > 7.5847e-05 > 1 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > ZINC02108988-91 $$$$ ZINC02108994 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -4.0810 10.8545 4.0475 C 0 0 0 0 0 0 -3.8715 9.5472 3.2733 C 0 0 0 0 0 0 -3.0792 8.5036 4.0729 C 0 0 0 0 0 0 -2.8721 7.2023 3.2787 C 0 0 0 0 0 0 -2.0765 6.2718 3.9971 O 0 0 0 0 0 0 -2.6244 5.4586 4.9173 C 0 0 0 0 0 0 -3.7771 5.5970 5.3388 O 0 0 0 0 0 0 -1.6657 4.4790 5.4382 C 0 0 0 0 0 0 -1.5159 4.1987 6.8420 C 0 0 0 0 0 0 -0.5221 3.2895 7.0935 C 0 0 0 0 0 0 0.2360 2.7408 5.6335 S 0 0 0 0 0 0 -0.8074 3.7402 4.6384 C 0 0 0 0 0 0 -0.7788 3.6902 3.2774 N 0 0 0 0 0 0 0.2406 3.4050 2.4553 C 0 0 0 0 0 0 1.4035 3.2621 2.8449 O 0 0 0 0 0 0 -0.1128 3.2089 0.9567 C 0 0 2 0 0 0 -0.9037 2.4576 0.9380 H 0 0 0 0 0 0 1.0779 2.6495 0.1399 C 0 0 0 0 0 0 2.1263 3.7039 -0.2159 C 0 0 0 0 0 0 1.8396 5.0314 -0.2218 C 0 0 0 0 0 0 0.4625 5.5684 0.1605 C 0 0 0 0 0 0 -0.6232 4.4735 0.2133 C 0 0 2 0 0 0 -0.8299 4.1765 -0.8147 H 0 0 0 0 0 0 -1.9712 5.0284 0.7070 C 0 0 0 0 0 0 -2.6385 4.3367 1.5094 O 0 0 0 0 0 0 2.8330 6.1346 -0.5538 C 0 0 0 0 0 0 3.4739 3.1021 -0.5864 C 0 0 0 0 0 0 -0.0938 2.8097 8.4395 C 0 0 0 0 0 0 -0.5904 3.7444 9.5548 C 0 0 0 0 0 0 -2.0611 4.1447 9.3319 C 0 0 0 0 0 0 -2.2879 4.8391 7.9713 C 0 0 0 0 0 0 -4.6458 11.5712 3.4510 H 0 0 0 0 0 0 -4.6335 10.6803 4.9711 H 0 0 0 0 0 0 -3.1273 11.3149 4.3066 H 0 0 0 0 0 0 -3.3507 9.7559 2.3374 H 0 0 0 0 0 0 -4.8397 9.1288 2.9943 H 0 0 0 0 0 0 -3.6006 8.2862 5.0051 H 0 0 0 0 0 0 -2.1053 8.9110 4.3449 H 0 0 0 0 0 0 -2.3479 7.4385 2.3542 H 0 0 0 0 0 0 -3.8237 6.7520 2.9908 H 0 0 0 0 0 0 -1.6361 3.9479 2.7585 H 0 0 0 0 0 0 1.5496 1.8382 0.6959 H 0 0 0 0 0 0 0.7147 2.2059 -0.7868 H 0 0 0 0 0 0 0.5365 6.0705 1.1262 H 0 0 0 0 0 0 0.1578 6.3297 -0.5588 H 0 0 0 0 0 0 2.3611 6.8738 -1.2011 H 0 0 0 0 0 0 3.1395 6.6390 0.3625 H 0 0 0 0 0 0 3.7225 5.7911 -1.0739 H 0 0 0 0 0 0 4.2802 3.8261 -0.6595 H 0 0 0 0 0 0 3.7742 2.3837 0.1766 H 0 0 0 0 0 0 3.3966 2.5746 -1.5367 H 0 0 0 0 0 0 0.9924 2.7206 8.4790 H 0 0 0 0 0 0 -0.4930 1.8073 8.5965 H 0 0 0 0 0 0 0.0191 4.6491 9.5586 H 0 0 0 0 0 0 -0.4562 3.2747 10.5294 H 0 0 0 0 0 0 -2.4191 4.7812 10.1412 H 0 0 0 0 0 0 -2.6678 3.2387 9.3640 H 0 0 0 0 0 0 -1.9928 5.8857 8.0519 H 0 0 0 0 0 0 -3.3569 4.8435 7.7576 H 0 0 0 0 0 0 -2.3240 6.1454 0.2760 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 60 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC02108994 > 16_R_14_22_18_17 > 22_S_24_16_21_23 > -15.8621 > 7.94238e-05 > 1 > 16_R_14_22_18_17 > 22_S_24_16_21_23 > 16_R_14_22_18_17 > 22_S_24_16_21_23 > ZINC02108994-92 $$$$ ZINC02109063 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.5890 3.4281 -2.4809 C 0 0 0 0 0 0 -3.1325 3.0040 -2.2626 C 0 0 0 0 0 0 -2.9816 2.0106 -1.0996 C 0 0 0 0 0 0 -1.6317 1.6000 -0.9574 O 0 0 0 0 0 0 -0.7868 2.2715 -0.1570 C 0 0 0 0 0 0 -1.0443 3.3959 0.2858 O 0 0 0 0 0 0 0.4915 1.5805 0.0528 C 0 0 0 0 0 0 1.6884 2.2932 0.3778 C 0 0 0 0 0 0 2.7702 1.5106 0.5216 C 0 0 0 0 0 0 2.4192 -0.1621 0.2827 S 0 0 0 0 0 0 0.7103 0.2044 -0.0142 C 0 0 0 0 0 0 -0.2299 -0.7622 -0.2242 N 0 0 0 0 0 0 -0.0979 -2.0810 -0.4407 C 0 0 0 0 0 0 0.9879 -2.6473 -0.5940 O 0 0 0 0 0 0 -1.4164 -2.8799 -0.6130 C 0 0 1 0 0 0 -1.9957 -2.3361 -1.3606 H 0 0 0 0 0 0 -1.1839 -4.3077 -1.1664 C 0 0 0 0 0 0 -0.7209 -5.3109 -0.1113 C 0 0 0 0 0 0 -0.8494 -5.0743 1.2182 C 0 0 0 0 0 0 -1.5301 -3.8221 1.7621 C 0 0 0 0 0 0 -2.2724 -3.0117 0.6773 C 0 0 1 0 0 0 -3.1704 -3.5693 0.4128 H 0 0 0 0 0 0 -2.8099 -1.6763 1.2223 C 0 0 0 0 0 0 -2.8639 -0.7117 0.4265 O 0 0 0 0 0 0 -0.3543 -6.0078 2.3107 C 0 0 0 0 0 0 -0.1102 -6.5694 -0.7064 C 0 0 0 0 0 0 4.0238 2.2128 0.8454 C 0 0 0 0 0 0 3.5932 3.7006 0.7625 C 0 0 0 0 0 0 2.0457 3.7242 0.5915 C 0 0 0 0 0 0 -4.9916 3.9126 -1.5908 H 0 0 0 0 0 0 -4.6724 4.1285 -3.3117 H 0 0 0 0 0 0 -5.2174 2.5652 -2.7040 H 0 0 0 0 0 0 -2.5234 3.8877 -2.0707 H 0 0 0 0 0 0 -2.7447 2.5496 -3.1746 H 0 0 0 0 0 0 -3.5809 1.1215 -1.2969 H 0 0 0 0 0 0 -3.3587 2.4330 -0.1667 H 0 0 0 0 0 0 -1.2165 -0.4904 -0.0983 H 0 0 0 0 0 0 -2.1061 -4.6834 -1.6089 H 0 0 0 0 0 0 -0.4525 -4.2751 -1.9751 H 0 0 0 0 0 0 -2.2398 -4.1083 2.5394 H 0 0 0 0 0 0 -0.7791 -3.1971 2.2475 H 0 0 0 0 0 0 0.3856 -6.7257 1.9649 H 0 0 0 0 0 0 0.1208 -5.4242 3.0996 H 0 0 0 0 0 0 -1.1932 -6.5476 2.7493 H 0 0 0 0 0 0 -0.7104 -6.9068 -1.5512 H 0 0 0 0 0 0 0.8953 -6.3543 -1.0684 H 0 0 0 0 0 0 -0.0589 -7.3991 -0.0052 H 0 0 0 0 0 0 4.3592 1.9461 1.8480 H 0 0 0 0 0 0 4.8137 1.9695 0.1344 H 0 0 0 0 0 0 3.9206 4.2742 1.6297 H 0 0 0 0 0 0 4.0528 4.1536 -0.1164 H 0 0 0 0 0 0 1.5574 4.1092 1.4875 H 0 0 0 0 0 0 1.7405 4.3478 -0.2492 H 0 0 0 0 0 0 -3.1662 -1.6326 2.4170 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02109063 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > -3.25609 > 0.000106534 > 1 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > ZINC02109063-93 $$$$ ZINC02109065 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.9734 -0.9469 5.2552 C 0 0 0 0 0 0 -3.8820 -1.0072 4.1809 C 0 0 0 0 0 0 -4.1910 -0.1042 2.9756 C 0 0 0 0 0 0 -3.1330 -0.1548 2.0319 O 0 0 0 0 0 0 -3.0934 -1.1394 1.1044 C 0 0 0 0 0 0 -4.0192 -1.9420 0.9591 O 0 0 0 0 0 0 -1.8608 -1.1153 0.3129 C 0 0 0 0 0 0 -1.1694 0.0852 -0.0492 C 0 0 0 0 0 0 -0.0915 -0.1227 -0.8264 C 0 0 0 0 0 0 0.1705 -1.7941 -1.1816 S 0 0 0 0 0 0 -1.2146 -2.2403 -0.1932 C 0 0 0 0 0 0 -1.4931 -3.5590 -0.0454 N 0 0 0 0 0 0 -1.5872 -4.2296 1.1114 C 0 0 0 0 0 0 -1.5659 -3.6716 2.2145 O 0 0 0 0 0 0 -1.8257 -5.7546 1.0072 C 0 0 2 0 0 0 -2.5585 -5.8953 0.2108 H 0 0 0 0 0 0 -2.4510 -6.3046 2.3128 C 0 0 0 0 0 0 -2.5580 -7.8218 2.3696 C 0 0 0 0 0 0 -1.8912 -8.6259 1.5090 C 0 0 0 0 0 0 -0.9411 -8.0780 0.4537 C 0 0 0 0 0 0 -0.5704 -6.5904 0.6335 C 0 0 1 0 0 0 0.1522 -6.4998 1.4453 H 0 0 0 0 0 0 0.1352 -6.1304 -0.6532 C 0 0 0 0 0 0 -0.5646 -5.5761 -1.5328 O 0 0 0 0 0 0 -1.9996 -10.1421 1.4867 C 0 0 0 0 0 0 -3.4724 -8.3173 3.4789 C 0 0 0 0 0 0 0.6310 1.0894 -1.2479 C 0 0 0 0 0 0 -0.2886 2.2169 -0.7117 C 0 0 0 0 0 0 -1.3640 1.5436 0.1908 C 0 0 0 0 0 0 -5.9343 -1.2715 4.8548 H 0 0 0 0 0 0 -4.7260 -1.5989 6.0933 H 0 0 0 0 0 0 -5.0920 0.0653 5.6421 H 0 0 0 0 0 0 -3.7632 -2.0395 3.8455 H 0 0 0 0 0 0 -2.9244 -0.7187 4.6156 H 0 0 0 0 0 0 -4.2940 0.9283 3.3092 H 0 0 0 0 0 0 -5.1419 -0.3783 2.5159 H 0 0 0 0 0 0 -1.2461 -4.1923 -0.8234 H 0 0 0 0 0 0 -1.8610 -5.9950 3.1765 H 0 0 0 0 0 0 -3.4429 -5.8691 2.4391 H 0 0 0 0 0 0 -1.4021 -8.2312 -0.5238 H 0 0 0 0 0 0 -0.0223 -8.6662 0.4552 H 0 0 0 0 0 0 -1.1095 -10.5850 1.9333 H 0 0 0 0 0 0 -2.8780 -10.5233 2.0020 H 0 0 0 0 0 0 -2.0662 -10.4885 0.4551 H 0 0 0 0 0 0 -3.3218 -9.3648 3.7295 H 0 0 0 0 0 0 -3.2859 -7.7479 4.3896 H 0 0 0 0 0 0 -4.5146 -8.1708 3.1960 H 0 0 0 0 0 0 1.6182 1.1201 -0.7861 H 0 0 0 0 0 0 0.7493 1.1289 -2.3311 H 0 0 0 0 0 0 -0.7877 2.6920 -1.5568 H 0 0 0 0 0 0 0.2683 2.9938 -0.1877 H 0 0 0 0 0 0 -2.3715 1.8677 -0.0709 H 0 0 0 0 0 0 -1.1951 1.7825 1.2413 H 0 0 0 0 0 0 1.3559 -6.3679 -0.7459 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02109065 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > 4.23005 > 6.09679e-05 > 1 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > ZINC02109065-94 $$$$ ZINC02109067 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.1401 4.6909 -3.3954 C 0 0 0 0 0 0 -5.0802 3.4403 -2.5116 C 0 0 0 0 0 0 -5.7277 2.2157 -3.1786 C 0 0 0 0 0 0 -5.6925 1.0974 -2.3064 O 0 0 0 0 0 0 -4.5935 0.3097 -2.2519 C 0 0 0 0 0 0 -3.6468 0.4488 -3.0310 O 0 0 0 0 0 0 -4.6813 -0.7038 -1.1977 C 0 0 0 0 0 0 -5.9020 -1.3403 -0.8037 C 0 0 0 0 0 0 -5.7421 -2.2809 0.1443 C 0 0 0 0 0 0 -4.0953 -2.4698 0.6347 S 0 0 0 0 0 0 -3.6027 -1.1824 -0.4583 C 0 0 0 0 0 0 -2.2961 -0.8204 -0.4679 N 0 0 0 0 0 0 -1.8068 0.4067 -0.2412 C 0 0 0 0 0 0 -2.5260 1.4064 -0.1306 O 0 0 0 0 0 0 -0.2658 0.5415 -0.2187 C 0 0 1 0 0 0 0.1064 -0.0727 -1.0404 H 0 0 0 0 0 0 0.1634 2.0021 -0.5026 C 0 0 0 0 0 0 1.6518 2.2668 -0.3264 C 0 0 0 0 0 0 2.4690 1.3994 0.3152 C 0 0 0 0 0 0 1.9537 0.1192 0.9571 C 0 0 0 0 0 0 0.4174 0.0369 1.0823 C 0 0 2 0 0 0 0.0933 0.6744 1.9056 H 0 0 0 0 0 0 0.0610 -1.4098 1.4632 C 0 0 0 0 0 0 -0.2373 -2.1979 0.5355 O 0 0 0 0 0 0 3.9690 1.5874 0.4762 C 0 0 0 0 0 0 2.1022 3.5861 -0.9338 C 0 0 0 0 0 0 -6.9696 -2.9827 0.5562 C 0 0 0 0 0 0 -8.0137 -2.4217 -0.4435 C 0 0 0 0 0 0 -7.3333 -1.2501 -1.2107 C 0 0 0 0 0 0 -4.6713 5.5390 -2.8957 H 0 0 0 0 0 0 -4.6151 4.5293 -4.3374 H 0 0 0 0 0 0 -6.1702 4.9646 -3.6241 H 0 0 0 0 0 0 -5.5748 3.6403 -1.5604 H 0 0 0 0 0 0 -4.0386 3.2191 -2.2703 H 0 0 0 0 0 0 -5.2444 1.9882 -4.1300 H 0 0 0 0 0 0 -6.7717 2.4320 -3.4049 H 0 0 0 0 0 0 -1.5948 -1.5467 -0.2494 H 0 0 0 0 0 0 -0.1307 2.2644 -1.5195 H 0 0 0 0 0 0 -0.3625 2.6887 0.1623 H 0 0 0 0 0 0 2.3881 0.0145 1.9523 H 0 0 0 0 0 0 2.3250 -0.7227 0.3699 H 0 0 0 0 0 0 4.4774 0.6398 0.2963 H 0 0 0 0 0 0 4.3945 2.3075 -0.2186 H 0 0 0 0 0 0 4.1969 1.9032 1.4941 H 0 0 0 0 0 0 1.3767 4.3649 -0.6981 H 0 0 0 0 0 0 3.0630 3.9307 -0.5584 H 0 0 0 0 0 0 2.1614 3.4961 -2.0183 H 0 0 0 0 0 0 -6.8580 -4.0645 0.4780 H 0 0 0 0 0 0 -7.2212 -2.7299 1.5866 H 0 0 0 0 0 0 -8.2706 -3.2056 -1.1567 H 0 0 0 0 0 0 -8.9380 -2.1172 0.0478 H 0 0 0 0 0 0 -7.7551 -0.2908 -0.9092 H 0 0 0 0 0 0 -7.4560 -1.3483 -2.2895 H 0 0 0 0 0 0 0.1218 -1.7087 2.6724 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02109067 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > 4.23005 > 7.07966e-05 > 1 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > ZINC02109067-95 $$$$ ZINC02109068 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.4326 -5.0287 -5.2236 C 0 0 0 0 0 0 2.3598 -4.0735 -4.6891 C 0 0 0 0 0 0 2.1383 -4.2316 -3.1764 C 0 0 0 0 0 0 1.1058 -3.3712 -2.7241 O 0 0 0 0 0 0 1.3818 -2.1282 -2.2950 C 0 0 0 0 0 0 2.4700 -1.5808 -2.5021 O 0 0 0 0 0 0 0.2407 -1.4666 -1.6503 C 0 0 0 0 0 0 0.1156 -0.0421 -1.6185 C 0 0 0 0 0 0 -0.9941 0.3970 -1.0026 C 0 0 0 0 0 0 -1.9754 -0.8888 -0.4008 S 0 0 0 0 0 0 -0.8203 -2.0943 -0.9972 C 0 0 0 0 0 0 -0.9669 -3.4334 -0.7792 N 0 0 0 0 0 0 -2.0040 -4.1336 -0.2914 C 0 0 0 0 0 0 -3.1076 -3.6421 -0.0394 O 0 0 0 0 0 0 -1.7924 -5.6647 -0.1599 C 0 0 2 0 0 0 -1.4158 -5.9952 -1.1290 H 0 0 0 0 0 0 -3.1123 -6.4316 0.1022 C 0 0 0 0 0 0 -3.5798 -6.3772 1.5556 C 0 0 0 0 0 0 -2.7541 -6.0137 2.5685 C 0 0 0 0 0 0 -1.2778 -5.7006 2.3453 C 0 0 0 0 0 0 -0.7779 -6.0909 0.9374 C 0 0 2 0 0 0 -0.7082 -7.1779 0.9072 H 0 0 0 0 0 0 0.6653 -5.6179 0.6866 C 0 0 0 0 0 0 0.9722 -5.3090 -0.4870 O 0 0 0 0 0 0 -3.1791 -5.8853 4.0221 C 0 0 0 0 0 0 -5.0401 -6.7616 1.7315 C 0 0 0 0 0 0 -1.1613 1.8598 -0.9613 C 0 0 0 0 0 0 0.0354 2.3476 -1.8190 C 0 0 0 0 0 0 0.9242 1.1050 -2.1200 C 0 0 0 0 0 0 3.1564 -6.0676 -5.0401 H 0 0 0 0 0 0 3.5698 -4.9019 -6.2972 H 0 0 0 0 0 0 4.3922 -4.8480 -4.7382 H 0 0 0 0 0 0 1.4190 -4.2541 -5.2098 H 0 0 0 0 0 0 2.6474 -3.0457 -4.9116 H 0 0 0 0 0 0 3.0609 -4.0558 -2.6207 H 0 0 0 0 0 0 1.8387 -5.2563 -2.9550 H 0 0 0 0 0 0 -0.1283 -4.0213 -0.8979 H 0 0 0 0 0 0 -3.9004 -6.0401 -0.5426 H 0 0 0 0 0 0 -2.9886 -7.4782 -0.1746 H 0 0 0 0 0 0 -1.1148 -4.6357 2.5181 H 0 0 0 0 0 0 -0.6823 -6.2271 3.0922 H 0 0 0 0 0 0 -4.2552 -5.7991 4.1530 H 0 0 0 0 0 0 -2.8206 -6.7413 4.5931 H 0 0 0 0 0 0 -2.7387 -4.9850 4.4513 H 0 0 0 0 0 0 -5.2684 -7.6336 1.1190 H 0 0 0 0 0 0 -5.2996 -7.0193 2.7556 H 0 0 0 0 0 0 -5.6781 -5.9404 1.4046 H 0 0 0 0 0 0 -2.1217 2.1645 -1.3780 H 0 0 0 0 0 0 -1.0937 2.2198 0.0656 H 0 0 0 0 0 0 -0.3434 2.7474 -2.7601 H 0 0 0 0 0 0 0.5950 3.1459 -1.3312 H 0 0 0 0 0 0 1.8741 1.1634 -1.5874 H 0 0 0 0 0 0 1.1431 1.0117 -3.1841 H 0 0 0 0 0 0 1.4450 -5.5761 1.6594 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02109068 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > -3.25609 > 6.83648e-05 > 1 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > ZINC02109068-96 $$$$ ZINC02112279 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.7081 4.0340 -3.0662 C 0 0 0 0 0 0 5.2050 3.6789 -1.6622 C 0 0 0 0 0 0 3.9613 2.7785 -1.6931 C 0 0 0 0 0 0 3.4550 2.4213 -0.2884 C 0 0 0 0 0 0 2.2274 1.5332 -0.3363 C 0 0 0 0 0 0 0.9391 2.1052 -0.3525 C 0 0 0 0 0 0 -0.2007 1.2788 -0.3929 C 0 0 0 0 0 0 -0.0711 -0.1269 -0.4223 C 0 0 0 0 0 0 1.2228 -0.6923 -0.4007 C 0 0 0 0 0 0 2.3657 0.1306 -0.3607 C 0 0 0 0 0 0 -1.2685 -0.9774 -0.4733 C 0 0 0 0 0 0 -1.4712 -2.1572 -1.1640 C 0 0 0 0 0 0 -3.0685 -2.8091 -0.8893 S 0 0 0 0 0 0 -3.4228 -1.4310 0.1450 C 0 0 0 0 0 0 -2.4018 -0.5803 0.2470 N 0 0 0 0 0 0 -4.6304 -1.1615 0.8231 N 0 0 0 0 0 0 -5.7929 -1.8249 0.7564 C 0 0 0 0 0 0 -5.9794 -2.7915 0.0110 O 0 0 0 0 0 0 -6.9664 -1.2550 1.5968 C 0 0 1 0 0 0 -7.0080 -0.1918 1.3556 H 0 0 0 0 0 0 -8.3409 -1.8622 1.1998 C 0 0 0 0 0 0 -8.5919 -3.2213 1.8380 C 0 0 0 0 0 0 -7.9030 -3.6772 2.8994 C 0 0 0 0 0 0 -6.8034 -2.8830 3.5864 C 0 0 0 0 0 0 -6.7911 -1.4000 3.1399 C 0 0 1 0 0 0 -7.6514 -0.9174 3.6028 H 0 0 0 0 0 0 -5.5844 -0.6340 3.7143 C 0 0 0 0 0 0 -5.1151 0.2979 3.0212 O 0 0 0 0 0 0 -0.5320 -2.8779 -2.0749 C 0 0 0 0 0 0 4.9453 4.5665 -3.6353 H 0 0 0 0 0 0 6.5897 4.6734 -3.0139 H 0 0 0 0 0 0 5.9797 3.1387 -3.6263 H 0 0 0 0 0 0 4.9782 4.5970 -1.1184 H 0 0 0 0 0 0 6.0030 3.1822 -1.1086 H 0 0 0 0 0 0 4.1869 1.8610 -2.2384 H 0 0 0 0 0 0 3.1633 3.2759 -2.2464 H 0 0 0 0 0 0 3.2147 3.3286 0.2677 H 0 0 0 0 0 0 4.2378 1.9150 0.2779 H 0 0 0 0 0 0 0.8153 3.1779 -0.3275 H 0 0 0 0 0 0 -1.1863 1.7231 -0.3948 H 0 0 0 0 0 0 1.3408 -1.7647 -0.3977 H 0 0 0 0 0 0 3.3469 -0.3202 -0.3410 H 0 0 0 0 0 0 -4.6146 -0.4275 1.5462 H 0 0 0 0 0 0 -9.1440 -1.1905 1.5018 H 0 0 0 0 0 0 -8.4164 -1.9606 0.1162 H 0 0 0 0 0 0 -9.3697 -3.8280 1.4001 H 0 0 0 0 0 0 -8.1103 -4.6585 3.2987 H 0 0 0 0 0 0 -5.8419 -3.3527 3.3747 H 0 0 0 0 0 0 -6.9439 -2.9371 4.6666 H 0 0 0 0 0 0 0.1250 -3.5374 -1.5083 H 0 0 0 0 0 0 -1.0786 -3.4873 -2.7947 H 0 0 0 0 0 0 0.0844 -2.1762 -2.6370 H 0 0 0 0 0 0 -5.1463 -0.9893 4.8274 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC02112279 > 19_S_17_25_21_20 > 25_R_27_19_24_26 > -27.3378 > 8.26605e-05 > 1 > 19_S_17_25_21_20 > 25_R_27_19_24_26 > 19_S_17_25_21_20 > 25_R_27_19_24_26 > ZINC02112279-97 $$$$ ZINC02112285 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.1763 10.5735 1.6693 C 0 0 0 0 0 0 0.8632 9.7043 2.3864 C 0 0 0 0 0 0 0.8534 8.2499 1.8929 C 0 0 0 0 0 0 1.8923 7.3748 2.6084 C 0 0 0 0 0 0 1.8673 5.9436 2.1092 C 0 0 0 0 0 0 2.6706 5.5580 1.0168 C 0 0 0 0 0 0 2.6349 4.2305 0.5464 C 0 0 0 0 0 0 1.8005 3.2710 1.1608 C 0 0 0 0 0 0 0.9924 3.6679 2.2486 C 0 0 0 0 0 0 1.0246 4.9942 2.7217 C 0 0 0 0 0 0 1.7633 1.8819 0.6820 C 0 0 0 0 0 0 2.7973 1.0921 0.2164 C 0 0 0 0 0 0 2.2444 -0.4955 -0.2585 S 0 0 0 0 0 0 0.6139 -0.0402 0.2197 C 0 0 0 0 0 0 0.5375 1.2048 0.6893 N 0 0 0 0 0 0 -0.5465 -0.8409 0.1635 N 0 0 0 0 0 0 -0.6538 -2.1359 -0.1642 C 0 0 0 0 0 0 0.3176 -2.8495 -0.4325 O 0 0 0 0 0 0 -2.0749 -2.7549 -0.0910 C 0 0 2 0 0 0 -2.4641 -2.4759 0.8894 H 0 0 0 0 0 0 -2.0579 -4.3080 -0.1446 C 0 0 0 0 0 0 -1.9354 -4.8480 -1.5627 C 0 0 0 0 0 0 -2.1892 -4.1101 -2.6583 C 0 0 0 0 0 0 -2.6357 -2.6578 -2.6032 C 0 0 0 0 0 0 -3.0668 -2.2354 -1.1768 C 0 0 2 0 0 0 -4.0287 -2.7072 -0.9784 H 0 0 0 0 0 0 -3.3694 -0.7276 -1.0878 C 0 0 0 0 0 0 -3.1364 -0.1604 0.0044 O 0 0 0 0 0 0 4.2481 1.4282 0.0993 C 0 0 0 0 0 0 -1.1855 10.1907 1.8258 H 0 0 0 0 0 0 -0.1494 11.5990 2.0383 H 0 0 0 0 0 0 0.0066 10.6019 0.5946 H 0 0 0 0 0 0 0.6718 9.7274 3.4601 H 0 0 0 0 0 0 1.8548 10.1343 2.2398 H 0 0 0 0 0 0 1.0410 8.2263 0.8184 H 0 0 0 0 0 0 -0.1393 7.8208 2.0385 H 0 0 0 0 0 0 1.7104 7.3787 3.6839 H 0 0 0 0 0 0 2.8930 7.7844 2.4652 H 0 0 0 0 0 0 3.3075 6.2801 0.5277 H 0 0 0 0 0 0 3.2382 3.9525 -0.3037 H 0 0 0 0 0 0 0.3365 2.9469 2.7162 H 0 0 0 0 0 0 0.3905 5.2772 3.5491 H 0 0 0 0 0 0 -1.4545 -0.3693 0.2863 H 0 0 0 0 0 0 -1.2374 -4.7021 0.4563 H 0 0 0 0 0 0 -2.9740 -4.7042 0.2927 H 0 0 0 0 0 0 -1.6318 -5.8785 -1.6663 H 0 0 0 0 0 0 -2.0664 -4.5399 -3.6409 H 0 0 0 0 0 0 -3.4677 -2.5125 -3.2933 H 0 0 0 0 0 0 -1.8229 -2.0234 -2.9593 H 0 0 0 0 0 0 4.8607 0.5273 0.1377 H 0 0 0 0 0 0 4.4524 1.9321 -0.8451 H 0 0 0 0 0 0 4.5665 2.0789 0.9139 H 0 0 0 0 0 0 -3.8215 -0.1642 -2.1053 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC02112285 > 19_R_17_25_21_20 > 25_S_27_19_24_26 > -27.3118 > 8.40645e-05 > 1 > 19_R_17_25_21_20 > 25_S_27_19_24_26 > 19_R_17_25_21_20 > 25_S_27_19_24_26 > ZINC02112285-98 $$$$ ZINC02115167 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 5.5331 5.2845 -1.2634 C 0 0 0 0 0 0 6.9675 5.1016 -0.7848 C 0 0 0 0 0 0 7.5067 3.9118 -0.4094 C 0 0 0 0 0 0 8.9557 3.7712 0.1350 C 0 0 2 0 0 0 9.5888 5.1905 0.4062 C 0 0 2 0 0 0 9.0935 5.6060 1.2830 H 0 0 0 0 0 0 9.2572 6.1871 -0.7113 C 0 0 0 0 0 0 7.7472 6.4053 -0.7841 C 0 0 0 0 0 0 11.0826 5.2217 0.7543 C 0 0 0 0 0 0 12.0554 5.1690 -0.1733 C 0 0 0 0 0 0 11.4202 5.3795 2.2274 C 0 0 0 0 0 0 9.7674 3.0094 -0.9422 C 0 0 0 0 0 0 9.0300 2.9168 1.4484 C 0 0 0 0 0 0 8.1466 3.3405 2.6571 C 0 0 0 0 0 0 6.7843 2.6457 2.7237 C 0 0 0 0 0 0 6.7209 1.4380 2.4021 O 0 0 0 0 0 0 6.6916 2.6220 -0.5135 C 0 0 0 0 0 0 6.3511 2.3194 -1.8645 O 0 0 0 0 0 0 5.5629 1.2094 -2.0812 C 0 0 0 0 0 0 5.0986 0.3478 -1.0533 C 0 0 0 0 0 0 4.2952 -0.7650 -1.3647 C 0 0 0 0 0 0 3.9496 -1.0277 -2.7031 C 0 0 0 0 0 0 3.1212 -2.1630 -3.0874 C 0 0 0 0 0 0 2.8128 -2.3823 -4.3766 C 0 0 0 0 0 0 3.2979 -1.4869 -5.4537 C 0 0 0 0 0 0 3.0204 -1.6835 -6.6350 O 0 0 0 0 0 0 4.0753 -0.4263 -5.0561 O 0 0 0 0 0 0 4.4037 -0.1829 -3.7366 C 0 0 0 0 0 0 5.2071 0.9297 -3.4166 C 0 0 0 0 0 0 5.0377 6.0416 -0.6557 H 0 0 0 0 0 0 5.5236 5.6164 -2.3010 H 0 0 0 0 0 0 4.9292 4.3813 -1.2006 H 0 0 0 0 0 0 9.6235 5.8285 -1.6724 H 0 0 0 0 0 0 9.7490 7.1429 -0.5279 H 0 0 0 0 0 0 7.5098 6.9747 -1.6829 H 0 0 0 0 0 0 7.4083 6.9985 0.0662 H 0 0 0 0 0 0 11.8223 5.0762 -1.2232 H 0 0 0 0 0 0 13.0979 5.2146 0.1024 H 0 0 0 0 0 0 10.9429 4.6113 2.8337 H 0 0 0 0 0 0 12.4946 5.3242 2.4020 H 0 0 0 0 0 0 11.0690 6.3472 2.5857 H 0 0 0 0 0 0 9.8138 3.5601 -1.8806 H 0 0 0 0 0 0 10.7868 2.8062 -0.6176 H 0 0 0 0 0 0 9.3225 2.0404 -1.1685 H 0 0 0 0 0 0 8.8560 1.8636 1.2329 H 0 0 0 0 0 0 10.0620 2.8952 1.7883 H 0 0 0 0 0 0 8.6568 3.0690 3.5799 H 0 0 0 0 0 0 7.9955 4.4165 2.7022 H 0 0 0 0 0 0 5.7905 2.7382 0.0902 H 0 0 0 0 0 0 7.2399 1.7716 -0.1190 H 0 0 0 0 0 0 5.3446 0.5176 -0.0119 H 0 0 0 0 0 0 3.9518 -1.4067 -0.5667 H 0 0 0 0 0 0 2.7625 -2.8209 -2.3100 H 0 0 0 0 0 0 2.1989 -3.2226 -4.6625 H 0 0 0 0 0 0 5.5576 1.5817 -4.2023 H 0 0 0 0 0 0 5.8152 3.3426 3.0883 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 56 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 19 29 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 28 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC02115167 > 4_R_3_5_13_12 > 5_R_4_9_7_6 > 6.41065 > 6.30366e-05 > 1 > 4_R_3_5_13_12 > 5_R_4_9_7_6 > 4_R_3_5_13_12 > 5_R_4_9_7_6 > ZINC02115167-99 $$$$ ZINC02115169 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -3.8697 -0.4983 -0.8870 C 0 0 0 0 0 0 -2.6413 0.3668 -0.6306 C 0 0 0 0 0 0 -2.4176 1.0664 0.5144 C 0 0 0 0 0 0 -1.1262 1.9010 0.7597 C 0 0 2 0 0 0 -0.0147 1.4512 -0.2627 C 0 0 1 0 0 0 0.2377 0.4242 0.0087 H 0 0 0 0 0 0 -0.5490 1.3600 -1.6989 C 0 0 0 0 0 0 -1.6745 0.3350 -1.8032 C 0 0 0 0 0 0 1.3246 2.2046 -0.2087 C 0 0 0 0 0 0 2.3494 1.7583 0.5384 C 0 0 0 0 0 0 1.4908 3.4472 -1.0744 C 0 0 0 0 0 0 -0.5690 1.6234 2.1827 C 0 0 0 0 0 0 -1.4067 3.4325 0.6124 C 0 0 0 0 0 0 -2.5598 4.0622 1.4289 C 0 0 0 0 0 0 -2.6630 5.5785 1.2582 C 0 0 0 0 0 0 -1.8841 6.1493 0.4639 O 0 0 0 0 0 0 -3.4406 1.0192 1.6523 C 0 0 0 0 0 0 -3.4413 -0.2573 2.2850 O 0 0 0 0 0 0 -4.3298 -0.4710 3.3163 C 0 0 0 0 0 0 -5.2146 0.5133 3.8263 C 0 0 0 0 0 0 -6.0877 0.2059 4.8872 C 0 0 0 0 0 0 -6.0854 -1.0859 5.4454 C 0 0 0 0 0 0 -6.9643 -1.4643 6.5444 C 0 0 0 0 0 0 -6.9338 -2.7088 7.0505 C 0 0 0 0 0 0 -6.0136 -3.7413 6.5172 C 0 0 0 0 0 0 -5.9834 -4.8819 6.9733 O 0 0 0 0 0 0 -5.1981 -3.3497 5.4831 O 0 0 0 0 0 0 -5.2132 -2.0763 4.9491 C 0 0 0 0 0 0 -4.3413 -1.7596 3.8886 C 0 0 0 0 0 0 -4.4400 -0.0920 -1.7224 H 0 0 0 0 0 0 -3.5596 -1.5096 -1.1495 H 0 0 0 0 0 0 -4.5446 -0.5837 -0.0381 H 0 0 0 0 0 0 -0.9107 2.3317 -2.0345 H 0 0 0 0 0 0 0.2496 1.0809 -2.3868 H 0 0 0 0 0 0 -2.2209 0.4947 -2.7333 H 0 0 0 0 0 0 -1.2503 -0.6681 -1.8551 H 0 0 0 0 0 0 3.2959 2.2771 0.5606 H 0 0 0 0 0 0 2.2541 0.8685 1.1428 H 0 0 0 0 0 0 0.6811 4.1619 -0.9388 H 0 0 0 0 0 0 2.4197 3.9682 -0.8434 H 0 0 0 0 0 0 1.5189 3.1774 -2.1295 H 0 0 0 0 0 0 0.3637 2.1573 2.3578 H 0 0 0 0 0 0 -1.2301 1.9497 2.9820 H 0 0 0 0 0 0 -0.3771 0.5610 2.3340 H 0 0 0 0 0 0 -0.5046 3.9784 0.8883 H 0 0 0 0 0 0 -1.5947 3.6764 -0.4323 H 0 0 0 0 0 0 -3.5216 3.6592 1.1192 H 0 0 0 0 0 0 -2.4337 3.8763 2.4937 H 0 0 0 0 0 0 -3.2581 1.7824 2.4007 H 0 0 0 0 0 0 -4.4261 1.2396 1.2400 H 0 0 0 0 0 0 -5.2415 1.5163 3.4254 H 0 0 0 0 0 0 -6.7527 0.9679 5.2667 H 0 0 0 0 0 0 -7.6384 -0.7204 6.9420 H 0 0 0 0 0 0 -7.5834 -2.9903 7.8651 H 0 0 0 0 0 0 -3.6695 -2.5132 3.5056 H 0 0 0 0 0 0 -3.5480 6.1397 1.9381 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 56 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 19 29 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 28 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC02115169 > 4_R_3_5_13_12 > 5_S_4_9_7_6 > 12.4509 > 7.58269e-05 > 1 > 4_R_3_5_13_12 > 5_S_4_9_7_6 > 4_R_3_5_13_12 > 5_S_4_9_7_6 > ZINC02115169-100 $$$$ ZINC02115171 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.9961 0.1202 -0.5089 C 0 0 0 0 0 0 -4.4907 0.4002 -0.4072 C 0 0 0 0 0 0 -5.0591 1.6212 -0.5996 C 0 0 0 0 0 0 -6.5859 1.8752 -0.4416 C 0 0 1 0 0 0 -7.2143 0.7014 0.4000 C 0 0 2 0 0 0 -6.7727 0.7619 1.3966 H 0 0 0 0 0 0 -6.7919 -0.6747 -0.1350 C 0 0 0 0 0 0 -5.2774 -0.8505 -0.0451 C 0 0 0 0 0 0 -8.7291 0.7611 0.6386 C 0 0 0 0 0 0 -9.6343 0.3650 -0.2742 C 0 0 0 0 0 0 -9.1684 1.2537 2.0069 C 0 0 0 0 0 0 -6.8474 3.1883 0.3433 C 0 0 0 0 0 0 -7.2808 1.9695 -1.8421 C 0 0 0 0 0 0 -6.7455 2.9966 -2.8674 C 0 0 0 0 0 0 -7.5750 3.0543 -4.1511 C 0 0 0 0 0 0 -8.5079 2.2352 -4.3016 O 0 0 0 0 0 0 -4.1872 2.8270 -0.9580 C 0 0 0 0 0 0 -3.4325 3.2625 0.1690 O 0 0 0 0 0 0 -2.5783 4.3312 0.0061 C 0 0 0 0 0 0 -2.4329 5.0620 -1.2008 C 0 0 0 0 0 0 -1.5362 6.1449 -1.2748 C 0 0 0 0 0 0 -0.7770 6.5050 -0.1460 C 0 0 0 0 0 0 0.1663 7.6157 -0.1601 C 0 0 0 0 0 0 0.8746 7.9287 0.9381 C 0 0 0 0 0 0 0.7290 7.1642 2.1997 C 0 0 0 0 0 0 1.3767 7.4430 3.2061 O 0 0 0 0 0 0 -0.1702 6.1256 2.1781 O 0 0 0 0 0 0 -0.9083 5.7880 1.0608 C 0 0 0 0 0 0 -1.8096 4.7070 1.1267 C 0 0 0 0 0 0 -2.6515 -0.3758 0.3983 H 0 0 0 0 0 0 -2.8005 -0.5428 -1.3517 H 0 0 0 0 0 0 -2.3817 1.0091 -0.6352 H 0 0 0 0 0 0 -7.2781 -1.4681 0.4335 H 0 0 0 0 0 0 -7.1141 -0.8104 -1.1664 H 0 0 0 0 0 0 -5.0046 -1.1286 0.9733 H 0 0 0 0 0 0 -4.9713 -1.6753 -0.6895 H 0 0 0 0 0 0 -10.6940 0.4010 -0.0741 H 0 0 0 0 0 0 -9.3306 0.0057 -1.2477 H 0 0 0 0 0 0 -8.8174 0.5697 2.7795 H 0 0 0 0 0 0 -8.7643 2.2416 2.2216 H 0 0 0 0 0 0 -10.2546 1.3144 2.0780 H 0 0 0 0 0 0 -6.4669 4.0793 -0.1497 H 0 0 0 0 0 0 -7.9148 3.3709 0.4588 H 0 0 0 0 0 0 -6.4021 3.1534 1.3376 H 0 0 0 0 0 0 -7.2583 1.0001 -2.3369 H 0 0 0 0 0 0 -8.3368 2.1978 -1.7003 H 0 0 0 0 0 0 -6.7395 4.0018 -2.4503 H 0 0 0 0 0 0 -5.7331 2.7461 -3.1766 H 0 0 0 0 0 0 -4.7730 3.6573 -1.3374 H 0 0 0 0 0 0 -3.5208 2.5431 -1.7734 H 0 0 0 0 0 0 -3.0018 4.8168 -2.0860 H 0 0 0 0 0 0 -1.4402 6.6939 -2.2002 H 0 0 0 0 0 0 0.2803 8.1808 -1.0731 H 0 0 0 0 0 0 1.5729 8.7516 0.9296 H 0 0 0 0 0 0 -1.9164 4.1555 2.0490 H 0 0 0 0 0 0 -7.2365 3.9299 -4.9751 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 56 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 19 29 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 28 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC02115171 > 4_S_3_5_13_12 > 5_R_4_9_7_6 > 12.2343 > 9.14228e-05 > 1 > 4_S_3_5_13_12 > 5_R_4_9_7_6 > 4_S_3_5_13_12 > 5_R_4_9_7_6 > ZINC02115171-101 $$$$ ZINC02115173 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.3287 1.5310 0.5408 C 0 0 0 0 0 0 4.5206 0.0286 0.3802 C 0 0 0 0 0 0 3.5363 -0.8940 0.5457 C 0 0 0 0 0 0 3.7516 -2.4154 0.3115 C 0 0 1 0 0 0 5.1551 -2.6827 -0.3575 C 0 0 1 0 0 0 5.0959 -2.3360 -1.3885 H 0 0 0 0 0 0 6.2575 -1.8140 0.2607 C 0 0 0 0 0 0 5.9514 -0.3365 0.0238 C 0 0 0 0 0 0 5.5968 -4.1479 -0.4666 C 0 0 0 0 0 0 6.1591 -4.8244 0.5510 C 0 0 0 0 0 0 5.4202 -4.7972 -1.8290 C 0 0 0 0 0 0 3.6706 -3.0986 1.6993 C 0 0 0 0 0 0 2.6293 -3.0571 -0.5769 C 0 0 0 0 0 0 2.3456 -2.4342 -1.9741 C 0 0 0 0 0 0 1.2359 -1.3797 -1.9868 C 0 0 0 0 0 0 0.2328 -1.5692 -1.2632 O 0 0 0 0 0 0 2.1361 -0.4657 0.9869 C 0 0 0 0 0 0 2.1467 0.1151 2.2889 O 0 0 0 0 0 0 0.9491 0.5968 2.7727 C 0 0 0 0 0 0 -0.2818 0.5257 2.0695 C 0 0 0 0 0 0 -1.4593 1.0452 2.6391 C 0 0 0 0 0 0 -1.4186 1.6384 3.9143 C 0 0 0 0 0 0 -2.6033 2.1936 4.5555 C 0 0 0 0 0 0 -2.5257 2.7517 5.7753 C 0 0 0 0 0 0 -1.2430 2.8255 6.5147 C 0 0 0 0 0 0 -1.1662 3.3331 7.6315 O 0 0 0 0 0 0 -0.1465 2.2935 5.8806 O 0 0 0 0 0 0 -0.2046 1.7159 4.6273 C 0 0 0 0 0 0 0.9701 1.1940 4.0498 C 0 0 0 0 0 0 3.2967 1.8266 0.7199 H 0 0 0 0 0 0 4.9267 1.8983 1.3741 H 0 0 0 0 0 0 4.6531 2.0409 -0.3663 H 0 0 0 0 0 0 7.2250 -2.0550 -0.1807 H 0 0 0 0 0 0 6.3476 -2.0040 1.3296 H 0 0 0 0 0 0 6.1124 -0.0792 -1.0238 H 0 0 0 0 0 0 6.6414 0.2712 0.6095 H 0 0 0 0 0 0 6.4789 -5.8489 0.4361 H 0 0 0 0 0 0 6.3051 -4.3632 1.5160 H 0 0 0 0 0 0 6.0555 -4.2988 -2.5613 H 0 0 0 0 0 0 5.6909 -5.8527 -1.8096 H 0 0 0 0 0 0 4.3922 -4.7219 -2.1800 H 0 0 0 0 0 0 2.7201 -2.8937 2.1921 H 0 0 0 0 0 0 3.7464 -4.1824 1.6261 H 0 0 0 0 0 0 4.4536 -2.7486 2.3704 H 0 0 0 0 0 0 2.8667 -4.1068 -0.7281 H 0 0 0 0 0 0 1.6942 -3.1292 -0.0233 H 0 0 0 0 0 0 3.2386 -2.0107 -2.4276 H 0 0 0 0 0 0 2.0082 -3.2191 -2.6490 H 0 0 0 0 0 0 1.4518 -1.3085 1.0133 H 0 0 0 0 0 0 1.7504 0.2454 0.2551 H 0 0 0 0 0 0 -0.3521 0.0759 1.0863 H 0 0 0 0 0 0 -2.3847 0.9817 2.0858 H 0 0 0 0 0 0 -3.5424 2.1452 4.0247 H 0 0 0 0 0 0 -3.4023 3.1637 6.2510 H 0 0 0 0 0 0 1.9035 1.2506 4.5891 H 0 0 0 0 0 0 1.4146 -0.3848 -2.7189 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 56 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 19 29 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 28 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC02115173 > 4_S_3_5_13_12 > 5_S_4_9_7_6 > 6.41065 > 0.000116064 > 1 > 4_S_3_5_13_12 > 5_S_4_9_7_6 > 4_S_3_5_13_12 > 5_S_4_9_7_6 > ZINC02115173-102 $$$$ ZINC02117636 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 2.8569 5.3185 -2.5706 C 0 0 0 0 0 0 2.0686 6.1466 -1.5286 C 0 0 2 0 0 0 1.0250 5.8590 -1.6654 H 0 0 0 0 0 0 2.1622 7.6502 -1.8825 C 0 0 0 0 0 0 3.5035 8.2862 -1.4760 C 0 0 0 0 0 0 3.7405 8.0570 0.0134 C 0 0 0 0 0 0 3.7576 9.0798 0.9145 C 0 0 0 0 0 0 3.7424 10.5481 0.5093 C 0 0 0 0 0 0 3.6927 8.9157 2.4253 C 0 0 0 0 0 0 3.8161 6.5385 0.2887 C 0 0 2 0 0 0 4.4997 6.1758 -0.4775 H 0 0 0 0 0 0 2.4402 5.8559 -0.0278 C 0 0 1 0 0 0 1.3402 6.4185 0.9056 C 0 0 0 0 0 0 2.4986 4.3260 0.2300 C 0 0 0 0 0 0 1.3133 3.6848 -0.2343 O 0 0 0 0 0 0 1.2202 2.3173 -0.0961 C 0 0 0 0 0 0 2.1927 1.5125 0.5502 C 0 0 0 0 0 0 2.0144 0.1193 0.6478 C 0 0 0 0 0 0 0.8648 -0.4803 0.1008 C 0 0 0 0 0 0 0.6233 -1.9157 0.1701 C 0 0 0 0 0 0 -0.4869 -2.4517 -0.3645 C 0 0 0 0 0 0 -1.5046 -1.6137 -1.0422 C 0 0 0 0 0 0 -2.5207 -2.0979 -1.5352 O 0 0 0 0 0 0 -1.2457 -0.2652 -1.0882 O 0 0 0 0 0 0 -0.1117 0.3056 -0.5448 C 0 0 0 0 0 0 0.0741 1.6993 -0.6367 C 0 0 0 0 0 0 4.5574 6.0626 1.5709 C 0 0 0 0 0 0 6.0340 6.5153 1.6535 C 0 0 0 0 0 0 6.7082 6.0709 2.9533 C 0 0 0 0 0 0 6.1922 5.1277 3.5932 O 0 0 0 0 0 0 2.6790 4.2493 -2.4593 H 0 0 0 0 0 0 2.5488 5.5753 -3.5839 H 0 0 0 0 0 0 3.9317 5.4837 -2.5092 H 0 0 0 0 0 0 1.3562 8.1890 -1.3838 H 0 0 0 0 0 0 1.9908 7.8000 -2.9487 H 0 0 0 0 0 0 3.4795 9.3350 -1.7564 H 0 0 0 0 0 0 4.3270 7.8485 -2.0407 H 0 0 0 0 0 0 2.7175 10.9031 0.4033 H 0 0 0 0 0 0 4.2381 11.1562 1.2666 H 0 0 0 0 0 0 4.2858 10.7334 -0.4153 H 0 0 0 0 0 0 4.6748 8.7176 2.8539 H 0 0 0 0 0 0 3.3054 9.8159 2.9016 H 0 0 0 0 0 0 3.0056 8.1210 2.7056 H 0 0 0 0 0 0 1.5741 6.2176 1.9514 H 0 0 0 0 0 0 1.2142 7.4956 0.8098 H 0 0 0 0 0 0 0.3727 5.9611 0.6987 H 0 0 0 0 0 0 2.5925 4.1353 1.3002 H 0 0 0 0 0 0 3.3747 3.8943 -0.2567 H 0 0 0 0 0 0 3.0847 1.9401 0.9850 H 0 0 0 0 0 0 2.7633 -0.4792 1.1456 H 0 0 0 0 0 0 1.3574 -2.5364 0.6619 H 0 0 0 0 0 0 -0.6674 -3.5146 -0.3135 H 0 0 0 0 0 0 -0.6707 2.3067 -1.1288 H 0 0 0 0 0 0 4.0224 6.2979 2.4863 H 0 0 0 0 0 0 4.6073 4.9754 1.5743 H 0 0 0 0 0 0 6.6048 6.0931 0.8279 H 0 0 0 0 0 0 6.1314 7.5956 1.5730 H 0 0 0 0 0 0 7.7491 6.6814 3.2736 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 16 26 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 25 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC02117636 > 2_R_12_4_1_3 > 10_R_12_6_27_11 > 12_R_14_10_2_13 > 21.8505 > 9.27517e-05 > 1 > 2_R_12_4_1_3 > 10_R_12_6_27_11 > 12_R_14_10_2_13 > 2_R_12_4_1_3 > 10_R_12_6_27_11 > 12_R_14_10_2_13 > ZINC02117636-103 $$$$ ZINC02124280 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -10.8224 6.0293 -0.5809 C 0 0 0 0 0 0 -10.1442 6.9251 0.4681 C 0 0 0 0 0 0 -11.0115 7.0398 1.7306 C 0 0 0 0 0 0 -8.7308 6.4238 0.8092 C 0 0 0 0 0 0 -7.9207 6.5014 -0.3552 O 0 0 0 0 0 0 -6.6178 6.0595 -0.2711 C 0 0 0 0 0 0 -5.8536 6.0954 -1.4536 C 0 0 0 0 0 0 -4.5137 5.6604 -1.4612 C 0 0 0 0 0 0 -3.9093 5.1734 -0.2820 C 0 0 0 0 0 0 -4.6696 5.1504 0.9114 C 0 0 0 0 0 0 -6.0102 5.5835 0.9171 C 0 0 0 0 0 0 -2.4703 4.7274 -0.3039 C 0 0 0 0 0 0 -1.7053 5.1616 -1.1677 O 0 0 0 0 0 0 -2.1582 3.8218 0.6321 N 0 0 0 0 0 0 -0.9696 3.1862 0.9997 C 0 0 0 0 0 0 0.2152 3.3521 0.3565 C 0 0 0 0 0 0 1.5565 2.8273 0.6729 C 0 0 0 0 0 0 2.0464 2.7103 1.9897 C 0 0 0 0 0 0 3.3429 2.2170 2.2325 C 0 0 0 0 0 0 4.1829 1.8312 1.1697 C 0 0 0 0 0 0 3.6908 1.9467 -0.1541 C 0 0 0 0 0 0 2.3932 2.4402 -0.3931 C 0 0 0 0 0 0 5.4365 1.3608 1.5086 O 0 0 0 0 0 0 6.3383 0.9407 0.4914 C 0 0 0 0 0 0 7.0268 2.1611 -0.1411 C 0 0 0 0 0 0 7.3572 0.0181 1.1681 C 0 0 0 0 0 0 -1.3460 2.3086 2.2511 C 0 0 0 0 0 0 -2.4970 2.5272 2.7107 O 0 0 0 0 0 0 -10.9377 5.0083 -0.2161 H 0 0 0 0 0 0 -11.8108 6.4058 -0.8444 H 0 0 0 0 0 0 -10.2337 5.9859 -1.4981 H 0 0 0 0 0 0 -10.0455 7.9250 0.0430 H 0 0 0 0 0 0 -10.5568 7.7112 2.4598 H 0 0 0 0 0 0 -12.0007 7.4332 1.4953 H 0 0 0 0 0 0 -11.1434 6.0693 2.2103 H 0 0 0 0 0 0 -8.7767 5.3974 1.1777 H 0 0 0 0 0 0 -8.2992 7.0466 1.5947 H 0 0 0 0 0 0 -6.3010 6.4604 -2.3657 H 0 0 0 0 0 0 -3.9423 5.6975 -2.3779 H 0 0 0 0 0 0 -4.2322 4.7980 1.8365 H 0 0 0 0 0 0 -6.5461 5.5387 1.8522 H 0 0 0 0 0 0 -2.8698 3.5191 1.3006 H 0 0 0 0 0 0 0.2327 3.9906 -0.5095 H 0 0 0 0 0 0 1.4220 2.9952 2.8235 H 0 0 0 0 0 0 3.6894 2.1276 3.2505 H 0 0 0 0 0 0 4.2829 1.6658 -1.0090 H 0 0 0 0 0 0 2.0303 2.5192 -1.4069 H 0 0 0 0 0 0 5.8254 0.3502 -0.2683 H 0 0 0 0 0 0 6.3093 2.8309 -0.6139 H 0 0 0 0 0 0 7.5621 2.7394 0.6122 H 0 0 0 0 0 0 7.7438 1.8564 -0.9031 H 0 0 0 0 0 0 6.8579 -0.8399 1.6191 H 0 0 0 0 0 0 8.0868 -0.3594 0.4519 H 0 0 0 0 0 0 7.8965 0.5398 1.9590 H 0 0 0 0 0 0 -0.5307 1.4573 2.6515 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC02124280 > -13.1295 > 7.3596e-05 > 1 > ZINC02124280-104 $$$$ ZINC02134814 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.6307 -1.1148 1.7074 C 0 0 0 0 0 0 1.3729 0.3125 2.2743 C 0 0 2 0 0 0 -0.1271 0.4577 2.6887 C 0 0 0 0 0 0 -1.0164 1.1829 1.6387 C 0 0 0 0 0 0 -0.5507 0.9110 0.1879 C 0 0 2 0 0 0 -0.4894 -0.1713 0.1121 H 0 0 0 0 0 0 0.8772 1.4775 -0.0353 C 0 0 1 0 0 0 0.7930 2.5453 -0.2351 H 0 0 0 0 0 0 1.7336 1.4109 1.2577 C 0 0 2 0 0 0 1.4804 2.3492 1.7577 H 0 0 0 0 0 0 3.2638 1.4324 1.1920 C 0 0 0 0 0 0 3.7114 0.9871 2.6004 C 0 0 0 0 0 0 2.4283 0.6170 3.3869 C 0 0 2 0 0 0 2.6400 -0.4928 4.4317 C 0 0 0 0 0 0 2.0606 1.7675 4.1269 O 0 0 0 0 0 0 1.4630 0.8634 -1.3128 C 0 0 0 0 0 0 0.5770 1.2433 -2.5112 C 0 0 0 0 0 0 -0.8992 0.9021 -2.3116 C 0 0 0 0 0 0 -1.6039 0.3137 -3.2978 C 0 0 0 0 0 0 -3.0222 0.0260 -3.2098 C 0 0 0 0 0 0 -3.6156 0.1336 -2.0044 C 0 0 0 0 0 0 -2.8785 0.5199 -0.7372 C 0 0 0 0 0 0 -1.5375 1.2889 -0.9611 C 0 0 1 0 0 0 -1.8511 2.8018 -0.9834 C 0 0 0 0 0 0 -3.6920 -0.3403 -4.3732 N 0 0 0 0 0 0 -5.1008 -0.3760 -4.1324 O 0 0 0 0 0 0 -5.7779 0.5078 -5.0257 C 0 0 0 0 0 0 -7.2935 0.5481 -4.7858 C 0 0 0 0 0 0 -7.7041 0.5899 -3.6049 O 0 0 0 0 0 0 2.6776 -1.2794 1.4574 H 0 0 0 0 0 0 1.3513 -1.8809 2.4303 H 0 0 0 0 0 0 1.0700 -1.3372 0.8060 H 0 0 0 0 0 0 -0.5444 -0.5300 2.8846 H 0 0 0 0 0 0 -0.2313 0.9882 3.6344 H 0 0 0 0 0 0 -0.9906 2.2571 1.8243 H 0 0 0 0 0 0 -2.0525 0.8817 1.7888 H 0 0 0 0 0 0 3.6363 0.7281 0.4486 H 0 0 0 0 0 0 3.6395 2.4223 0.9324 H 0 0 0 0 0 0 4.3000 1.7588 3.0978 H 0 0 0 0 0 0 4.3629 0.1177 2.5031 H 0 0 0 0 0 0 3.0378 -1.4041 3.9861 H 0 0 0 0 0 0 3.3456 -0.1870 5.2041 H 0 0 0 0 0 0 1.7001 -0.7485 4.9225 H 0 0 0 0 0 0 2.7718 2.0031 4.7001 H 0 0 0 0 0 0 2.4718 1.2344 -1.4912 H 0 0 0 0 0 0 1.5352 -0.2205 -1.2237 H 0 0 0 0 0 0 0.6461 2.3172 -2.6859 H 0 0 0 0 0 0 0.9561 0.7645 -3.4145 H 0 0 0 0 0 0 -1.0953 0.0639 -4.2164 H 0 0 0 0 0 0 -4.6679 -0.0879 -1.8801 H 0 0 0 0 0 0 -3.5570 1.0998 -0.1109 H 0 0 0 0 0 0 -2.7109 -0.4175 -0.2066 H 0 0 0 0 0 0 -0.9778 3.4122 -1.2050 H 0 0 0 0 0 0 -2.5940 3.0257 -1.7503 H 0 0 0 0 0 0 -2.2607 3.1432 -0.0331 H 0 0 0 0 0 0 -3.5303 0.2265 -5.1920 H 0 0 0 0 0 0 -5.4077 1.5254 -4.9025 H 0 0 0 0 0 0 -5.6021 0.2069 -6.0587 H 0 0 0 0 0 0 -8.0163 0.5922 -5.8066 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 16 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC02134814 > 2_S_13_9_3_1 > 5_R_23_7_4_6 > 7_S_9_5_16_8 > 9_S_2_7_11_10 > 13_R_15_2_12_14 > 23_S_18_5_22_24 > 68.0665 > 9.36347e-05 > 1 > 2_S_13_9_3_1 > 5_R_23_7_4_6 > 7_S_9_5_16_8 > 9_S_2_7_11_10 > 13_R_15_2_12_14 > 23_S_18_5_22_24 > 2_S_13_9_3_1 > 5_R_23_7_4_6 > 7_S_9_5_16_8 > 9_S_2_7_11_10 > 13_R_15_2_12_14 > 23_S_18_5_22_24 > ZINC02134814-105 $$$$ ZINC02139275 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.6377 2.2671 3.0873 C 0 0 0 0 0 0 1.0969 3.2258 1.9927 C 0 0 2 0 0 0 -0.4316 2.9913 1.8178 C 0 0 0 0 0 0 -0.7972 1.6252 1.2093 C 0 0 0 0 0 0 -0.1327 1.3520 -0.1595 C 0 0 2 0 0 0 -0.0674 0.2637 -0.2085 H 0 0 0 0 0 0 1.3748 1.7430 -0.1559 C 0 0 2 0 0 0 1.8291 0.9586 0.4527 H 0 0 0 0 0 0 1.8035 3.0191 0.6296 C 0 0 1 0 0 0 2.8605 2.8656 0.8541 H 0 0 0 0 0 0 1.7793 4.3850 -0.0855 C 0 0 0 0 0 0 1.3407 5.4248 0.9548 C 0 0 0 0 0 0 1.4212 4.7232 2.3173 C 0 0 1 0 0 0 0.5785 5.3622 3.3495 C 0 0 0 0 0 0 -0.1040 5.8977 4.2090 C 0 0 0 0 0 0 2.7755 4.8240 2.7095 O 0 0 0 0 0 0 2.0473 1.5566 -1.5276 C 0 0 0 0 0 0 1.2239 2.1095 -2.6944 C 0 0 0 0 0 0 -0.1874 1.5480 -2.7134 C 0 0 0 0 0 0 -0.6871 0.9848 -3.8315 C 0 0 0 0 0 0 -2.0481 0.4991 -3.9459 C 0 0 0 0 0 0 -2.7724 0.3832 -2.8157 C 0 0 0 0 0 0 -2.2349 0.7160 -1.4383 C 0 0 0 0 0 0 -1.0110 1.6949 -1.4222 C 0 0 1 0 0 0 -1.5957 3.1242 -1.3982 C 0 0 0 0 0 0 -2.5331 0.1874 -5.2124 N 0 0 0 0 0 0 -3.9369 -0.0733 -5.1414 O 0 0 0 0 0 0 -4.6512 0.8183 -5.9969 C 0 0 0 0 0 0 -6.1725 0.6402 -5.8980 C 0 0 0 0 0 0 -6.6779 0.5083 -4.7613 O 0 0 0 0 0 0 2.7156 2.3408 3.2232 H 0 0 0 0 0 0 1.1728 2.4745 4.0516 H 0 0 0 0 0 0 1.4404 1.2231 2.8508 H 0 0 0 0 0 0 -0.9371 3.0829 2.7796 H 0 0 0 0 0 0 -0.8577 3.7748 1.1945 H 0 0 0 0 0 0 -1.8809 1.5422 1.1341 H 0 0 0 0 0 0 -0.5136 0.8351 1.9031 H 0 0 0 0 0 0 2.7724 4.6226 -0.4677 H 0 0 0 0 0 0 1.1099 4.4214 -0.9326 H 0 0 0 0 0 0 0.3125 5.7213 0.7399 H 0 0 0 0 0 0 1.9401 6.3354 0.9109 H 0 0 0 0 0 0 -0.6958 6.3708 4.9584 H 0 0 0 0 0 0 3.1184 3.9452 2.7313 H 0 0 0 0 0 0 3.0456 1.9949 -1.5276 H 0 0 0 0 0 0 2.1909 0.4889 -1.7006 H 0 0 0 0 0 0 1.1654 3.1939 -2.6651 H 0 0 0 0 0 0 1.7301 1.8721 -3.6305 H 0 0 0 0 0 0 -0.0523 0.9115 -4.7014 H 0 0 0 0 0 0 -3.7884 0.0098 -2.8398 H 0 0 0 0 0 0 -3.0599 1.1117 -0.8456 H 0 0 0 0 0 0 -1.9919 -0.2481 -0.9927 H 0 0 0 0 0 0 -0.8369 3.8955 -1.3806 H 0 0 0 0 0 0 -2.2003 3.3025 -2.2887 H 0 0 0 0 0 0 -2.2523 3.2860 -0.5446 H 0 0 0 0 0 0 -2.3799 0.8693 -5.9400 H 0 0 0 0 0 0 -4.4345 1.8527 -5.7309 H 0 0 0 0 0 0 -4.3521 0.6660 -7.0342 H 0 0 0 0 0 0 -6.8103 0.6972 -6.9732 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 3 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC02139275 > 2_S_13_9_3_1 > 5_R_24_7_4_6 > 7_R_9_5_17_8 > 9_R_2_7_11_10 > 13_R_16_2_14_12 > 24_S_19_5_23_25 > 64.7851 > 6.57179e-05 > 1 > 2_S_13_9_3_1 > 5_R_24_7_4_6 > 7_R_9_5_17_8 > 9_R_2_7_11_10 > 13_R_16_2_14_12 > 24_S_19_5_23_25 > 2_S_13_9_3_1 > 5_R_24_7_4_6 > 7_R_9_5_17_8 > 9_R_2_7_11_10 > 13_R_16_2_14_12 > 24_S_19_5_23_25 > ZINC02139275-106 $$$$ ZINC02148765 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.2619 11.0659 -1.9933 C 0 0 0 0 0 0 3.5934 10.0867 -1.0509 C 0 0 0 0 0 0 2.7806 10.5586 -0.0000 C 0 0 0 0 0 0 2.1603 9.6480 0.8795 C 0 0 0 0 0 0 2.3576 8.2627 0.7072 C 0 0 0 0 0 0 3.1648 7.7832 -0.3459 C 0 0 0 0 0 0 3.7868 8.7000 -1.2185 C 0 0 0 0 0 0 3.3968 6.2931 -0.5243 C 0 0 0 0 0 0 2.3336 5.5153 0.0112 O 0 0 0 0 0 0 2.4060 4.1399 -0.0766 C 0 0 0 0 0 0 3.5086 3.4507 -0.6363 C 0 0 0 0 0 0 3.5254 2.0456 -0.6842 C 0 0 0 0 0 0 2.4447 1.2955 -0.1714 C 0 0 0 0 0 0 2.4042 -0.1783 -0.1943 C 0 0 0 0 0 0 1.3395 -0.8349 0.3336 C 0 0 0 0 0 0 0.2034 -0.0859 0.9543 C 0 0 0 0 0 0 -0.7435 -0.6230 1.5321 O 0 0 0 0 0 0 0.2776 1.2768 0.9126 O 0 0 0 0 0 0 1.3411 1.9727 0.3859 C 0 0 0 0 0 0 1.3186 3.3882 0.4282 C 0 0 0 0 0 0 0.1145 4.0969 1.0314 C 0 0 0 0 0 0 1.1849 -2.3573 0.3165 C 0 0 0 0 0 0 0.7762 -2.9087 -1.0457 C 0 0 0 0 0 0 0.2603 -2.1226 -1.8703 O 0 0 0 0 0 0 3.5818 -0.8889 -0.8599 C 0 0 0 0 0 0 1.2889 10.1536 2.0102 C 0 0 0 0 0 0 5.2458 11.3409 -1.6132 H 0 0 0 0 0 0 4.3849 10.6291 -2.9848 H 0 0 0 0 0 0 3.6666 11.9733 -2.0981 H 0 0 0 0 0 0 2.6333 11.6207 0.1329 H 0 0 0 0 0 0 1.8883 7.5610 1.3822 H 0 0 0 0 0 0 4.4126 8.3343 -2.0196 H 0 0 0 0 0 0 4.3344 6.0408 -0.0269 H 0 0 0 0 0 0 3.5073 6.0805 -1.5889 H 0 0 0 0 0 0 4.3608 3.9738 -1.0403 H 0 0 0 0 0 0 4.3798 1.5550 -1.1236 H 0 0 0 0 0 0 0.1752 4.0708 2.1190 H 0 0 0 0 0 0 0.0447 5.1370 0.7153 H 0 0 0 0 0 0 -0.8117 3.6075 0.7289 H 0 0 0 0 0 0 2.1186 -2.8261 0.6208 H 0 0 0 0 0 0 0.4492 -2.7038 1.0405 H 0 0 0 0 0 0 3.6598 -0.5773 -1.9016 H 0 0 0 0 0 0 4.5135 -0.6529 -0.3474 H 0 0 0 0 0 0 3.4849 -1.9727 -0.8718 H 0 0 0 0 0 0 1.8877 10.2998 2.9093 H 0 0 0 0 0 0 0.8210 11.1028 1.7481 H 0 0 0 0 0 0 0.4963 9.4398 2.2371 H 0 0 0 0 0 0 1.0202 -4.1170 -1.2477 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M CHG 1 48 -1 M END > ZINC02148765 > -8.78536 > 8.79965e-05 > 1 > ZINC02148765-107 $$$$ ZINC02148915 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.1848 -5.8838 -8.3729 C 0 0 0 0 0 0 1.0011 -4.9392 -8.3527 C 0 0 0 0 0 0 0.1017 -4.9059 -9.4377 C 0 0 0 0 0 0 -0.9981 -4.0242 -9.4195 C 0 0 0 0 0 0 -1.1950 -3.1727 -8.3128 C 0 0 0 0 0 0 -0.3025 -3.2048 -7.2212 C 0 0 0 0 0 0 0.7994 -4.0854 -7.2490 C 0 0 0 0 0 0 -0.5138 -2.2678 -6.0450 C 0 0 0 0 0 0 0.0647 -2.7669 -4.8450 O 0 0 0 0 0 0 -0.0451 -2.0085 -3.6997 C 0 0 0 0 0 0 -0.6871 -0.7484 -3.6335 C 0 0 0 0 0 0 -0.7485 -0.0439 -2.4159 C 0 0 0 0 0 0 -0.1721 -0.5811 -1.2420 C 0 0 0 0 0 0 -0.2014 0.1028 0.0636 C 0 0 0 0 0 0 0.3684 -0.4820 1.1490 C 0 0 0 0 0 0 1.0461 -1.8167 1.0380 C 0 0 0 0 0 0 1.5935 -2.3875 1.9808 O 0 0 0 0 0 0 1.0437 -2.4027 -0.1960 O 0 0 0 0 0 0 0.4665 -1.8352 -1.3052 C 0 0 0 0 0 0 0.5259 -2.5368 -2.5260 C 0 0 0 0 0 0 0.3942 0.1692 2.5337 C 0 0 0 0 0 0 -0.9537 0.0366 3.2798 C 0 0 0 0 0 0 -1.0109 0.8613 4.5669 C 0 0 0 0 0 0 -0.0422 1.6018 4.8448 O 0 0 0 0 0 0 -0.8955 1.4637 0.1074 C 0 0 0 0 0 0 -1.9612 -3.9866 -10.5877 C 0 0 0 0 0 0 3.0508 -5.3913 -8.8153 H 0 0 0 0 0 0 2.4471 -6.1982 -7.3622 H 0 0 0 0 0 0 1.9607 -6.7779 -8.9551 H 0 0 0 0 0 0 0.2572 -5.5569 -10.2859 H 0 0 0 0 0 0 -2.0336 -2.4918 -8.2978 H 0 0 0 0 0 0 1.4899 -4.1039 -6.4178 H 0 0 0 0 0 0 -1.5859 -2.1220 -5.9023 H 0 0 0 0 0 0 -0.0712 -1.3045 -6.3027 H 0 0 0 0 0 0 -1.1422 -0.2969 -4.5013 H 0 0 0 0 0 0 -1.2463 0.9135 -2.4003 H 0 0 0 0 0 0 1.0179 -3.4974 -2.5609 H 0 0 0 0 0 0 1.1864 -0.2458 3.1580 H 0 0 0 0 0 0 0.6689 1.2184 2.4267 H 0 0 0 0 0 0 -1.7830 0.3602 2.6532 H 0 0 0 0 0 0 -1.1397 -1.0055 3.5373 H 0 0 0 0 0 0 -0.4018 2.1641 -0.5658 H 0 0 0 0 0 0 -1.9385 1.3638 -0.1927 H 0 0 0 0 0 0 -0.9007 1.9226 1.0945 H 0 0 0 0 0 0 -1.6276 -3.2574 -11.3262 H 0 0 0 0 0 0 -2.0250 -4.9620 -11.0708 H 0 0 0 0 0 0 -2.9629 -3.7096 -10.2578 H 0 0 0 0 0 0 -2.0560 0.7505 5.2414 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M CHG 1 48 -1 M END > ZINC02148915 > 13.4302 > 9.06904e-05 > 1 > ZINC02148915-108 $$$$ ZINC02149621 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.2960 10.2137 0.1784 C 0 0 0 0 0 0 1.7140 9.6862 0.1089 C 0 0 0 0 0 0 2.8025 10.5779 0.0609 C 0 0 0 0 0 0 4.1171 10.0810 -0.0062 C 0 0 0 0 0 0 4.3568 8.6904 -0.0276 C 0 0 0 0 0 0 3.2647 7.7872 0.0166 C 0 0 0 0 0 0 1.9486 8.2970 0.0853 C 0 0 0 0 0 0 3.4998 6.2812 -0.0053 C 0 0 0 0 0 0 2.2926 5.5283 -0.0007 O 0 0 0 0 0 0 2.3672 4.1506 -0.0240 C 0 0 0 0 0 0 3.5880 3.4343 -0.0306 C 0 0 0 0 0 0 3.5930 2.0285 -0.0434 C 0 0 0 0 0 0 2.3806 1.3046 -0.0458 C 0 0 0 0 0 0 2.3229 -0.1693 -0.0537 C 0 0 0 0 0 0 1.1217 -0.8019 -0.0577 C 0 0 0 0 0 0 -0.1576 -0.0200 -0.0387 C 0 0 0 0 0 0 -1.2755 -0.5344 -0.0231 O 0 0 0 0 0 0 -0.0417 1.3393 -0.0323 O 0 0 0 0 0 0 1.1595 2.0095 -0.0402 C 0 0 0 0 0 0 1.1522 3.4259 -0.0365 C 0 0 0 0 0 0 -0.1749 4.1714 -0.0325 C 0 0 0 0 0 0 0.9760 -2.3254 -0.0500 C 0 0 0 0 0 0 1.2086 -2.9535 -1.4436 C 0 0 0 0 0 0 1.2725 -4.4816 -1.4103 C 0 0 0 0 0 0 1.2239 -5.0569 -0.3010 O 0 0 0 0 0 0 3.6612 -0.9077 -0.0613 C 0 0 0 0 0 0 5.7885 8.1882 -0.0997 C 0 0 0 0 0 0 -0.1315 10.2734 -0.8226 H 0 0 0 0 0 0 -0.3313 9.5563 0.7813 H 0 0 0 0 0 0 0.2684 11.2077 0.6253 H 0 0 0 0 0 0 2.6350 11.6451 0.0747 H 0 0 0 0 0 0 4.9419 10.7776 -0.0417 H 0 0 0 0 0 0 1.1086 7.6184 0.1197 H 0 0 0 0 0 0 4.0963 6.0190 0.8697 H 0 0 0 0 0 0 4.0744 6.0379 -0.9002 H 0 0 0 0 0 0 4.5421 3.9374 -0.0248 H 0 0 0 0 0 0 4.5440 1.5188 -0.0490 H 0 0 0 0 0 0 -0.5493 4.2563 0.9873 H 0 0 0 0 0 0 -0.0804 5.1739 -0.4485 H 0 0 0 0 0 0 -0.9225 3.6486 -0.6293 H 0 0 0 0 0 0 1.6708 -2.7443 0.6777 H 0 0 0 0 0 0 -0.0037 -2.6331 0.3176 H 0 0 0 0 0 0 0.4094 -2.6633 -2.1247 H 0 0 0 0 0 0 2.1409 -2.6019 -1.8822 H 0 0 0 0 0 0 4.2371 -0.6333 -0.9450 H 0 0 0 0 0 0 4.2394 -0.6560 0.8275 H 0 0 0 0 0 0 3.5649 -1.9918 -0.0802 H 0 0 0 0 0 0 5.9457 7.6108 -1.0110 H 0 0 0 0 0 0 6.5005 9.0138 -0.1021 H 0 0 0 0 0 0 6.0168 7.5553 0.7580 H 0 0 0 0 0 0 1.3990 -5.0480 -2.5160 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC02149621 > 13.1537 > 0.000122388 > 1 > ZINC02149621-109 $$$$ ZINC02149703 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -7.6546 5.9909 -1.4535 C 0 0 0 0 0 0 -6.1924 6.0953 -0.9853 C 0 0 0 0 0 0 -5.7825 4.7952 -0.2807 C 0 0 0 0 0 0 -5.9814 7.2879 -0.0339 C 0 0 0 0 0 0 -5.3314 6.1632 -2.1170 O 0 0 0 0 0 0 -5.3059 7.3766 -2.8793 C 0 0 0 0 0 0 -4.6128 7.1862 -4.2452 C 0 0 2 0 0 0 -4.4092 8.1611 -4.6875 H 0 0 0 0 0 0 -5.4419 6.3961 -5.2674 C 0 0 0 0 0 0 -4.9868 5.2898 -5.6534 O 0 0 0 0 0 0 -3.3634 6.4730 -4.0842 N 0 0 0 0 0 0 -2.2297 6.8732 -3.4276 C 0 0 0 0 0 0 -2.0385 7.9585 -2.8765 O 0 0 0 0 0 0 -1.3637 5.8565 -3.4239 O 0 0 0 0 0 0 -0.2045 5.9231 -2.6077 C 0 0 0 0 0 0 -0.5285 5.7323 -1.1096 C 0 0 1 0 0 0 -1.1175 4.3665 -0.7706 C 0 0 0 0 0 0 -2.3312 3.8219 -1.2313 C 0 0 0 0 0 0 -2.7000 2.5330 -0.7903 C 0 0 0 0 0 0 -1.8690 1.8122 0.0996 C 0 0 0 0 0 0 -0.6592 2.3738 0.5654 C 0 0 0 0 0 0 -0.3012 3.6587 0.1191 C 0 0 0 0 0 0 0.8516 4.4884 0.4403 C 0 0 0 0 0 0 0.7300 5.6974 -0.2532 C 0 0 0 0 0 0 1.6949 6.7130 -0.1224 C 0 0 0 0 0 0 2.8014 6.4809 0.7239 C 0 0 0 0 0 0 2.9284 5.2561 1.4218 C 0 0 0 0 0 0 1.9491 4.2471 1.2857 C 0 0 0 0 0 0 -7.7693 5.1903 -2.1856 H 0 0 0 0 0 0 -8.3240 5.7796 -0.6201 H 0 0 0 0 0 0 -8.0052 6.9088 -1.9237 H 0 0 0 0 0 0 -4.7438 4.8398 0.0472 H 0 0 0 0 0 0 -6.4004 4.5995 0.5952 H 0 0 0 0 0 0 -5.8744 3.9420 -0.9538 H 0 0 0 0 0 0 -6.3055 8.2272 -0.4820 H 0 0 0 0 0 0 -6.5472 7.1595 0.8887 H 0 0 0 0 0 0 -4.9290 7.3922 0.2320 H 0 0 0 0 0 0 -4.7742 8.1416 -2.3137 H 0 0 0 0 0 0 -6.3101 7.7620 -3.0516 H 0 0 0 0 0 0 -3.4040 5.5637 -4.5367 H 0 0 0 0 0 0 0.3051 6.8740 -2.7693 H 0 0 0 0 0 0 0.4818 5.1423 -2.9348 H 0 0 0 0 0 0 -1.1923 6.5154 -0.7418 H 0 0 0 0 0 0 -2.9726 4.3751 -1.9057 H 0 0 0 0 0 0 -3.6272 2.1014 -1.1396 H 0 0 0 0 0 0 -2.1662 0.8273 0.4275 H 0 0 0 0 0 0 -0.0261 1.8321 1.2513 H 0 0 0 0 0 0 1.5891 7.6465 -0.6566 H 0 0 0 0 0 0 3.5553 7.2460 0.8392 H 0 0 0 0 0 0 3.7791 5.0922 2.0665 H 0 0 0 0 0 0 2.0367 3.3127 1.8194 H 0 0 0 0 0 0 -6.4922 6.9301 -5.6849 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 2 0 0 0 9 52 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC02149703 > 7_R_11_9_6_8 > 16_ANR_15_17_24_43 > -24.9776 > 0.000102933 > 1 > 7_R_11_9_6_8 > 16_ANR_15_17_24_43 > 7_R_11_9_6_8 > 16_ANR_15_17_24_43 > ZINC02149703-110 $$$$ ZINC02149948 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -10.6988 -6.2034 1.1066 C 0 0 0 0 0 0 -10.3070 -5.8880 -0.3220 C 0 0 0 0 0 0 -10.9698 -6.5125 -1.3958 C 0 0 0 0 0 0 -10.5974 -6.2174 -2.7201 C 0 0 0 0 0 0 -9.5599 -5.2979 -2.9843 C 0 0 0 0 0 0 -8.8868 -4.6676 -1.9073 C 0 0 0 0 0 0 -9.2692 -4.9707 -0.5811 C 0 0 0 0 0 0 -7.7631 -3.6712 -2.1689 C 0 0 0 0 0 0 -7.1840 -3.1574 -0.9754 O 0 0 0 0 0 0 -6.1428 -2.2570 -1.0757 C 0 0 0 0 0 0 -5.6472 -1.7709 -2.3094 C 0 0 0 0 0 0 -4.5904 -0.8441 -2.3414 C 0 0 0 0 0 0 -4.0065 -0.3775 -1.1436 C 0 0 0 0 0 0 -2.8959 0.5920 -1.1133 C 0 0 0 0 0 0 -2.3942 1.0102 0.0769 C 0 0 0 0 0 0 -2.9600 0.5123 1.3687 C 0 0 0 0 0 0 -2.6131 0.9229 2.4778 O 0 0 0 0 0 0 -3.9613 -0.4116 1.2788 O 0 0 0 0 0 0 -4.4917 -0.8570 0.0901 C 0 0 0 0 0 0 -5.5508 -1.7971 0.1243 C 0 0 0 0 0 0 -6.0575 -2.3048 1.4666 C 0 0 0 0 0 0 -1.2146 1.9759 0.2107 C 0 0 0 0 0 0 0.1360 1.3227 -0.0648 C 0 0 0 0 0 0 0.2138 0.0764 0.0033 O 0 0 0 0 0 0 -2.3445 1.0491 -2.4630 C 0 0 0 0 0 0 -9.1823 -5.0030 -4.4257 C 0 0 0 0 0 0 -10.0526 -6.9838 1.5089 H 0 0 0 0 0 0 -10.6026 -5.3190 1.7371 H 0 0 0 0 0 0 -11.7319 -6.5469 1.1639 H 0 0 0 0 0 0 -11.7643 -7.2204 -1.2094 H 0 0 0 0 0 0 -11.1149 -6.7046 -3.5335 H 0 0 0 0 0 0 -8.7622 -4.4975 0.2474 H 0 0 0 0 0 0 -8.1709 -2.8489 -2.7584 H 0 0 0 0 0 0 -6.9934 -4.1706 -2.7591 H 0 0 0 0 0 0 -6.0577 -2.0920 -3.2535 H 0 0 0 0 0 0 -4.2348 -0.5007 -3.3002 H 0 0 0 0 0 0 -6.7503 -1.5833 1.8985 H 0 0 0 0 0 0 -6.5685 -3.2626 1.3769 H 0 0 0 0 0 0 -5.2323 -2.4476 2.1648 H 0 0 0 0 0 0 -1.1615 2.4250 1.2012 H 0 0 0 0 0 0 -1.3459 2.8149 -0.4698 H 0 0 0 0 0 0 -1.9731 0.1891 -3.0204 H 0 0 0 0 0 0 -3.1188 1.5445 -3.0475 H 0 0 0 0 0 0 -1.5098 1.7423 -2.3791 H 0 0 0 0 0 0 -8.1447 -5.2801 -4.6133 H 0 0 0 0 0 0 -9.8070 -5.5611 -5.1233 H 0 0 0 0 0 0 -9.3049 -3.9422 -4.6448 H 0 0 0 0 0 0 1.0693 2.0937 -0.3726 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M CHG 1 48 -1 M END > ZINC02149948 > -7.13563 > 8.13849e-05 > 1 > ZINC02149948-111 $$$$ ZINC02150252 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 1.5644 9.9935 0.0625 C 0 0 0 0 0 0 1.8198 8.4876 0.0363 C 0 0 0 0 0 0 2.0086 7.7787 1.2508 C 0 0 0 0 0 0 2.1455 6.3665 1.2328 C 0 0 0 0 0 0 2.1809 5.6728 -0.0052 C 0 0 0 0 0 0 1.9828 6.3818 -1.2190 C 0 0 0 0 0 0 1.8457 7.7939 -1.2012 C 0 0 0 0 0 0 1.7403 8.5671 -2.5145 C 0 0 0 0 0 0 1.8908 5.6211 -2.5416 C 0 0 0 0 0 0 2.4489 4.1672 -0.0331 C 0 0 0 0 0 0 1.2384 3.4262 0.0373 O 0 0 0 0 0 0 1.2958 2.0483 0.0008 C 0 0 0 0 0 0 2.5064 1.3178 -0.0662 C 0 0 0 0 0 0 2.4939 -0.0878 -0.0915 C 0 0 0 0 0 0 1.2739 -0.7975 -0.0467 C 0 0 0 0 0 0 1.1976 -2.2703 -0.0664 C 0 0 0 0 0 0 -0.0104 -2.8884 -0.0237 C 0 0 0 0 0 0 -1.2779 -2.0915 0.0598 C 0 0 0 0 0 0 -2.4002 -2.5929 0.1197 O 0 0 0 0 0 0 -1.1450 -0.7338 0.0747 O 0 0 0 0 0 0 0.0631 -0.0783 0.0202 C 0 0 0 0 0 0 0.0730 1.3377 0.0377 C 0 0 0 0 0 0 -1.2458 2.0947 0.1087 C 0 0 0 0 0 0 -0.1744 -4.4101 -0.0252 C 0 0 0 0 0 0 -0.0113 -5.0258 -1.4342 C 0 0 0 0 0 0 0.0346 -6.5547 -1.4196 C 0 0 0 0 0 0 0.0291 -7.1416 -0.3153 O 0 0 0 0 0 0 2.5251 -3.0245 -0.1406 C 0 0 0 0 0 0 2.2278 5.5892 2.5462 C 0 0 0 0 0 0 2.0787 8.5356 2.5759 C 0 0 0 0 0 0 1.0378 10.3024 0.9643 H 0 0 0 0 0 0 2.5060 10.5392 0.0030 H 0 0 0 0 0 0 0.9231 10.3128 -0.7576 H 0 0 0 0 0 0 2.1828 9.5594 -2.4401 H 0 0 0 0 0 0 2.2838 8.0778 -3.3214 H 0 0 0 0 0 0 0.6963 8.6708 -2.8103 H 0 0 0 0 0 0 1.2208 6.1106 -3.2470 H 0 0 0 0 0 0 2.8756 5.5298 -2.9995 H 0 0 0 0 0 0 1.4741 4.6228 -2.4103 H 0 0 0 0 0 0 3.1120 3.8939 0.7876 H 0 0 0 0 0 0 3.0040 3.9076 -0.9346 H 0 0 0 0 0 0 3.4661 1.8091 -0.0985 H 0 0 0 0 0 0 3.4375 -0.6084 -0.1441 H 0 0 0 0 0 0 -1.6084 2.1118 1.1361 H 0 0 0 0 0 0 -1.1508 3.1234 -0.2376 H 0 0 0 0 0 0 -2.0029 1.6167 -0.5132 H 0 0 0 0 0 0 0.5465 -4.8452 0.6667 H 0 0 0 0 0 0 -1.1407 -4.7101 0.3821 H 0 0 0 0 0 0 -0.8360 -4.7183 -2.0762 H 0 0 0 0 0 0 0.9052 -4.6807 -1.9097 H 0 0 0 0 0 0 3.0646 -2.7479 -1.0464 H 0 0 0 0 0 0 3.1451 -2.7888 0.7239 H 0 0 0 0 0 0 2.4147 -4.1071 -0.1658 H 0 0 0 0 0 0 3.2645 5.4905 2.8677 H 0 0 0 0 0 0 1.6592 6.0705 3.3406 H 0 0 0 0 0 0 1.7940 4.5934 2.4584 H 0 0 0 0 0 0 2.5084 9.5290 2.4555 H 0 0 0 0 0 0 1.0831 8.6350 3.0084 H 0 0 0 0 0 0 2.7238 8.0368 3.2976 H 0 0 0 0 0 0 0.1037 -7.1105 -2.5358 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 21 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 60 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC02150252 > 13.5056 > 9.45418e-05 > 1 > ZINC02150252-112 $$$$ ZINC02151006 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -1.8466 7.1035 -2.2928 C 0 0 0 0 0 0 -1.5405 5.8116 -1.5189 C 0 0 0 0 0 0 -2.7741 4.9464 -1.2618 C 0 0 0 0 0 0 -3.8997 5.2675 -1.6468 O 0 0 0 0 0 0 -2.4691 3.8359 -0.5801 O 0 0 0 0 0 0 -3.4665 2.8756 -0.2637 C 0 0 2 0 0 0 -4.3036 2.9503 -0.9601 H 0 0 0 0 0 0 -3.9173 3.1197 1.1861 C 0 0 0 0 0 0 -3.1120 2.1498 2.0683 C 0 0 0 0 0 0 -2.2055 1.3227 1.1299 C 0 0 1 0 0 0 -2.2064 0.2749 1.4338 H 0 0 0 0 0 0 -2.8982 1.4345 -0.2492 C 0 0 2 0 0 0 -1.9710 1.0495 -1.4299 C 0 0 0 0 0 0 -0.5497 1.6165 -1.3595 C 0 0 0 0 0 0 0.1384 1.3409 -0.0039 C 0 0 2 0 0 0 0.1884 0.2554 0.0957 H 0 0 0 0 0 0 -0.7315 1.8256 1.1873 C 0 0 2 0 0 0 -0.7373 2.9150 1.1298 H 0 0 0 0 0 0 -0.0975 1.4348 2.5538 C 0 0 0 0 0 0 1.3992 1.0940 2.4920 C 0 0 0 0 0 0 2.0995 1.9977 1.5050 C 0 0 0 0 0 0 3.0212 2.9026 1.8897 C 0 0 0 0 0 0 3.6318 3.8389 0.9634 C 0 0 0 0 0 0 3.0164 4.0298 -0.2226 C 0 0 0 0 0 0 1.7509 3.2904 -0.6212 C 0 0 0 0 0 0 1.6125 1.8915 0.0548 C 0 0 2 0 0 0 2.5429 0.8991 -0.6773 C 0 0 0 0 0 0 4.7996 4.4894 1.3472 N 0 0 0 0 0 0 5.3444 5.1956 0.2301 O 0 0 0 0 0 0 6.6692 4.7414 -0.0453 C 0 0 0 0 0 0 7.2763 5.4063 -1.2882 C 0 0 0 0 0 0 6.5534 5.5352 -2.3010 O 0 0 0 0 0 0 -4.0956 0.4530 -0.3104 C 0 0 0 0 0 0 -2.5515 7.7326 -1.7483 H 0 0 0 0 0 0 -0.9365 7.6819 -2.4514 H 0 0 0 0 0 0 -2.2769 6.8849 -3.2707 H 0 0 0 0 0 0 -1.0845 6.0530 -0.5586 H 0 0 0 0 0 0 -0.8122 5.2149 -2.0686 H 0 0 0 0 0 0 -3.7804 4.1583 1.4899 H 0 0 0 0 0 0 -4.9818 2.9046 1.2811 H 0 0 0 0 0 0 -3.7944 1.4893 2.6040 H 0 0 0 0 0 0 -2.5464 2.6914 2.8264 H 0 0 0 0 0 0 -1.8748 -0.0361 -1.4711 H 0 0 0 0 0 0 -2.4326 1.3431 -2.3734 H 0 0 0 0 0 0 -0.5802 2.6805 -1.5764 H 0 0 0 0 0 0 0.0384 1.1804 -2.1666 H 0 0 0 0 0 0 -0.6144 0.5864 3.0026 H 0 0 0 0 0 0 -0.2394 2.2641 3.2477 H 0 0 0 0 0 0 1.5389 0.0631 2.1652 H 0 0 0 0 0 0 1.8495 1.1696 3.4821 H 0 0 0 0 0 0 3.2852 2.9677 2.9343 H 0 0 0 0 0 0 3.4010 4.7353 -0.9482 H 0 0 0 0 0 0 1.7397 3.2003 -1.7077 H 0 0 0 0 0 0 0.9179 3.9381 -0.3474 H 0 0 0 0 0 0 2.2774 0.7919 -1.7284 H 0 0 0 0 0 0 3.5808 1.2341 -0.6457 H 0 0 0 0 0 0 2.5113 -0.0920 -0.2250 H 0 0 0 0 0 0 5.5312 3.9165 1.7403 H 0 0 0 0 0 0 7.3204 4.9408 0.8060 H 0 0 0 0 0 0 6.6702 3.6669 -0.2275 H 0 0 0 0 0 0 -4.8219 0.6237 0.4836 H 0 0 0 0 0 0 -4.6286 0.5451 -1.2574 H 0 0 0 0 0 0 -3.7684 -0.5833 -0.2211 H 0 0 0 0 0 0 8.4845 5.7240 -1.2145 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 64 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 M CHG 1 64 -1 M END > ZINC02151006 > 6_R_5_12_8_7 > 10_R_12_17_9_11 > 12_S_6_10_13_33 > 15_R_26_17_14_16 > 17_S_10_15_19_18 > 26_R_21_15_25_27 > 63.8989 > 5.00642e-05 > 1 > 6_R_5_12_8_7 > 10_R_12_17_9_11 > 12_S_6_10_13_33 > 15_R_26_17_14_16 > 17_S_10_15_19_18 > 26_R_21_15_25_27 > 6_R_5_12_8_7 > 10_R_12_17_9_11 > 12_S_6_10_13_33 > 15_R_26_17_14_16 > 17_S_10_15_19_18 > 26_R_21_15_25_27 > ZINC02151006-113 $$$$ ZINC02185447 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -8.6794 1.6141 1.4442 C 0 0 0 0 0 0 -10.0595 1.6288 1.7291 C 0 0 0 0 0 0 -10.5498 1.0777 2.9321 C 0 0 0 0 0 0 -9.6357 0.5130 3.8470 C 0 0 0 0 0 0 -8.2550 0.4963 3.5641 C 0 0 0 0 0 0 -7.7637 1.0453 2.3594 C 0 0 0 0 0 0 -6.3140 1.0083 2.0746 C 0 0 0 0 0 0 -5.7774 1.4592 1.0121 N 0 0 0 0 0 0 -4.4126 1.3652 0.8271 C 0 0 0 0 0 0 -3.7060 0.9797 -0.3050 C 0 0 0 0 0 0 -2.2792 1.0490 -0.1176 C 0 0 0 0 0 0 -1.9275 1.4921 1.1315 C 0 0 0 0 0 0 -3.3132 1.8405 2.1110 S 0 0 0 0 0 0 -0.5352 1.6722 1.6390 C 0 0 0 0 0 0 0.4896 0.9395 0.7575 C 0 0 0 0 0 0 0.1918 1.1529 -0.7381 C 0 0 0 0 0 0 -1.2226 0.6749 -1.1303 C 0 0 0 0 0 0 -4.3452 0.5004 -1.5840 C 0 0 0 0 0 0 -3.7629 -0.2106 -2.4045 O 0 0 0 0 0 0 -5.5866 0.9525 -1.7884 N 0 0 0 0 0 0 -6.4654 0.6240 -2.9000 C 0 0 0 0 0 0 -6.2173 1.5761 -4.0870 C 0 0 0 0 0 0 -7.1961 1.3024 -5.2407 C 0 0 0 0 0 0 -8.6562 1.3815 -4.7664 C 0 0 0 0 0 0 -8.9073 0.4292 -3.5865 C 0 0 0 0 0 0 -7.9312 0.7040 -2.4319 C 0 0 0 0 0 0 -12.0242 1.0913 3.2347 C 0 0 0 0 0 0 -12.4182 0.5953 4.3140 O 0 0 0 0 0 0 -8.3329 2.0437 0.5165 H 0 0 0 0 0 0 -10.7603 2.0624 1.0293 H 0 0 0 0 0 0 -10.0132 0.0916 4.7683 H 0 0 0 0 0 0 -7.5810 0.0545 4.2825 H 0 0 0 0 0 0 -5.6997 0.5396 2.8491 H 0 0 0 0 0 0 -0.4608 1.3235 2.6695 H 0 0 0 0 0 0 -0.3048 2.7379 1.6560 H 0 0 0 0 0 0 0.4434 -0.1294 0.9707 H 0 0 0 0 0 0 1.5012 1.2619 1.0052 H 0 0 0 0 0 0 0.2729 2.2190 -0.9541 H 0 0 0 0 0 0 0.9389 0.6570 -1.3582 H 0 0 0 0 0 0 -1.4708 1.0760 -2.1135 H 0 0 0 0 0 0 -1.2114 -0.4098 -1.2443 H 0 0 0 0 0 0 -5.9651 1.4762 -1.0068 H 0 0 0 0 0 0 -6.2621 -0.4007 -3.2195 H 0 0 0 0 0 0 -6.3236 2.6113 -3.7598 H 0 0 0 0 0 0 -5.1917 1.4681 -4.4431 H 0 0 0 0 0 0 -6.9997 0.3132 -5.6564 H 0 0 0 0 0 0 -7.0272 2.0157 -6.0480 H 0 0 0 0 0 0 -9.3304 1.1401 -5.5890 H 0 0 0 0 0 0 -8.8906 2.4041 -4.4666 H 0 0 0 0 0 0 -8.7995 -0.6045 -3.9175 H 0 0 0 0 0 0 -9.9345 0.5338 -3.2340 H 0 0 0 0 0 0 -8.1086 -0.0092 -1.6249 H 0 0 0 0 0 0 -8.1380 1.6919 -2.0175 H 0 0 0 0 0 0 -12.8034 1.5968 2.3962 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC02185447 > 23.6279 > 3.87428e-05 > 1 > ZINC02185447-114 $$$$ ZINC02193103 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 2.4368 2.5601 -4.8802 C 0 0 0 0 0 0 1.5821 1.7116 -3.9140 C 0 0 2 0 0 0 2.2015 1.5365 -3.0410 H 0 0 0 0 0 0 1.3000 0.3551 -4.6073 C 0 0 0 0 0 0 2.3380 -0.7265 -4.2388 C 0 0 0 0 0 0 1.9794 -2.1125 -4.7751 C 0 0 0 0 0 0 1.0896 -2.2014 -5.6492 O 0 0 0 0 0 0 0.2744 2.4224 -3.4455 C 0 0 2 0 0 0 -0.3871 2.3457 -4.3106 H 0 0 0 0 0 0 0.4220 3.9418 -3.1829 C 0 0 0 0 0 0 -0.4109 4.2770 -1.9417 C 0 0 0 0 0 0 -0.4069 2.9889 -1.1108 C 0 0 1 0 0 0 -1.3198 2.9632 -0.5136 H 0 0 0 0 0 0 -0.4967 1.8684 -2.1846 C 0 0 2 0 0 0 -0.1207 0.4871 -1.5781 C 0 0 0 0 0 0 1.0698 0.4543 -0.6190 C 0 0 0 0 0 0 0.9311 1.4728 0.5266 C 0 0 2 0 0 0 -0.0208 1.2211 0.9970 H 0 0 0 0 0 0 0.7603 2.9002 -0.0652 C 0 0 1 0 0 0 0.4254 3.5471 0.7443 H 0 0 0 0 0 0 2.1294 3.4798 -0.4870 C 0 0 0 0 0 0 3.1079 3.5230 0.6917 C 0 0 0 0 0 0 3.3542 2.1344 1.3069 C 0 0 1 0 0 0 3.8837 2.3118 2.2445 H 0 0 0 0 0 0 2.0234 1.3899 1.6654 C 0 0 2 0 0 0 2.3386 -0.0725 2.1206 C 0 0 0 0 0 0 3.3927 -0.8487 1.2989 C 0 0 0 0 0 0 4.6753 -0.0404 1.0824 C 0 0 1 0 0 0 5.3296 -0.5827 0.3971 H 0 0 0 0 0 0 4.3501 1.3181 0.4541 C 0 0 0 0 0 0 5.3439 0.1723 2.3192 O 0 0 0 0 0 0 6.2804 -0.6943 2.7257 C 0 0 0 0 0 0 6.9137 -0.5814 3.7728 O 0 0 0 0 0 0 1.4204 2.0732 2.9220 C 0 0 0 0 0 0 -1.9796 1.7154 -2.6189 C 0 0 0 0 0 0 2.8853 3.4260 -4.3972 H 0 0 0 0 0 0 3.2643 1.9720 -5.2789 H 0 0 0 0 0 0 1.8465 2.9084 -5.7280 H 0 0 0 0 0 0 0.2996 -0.0095 -4.3825 H 0 0 0 0 0 0 1.2824 0.4745 -5.6917 H 0 0 0 0 0 0 3.3232 -0.4605 -4.6183 H 0 0 0 0 0 0 2.4243 -0.8154 -3.1568 H 0 0 0 0 0 0 0.1110 4.5310 -4.0460 H 0 0 0 0 0 0 1.4562 4.2087 -2.9878 H 0 0 0 0 0 0 -1.4301 4.5153 -2.2460 H 0 0 0 0 0 0 -0.0443 5.1478 -1.3989 H 0 0 0 0 0 0 0.0043 -0.2797 -2.3368 H 0 0 0 0 0 0 -0.9685 0.1283 -0.9933 H 0 0 0 0 0 0 2.0013 0.5748 -1.1579 H 0 0 0 0 0 0 1.0730 -0.5551 -0.2159 H 0 0 0 0 0 0 2.5556 2.9069 -1.3075 H 0 0 0 0 0 0 2.0252 4.5019 -0.8444 H 0 0 0 0 0 0 2.7195 4.1994 1.4531 H 0 0 0 0 0 0 4.0522 3.9631 0.3697 H 0 0 0 0 0 0 2.7232 -0.0496 3.1413 H 0 0 0 0 0 0 1.4174 -0.6533 2.1780 H 0 0 0 0 0 0 3.6255 -1.7864 1.8037 H 0 0 0 0 0 0 3.0132 -1.1465 0.3249 H 0 0 0 0 0 0 5.2772 1.8792 0.3354 H 0 0 0 0 0 0 3.9720 1.1697 -0.5547 H 0 0 0 0 0 0 6.3986 -1.5059 2.0068 H 0 0 0 0 0 0 0.5128 1.5667 3.2522 H 0 0 0 0 0 0 2.1154 2.0588 3.7624 H 0 0 0 0 0 0 1.1616 3.1171 2.7582 H 0 0 0 0 0 0 -2.6313 1.4729 -1.7792 H 0 0 0 0 0 0 -2.3775 2.6185 -3.0807 H 0 0 0 0 0 0 -2.0862 0.9125 -3.3504 H 0 0 0 0 0 0 2.6196 -3.0685 -4.2886 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 68 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 35 67 1 0 0 0 M CHG 1 68 -1 M END > ZINC02193103 > 2_R_8_4_1_3 > 8_S_14_2_10_9 > 12_R_14_19_11_13 > 14_R_12_8_15_35 > 17_R_25_19_16_18 > 19_R_12_17_21_20 > 23_R_25_30_22_24 > 25_S_17_23_26_34 > 28_S_31_30_27_29 > 51.886 > 9.68085e-05 > 1 > 2_R_8_4_1_3 > 8_S_14_2_10_9 > 12_R_14_19_11_13 > 14_R_12_8_15_35 > 17_R_25_19_16_18 > 19_R_12_17_21_20 > 23_R_25_30_22_24 > 25_S_17_23_26_34 > 28_S_31_30_27_29 > 2_R_8_4_1_3 > 8_S_14_2_10_9 > 12_R_14_19_11_13 > 14_R_12_8_15_35 > 17_R_25_19_16_18 > 19_R_12_17_21_20 > 23_R_25_30_22_24 > 25_S_17_23_26_34 > 28_S_31_30_27_29 > ZINC02193103-115 $$$$ ZINC02208173 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -3.6106 -1.4262 4.5983 C 0 0 0 0 0 0 -3.8047 -1.7791 3.1194 C 0 0 0 0 0 0 -2.5316 -2.3522 2.4807 C 0 0 0 0 0 0 -2.7318 -2.7050 0.9884 C 0 0 0 0 0 0 -1.4892 -3.2624 0.2272 C 0 0 1 0 0 0 -1.8720 -3.4548 -1.2701 C 0 0 0 0 0 0 -0.7610 -4.0149 -2.1959 C 0 0 0 0 0 0 -1.3225 -4.5464 -3.5135 C 0 0 0 0 0 0 -2.4026 -4.0714 -3.9266 O 0 0 0 0 0 0 -0.3019 -2.2922 0.3176 C 0 0 0 0 0 0 1.0514 -2.5450 0.4266 C 0 0 0 0 0 0 2.0239 -1.1012 0.3855 S 0 0 0 0 0 0 0.5502 -0.1751 0.1648 C 0 0 0 0 0 0 -0.5486 -0.9192 0.1335 N 0 0 0 0 0 0 0.5173 1.1980 -0.0014 N 0 0 0 0 0 0 1.4721 2.1277 -0.1632 C 0 0 0 0 0 0 2.5264 2.2534 0.7651 C 0 0 0 0 0 0 3.5146 3.2409 0.5877 C 0 0 0 0 0 0 3.4535 4.1129 -0.5186 C 0 0 0 0 0 0 2.3943 3.9944 -1.4416 C 0 0 0 0 0 0 1.4061 3.0069 -1.2625 C 0 0 0 0 0 0 4.5167 5.1737 -0.7121 C 0 0 0 0 0 0 -1.1341 -4.6386 0.8794 C 0 0 0 0 0 0 -0.2353 -4.7975 1.7126 O 0 0 0 0 0 0 -1.9841 -5.6184 0.5157 O 0 0 0 0 0 0 -1.7527 -6.9460 0.9426 C 0 0 0 0 0 0 -2.7119 -7.8755 0.1956 C 0 0 0 0 0 0 -3.3325 -2.3057 5.1798 H 0 0 0 0 0 0 -2.8258 -0.6795 4.7236 H 0 0 0 0 0 0 -4.5278 -1.0202 5.0252 H 0 0 0 0 0 0 -4.1153 -0.8870 2.5738 H 0 0 0 0 0 0 -4.6187 -2.4987 3.0228 H 0 0 0 0 0 0 -2.2200 -3.2358 3.0382 H 0 0 0 0 0 0 -1.7237 -1.6267 2.5833 H 0 0 0 0 0 0 -3.0801 -1.8106 0.4707 H 0 0 0 0 0 0 -3.5528 -3.4181 0.9017 H 0 0 0 0 0 0 -2.7524 -4.0956 -1.3434 H 0 0 0 0 0 0 -2.1936 -2.4992 -1.6854 H 0 0 0 0 0 0 -0.0219 -3.2470 -2.4207 H 0 0 0 0 0 0 -0.2294 -4.8393 -1.7234 H 0 0 0 0 0 0 1.5358 -3.5052 0.5138 H 0 0 0 0 0 0 -0.3850 1.4552 -0.3688 H 0 0 0 0 0 0 2.5791 1.5941 1.6190 H 0 0 0 0 0 0 4.3169 3.3224 1.3058 H 0 0 0 0 0 0 2.3340 4.6556 -2.2933 H 0 0 0 0 0 0 0.6051 2.9221 -1.9826 H 0 0 0 0 0 0 4.2198 6.0979 -0.2162 H 0 0 0 0 0 0 5.4704 4.8490 -0.2951 H 0 0 0 0 0 0 4.6675 5.3834 -1.7714 H 0 0 0 0 0 0 -0.7205 -7.2309 0.7328 H 0 0 0 0 0 0 -1.9051 -7.0195 2.0200 H 0 0 0 0 0 0 -2.5595 -8.9134 0.4895 H 0 0 0 0 0 0 -3.7501 -7.6131 0.3985 H 0 0 0 0 0 0 -2.5549 -7.8047 -0.8820 H 0 0 0 0 0 0 -0.6532 -5.4348 -4.0813 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 55 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02208173 > 5_R_23_10_6_4 > -9.5151 > 8.57216e-05 > 1 > 5_R_23_10_6_4 > 5_R_23_10_6_4 > ZINC02208173-116 $$$$ ZINC02209655 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 1.7355 4.2190 1.1457 C 0 0 0 0 0 0 1.2873 3.7162 -0.2408 C 0 0 0 0 0 0 2.3865 4.0968 -1.2563 C 0 0 0 0 0 0 -0.0067 4.4433 -0.6564 C 0 0 0 0 0 0 1.0277 2.2002 -0.1788 C 0 0 0 0 0 0 0.0462 1.6953 0.7067 C 0 0 0 0 0 0 -0.2184 0.3144 0.7867 C 0 0 0 0 0 0 0.4917 -0.5946 -0.0205 C 0 0 0 0 0 0 1.4768 -0.1049 -0.9032 C 0 0 0 0 0 0 1.7399 1.2762 -0.9830 C 0 0 0 0 0 0 0.1966 -2.0819 0.0924 C 0 0 0 0 0 0 0.7552 -2.8430 -0.9629 O 0 0 0 0 0 0 0.5742 -4.1640 -0.9887 C 0 0 0 0 0 0 -0.0923 -4.7840 -0.1564 O 0 0 0 0 0 0 1.2489 -4.6617 -2.0855 N 0 0 0 0 0 0 1.4594 -5.9911 -2.5453 C 0 0 0 0 0 0 0.7771 -7.0921 -1.9727 C 0 0 0 0 0 0 0.9882 -8.4143 -2.4334 C 0 0 0 0 0 0 1.8937 -8.6395 -3.4907 C 0 0 0 0 0 0 2.5700 -7.5397 -4.0691 C 0 0 0 0 0 0 2.3717 -6.2146 -3.6209 C 0 0 0 0 0 0 3.1464 -5.1062 -4.3156 C 0 0 0 0 0 0 2.9872 -3.9125 -3.9633 O 0 0 0 0 0 0 2.0659 -9.9457 -3.9052 O 0 0 0 0 0 0 2.9750 -10.1942 -4.9668 C 0 0 0 0 0 0 0.3503 -9.5208 -1.9054 O 0 0 0 0 0 0 -0.5425 -9.3286 -0.8194 C 0 0 0 0 0 0 2.6397 3.7044 1.4735 H 0 0 0 0 0 0 1.9522 5.2874 1.1320 H 0 0 0 0 0 0 0.9743 4.0559 1.9082 H 0 0 0 0 0 0 2.1205 3.7929 -2.2696 H 0 0 0 0 0 0 2.5499 5.1745 -1.2803 H 0 0 0 0 0 0 3.3428 3.6356 -1.0061 H 0 0 0 0 0 0 -0.8146 4.2861 0.0578 H 0 0 0 0 0 0 0.1475 5.5197 -0.7348 H 0 0 0 0 0 0 -0.3577 4.0901 -1.6269 H 0 0 0 0 0 0 -0.5165 2.3677 1.3360 H 0 0 0 0 0 0 -0.9716 -0.0486 1.4704 H 0 0 0 0 0 0 2.0371 -0.7858 -1.5307 H 0 0 0 0 0 0 2.5004 1.5938 -1.6791 H 0 0 0 0 0 0 0.5860 -2.4428 1.0453 H 0 0 0 0 0 0 -0.8847 -2.2258 0.1073 H 0 0 0 0 0 0 1.7779 -3.9741 -2.6337 H 0 0 0 0 0 0 0.0800 -6.9169 -1.1739 H 0 0 0 0 0 0 3.2656 -7.6826 -4.8811 H 0 0 0 0 0 0 3.0019 -11.2635 -5.1743 H 0 0 0 0 0 0 2.6662 -9.6882 -5.8826 H 0 0 0 0 0 0 3.9876 -9.8834 -4.7055 H 0 0 0 0 0 0 -0.0351 -8.8911 0.0416 H 0 0 0 0 0 0 -1.3851 -8.6968 -1.1037 H 0 0 0 0 0 0 -0.9440 -10.2932 -0.5100 H 0 0 0 0 0 0 3.9359 -5.4128 -5.2377 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC02209655 > 7.86286 > 8.62852e-05 > 1 > ZINC02209655-117 $$$$ ZINC02257603 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.5819 4.0994 1.3906 C 0 0 0 0 0 0 2.7425 2.8301 1.2209 C 0 0 0 0 0 0 1.3793 3.1903 1.0973 O 0 0 0 0 0 0 0.4519 2.2327 0.9064 C 0 0 0 0 0 0 0.7184 1.0290 0.8664 O 0 0 0 0 0 0 -0.9275 2.7793 0.7563 C 0 0 0 0 0 0 -1.1935 4.1675 0.8469 C 0 0 0 0 0 0 -2.5051 4.6564 0.6924 C 0 0 0 0 0 0 -3.5678 3.7682 0.4334 C 0 0 0 0 0 0 -3.3123 2.3851 0.3418 C 0 0 0 0 0 0 -2.0017 1.8941 0.5068 C 0 0 0 0 0 0 -4.8858 4.2579 0.2667 N 0 0 0 0 0 0 -5.3121 5.1018 -0.7588 C 0 0 0 0 0 0 -6.6511 5.3170 -0.5884 C 0 0 0 0 0 0 -7.0733 4.5932 0.5581 C 0 0 0 0 0 0 -5.9802 3.9616 1.0802 C 0 0 0 0 0 0 -5.8777 3.1006 2.2566 C 0 0 0 0 0 0 -4.9252 3.3497 3.2685 C 0 0 0 0 0 0 -4.8387 2.5112 4.3965 C 0 0 0 0 0 0 -5.7145 1.4153 4.5312 C 0 0 0 0 0 0 -6.6752 1.1656 3.5305 C 0 0 0 0 0 0 -6.7560 2.0068 2.4035 C 0 0 0 0 0 0 -5.6180 0.5089 5.7401 C 0 0 0 0 0 0 -4.3980 5.6359 -1.8270 C 0 0 0 0 0 0 -4.0017 7.1063 -1.6022 C 0 0 0 0 0 0 -2.8892 7.5499 -2.5501 C 0 0 0 0 0 0 -2.8160 6.9964 -3.6689 O 0 0 0 0 0 0 4.6400 3.8568 1.4857 H 0 0 0 0 0 0 3.4651 4.7611 0.5317 H 0 0 0 0 0 0 3.2812 4.6514 2.2813 H 0 0 0 0 0 0 2.8749 2.1707 2.0798 H 0 0 0 0 0 0 3.0628 2.2833 0.3326 H 0 0 0 0 0 0 -0.3993 4.8788 1.0228 H 0 0 0 0 0 0 -2.6929 5.7181 0.7552 H 0 0 0 0 0 0 -4.1269 1.7040 0.1449 H 0 0 0 0 0 0 -1.8230 0.8312 0.4303 H 0 0 0 0 0 0 -7.2600 5.9358 -1.2312 H 0 0 0 0 0 0 -8.0707 4.5499 0.9684 H 0 0 0 0 0 0 -4.2522 4.1897 3.1731 H 0 0 0 0 0 0 -4.0954 2.7160 5.1529 H 0 0 0 0 0 0 -7.3520 0.3286 3.6184 H 0 0 0 0 0 0 -7.4915 1.8093 1.6375 H 0 0 0 0 0 0 -4.8996 -0.2893 5.5528 H 0 0 0 0 0 0 -5.2919 1.0674 6.6179 H 0 0 0 0 0 0 -6.5841 0.0578 5.9675 H 0 0 0 0 0 0 -3.5018 5.0214 -1.9185 H 0 0 0 0 0 0 -4.8920 5.5530 -2.7955 H 0 0 0 0 0 0 -4.8606 7.7611 -1.7390 H 0 0 0 0 0 0 -3.6497 7.2555 -0.5834 H 0 0 0 0 0 0 -2.1280 8.4487 -2.1332 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 M CHG 1 50 -1 M END > ZINC02257603 > 0.44271 > 4.93777e-05 > 1 > ZINC02257603-118 $$$$ ZINC02304291 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -6.2773 -2.8939 1.8005 C 0 0 0 0 0 0 -6.3644 -2.2695 0.4019 C 0 0 0 0 0 0 -6.1391 -0.8229 0.4323 N 0 0 0 0 0 0 -7.3846 -0.0597 0.5339 C 0 0 0 0 0 0 -7.9163 0.3583 -0.8432 C 0 0 0 0 0 0 -4.9030 -0.2488 0.3725 C 0 0 0 0 0 0 -4.7498 1.1526 0.2417 C 0 0 0 0 0 0 -3.4744 1.7446 0.1795 C 0 0 0 0 0 0 -2.3107 0.9563 0.2470 C 0 0 0 0 0 0 -2.4479 -0.4428 0.3783 C 0 0 0 0 0 0 -3.7251 -1.0321 0.4391 C 0 0 0 0 0 0 -1.1187 1.5854 0.1824 N 0 0 0 0 0 0 0.1675 1.0445 0.2233 C 0 0 0 0 0 0 1.3537 1.7053 0.1601 C 0 0 0 0 0 0 2.6029 0.9401 0.2204 C 0 0 0 0 0 0 2.6704 -0.2845 0.3263 O 0 0 0 0 0 0 3.7351 1.6395 0.1545 N 0 0 0 0 0 0 3.8644 2.9639 0.0392 C 0 0 0 0 0 0 5.0043 3.4198 -0.0056 O 0 0 0 0 0 0 2.7278 3.7222 -0.0212 N 0 0 0 0 0 0 1.4691 3.1751 0.0319 C 0 0 0 0 0 0 0.4564 3.8868 -0.0255 O 0 0 0 0 0 0 2.8577 5.2107 -0.1508 C 0 0 0 0 0 0 3.5150 5.6649 -1.4787 C 0 0 0 0 0 0 3.4983 7.1977 -1.6015 C 0 0 0 0 0 0 4.1680 7.8620 -0.3866 C 0 0 0 0 0 0 3.5102 7.4170 0.9307 C 0 0 0 0 0 0 3.5270 5.8860 1.0731 C 0 0 0 0 0 0 -5.3007 -2.7314 2.2560 H 0 0 0 0 0 0 -7.0277 -2.4698 2.4678 H 0 0 0 0 0 0 -6.4464 -3.9697 1.7543 H 0 0 0 0 0 0 -7.3465 -2.4811 -0.0241 H 0 0 0 0 0 0 -5.6589 -2.7492 -0.2771 H 0 0 0 0 0 0 -8.1425 -0.6566 1.0440 H 0 0 0 0 0 0 -7.2438 0.8131 1.1721 H 0 0 0 0 0 0 -8.8418 0.9254 -0.7439 H 0 0 0 0 0 0 -7.2018 0.9814 -1.3805 H 0 0 0 0 0 0 -8.1273 -0.5126 -1.4639 H 0 0 0 0 0 0 -5.6042 1.8066 0.1777 H 0 0 0 0 0 0 -3.4022 2.8173 0.0773 H 0 0 0 0 0 0 -1.5919 -1.0948 0.4370 H 0 0 0 0 0 0 -3.7706 -2.1036 0.5467 H 0 0 0 0 0 0 -1.1609 2.5985 0.0925 H 0 0 0 0 0 0 0.1818 -0.0306 0.3159 H 0 0 0 0 0 0 4.5921 1.1120 0.1962 H 0 0 0 0 0 0 1.8729 5.6764 -0.1864 H 0 0 0 0 0 0 4.5485 5.3261 -1.5495 H 0 0 0 0 0 0 2.9874 5.2279 -2.3275 H 0 0 0 0 0 0 2.4692 7.5489 -1.6902 H 0 0 0 0 0 0 4.0060 7.5016 -2.5177 H 0 0 0 0 0 0 4.1144 8.9473 -0.4804 H 0 0 0 0 0 0 5.2288 7.6070 -0.3695 H 0 0 0 0 0 0 2.4817 7.7791 0.9672 H 0 0 0 0 0 0 4.0262 7.8736 1.7761 H 0 0 0 0 0 0 3.0078 5.6019 1.9893 H 0 0 0 0 0 0 4.5615 5.5635 1.1914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 M END > ZINC02304291 > 10.7641 > 4.68704e-05 > 1 > ZINC02304291-119 $$$$ ZINC02358955 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.6343 3.1139 -0.6434 C 0 0 0 0 0 0 -3.2826 2.8512 0.0412 C 0 0 2 0 0 0 -3.3551 3.2472 1.0551 H 0 0 0 0 0 0 -2.1808 3.6427 -0.6590 C 0 0 0 0 0 0 -1.0784 3.0868 -1.2001 C 0 0 0 0 0 0 -0.8558 1.5736 -1.1474 C 0 0 2 0 0 0 -0.3088 1.2728 -2.0416 H 0 0 0 0 0 0 -2.2315 0.8700 -1.1551 C 0 0 2 0 0 0 -2.7881 1.2417 -2.0170 H 0 0 0 0 0 0 -2.9614 1.3299 0.1242 C 0 0 1 0 0 0 -3.9009 0.7838 0.2188 H 0 0 0 0 0 0 -2.1082 0.9883 1.3709 C 0 0 0 0 0 0 -0.8066 1.5619 1.2864 O 0 0 0 0 0 0 -0.0681 1.1623 0.1301 C 0 0 2 0 0 0 0.0305 0.0774 0.1659 H 0 0 0 0 0 0 1.3638 1.6790 0.1497 C 0 0 0 0 0 0 1.7557 2.6895 1.0494 C 0 0 0 0 0 0 3.0766 3.1729 1.0406 C 0 0 0 0 0 0 4.0283 2.6529 0.1285 C 0 0 0 0 0 0 3.6414 1.6362 -0.7747 C 0 0 0 0 0 0 2.3086 1.1553 -0.7554 C 0 0 0 0 0 0 4.6081 1.1681 -1.6408 O 0 0 0 0 0 0 4.2578 0.1546 -2.5689 C 0 0 0 0 0 0 5.3369 3.0831 0.0593 O 0 0 0 0 0 0 5.7606 4.1296 0.9250 C 0 0 0 0 0 0 7.2125 4.5243 0.7178 C 0 0 0 0 0 0 7.8071 5.4546 1.5957 C 0 0 0 0 0 0 9.1494 5.8448 1.4159 C 0 0 0 0 0 0 9.9166 5.3136 0.3564 C 0 0 0 0 0 0 9.3171 4.3830 -0.5208 C 0 0 0 0 0 0 7.9742 3.9900 -0.3443 C 0 0 0 0 0 0 11.3497 5.7349 0.1657 C 0 0 0 0 0 0 11.9999 5.2453 -0.7852 O 0 0 0 0 0 0 -2.1783 -0.6595 -1.3442 C 0 0 0 0 0 0 -0.0345 3.9156 -1.9275 C 0 0 0 0 0 0 -5.4470 2.6100 -0.1197 H 0 0 0 0 0 0 -4.8679 4.1790 -0.6561 H 0 0 0 0 0 0 -4.6354 2.7636 -1.6759 H 0 0 0 0 0 0 -2.3224 4.7123 -0.7148 H 0 0 0 0 0 0 -2.0194 -0.0909 1.4975 H 0 0 0 0 0 0 -2.5928 1.3574 2.2751 H 0 0 0 0 0 0 1.0402 3.1033 1.7450 H 0 0 0 0 0 0 3.3342 3.9481 1.7447 H 0 0 0 0 0 0 1.9841 0.3834 -1.4342 H 0 0 0 0 0 0 3.9374 -0.7564 -2.0618 H 0 0 0 0 0 0 3.4723 0.4899 -3.2473 H 0 0 0 0 0 0 5.1306 -0.0939 -3.1726 H 0 0 0 0 0 0 5.1489 5.0181 0.7620 H 0 0 0 0 0 0 5.6407 3.8195 1.9641 H 0 0 0 0 0 0 7.2391 5.8756 2.4109 H 0 0 0 0 0 0 9.6089 6.5573 2.0862 H 0 0 0 0 0 0 9.9045 3.9768 -1.3320 H 0 0 0 0 0 0 7.5376 3.2786 -1.0294 H 0 0 0 0 0 0 -3.1843 -1.0720 -1.4245 H 0 0 0 0 0 0 -1.6482 -0.9182 -2.2612 H 0 0 0 0 0 0 -1.6838 -1.1756 -0.5229 H 0 0 0 0 0 0 0.0632 3.5798 -2.9598 H 0 0 0 0 0 0 -0.3050 4.9715 -1.9420 H 0 0 0 0 0 0 0.9411 3.8331 -1.4506 H 0 0 0 0 0 0 11.8430 6.5629 0.9649 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC02358955 > 2_R_10_4_1_3 > 6_S_14_5_8_7 > 8_S_6_10_34_9 > 10_S_12_8_2_11 > 14_S_13_16_6_15 > 44.3236 > 9.32212e-05 > 1 > 2_R_10_4_1_3 > 6_S_14_5_8_7 > 8_S_6_10_34_9 > 10_S_12_8_2_11 > 14_S_13_16_6_15 > 2_R_10_4_1_3 > 6_S_14_5_8_7 > 8_S_6_10_34_9 > 10_S_12_8_2_11 > 14_S_13_16_6_15 > ZINC02358955-120 $$$$ ZINC02380618 3D Structure written by MMmdl. 53 53 0 0 1 0 999 V2000 -0.4905 1.1218 -0.4796 C 0 0 0 0 0 0 -0.3688 2.5854 -0.1558 C 0 0 0 0 0 0 -1.3463 3.4426 0.2834 C 0 0 0 0 0 0 -0.7357 4.7095 0.4505 C 0 0 0 0 0 0 0.5919 4.6406 0.1173 C 0 0 0 0 0 0 0.8251 3.3102 -0.2718 N 0 0 0 0 0 0 2.0768 2.7276 -0.7415 C 0 0 0 0 0 0 2.0896 2.5823 -2.2733 C 0 0 0 0 0 0 3.4229 2.0401 -2.8044 C 0 0 0 0 0 0 3.3853 1.9130 -4.2535 N 0 0 0 0 0 0 4.4850 1.5647 -5.0065 C 0 0 0 0 0 0 5.6117 1.3300 -4.5738 O 0 0 0 0 0 0 4.1072 1.5271 -6.3040 O 0 0 0 0 0 0 4.9789 1.1971 -7.3933 C 0 0 0 0 0 0 5.5105 -0.2476 -7.2798 C 0 0 0 0 0 0 4.0746 1.2952 -8.6341 C 0 0 0 0 0 0 6.1268 2.2194 -7.5338 C 0 0 0 0 0 0 1.6115 5.7700 0.1761 C 0 0 0 0 0 0 0.9073 7.1069 0.5005 C 0 0 0 0 0 0 2.6310 5.5392 1.3110 C 0 0 0 0 0 0 2.3329 5.9931 -1.1703 C 0 0 0 0 0 0 -2.7726 3.0810 0.5299 C 0 0 0 0 0 0 -3.1760 1.9121 0.3290 O 0 0 0 0 0 0 -0.8551 0.5773 0.3917 H 0 0 0 0 0 0 -1.2234 0.9766 -1.2735 H 0 0 0 0 0 0 0.4349 0.6505 -0.7962 H 0 0 0 0 0 0 -1.2699 5.5815 0.7957 H 0 0 0 0 0 0 2.9207 3.3198 -0.4128 H 0 0 0 0 0 0 2.2205 1.7634 -0.2557 H 0 0 0 0 0 0 1.2753 1.9270 -2.5829 H 0 0 0 0 0 0 1.8774 3.5505 -2.7273 H 0 0 0 0 0 0 4.2401 2.7055 -2.5196 H 0 0 0 0 0 0 3.6372 1.0642 -2.3656 H 0 0 0 0 0 0 2.5265 2.0691 -4.7585 H 0 0 0 0 0 0 4.6947 -0.9605 -7.1560 H 0 0 0 0 0 0 6.0671 -0.5341 -8.1722 H 0 0 0 0 0 0 6.1844 -0.3705 -6.4318 H 0 0 0 0 0 0 3.6594 2.2979 -8.7434 H 0 0 0 0 0 0 4.6224 1.0641 -9.5480 H 0 0 0 0 0 0 3.2356 0.6013 -8.5685 H 0 0 0 0 0 0 6.8202 2.1742 -6.6938 H 0 0 0 0 0 0 6.7093 2.0361 -8.4368 H 0 0 0 0 0 0 5.7440 3.2389 -7.5884 H 0 0 0 0 0 0 0.4030 7.0695 1.4670 H 0 0 0 0 0 0 1.6095 7.9396 0.5390 H 0 0 0 0 0 0 0.1542 7.3493 -0.2507 H 0 0 0 0 0 0 3.2219 4.6364 1.1888 H 0 0 0 0 0 0 3.3314 6.3704 1.3914 H 0 0 0 0 0 0 2.1191 5.4487 2.2700 H 0 0 0 0 0 0 1.6101 6.1170 -1.9776 H 0 0 0 0 0 0 2.9497 6.8914 -1.1439 H 0 0 0 0 0 0 2.9979 5.1819 -1.4486 H 0 0 0 0 0 0 -3.5483 3.9747 0.9375 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC02380618 > -4.47871 > 5.82047e-05 > 1 > ZINC02380618-121 $$$$ ZINC02381461 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 1.9558 5.1204 -8.9480 C 0 0 0 0 0 0 1.4243 3.8273 -9.6019 C 0 0 0 0 0 0 1.5271 3.9661 -11.1304 C 0 0 0 0 0 0 -0.0499 3.5565 -9.2268 C 0 0 0 0 0 0 2.2568 2.7015 -9.3037 O 0 0 0 0 0 0 2.4229 2.1862 -8.0635 C 0 0 0 0 0 0 1.9897 2.6810 -7.0211 O 0 0 0 0 0 0 3.1125 1.0062 -8.1810 N 0 0 0 0 0 0 3.5194 0.0936 -7.1264 C 0 0 1 0 0 0 3.6971 0.6620 -6.2125 H 0 0 0 0 0 0 2.4407 -0.9806 -6.8694 C 0 0 0 0 0 0 1.1238 -0.4089 -6.4257 C 0 0 0 0 0 0 0.8386 0.0889 -5.1844 C 0 0 0 0 0 0 -0.4592 0.5952 -5.1456 N 0 0 0 0 0 0 -1.0419 0.4190 -6.3990 C 0 0 0 0 0 0 -0.0536 -0.2079 -7.2157 C 0 0 0 0 0 0 -0.3885 -0.4772 -8.5633 C 0 0 0 0 0 0 -1.6572 -0.1527 -9.0843 C 0 0 0 0 0 0 -2.6225 0.4564 -8.2618 C 0 0 0 0 0 0 -2.3145 0.7435 -6.9192 C 0 0 0 0 0 0 -0.9462 1.1864 -3.9330 C 0 0 0 0 0 0 -2.1037 1.6110 -3.9568 O 0 0 0 0 0 0 -0.1646 1.2628 -2.8322 O 0 0 0 0 0 0 -0.6369 1.8749 -1.6417 C 0 0 0 0 0 0 0.0341 1.1787 -0.4447 C 0 0 0 0 0 0 -0.3656 1.8435 0.8830 C 0 0 0 0 0 0 -0.0437 3.3473 0.8717 C 0 0 0 0 0 0 -0.7032 4.0485 -0.3276 C 0 0 0 0 0 0 -0.3041 3.3798 -1.6533 C 0 0 0 0 0 0 4.8625 -0.5019 -7.5561 C 0 0 0 0 0 0 5.1203 -0.4868 -8.7844 O 0 0 0 0 0 0 3.0059 5.2818 -9.1932 H 0 0 0 0 0 0 1.3967 5.9925 -9.2864 H 0 0 0 0 0 0 1.8750 5.0912 -7.8614 H 0 0 0 0 0 0 1.1800 3.0615 -11.6312 H 0 0 0 0 0 0 0.9289 4.7995 -11.4987 H 0 0 0 0 0 0 2.5588 4.1337 -11.4422 H 0 0 0 0 0 0 -0.1905 3.4730 -8.1487 H 0 0 0 0 0 0 -0.7018 4.3578 -9.5732 H 0 0 0 0 0 0 -0.4040 2.6244 -9.6688 H 0 0 0 0 0 0 3.5701 0.7943 -9.0610 H 0 0 0 0 0 0 2.8166 -1.6740 -6.1159 H 0 0 0 0 0 0 2.3119 -1.5787 -7.7721 H 0 0 0 0 0 0 1.4953 0.1442 -4.3278 H 0 0 0 0 0 0 0.3615 -0.9294 -9.1957 H 0 0 0 0 0 0 -1.8823 -0.3676 -10.1191 H 0 0 0 0 0 0 -3.5941 0.7092 -8.6609 H 0 0 0 0 0 0 -3.0445 1.2205 -6.2832 H 0 0 0 0 0 0 -1.7163 1.7429 -1.5487 H 0 0 0 0 0 0 -0.2393 0.1231 -0.4295 H 0 0 0 0 0 0 1.1185 1.2146 -0.5599 H 0 0 0 0 0 0 -1.4328 1.6982 1.0562 H 0 0 0 0 0 0 0.1512 1.3577 1.7114 H 0 0 0 0 0 0 1.0374 3.4895 0.8288 H 0 0 0 0 0 0 -0.3773 3.8075 1.8026 H 0 0 0 0 0 0 -0.4221 5.1021 -0.3451 H 0 0 0 0 0 0 -1.7882 4.0199 -0.2190 H 0 0 0 0 0 0 0.7638 3.5186 -1.8282 H 0 0 0 0 0 0 -0.8175 3.8684 -2.4825 H 0 0 0 0 0 0 5.5937 -0.9695 -6.6594 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC02381461 > 9_S_8_30_11_10 > -34.1449 > 8.40963e-05 > 1 > 9_S_8_30_11_10 > 9_S_8_30_11_10 > ZINC02381461-122 $$$$ ZINC02382579 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -3.0430 5.3896 -0.5344 C 0 0 0 0 0 0 -2.7832 4.4089 -1.6975 C 0 0 0 0 0 0 -2.5422 5.2178 -2.9835 C 0 0 0 0 0 0 -3.9792 3.4581 -1.9268 C 0 0 0 0 0 0 -1.5630 3.6826 -1.5163 O 0 0 0 0 0 0 -1.3465 2.7964 -0.5167 C 0 0 0 0 0 0 -2.1110 2.5831 0.4261 O 0 0 0 0 0 0 -0.1582 2.1572 -0.7636 N 0 0 0 0 0 0 0.4934 1.1304 0.0310 C 0 0 1 0 0 0 0.2409 1.2790 1.0817 H 0 0 0 0 0 0 0.0584 -0.2824 -0.4136 C 0 0 0 0 0 0 -1.4145 -0.5328 -0.2526 C 0 0 0 0 0 0 -2.0650 -0.7939 0.9217 C 0 0 0 0 0 0 -3.4362 -0.9186 0.7050 N 0 0 0 0 0 0 -3.6897 -0.7322 -0.6526 C 0 0 0 0 0 0 -2.4251 -0.4851 -1.2661 C 0 0 0 0 0 0 -2.4068 -0.2377 -2.6586 C 0 0 0 0 0 0 -3.5913 -0.2463 -3.4222 C 0 0 0 0 0 0 -4.8282 -0.5008 -2.8019 C 0 0 0 0 0 0 -4.8777 -0.7429 -1.4167 C 0 0 0 0 0 0 -4.3029 -1.1801 1.8178 C 0 0 0 0 0 0 -5.5051 -1.2879 1.5644 O 0 0 0 0 0 0 -3.8163 -1.3106 3.0666 O 0 0 0 0 0 0 -4.7082 -1.5387 4.1397 C 0 0 0 0 0 0 -3.9479 -1.6482 5.4438 C 0 0 0 0 0 0 -4.1192 -0.8283 6.4921 C 0 0 0 0 0 0 2.0005 1.3605 -0.1081 C 0 0 0 0 0 0 2.3839 2.0007 -1.1174 O 0 0 0 0 0 0 -2.1789 6.0315 -0.3613 H 0 0 0 0 0 0 -3.8987 6.0314 -0.7427 H 0 0 0 0 0 0 -3.2546 4.8683 0.3993 H 0 0 0 0 0 0 -2.3328 4.5601 -3.8280 H 0 0 0 0 0 0 -3.4087 5.8258 -3.2433 H 0 0 0 0 0 0 -1.6875 5.8865 -2.8737 H 0 0 0 0 0 0 -4.2141 2.8720 -1.0378 H 0 0 0 0 0 0 -4.8801 4.0099 -2.1934 H 0 0 0 0 0 0 -3.7717 2.7510 -2.7308 H 0 0 0 0 0 0 0.4651 2.5415 -1.4658 H 0 0 0 0 0 0 0.3605 -0.4383 -1.4497 H 0 0 0 0 0 0 0.6238 -1.0150 0.1640 H 0 0 0 0 0 0 -1.6371 -0.8711 1.9113 H 0 0 0 0 0 0 -1.4569 -0.0257 -3.1273 H 0 0 0 0 0 0 -3.5458 -0.0499 -4.4838 H 0 0 0 0 0 0 -5.7375 -0.5038 -3.3855 H 0 0 0 0 0 0 -5.8231 -0.9290 -0.9304 H 0 0 0 0 0 0 -5.4310 -0.7236 4.2003 H 0 0 0 0 0 0 -5.2637 -2.4625 3.9721 H 0 0 0 0 0 0 -3.2224 -2.4469 5.5042 H 0 0 0 0 0 0 -4.8329 -0.0177 6.4604 H 0 0 0 0 0 0 -3.5427 -0.9548 7.3969 H 0 0 0 0 0 0 2.7361 0.8839 0.7803 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 27 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC02382579 > 9_S_8_27_11_10 > -43.8938 > 8.31721e-05 > 1 > 9_S_8_27_11_10 > 9_S_8_27_11_10 > ZINC02382579-123 $$$$ ZINC02384204 3D Structure written by MMmdl. 57 57 0 0 1 0 999 V2000 0.3554 -0.7761 3.9972 C 0 0 0 0 0 0 -0.9500 0.0248 3.8074 C 0 0 0 0 0 0 -0.7247 1.4641 4.2986 C 0 0 0 0 0 0 -2.1232 -0.5965 4.5931 C 0 0 0 0 0 0 -1.2763 0.1859 2.4253 O 0 0 0 0 0 0 -1.5100 -0.8381 1.5654 C 0 0 0 0 0 0 -1.5682 -2.0335 1.8605 O 0 0 0 0 0 0 -1.7581 -0.3571 0.1402 C 0 0 0 0 0 0 -0.4922 0.1474 -0.5835 C 0 0 1 0 0 0 0.3503 -0.5225 -0.4021 H 0 0 0 0 0 0 -0.7343 0.2002 -2.0909 C 0 0 0 0 0 0 -1.0542 1.3152 -2.5729 O 0 0 0 0 0 0 -0.1526 1.5123 -0.2132 N 0 0 0 0 0 0 0.9090 1.9366 0.5438 C 0 0 0 0 0 0 1.6223 1.2357 1.2622 O 0 0 0 0 0 0 1.0307 3.2726 0.3633 O 0 0 0 0 0 0 2.0376 4.1316 0.9320 C 0 0 0 0 0 0 1.8756 4.0998 2.4741 C 0 0 0 0 0 0 3.4333 3.6365 0.4731 C 0 0 0 0 0 0 1.8158 5.5751 0.4098 C 0 0 0 0 0 0 0.7775 5.8260 -0.5235 C 0 0 0 0 0 0 0.5351 7.1125 -1.0329 C 0 0 0 0 0 0 1.3328 8.2009 -0.6215 C 0 0 0 0 0 0 2.3688 7.9648 0.2992 C 0 0 0 0 0 0 2.6314 6.6704 0.8206 C 0 0 0 0 0 0 3.6578 6.4395 1.7158 O 0 0 0 0 0 0 4.5238 7.5081 2.0678 C 0 0 0 0 0 0 1.1688 9.4959 -1.0646 O 0 0 0 0 0 0 0.1499 9.7472 -2.0218 C 0 0 0 0 0 0 1.1680 -0.3453 3.4110 H 0 0 0 0 0 0 0.6680 -0.7833 5.0409 H 0 0 0 0 0 0 0.2475 -1.8150 3.6863 H 0 0 0 0 0 0 -1.6171 2.0747 4.1582 H 0 0 0 0 0 0 -0.4627 1.4919 5.3561 H 0 0 0 0 0 0 0.0840 1.9406 3.7440 H 0 0 0 0 0 0 -2.3082 -1.6293 4.2983 H 0 0 0 0 0 0 -1.9215 -0.6002 5.6641 H 0 0 0 0 0 0 -3.0452 -0.0383 4.4294 H 0 0 0 0 0 0 -2.5262 0.4151 0.1387 H 0 0 0 0 0 0 -2.1683 -1.1986 -0.4194 H 0 0 0 0 0 0 -0.5025 2.1563 -0.9178 H 0 0 0 0 0 0 2.0433 3.1056 2.8848 H 0 0 0 0 0 0 2.5778 4.7509 2.9883 H 0 0 0 0 0 0 0.8712 4.4096 2.7629 H 0 0 0 0 0 0 3.4964 3.6187 -0.6153 H 0 0 0 0 0 0 4.2411 4.2683 0.8353 H 0 0 0 0 0 0 3.6573 2.6318 0.8284 H 0 0 0 0 0 0 0.1396 5.0299 -0.8795 H 0 0 0 0 0 0 -0.2710 7.2288 -1.7410 H 0 0 0 0 0 0 2.9591 8.8187 0.5892 H 0 0 0 0 0 0 5.2918 7.1365 2.7459 H 0 0 0 0 0 0 5.0292 7.9184 1.1925 H 0 0 0 0 0 0 3.9859 8.3034 2.5854 H 0 0 0 0 0 0 0.1535 10.8054 -2.2823 H 0 0 0 0 0 0 0.3164 9.1812 -2.9395 H 0 0 0 0 0 0 -0.8377 9.5090 -1.6243 H 0 0 0 0 0 0 -0.6137 -0.8640 -2.7289 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 2 0 0 0 11 57 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC02384204 > 9_S_13_11_8_10 > -35.8976 > 7.48338e-05 > 1 > 9_S_13_11_8_10 > 9_S_13_11_8_10 > ZINC02384204-124 $$$$ ZINC02386121 3D Structure written by MMmdl. 54 54 0 0 1 0 999 V2000 -4.7762 2.3376 -9.4804 C 0 0 0 0 0 0 -3.3428 1.8833 -9.1315 C 0 0 0 0 0 0 -2.3600 2.5629 -10.1006 C 0 0 0 0 0 0 -3.1812 0.3530 -9.2550 C 0 0 0 0 0 0 -2.9362 2.3569 -7.8406 O 0 0 0 0 0 0 -3.5276 2.0049 -6.6731 C 0 0 0 0 0 0 -4.4946 1.2523 -6.5713 O 0 0 0 0 0 0 -2.8513 2.6591 -5.6590 N 0 0 0 0 0 0 -3.0720 2.6031 -4.2575 C 0 0 0 0 0 0 -3.8573 1.6100 -3.6243 C 0 0 0 0 0 0 -4.0042 1.6086 -2.2233 C 0 0 0 0 0 0 -3.3722 2.5944 -1.4402 C 0 0 0 0 0 0 -2.5878 3.5821 -2.0674 C 0 0 0 0 0 0 -2.4349 3.5825 -3.4665 C 0 0 0 0 0 0 -3.5222 2.5836 0.0735 C 0 0 0 0 0 0 -2.5854 1.6240 0.8328 C 0 0 2 0 0 0 -2.7325 0.6049 0.4726 H 0 0 0 0 0 0 -2.8534 1.6210 2.3400 C 0 0 0 0 0 0 -2.0632 2.2830 3.0572 O 0 0 0 0 0 0 -1.1911 1.9984 0.6727 N 0 0 0 0 0 0 -0.2815 1.5036 -0.2255 C 0 0 0 0 0 0 -0.5130 0.7328 -1.1570 O 0 0 0 0 0 0 0.9332 2.0180 0.0826 O 0 0 0 0 0 0 2.1357 1.7441 -0.6444 C 0 0 0 0 0 0 2.0466 2.2496 -2.1006 C 0 0 0 0 0 0 3.2082 2.5598 0.0980 C 0 0 0 0 0 0 2.5149 0.2493 -0.5778 C 0 0 0 0 0 0 -4.8889 3.4160 -9.3655 H 0 0 0 0 0 0 -5.0299 2.0860 -10.5102 H 0 0 0 0 0 0 -5.5229 1.8612 -8.8446 H 0 0 0 0 0 0 -1.3291 2.2844 -9.8785 H 0 0 0 0 0 0 -2.5611 2.2832 -11.1350 H 0 0 0 0 0 0 -2.4259 3.6495 -10.0342 H 0 0 0 0 0 0 -3.8779 -0.1857 -8.6123 H 0 0 0 0 0 0 -3.3671 0.0176 -10.2754 H 0 0 0 0 0 0 -2.1739 0.0379 -8.9812 H 0 0 0 0 0 0 -2.1190 3.2669 -5.9831 H 0 0 0 0 0 0 -4.3425 0.8271 -4.1857 H 0 0 0 0 0 0 -4.5908 0.8387 -1.7435 H 0 0 0 0 0 0 -2.0872 4.3275 -1.4672 H 0 0 0 0 0 0 -1.8192 4.3424 -3.9224 H 0 0 0 0 0 0 -4.5540 2.3191 0.3102 H 0 0 0 0 0 0 -3.3899 3.5955 0.4585 H 0 0 0 0 0 0 -0.8402 2.4630 1.5046 H 0 0 0 0 0 0 1.7495 3.2980 -2.1354 H 0 0 0 0 0 0 3.0054 2.1571 -2.6103 H 0 0 0 0 0 0 1.3184 1.6855 -2.6841 H 0 0 0 0 0 0 3.2865 2.2491 1.1407 H 0 0 0 0 0 0 4.1908 2.4402 -0.3583 H 0 0 0 0 0 0 2.9672 3.6234 0.0945 H 0 0 0 0 0 0 1.8032 -0.3766 -1.1164 H 0 0 0 0 0 0 3.4956 0.0697 -1.0178 H 0 0 0 0 0 0 2.5429 -0.1033 0.4537 H 0 0 0 0 0 0 -3.8438 0.9797 2.7453 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02386121 > 16_R_20_18_15_17 > -47.3657 > 8.44322e-05 > 1 > 16_R_20_18_15_17 > 16_R_20_18_15_17 > ZINC02386121-125 $$$$ ZINC02389703 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -7.1127 4.0123 -5.1326 C 0 0 0 0 0 0 -7.4152 4.6773 -3.7762 C 0 0 0 0 0 0 -7.8670 3.6137 -2.7664 C 0 0 0 0 0 0 -8.4967 5.7662 -3.8957 C 0 0 0 0 0 0 -6.2408 5.2282 -3.1915 O 0 0 0 0 0 0 -5.4536 6.1313 -3.9763 C 0 0 0 0 0 0 -4.7259 7.1836 -3.1087 C 0 0 1 0 0 0 -4.0416 7.6817 -3.7962 H 0 0 0 0 0 0 -5.5419 8.4026 -2.6332 C 0 0 0 0 0 0 -5.0177 9.1377 -1.7644 O 0 0 0 0 0 0 -3.9151 6.5281 -2.0618 N 0 0 0 0 0 0 -4.5683 6.1593 -0.7945 C 0 0 0 0 0 0 -2.5841 6.2081 -2.3161 C 0 0 0 0 0 0 -1.9798 6.3658 -3.3803 O 0 0 0 0 0 0 -2.0027 5.6856 -1.2200 O 0 0 0 0 0 0 -0.6269 5.3539 -1.2601 C 0 0 0 0 0 0 -0.1061 5.0421 0.1512 C 0 0 1 0 0 0 -0.6709 3.7583 0.7504 C 0 0 0 0 0 0 -2.0188 3.4672 1.0307 C 0 0 0 0 0 0 -2.3335 2.2092 1.5887 C 0 0 0 0 0 0 -1.3122 1.2693 1.8642 C 0 0 0 0 0 0 0.0387 1.5764 1.5884 C 0 0 0 0 0 0 0.3401 2.8319 1.0311 C 0 0 0 0 0 0 1.6181 3.4231 0.6608 C 0 0 0 0 0 0 1.3791 4.7063 0.1569 C 0 0 0 0 0 0 2.4372 5.5286 -0.2725 C 0 0 0 0 0 0 3.7539 5.0249 -0.1890 C 0 0 0 0 0 0 3.9961 3.7257 0.3171 C 0 0 0 0 0 0 2.9251 2.9120 0.7488 C 0 0 0 0 0 0 -6.3040 3.2873 -5.0402 H 0 0 0 0 0 0 -7.9885 3.4892 -5.5161 H 0 0 0 0 0 0 -6.8190 4.7421 -5.8869 H 0 0 0 0 0 0 -8.0578 4.0633 -1.7912 H 0 0 0 0 0 0 -8.7809 3.1158 -3.0895 H 0 0 0 0 0 0 -7.0984 2.8530 -2.6287 H 0 0 0 0 0 0 -8.2359 6.5352 -4.6222 H 0 0 0 0 0 0 -9.4561 5.3475 -4.1969 H 0 0 0 0 0 0 -8.6371 6.2769 -2.9418 H 0 0 0 0 0 0 -6.0499 6.6522 -4.7241 H 0 0 0 0 0 0 -4.7238 5.5466 -4.5362 H 0 0 0 0 0 0 -4.1436 6.7300 0.0317 H 0 0 0 0 0 0 -5.6391 6.3639 -0.8171 H 0 0 0 0 0 0 -4.4568 5.0944 -0.5936 H 0 0 0 0 0 0 -0.0681 6.1958 -1.6716 H 0 0 0 0 0 0 -0.4705 4.5035 -1.9250 H 0 0 0 0 0 0 -0.2934 5.8773 0.8268 H 0 0 0 0 0 0 -2.7959 4.1884 0.8210 H 0 0 0 0 0 0 -3.3639 1.9661 1.8046 H 0 0 0 0 0 0 -1.5685 0.3109 2.2909 H 0 0 0 0 0 0 0.8225 0.8655 1.8018 H 0 0 0 0 0 0 2.2473 6.5200 -0.6585 H 0 0 0 0 0 0 4.5819 5.6376 -0.5151 H 0 0 0 0 0 0 5.0082 3.3533 0.3752 H 0 0 0 0 0 0 3.1036 1.9212 1.1387 H 0 0 0 0 0 0 -6.6451 8.6274 -3.1803 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 2 0 0 0 9 55 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02389703 > 7_S_11_9_6_8 > 17_ANR_16_18_25_46 > 10.808 > 9.65222e-05 > 1 > 7_S_11_9_6_8 > 17_ANR_16_18_25_46 > 7_S_11_9_6_8 > 17_ANR_16_18_25_46 > ZINC02389703-126 $$$$ ZINC02389704 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -4.0230 4.8691 -4.3705 C 0 0 0 0 0 0 -4.9893 5.9731 -3.9098 C 0 0 2 0 0 0 -5.4865 6.3390 -4.8074 H 0 0 0 0 0 0 -4.2524 7.1776 -3.2442 C 0 0 1 0 0 0 -3.4143 7.3959 -3.9065 H 0 0 0 0 0 0 -4.9641 8.5494 -3.3002 C 0 0 0 0 0 0 -4.9011 9.3038 -2.3015 O 0 0 0 0 0 0 -3.7058 6.8138 -1.9160 N 0 0 0 0 0 0 -4.6290 6.7416 -0.7699 C 0 0 0 0 0 0 -2.3591 6.4825 -1.7807 C 0 0 0 0 0 0 -1.5190 6.4209 -2.6824 O 0 0 0 0 0 0 -2.0610 6.2201 -0.4945 O 0 0 0 0 0 0 -0.7239 5.9159 -0.1433 C 0 0 0 0 0 0 -0.5680 5.8709 1.3842 C 0 0 1 0 0 0 -1.2903 4.7017 2.0458 C 0 0 0 0 0 0 -2.6718 4.4339 2.0340 C 0 0 0 0 0 0 -3.1407 3.2882 2.7126 C 0 0 0 0 0 0 -2.2387 2.4363 3.3929 C 0 0 0 0 0 0 -0.8551 2.7203 3.4062 C 0 0 0 0 0 0 -0.3991 3.8633 2.7254 C 0 0 0 0 0 0 0.9434 4.4073 2.5786 C 0 0 0 0 0 0 0.8632 5.5743 1.8110 C 0 0 0 0 0 0 2.0122 6.3298 1.5123 C 0 0 0 0 0 0 3.2573 5.8784 2.0026 C 0 0 0 0 0 0 3.3397 4.6962 2.7762 C 0 0 0 0 0 0 2.1779 3.9493 3.0722 C 0 0 0 0 0 0 -5.9229 5.3356 -3.0263 O 0 0 0 0 0 0 -7.3060 5.2892 -3.3726 C 0 0 0 0 0 0 -7.5176 4.4477 -4.6444 C 0 0 0 0 0 0 -7.9534 4.5828 -2.1736 C 0 0 0 0 0 0 -7.9065 6.6980 -3.5167 C 0 0 0 0 0 0 -3.5222 4.4043 -3.5222 H 0 0 0 0 0 0 -4.5548 4.0872 -4.9103 H 0 0 0 0 0 0 -3.2577 5.2721 -5.0337 H 0 0 0 0 0 0 -4.3218 7.4324 0.0156 H 0 0 0 0 0 0 -5.6452 7.0147 -1.0542 H 0 0 0 0 0 0 -4.6685 5.7296 -0.3685 H 0 0 0 0 0 0 -0.0651 6.6834 -0.5522 H 0 0 0 0 0 0 -0.4306 4.9641 -0.5880 H 0 0 0 0 0 0 -0.8955 6.8083 1.8349 H 0 0 0 0 0 0 -3.3579 5.0875 1.5142 H 0 0 0 0 0 0 -4.1975 3.0634 2.7085 H 0 0 0 0 0 0 -2.6124 1.5632 3.9071 H 0 0 0 0 0 0 -0.1630 2.0765 3.9276 H 0 0 0 0 0 0 1.9443 7.2318 0.9210 H 0 0 0 0 0 0 4.1533 6.4410 1.7838 H 0 0 0 0 0 0 4.2986 4.3626 3.1444 H 0 0 0 0 0 0 2.2338 3.0481 3.6641 H 0 0 0 0 0 0 -7.0624 3.4628 -4.5417 H 0 0 0 0 0 0 -8.5788 4.3060 -4.8478 H 0 0 0 0 0 0 -7.0832 4.9226 -5.5236 H 0 0 0 0 0 0 -7.7863 5.1491 -1.2566 H 0 0 0 0 0 0 -9.0294 4.4722 -2.3062 H 0 0 0 0 0 0 -7.5277 3.5903 -2.0259 H 0 0 0 0 0 0 -7.5264 7.2194 -4.3947 H 0 0 0 0 0 0 -8.9908 6.6629 -3.6143 H 0 0 0 0 0 0 -7.6703 7.3174 -2.6505 H 0 0 0 0 0 0 -5.5073 8.8655 -4.3829 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 58 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC02389704 > 2_R_27_4_1_3 > 4_S_8_6_2_5 > 14_ANR_13_15_22_40 > 12.6957 > 7.03731e-05 > 1 > 2_R_27_4_1_3 > 4_S_8_6_2_5 > 14_ANR_13_15_22_40 > 2_R_27_4_1_3 > 4_S_8_6_2_5 > 14_ANR_13_15_22_40 > ZINC02389704-127 $$$$ ZINC02476248 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.5729 -1.6068 -7.5172 C 0 0 0 0 0 0 -0.4227 -2.4674 -6.2587 C 0 0 0 0 0 0 1.0076 -2.9895 -6.0758 C 0 0 0 0 0 0 1.0729 -3.7252 -4.8666 O 0 0 0 0 0 0 2.0430 -4.6312 -4.6710 C 0 0 0 0 0 0 2.8092 -5.0020 -5.5659 O 0 0 0 0 0 0 2.0077 -5.2042 -3.3210 C 0 0 0 0 0 0 2.1396 -6.6146 -3.0634 C 0 0 0 0 0 0 2.0150 -6.9217 -1.7343 C 0 0 0 0 0 0 1.7596 -5.5060 -0.7663 S 0 0 0 0 0 0 1.8306 -4.4544 -2.1682 C 0 0 0 0 0 0 1.7911 -3.0980 -2.0524 N 0 0 0 0 0 0 1.1578 -2.3430 -1.1442 C 0 0 0 0 0 0 0.3334 -2.7980 -0.3451 O 0 0 0 0 0 0 1.5336 -0.8398 -1.1031 C 0 0 2 0 0 0 2.6239 -0.7982 -1.1223 H 0 0 0 0 0 0 1.0822 -0.2132 0.2433 C 0 0 0 0 0 0 1.4414 1.2738 0.3570 C 0 0 0 0 0 0 0.8119 2.0607 -0.7960 C 0 0 0 0 0 0 1.2909 1.5094 -2.1453 C 0 0 0 0 0 0 1.0060 -0.0031 -2.3174 C 0 0 1 0 0 0 -0.0720 -0.1490 -2.3908 H 0 0 0 0 0 0 1.6044 -0.4252 -3.6739 C 0 0 0 0 0 0 2.6035 -1.1811 -3.6810 O 0 0 0 0 0 0 2.0646 -8.2885 -1.1380 C 0 0 0 0 0 0 1.8982 -9.3930 -2.2017 C 0 0 1 0 0 0 0.8473 -9.4089 -2.4958 H 0 0 0 0 0 0 2.7170 -9.0598 -3.4673 C 0 0 0 0 0 0 2.3341 -7.7015 -4.0916 C 0 0 0 0 0 0 2.2555 -10.7777 -1.6423 C 0 0 0 0 0 0 -0.3159 -2.1663 -8.4161 H 0 0 0 0 0 0 -1.5945 -1.2423 -7.6198 H 0 0 0 0 0 0 0.0840 -0.7370 -7.4580 H 0 0 0 0 0 0 -1.1187 -3.3048 -6.2946 H 0 0 0 0 0 0 -0.6956 -1.8716 -5.3862 H 0 0 0 0 0 0 1.7206 -2.1652 -6.0364 H 0 0 0 0 0 0 1.2780 -3.6131 -6.9287 H 0 0 0 0 0 0 2.2477 -2.5237 -2.7816 H 0 0 0 0 0 0 0.0021 -0.3233 0.3534 H 0 0 0 0 0 0 1.5296 -0.7616 1.0733 H 0 0 0 0 0 0 1.0940 1.6683 1.3120 H 0 0 0 0 0 0 2.5253 1.3946 0.3418 H 0 0 0 0 0 0 1.0698 3.1168 -0.7154 H 0 0 0 0 0 0 -0.2756 1.9984 -0.7406 H 0 0 0 0 0 0 2.3627 1.6869 -2.2491 H 0 0 0 0 0 0 0.8166 2.0644 -2.9565 H 0 0 0 0 0 0 3.0226 -8.4047 -0.6302 H 0 0 0 0 0 0 1.2960 -8.3874 -0.3706 H 0 0 0 0 0 0 3.7729 -9.0273 -3.1948 H 0 0 0 0 0 0 2.6188 -9.8468 -4.2154 H 0 0 0 0 0 0 3.1040 -7.4233 -4.8113 H 0 0 0 0 0 0 1.4133 -7.8176 -4.6638 H 0 0 0 0 0 0 1.6473 -11.0153 -0.7690 H 0 0 0 0 0 0 2.0845 -11.5576 -2.3847 H 0 0 0 0 0 0 3.3027 -10.8264 -1.3424 H 0 0 0 0 0 0 1.0593 0.0351 -4.6977 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC02476248 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > 26_R_25_28_30_27 > -7.80525 > 8.16882e-05 > 1 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > 26_R_25_28_30_27 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > 26_R_25_28_30_27 > ZINC02476248-128 $$$$ ZINC02486397 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.3889 -1.5331 -1.3888 C 0 0 0 0 0 0 6.9306 -1.5046 -0.9122 C 0 0 0 0 0 0 6.0408 -1.3579 -2.0081 O 0 0 0 0 0 0 5.5327 -2.4401 -2.6285 C 0 0 0 0 0 0 5.9954 -3.5744 -2.4685 O 0 0 0 0 0 0 4.4550 -2.1075 -3.5737 C 0 0 0 0 0 0 4.3006 -2.7624 -4.8538 C 0 0 0 0 0 0 3.2041 -2.2982 -5.5470 C 0 0 0 0 0 0 2.3647 -1.0677 -4.6578 S 0 0 0 0 0 0 3.4788 -1.1564 -3.3116 C 0 0 0 0 0 0 3.3329 -0.4145 -2.1738 N 0 0 0 0 0 0 2.4867 0.5868 -1.8783 C 0 0 0 0 0 0 1.6941 1.0781 -2.6872 O 0 0 0 0 0 0 2.6253 1.2039 -0.4607 C 0 0 1 0 0 0 3.6855 1.4345 -0.3467 H 0 0 0 0 0 0 1.8513 2.5434 -0.3103 C 0 0 0 0 0 0 0.3661 2.3385 -0.0446 C 0 0 0 0 0 0 -0.1533 1.1747 0.3857 C 0 0 0 0 0 0 0.6851 -0.0627 0.6651 C 0 0 0 0 0 0 2.1989 0.2605 0.7072 C 0 0 1 0 0 0 2.3851 0.8021 1.6342 H 0 0 0 0 0 0 3.0583 -1.0100 0.8465 C 0 0 0 0 0 0 4.1947 -0.9948 0.3215 O 0 0 0 0 0 0 2.6521 -2.7352 -6.8684 C 0 0 0 0 0 0 2.7280 -4.2524 -7.0786 C 0 0 0 0 0 0 4.1162 -4.7387 -7.5268 C 0 0 0 0 0 0 5.3020 -3.9886 -6.8932 C 0 0 0 0 0 0 5.2310 -3.8465 -5.3637 C 0 0 0 0 0 0 8.5722 -2.3885 -2.0389 H 0 0 0 0 0 0 8.6349 -0.6262 -1.9406 H 0 0 0 0 0 0 9.0669 -1.6066 -0.5392 H 0 0 0 0 0 0 6.7808 -0.6560 -0.2444 H 0 0 0 0 0 0 6.6886 -2.3957 -0.3301 H 0 0 0 0 0 0 3.8828 -0.7029 -1.3502 H 0 0 0 0 0 0 2.2683 3.1230 0.5127 H 0 0 0 0 0 0 1.9697 3.1555 -1.2053 H 0 0 0 0 0 0 -0.2800 3.1858 -0.2162 H 0 0 0 0 0 0 -1.2180 1.0800 0.5366 H 0 0 0 0 0 0 0.4772 -0.8117 -0.1002 H 0 0 0 0 0 0 0.3776 -0.4970 1.6170 H 0 0 0 0 0 0 1.6044 -2.4364 -6.9211 H 0 0 0 0 0 0 3.1493 -2.2036 -7.6800 H 0 0 0 0 0 0 2.4232 -4.7584 -6.1608 H 0 0 0 0 0 0 2.0018 -4.5497 -7.8356 H 0 0 0 0 0 0 4.1992 -5.8050 -7.3134 H 0 0 0 0 0 0 4.1951 -4.6445 -8.6103 H 0 0 0 0 0 0 6.2090 -4.5383 -7.1462 H 0 0 0 0 0 0 5.4263 -3.0035 -7.3449 H 0 0 0 0 0 0 4.9702 -4.8044 -4.9120 H 0 0 0 0 0 0 6.2476 -3.6356 -5.0321 H 0 0 0 0 0 0 2.5808 -1.9744 1.4776 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 28 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC02486397 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > -4.7399 > 7.93403e-05 > 1 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > ZINC02486397-129 $$$$ ZINC02486398 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.7577 7.9118 0.5547 C 0 0 0 0 0 0 -0.8377 6.7659 0.1148 C 0 0 0 0 0 0 -1.5050 5.9076 -0.7944 O 0 0 0 0 0 0 -1.4284 6.1125 -2.1281 C 0 0 0 0 0 0 -0.9125 7.1300 -2.6032 O 0 0 0 0 0 0 -2.0754 5.0524 -2.9201 C 0 0 0 0 0 0 -2.7617 5.3022 -4.1696 C 0 0 0 0 0 0 -3.2873 4.1488 -4.7137 C 0 0 0 0 0 0 -2.9795 2.7670 -3.7085 S 0 0 0 0 0 0 -2.0868 3.7115 -2.5577 C 0 0 0 0 0 0 -1.5491 3.0543 -1.4986 N 0 0 0 0 0 0 -0.2548 3.0018 -1.1553 C 0 0 0 0 0 0 0.6053 3.7137 -1.6843 O 0 0 0 0 0 0 0.1101 2.0896 0.0416 C 0 0 2 0 0 0 -0.6513 2.2710 0.8020 H 0 0 0 0 0 0 1.4762 2.5060 0.6540 C 0 0 0 0 0 0 1.9845 1.5381 1.7054 C 0 0 0 0 0 0 1.5022 0.2955 1.8582 C 0 0 0 0 0 0 0.3859 -0.2769 1.0057 C 0 0 0 0 0 0 0.0903 0.5584 -0.2643 C 0 0 1 0 0 0 0.8647 0.3562 -1.0050 H 0 0 0 0 0 0 -1.2364 0.0477 -0.8533 C 0 0 0 0 0 0 -2.2818 0.6740 -0.5605 O 0 0 0 0 0 0 -4.0117 3.9442 -6.0080 C 0 0 0 0 0 0 -3.4334 4.7786 -7.1573 C 0 0 0 0 0 0 -3.9098 6.2403 -7.1510 C 0 0 0 0 0 0 -4.0824 6.8598 -5.7523 C 0 0 0 0 0 0 -2.8812 6.6720 -4.8104 C 0 0 0 0 0 0 -1.2590 8.5492 1.2841 H 0 0 0 0 0 0 -2.0429 8.5336 -0.2941 H 0 0 0 0 0 0 -2.6687 7.5250 1.0117 H 0 0 0 0 0 0 -0.5512 6.1731 0.9835 H 0 0 0 0 0 0 0.0887 7.1507 -0.3145 H 0 0 0 0 0 0 -2.0627 2.2329 -1.1364 H 0 0 0 0 0 0 2.2427 2.5695 -0.1197 H 0 0 0 0 0 0 1.3902 3.4991 1.0953 H 0 0 0 0 0 0 2.7911 1.8836 2.3342 H 0 0 0 0 0 0 1.8989 -0.3485 2.6287 H 0 0 0 0 0 0 -0.5085 -0.3535 1.6264 H 0 0 0 0 0 0 0.6456 -1.2942 0.7102 H 0 0 0 0 0 0 -3.9379 2.8908 -6.2818 H 0 0 0 0 0 0 -5.0768 4.1385 -5.8805 H 0 0 0 0 0 0 -3.7197 4.3302 -8.1091 H 0 0 0 0 0 0 -2.3436 4.7304 -7.1232 H 0 0 0 0 0 0 -4.8663 6.3055 -7.6707 H 0 0 0 0 0 0 -3.2111 6.8394 -7.7361 H 0 0 0 0 0 0 -4.9857 6.4849 -5.2693 H 0 0 0 0 0 0 -4.2505 7.9287 -5.8872 H 0 0 0 0 0 0 -2.9918 7.4264 -4.0320 H 0 0 0 0 0 0 -1.9565 6.9219 -5.3317 H 0 0 0 0 0 0 -1.1853 -0.9760 -1.5636 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 28 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC02486398 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > 0.181859 > 5.58153e-05 > 1 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > ZINC02486398-130 $$$$ ZINC02486411 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.0848 4.7936 4.9094 C 0 0 0 0 0 0 -2.6079 4.5260 5.2136 C 0 0 0 0 0 0 -2.2017 3.3266 4.5743 O 0 0 0 0 0 0 -0.8932 3.0193 4.4982 C 0 0 0 0 0 0 -0.0026 3.8141 4.8160 O 0 0 0 0 0 0 -0.6471 1.6970 3.9011 C 0 0 0 0 0 0 0.3726 1.4602 2.9009 C 0 0 0 0 0 0 0.4058 0.1347 2.5094 C 0 0 0 0 0 0 -0.8180 -0.7993 3.3122 S 0 0 0 0 0 0 -1.3693 0.5667 4.2480 C 0 0 0 0 0 0 -2.3335 0.4601 5.2058 N 0 0 0 0 0 0 -3.2787 -0.4789 5.3831 C 0 0 0 0 0 0 -3.4540 -1.4598 4.6554 O 0 0 0 0 0 0 -4.1528 -0.2530 6.6214 C 0 0 2 0 0 0 -3.4797 -0.3380 7.4777 H 0 0 0 0 0 0 -5.3449 -1.2179 6.8777 C 0 0 1 0 0 0 -5.0796 -2.2344 7.1679 H 0 0 0 0 0 0 -6.0726 -0.3999 7.9567 C 0 0 0 0 0 0 -6.3082 0.8013 7.0299 C 0 0 1 0 0 0 -6.8984 1.6142 7.4552 H 0 0 0 0 0 0 -4.8529 1.1480 6.6039 C 0 0 1 0 0 0 -4.8614 1.5897 5.6065 H 0 0 0 0 0 0 -4.1037 2.1366 7.5045 C 0 0 0 0 0 0 -2.8587 2.1520 7.3631 O 0 0 0 0 0 0 -6.9405 0.0848 5.8535 C 0 0 0 0 0 0 -6.3567 -1.1114 5.7526 C 0 0 0 0 0 0 1.2660 -0.5707 1.5073 C 0 0 0 0 0 0 0.8627 -0.3328 0.0379 C 0 0 0 0 0 0 0.3367 1.0773 -0.2983 C 0 0 0 0 0 0 1.3748 2.2103 -0.2186 C 0 0 0 0 0 0 2.1205 2.3821 1.1209 C 0 0 0 0 0 0 1.2508 2.5927 2.3797 C 0 0 0 0 0 0 -4.4165 5.7107 5.3948 H 0 0 0 0 0 0 -4.2581 4.8890 3.8383 H 0 0 0 0 0 0 -4.7101 3.9834 5.2838 H 0 0 0 0 0 0 -2.4493 4.4412 6.2895 H 0 0 0 0 0 0 -2.0069 5.3654 4.8619 H 0 0 0 0 0 0 -2.3952 1.2110 5.9087 H 0 0 0 0 0 0 -5.4606 -0.1619 8.8296 H 0 0 0 0 0 0 -7.0003 -0.8635 8.2964 H 0 0 0 0 0 0 -7.6753 0.5212 5.1942 H 0 0 0 0 0 0 -6.5086 -1.8642 4.9938 H 0 0 0 0 0 0 1.2185 -1.6441 1.6948 H 0 0 0 0 0 0 2.3128 -0.3399 1.6813 H 0 0 0 0 0 0 0.0525 -1.0271 -0.1891 H 0 0 0 0 0 0 1.6831 -0.6100 -0.6243 H 0 0 0 0 0 0 -0.0569 1.0567 -1.3150 H 0 0 0 0 0 0 -0.5275 1.3175 0.3222 H 0 0 0 0 0 0 2.1135 2.0658 -1.0076 H 0 0 0 0 0 0 0.8705 3.1475 -0.4573 H 0 0 0 0 0 0 2.7320 3.2789 1.0153 H 0 0 0 0 0 0 2.8578 1.6009 1.2731 H 0 0 0 0 0 0 0.6282 3.4664 2.1844 H 0 0 0 0 0 0 1.9202 2.8973 3.1852 H 0 0 0 0 0 0 -4.7623 2.8980 8.2420 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 32 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02486411 > 14_R_12_21_16_15 > 16_S_14_26_18_17 > 19_R_21_25_18_20 > 21_R_23_14_19_22 > 48.3914 > 9.37948e-05 > 1 > 14_R_12_21_16_15 > 16_S_14_26_18_17 > 19_R_21_25_18_20 > 21_R_23_14_19_22 > 14_R_12_21_16_15 > 16_S_14_26_18_17 > 19_R_21_25_18_20 > 21_R_23_14_19_22 > ZINC02486411-131 $$$$ ZINC02486547 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 9.5117 -1.5851 -0.4628 C 0 0 0 0 0 0 8.4798 -1.4942 -1.5923 C 0 0 0 0 0 0 7.0366 -1.4737 -1.0638 C 0 0 0 0 0 0 6.1092 -1.3377 -2.1288 O 0 0 0 0 0 0 5.5977 -2.4259 -2.7343 C 0 0 0 0 0 0 6.0815 -3.5536 -2.5910 O 0 0 0 0 0 0 4.4863 -2.1076 -3.6448 C 0 0 0 0 0 0 4.2999 -2.7647 -4.9196 C 0 0 0 0 0 0 3.1760 -2.3151 -5.5775 C 0 0 0 0 0 0 2.3491 -1.0954 -4.6619 S 0 0 0 0 0 0 3.5066 -1.1692 -3.3519 C 0 0 0 0 0 0 3.3872 -0.4290 -2.2100 N 0 0 0 0 0 0 2.5393 0.5626 -1.8882 C 0 0 0 0 0 0 1.7166 1.0448 -2.6723 O 0 0 0 0 0 0 2.7146 1.1814 -0.4755 C 0 0 1 0 0 0 3.7750 1.4246 -0.3945 H 0 0 0 0 0 0 1.9298 2.5116 -0.3005 C 0 0 0 0 0 0 0.4562 2.2890 0.0113 C 0 0 0 0 0 0 -0.0356 1.1191 0.4573 C 0 0 0 0 0 0 0.8258 -0.1082 0.7099 C 0 0 0 0 0 0 2.3362 0.2330 0.7049 C 0 0 1 0 0 0 2.5448 0.7768 1.6258 H 0 0 0 0 0 0 3.2145 -1.0272 0.8169 C 0 0 0 0 0 0 4.3336 -0.9987 0.2562 O 0 0 0 0 0 0 2.5881 -2.7596 -6.8807 C 0 0 0 0 0 0 2.6770 -4.2757 -7.0935 C 0 0 0 0 0 0 4.0564 -4.7439 -7.5857 C 0 0 0 0 0 0 5.2519 -3.9781 -6.9902 C 0 0 0 0 0 0 5.2278 -3.8366 -5.4591 C 0 0 0 0 0 0 10.5267 -1.5972 -0.8593 H 0 0 0 0 0 0 9.4248 -0.7353 0.2151 H 0 0 0 0 0 0 9.3684 -2.4940 0.1227 H 0 0 0 0 0 0 8.6091 -2.3398 -2.2684 H 0 0 0 0 0 0 8.6602 -0.5938 -2.1798 H 0 0 0 0 0 0 6.9014 -0.6232 -0.3953 H 0 0 0 0 0 0 6.8189 -2.3641 -0.4712 H 0 0 0 0 0 0 3.9656 -0.7107 -1.4038 H 0 0 0 0 0 0 2.3654 3.0960 0.5094 H 0 0 0 0 0 0 2.0129 3.1251 -1.1985 H 0 0 0 0 0 0 -0.2050 3.1285 -0.1398 H 0 0 0 0 0 0 -1.0939 1.0117 0.6413 H 0 0 0 0 0 0 0.6030 -0.8598 -0.0486 H 0 0 0 0 0 0 0.5534 -0.5461 1.6709 H 0 0 0 0 0 0 1.5354 -2.4745 -6.9001 H 0 0 0 0 0 0 3.0522 -2.2218 -7.7077 H 0 0 0 0 0 0 2.4081 -4.7853 -6.1666 H 0 0 0 0 0 0 1.9310 -4.5827 -7.8271 H 0 0 0 0 0 0 4.1601 -5.8090 -7.3751 H 0 0 0 0 0 0 4.0995 -4.6491 -8.6712 H 0 0 0 0 0 0 6.1575 -4.5160 -7.2720 H 0 0 0 0 0 0 5.3487 -2.9917 -7.4455 H 0 0 0 0 0 0 4.9943 -4.7977 -4.9994 H 0 0 0 0 0 0 6.2516 -3.6122 -5.1602 H 0 0 0 0 0 0 2.7685 -1.9972 1.4623 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02486547 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > -4.19476 > 9.41881e-05 > 1 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > ZINC02486547-132 $$$$ ZINC02486548 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.3526 8.8849 1.5707 C 0 0 0 0 0 0 -1.9690 7.9434 0.5302 C 0 0 0 0 0 0 -1.0108 6.8143 0.1212 C 0 0 0 0 0 0 -1.6340 5.9374 -0.8006 O 0 0 0 0 0 0 -1.5401 6.1485 -2.1315 C 0 0 0 0 0 0 -1.0483 7.1832 -2.5948 O 0 0 0 0 0 0 -2.1393 5.0710 -2.9374 C 0 0 0 0 0 0 -2.8096 5.3025 -4.1990 C 0 0 0 0 0 0 -3.2892 4.1348 -4.7550 C 0 0 0 0 0 0 -2.9576 2.7607 -3.7467 S 0 0 0 0 0 0 -2.1161 3.7295 -2.5777 C 0 0 0 0 0 0 -1.5784 3.0868 -1.5097 N 0 0 0 0 0 0 -0.2901 3.0742 -1.1413 C 0 0 0 0 0 0 0.5577 3.8127 -1.6534 O 0 0 0 0 0 0 0.0794 2.1728 0.0624 C 0 0 2 0 0 0 -0.7023 2.3296 0.8075 H 0 0 0 0 0 0 1.4192 2.6315 0.7020 C 0 0 0 0 0 0 1.9366 1.6793 1.7631 C 0 0 0 0 0 0 1.4907 0.4219 1.9060 C 0 0 0 0 0 0 0.4103 -0.1846 1.0311 C 0 0 0 0 0 0 0.1139 0.6421 -0.2443 C 0 0 1 0 0 0 0.9089 0.4650 -0.9695 H 0 0 0 0 0 0 -1.1841 0.0905 -0.8598 C 0 0 0 0 0 0 -2.2543 0.6835 -0.5879 O 0 0 0 0 0 0 -3.9826 3.9111 -6.0629 C 0 0 0 0 0 0 -3.4089 4.7656 -7.1997 C 0 0 0 0 0 0 -3.9303 6.2119 -7.1997 C 0 0 0 0 0 0 -4.1481 6.8224 -5.8033 C 0 0 0 0 0 0 -2.9595 6.6696 -4.8395 C 0 0 0 0 0 0 -0.4492 9.3577 1.1843 H 0 0 0 0 0 0 -2.0524 9.6748 1.8439 H 0 0 0 0 0 0 -1.0866 8.3448 2.4799 H 0 0 0 0 0 0 -2.2553 8.5174 -0.3518 H 0 0 0 0 0 0 -2.8867 7.5099 0.9293 H 0 0 0 0 0 0 -0.7344 6.2301 0.9991 H 0 0 0 0 0 0 -0.0816 7.2154 -0.2871 H 0 0 0 0 0 0 -2.0731 2.2492 -1.1584 H 0 0 0 0 0 0 2.1987 2.7199 -0.0561 H 0 0 0 0 0 0 1.2931 3.6211 1.1418 H 0 0 0 0 0 0 2.7192 2.0494 2.4081 H 0 0 0 0 0 0 1.8920 -0.2100 2.6841 H 0 0 0 0 0 0 -0.4935 -0.2898 1.6338 H 0 0 0 0 0 0 0.7077 -1.1930 0.7406 H 0 0 0 0 0 0 -3.8713 2.8611 -6.3372 H 0 0 0 0 0 0 -5.0554 4.0721 -5.9551 H 0 0 0 0 0 0 -3.6635 4.3108 -8.1575 H 0 0 0 0 0 0 -2.3190 4.7509 -7.1453 H 0 0 0 0 0 0 -4.8785 6.2488 -7.7371 H 0 0 0 0 0 0 -3.2396 6.8336 -7.7705 H 0 0 0 0 0 0 -5.0483 6.4187 -5.3380 H 0 0 0 0 0 0 -4.3466 7.8859 -5.9394 H 0 0 0 0 0 0 -3.1080 7.4183 -4.0619 H 0 0 0 0 0 0 -2.0333 6.9491 -5.3428 H 0 0 0 0 0 0 -1.0867 -0.9304 -1.5693 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02486548 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > 0.659924 > 6.51645e-05 > 1 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > ZINC02486548-133 $$$$ ZINC02486550 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.7109 1.2992 8.8230 C 0 0 0 0 0 0 -4.3326 0.9125 7.4764 C 0 0 0 0 0 0 -4.1934 2.0206 6.4262 C 0 0 0 0 0 0 -4.7904 1.5881 5.2198 O 0 0 0 0 0 0 -4.7138 2.3731 4.1286 C 0 0 0 0 0 0 -4.2633 3.5215 4.1652 O 0 0 0 0 0 0 -5.2234 1.7113 2.9275 C 0 0 0 0 0 0 -6.5855 1.2572 2.7694 C 0 0 0 0 0 0 -6.8061 0.7207 1.5181 C 0 0 0 0 0 0 -5.3752 0.7834 0.5320 S 0 0 0 0 0 0 -4.4356 1.4884 1.8106 C 0 0 0 0 0 0 -3.1263 1.7506 1.5657 N 0 0 0 0 0 0 -2.0661 1.3548 2.2846 C 0 0 0 0 0 0 -2.1685 0.8047 3.3865 O 0 0 0 0 0 0 -0.6723 1.7147 1.7154 C 0 0 1 0 0 0 -0.7523 2.7366 1.3407 H 0 0 0 0 0 0 0.3980 1.7237 2.8416 C 0 0 0 0 0 0 1.8147 1.8784 2.3222 C 0 0 0 0 0 0 2.1545 1.6872 1.0383 C 0 0 0 0 0 0 1.1584 1.3071 -0.0407 C 0 0 0 0 0 0 -0.2027 0.8271 0.5200 C 0 0 2 0 0 0 -0.0905 -0.1938 0.8867 H 0 0 0 0 0 0 -1.1952 0.7740 -0.6549 C 0 0 0 0 0 0 -1.9456 1.7629 -0.8272 O 0 0 0 0 0 0 -8.0665 0.1775 0.9193 C 0 0 0 0 0 0 -9.3140 0.9836 1.3011 C 0 0 0 0 0 0 -9.8601 0.6402 2.6972 C 0 0 0 0 0 0 -8.7852 0.3638 3.7645 C 0 0 0 0 0 0 -7.6608 1.4104 3.8278 C 0 0 0 0 0 0 -4.1880 2.1880 9.2366 H 0 0 0 0 0 0 -3.8198 0.4922 9.5477 H 0 0 0 0 0 0 -2.6460 1.5086 8.7155 H 0 0 0 0 0 0 -5.3873 0.6733 7.6153 H 0 0 0 0 0 0 -3.8559 0.0049 7.1029 H 0 0 0 0 0 0 -3.1394 2.2454 6.2531 H 0 0 0 0 0 0 -4.6756 2.9369 6.7692 H 0 0 0 0 0 0 -2.8567 1.9355 0.5851 H 0 0 0 0 0 0 0.3659 0.7955 3.4136 H 0 0 0 0 0 0 0.1838 2.5328 3.5403 H 0 0 0 0 0 0 2.5723 2.1350 3.0472 H 0 0 0 0 0 0 3.1790 1.8186 0.7239 H 0 0 0 0 0 0 1.5853 0.5192 -0.6624 H 0 0 0 0 0 0 1.0169 2.1724 -0.6906 H 0 0 0 0 0 0 -8.1859 -0.8732 1.1847 H 0 0 0 0 0 0 -7.9683 0.1944 -0.1670 H 0 0 0 0 0 0 -10.1020 0.7942 0.5715 H 0 0 0 0 0 0 -9.0911 2.0491 1.2264 H 0 0 0 0 0 0 -10.4996 -0.2402 2.6238 H 0 0 0 0 0 0 -10.5081 1.4523 3.0286 H 0 0 0 0 0 0 -8.3510 -0.6284 3.6321 H 0 0 0 0 0 0 -9.2859 0.3325 4.7326 H 0 0 0 0 0 0 -7.2237 1.3269 4.8207 H 0 0 0 0 0 0 -8.0863 2.4133 3.7829 H 0 0 0 0 0 0 -1.1664 -0.2430 -1.3762 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02486550 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > 3.66494 > 6.72145e-05 > 1 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > ZINC02486550-134 $$$$ ZINC02505677 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.0480 -6.4450 -3.3730 C 0 0 0 0 0 0 0.9352 -5.1824 -3.3354 C 0 0 0 0 0 0 1.1437 -4.6814 -4.7749 C 0 0 0 0 0 0 2.3144 -5.4688 -2.7041 C 0 0 0 0 0 0 0.2738 -4.0907 -2.6866 O 0 0 0 0 0 0 -0.1159 -4.0864 -1.3902 C 0 0 0 0 0 0 0.0572 -5.0122 -0.5974 O 0 0 0 0 0 0 -0.7349 -2.8781 -1.1454 N 0 0 0 0 0 0 -1.3396 -2.3917 0.1019 C 0 0 1 0 0 0 -2.3161 -2.8806 0.1116 H 0 0 0 0 0 0 -0.6705 -2.8102 1.4171 C 0 0 0 0 0 0 0.7447 -2.8753 1.5430 C 0 0 0 0 0 0 1.3532 -3.2371 2.7663 C 0 0 0 0 0 0 0.5134 -3.5216 3.8535 C 0 0 0 0 0 0 -0.8599 -3.4517 3.7438 C 0 0 0 0 0 0 -1.4863 -3.0949 2.5393 C 0 0 0 0 0 0 -1.4271 -3.7663 4.9365 O 0 0 0 0 0 0 -0.3609 -4.0413 5.8064 C 0 0 0 0 0 0 0.8525 -3.8831 5.1175 O 0 0 0 0 0 0 -1.6254 -0.8616 0.0423 C 0 0 1 0 0 0 -2.1242 -0.5851 0.9717 H 0 0 0 0 0 0 -0.3363 -0.0071 -0.0880 C 0 0 0 0 0 0 -0.5193 1.4664 0.2467 C 0 0 0 0 0 0 -0.9325 2.3751 -0.7488 C 0 0 0 0 0 0 -1.0950 3.7395 -0.4398 C 0 0 0 0 0 0 -0.8419 4.2012 0.8668 C 0 0 0 0 0 0 -0.4322 3.2955 1.8652 C 0 0 0 0 0 0 -0.2728 1.9303 1.5558 C 0 0 0 0 0 0 -2.6126 -0.5477 -1.0990 C 0 0 0 0 0 0 -2.1557 -0.5473 -2.2672 O 0 0 0 0 0 0 -0.9333 -6.2229 -3.7938 H 0 0 0 0 0 0 0.5006 -7.2282 -3.9807 H 0 0 0 0 0 0 -0.1104 -6.8627 -2.3787 H 0 0 0 0 0 0 1.7487 -3.7740 -4.7932 H 0 0 0 0 0 0 1.6450 -5.4273 -5.3917 H 0 0 0 0 0 0 0.1912 -4.4434 -5.2504 H 0 0 0 0 0 0 2.2261 -5.8557 -1.6888 H 0 0 0 0 0 0 2.8662 -6.2102 -3.2817 H 0 0 0 0 0 0 2.9212 -4.5641 -2.6580 H 0 0 0 0 0 0 -0.8853 -2.2747 -1.9509 H 0 0 0 0 0 0 1.3644 -2.6482 0.6885 H 0 0 0 0 0 0 2.4264 -3.2926 2.8614 H 0 0 0 0 0 0 -2.5626 -3.0345 2.4724 H 0 0 0 0 0 0 -0.4438 -5.0661 6.1690 H 0 0 0 0 0 0 -0.3945 -3.3523 6.6505 H 0 0 0 0 0 0 0.4368 -0.3942 0.5706 H 0 0 0 0 0 0 0.0743 -0.0942 -1.0948 H 0 0 0 0 0 0 -1.1478 2.0127 -1.7459 H 0 0 0 0 0 0 -1.4266 4.4231 -1.2067 H 0 0 0 0 0 0 -0.9743 5.2458 1.1041 H 0 0 0 0 0 0 -0.2484 3.6437 2.8702 H 0 0 0 0 0 0 0.0308 1.2343 2.3241 H 0 0 0 0 0 0 -3.8124 -0.3793 -0.7928 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 20 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 29 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC02505677 > 9_R_8_11_20_10 > 20_R_29_9_22_21 > -2.10564 > 5.331e-05 > 1 > 9_R_8_11_20_10 > 20_R_29_9_22_21 > 9_R_8_11_20_10 > 20_R_29_9_22_21 > ZINC02505677-135 $$$$ ZINC02507609 3D Structure written by MMmdl. 51 51 0 0 1 0 999 V2000 -3.4202 4.5788 8.4914 C 0 0 0 0 0 0 -3.5922 4.2965 7.0137 C 0 0 0 0 0 0 -2.7155 4.8782 6.0749 C 0 0 0 0 0 0 -2.8736 4.6125 4.7009 C 0 0 0 0 0 0 -3.9115 3.7679 4.2560 C 0 0 0 0 0 0 -4.7847 3.1825 5.1960 C 0 0 0 0 0 0 -4.6276 3.4480 6.5703 C 0 0 0 0 0 0 -4.0791 3.4847 2.7758 C 0 0 0 0 0 0 -2.9671 2.1450 2.2764 S 0 0 0 0 0 0 -3.3969 2.0533 0.5111 C 0 0 0 0 0 0 -2.5258 1.0622 -0.2883 C 0 0 1 0 0 0 -2.5652 0.0894 0.2061 H 0 0 0 0 0 0 -3.0450 0.8923 -1.7302 C 0 0 2 0 0 0 -4.1011 0.6189 -1.6984 H 0 0 0 0 0 0 -2.3118 -0.2139 -2.5305 C 0 0 0 0 0 0 -2.8594 -0.4066 -3.9479 C 0 0 0 0 0 0 -3.2999 0.6098 -4.5348 O 0 0 0 0 0 0 -2.9549 2.1437 -2.3965 O 0 0 0 0 0 0 -1.1505 1.5312 -0.3666 N 0 0 0 0 0 0 -0.0883 0.9715 0.3069 C 0 0 0 0 0 0 -0.1433 0.0553 1.1260 O 0 0 0 0 0 0 1.0381 1.6014 -0.0992 O 0 0 0 0 0 0 2.3572 1.2688 0.3492 C 0 0 0 0 0 0 2.7444 -0.1714 -0.0481 C 0 0 0 0 0 0 3.2632 2.2530 -0.4096 C 0 0 0 0 0 0 2.5180 1.5097 1.8650 C 0 0 0 0 0 0 -3.9985 5.4581 8.7755 H 0 0 0 0 0 0 -3.7597 3.7335 9.0905 H 0 0 0 0 0 0 -2.3726 4.7617 8.7321 H 0 0 0 0 0 0 -1.9142 5.5244 6.4022 H 0 0 0 0 0 0 -2.1910 5.0492 3.9861 H 0 0 0 0 0 0 -5.5726 2.5220 4.8642 H 0 0 0 0 0 0 -5.3016 2.9916 7.2803 H 0 0 0 0 0 0 -3.8543 4.3817 2.1978 H 0 0 0 0 0 0 -5.1104 3.2063 2.5568 H 0 0 0 0 0 0 -3.3184 3.0504 0.0766 H 0 0 0 0 0 0 -4.4446 1.7626 0.4337 H 0 0 0 0 0 0 -1.2490 0.0070 -2.6194 H 0 0 0 0 0 0 -2.3879 -1.1648 -2.0034 H 0 0 0 0 0 0 -3.1182 1.9000 -3.3212 H 0 0 0 0 0 0 -0.9443 2.2074 -1.0862 H 0 0 0 0 0 0 2.5937 -0.3393 -1.1150 H 0 0 0 0 0 0 3.7907 -0.3768 0.1770 H 0 0 0 0 0 0 2.1507 -0.9144 0.4846 H 0 0 0 0 0 0 3.0072 3.2866 -0.1746 H 0 0 0 0 0 0 4.3135 2.1055 -0.1578 H 0 0 0 0 0 0 3.1610 2.1296 -1.4885 H 0 0 0 0 0 0 1.9164 0.8162 2.4528 H 0 0 0 0 0 0 3.5536 1.3793 2.1782 H 0 0 0 0 0 0 2.2108 2.5194 2.1380 H 0 0 0 0 0 0 -2.8245 -1.5615 -4.4191 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC02507609 > 11_R_19_10_13_12 > 13_S_18_11_15_14 > -38.6365 > 0.000129335 > 1 > 11_R_19_10_13_12 > 13_S_18_11_15_14 > 11_R_19_10_13_12 > 13_S_18_11_15_14 > ZINC02507609-136 $$$$ ZINC02526807 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.6369 10.1374 1.5597 C 0 0 0 0 0 0 -5.1623 10.0401 1.7458 C 0 0 0 0 0 0 -5.8622 10.3163 0.4084 C 0 0 0 0 0 0 -5.6729 11.0243 2.8151 C 0 0 0 0 0 0 -5.5205 8.6965 2.0513 O 0 0 0 0 0 0 -5.2100 8.1922 3.3478 C 0 0 0 0 0 0 -5.1896 6.6545 3.3067 C 0 0 0 0 0 0 -4.2513 6.1263 2.3050 N 0 0 0 0 0 0 -4.8500 5.4248 1.1558 C 0 0 0 0 0 0 -5.2824 4.0203 1.5592 C 0 0 0 0 0 0 -6.5070 3.8131 1.6927 O 0 0 0 0 0 0 -2.8782 6.3361 2.4496 C 0 0 0 0 0 0 -2.3336 6.9226 3.3911 O 0 0 0 0 0 0 -2.1911 5.8655 1.3977 O 0 0 0 0 0 0 -0.7900 6.0556 1.3411 C 0 0 0 0 0 0 -0.2148 5.3998 0.0772 C 0 0 2 0 0 0 -0.1590 3.8795 0.1482 C 0 0 0 0 0 0 -1.2368 2.9961 0.3371 C 0 0 0 0 0 0 -0.9711 1.6117 0.3857 C 0 0 0 0 0 0 0.3501 1.1268 0.2391 C 0 0 0 0 0 0 1.4252 2.0231 0.0458 C 0 0 0 0 0 0 1.1487 3.4018 0.0053 C 0 0 0 0 0 0 2.0350 4.5440 -0.1684 C 0 0 0 0 0 0 1.2623 5.7099 -0.1297 C 0 0 0 0 0 0 1.8515 6.9790 -0.2801 C 0 0 0 0 0 0 3.2498 7.0514 -0.4651 C 0 0 0 0 0 0 4.0324 5.8727 -0.5000 C 0 0 0 0 0 0 3.4277 4.6047 -0.3522 C 0 0 0 0 0 0 -3.2860 9.3896 0.8476 H 0 0 0 0 0 0 -3.3473 11.1178 1.1821 H 0 0 0 0 0 0 -3.0934 9.9780 2.4903 H 0 0 0 0 0 0 -6.9432 10.2098 0.5036 H 0 0 0 0 0 0 -5.6549 11.3226 0.0449 H 0 0 0 0 0 0 -5.5351 9.6102 -0.3558 H 0 0 0 0 0 0 -5.1730 10.8811 3.7730 H 0 0 0 0 0 0 -5.4989 12.0569 2.5128 H 0 0 0 0 0 0 -6.7441 10.9022 2.9780 H 0 0 0 0 0 0 -5.9683 8.5284 4.0552 H 0 0 0 0 0 0 -4.2585 8.5691 3.7172 H 0 0 0 0 0 0 -6.1973 6.2869 3.1069 H 0 0 0 0 0 0 -4.9184 6.2570 4.2854 H 0 0 0 0 0 0 -5.7269 5.9785 0.8201 H 0 0 0 0 0 0 -4.2061 5.3513 0.2813 H 0 0 0 0 0 0 -0.3087 5.6525 2.2334 H 0 0 0 0 0 0 -0.5946 7.1282 1.3208 H 0 0 0 0 0 0 -0.7746 5.7051 -0.8073 H 0 0 0 0 0 0 -2.2485 3.3608 0.4603 H 0 0 0 0 0 0 -1.7944 0.9292 0.5463 H 0 0 0 0 0 0 0.5340 0.0639 0.2821 H 0 0 0 0 0 0 2.4352 1.6589 -0.0624 H 0 0 0 0 0 0 1.2491 7.8754 -0.2542 H 0 0 0 0 0 0 3.7248 8.0146 -0.5806 H 0 0 0 0 0 0 5.1008 5.9419 -0.6417 H 0 0 0 0 0 0 4.0177 3.7009 -0.3793 H 0 0 0 0 0 0 -4.3735 3.1829 1.7433 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 55 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02526807 > 16_ANS_15_17_24_46 > -20.3621 > 5.57264e-05 > 1 > 16_ANS_15_17_24_46 > 16_ANS_15_17_24_46 > ZINC02526807-137 $$$$ ZINC02527325 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.4253 -6.8460 -1.4001 C 0 0 0 0 0 0 -2.4631 -6.6043 -0.2834 C 0 0 0 0 0 0 -2.2660 -7.6652 0.8131 C 0 0 0 0 0 0 -3.9082 -6.7042 -0.8165 C 0 0 0 0 0 0 -2.2331 -5.3593 0.3923 O 0 0 0 0 0 0 -2.3047 -4.1487 -0.1982 C 0 0 0 0 0 0 -2.5654 -3.9232 -1.3764 O 0 0 0 0 0 0 -2.0249 -3.1890 0.7524 N 0 0 0 0 0 0 -2.0768 -1.7607 0.4625 C 0 0 0 0 0 0 -1.2988 -0.8663 1.4231 C 0 0 0 0 0 0 -1.0917 -1.2525 -0.5942 C 0 0 0 0 0 0 -1.8006 1.1233 -0.1404 C 0 0 1 0 0 0 -2.5005 0.8677 -0.9376 H 0 0 0 0 0 0 -2.5788 1.7516 1.0271 C 0 0 0 0 0 0 -1.9414 2.5177 2.0342 C 0 0 0 0 0 0 -2.6795 3.0316 3.1172 C 0 0 0 0 0 0 -4.0630 2.7855 3.2120 C 0 0 0 0 0 0 -4.8054 3.2957 4.2969 C 0 0 0 0 0 0 -6.1895 3.0493 4.3831 C 0 0 0 0 0 0 -6.8353 2.2946 3.3846 C 0 0 0 0 0 0 -6.0982 1.7840 2.2982 C 0 0 0 0 0 0 -4.7116 2.0260 2.2083 C 0 0 0 0 0 0 -3.9695 1.5166 1.1238 C 0 0 0 0 0 0 -0.7530 2.0943 -0.7038 C 0 0 0 0 0 0 0.4274 1.9482 -0.2957 O 0 0 0 0 0 0 -0.4063 -6.7537 -1.0233 H 0 0 0 0 0 0 -1.5294 -7.8456 -1.8232 H 0 0 0 0 0 0 -1.5368 -6.1416 -2.2247 H 0 0 0 0 0 0 -2.9695 -7.5241 1.6345 H 0 0 0 0 0 0 -2.4152 -8.6731 0.4242 H 0 0 0 0 0 0 -1.2603 -7.6219 1.2328 H 0 0 0 0 0 0 -4.0993 -5.9951 -1.6223 H 0 0 0 0 0 0 -4.1116 -7.6981 -1.2163 H 0 0 0 0 0 0 -4.6372 -6.5118 -0.0288 H 0 0 0 0 0 0 -1.8692 -3.5361 1.6879 H 0 0 0 0 0 0 -3.0940 -1.3984 0.2871 H 0 0 0 0 0 0 -0.4013 -1.3310 1.8367 H 0 0 0 0 0 0 -1.8946 -0.3996 2.2072 H 0 0 0 0 0 0 -1.5115 -1.0954 -1.5893 H 0 0 0 0 0 0 -0.1505 -1.8046 -0.6388 H 0 0 0 0 0 0 -0.8819 2.7318 1.9808 H 0 0 0 0 0 0 -2.1774 3.6228 3.8694 H 0 0 0 0 0 0 -4.3186 3.8811 5.0634 H 0 0 0 0 0 0 -6.7568 3.4449 5.2132 H 0 0 0 0 0 0 -7.8982 2.1119 3.4492 H 0 0 0 0 0 0 -6.6045 1.2125 1.5341 H 0 0 0 0 0 0 -4.4762 0.9457 0.3590 H 0 0 0 0 0 0 -0.9829 -0.0481 0.2379 N 0 3 0 0 0 0 -0.0567 0.3982 0.2128 H 0 0 0 0 0 0 -1.1250 2.8843 -1.5880 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 48 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 12 48 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 48 49 1 0 0 0 M CHG 2 48 1 50 -1 M END > ZINC02527325 > 12_S_48_24_14_13 > -44.9128 > 0.000117227 > 1 > 12_S_48_24_14_13 > 12_S_48_24_14_13 > ZINC02527325-138 $$$$ ZINC02528641 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 5.2945 9.5205 1.2241 C 0 0 0 0 0 0 4.6531 8.1270 1.3025 C 0 0 0 0 0 0 3.6267 8.0618 2.4464 C 0 0 0 0 0 0 4.0458 7.7221 -0.0567 C 0 0 0 0 0 0 3.5406 6.2903 -0.0886 C 0 0 0 0 0 0 2.1594 6.0187 -0.0218 C 0 0 0 0 0 0 1.6961 4.6890 -0.0507 C 0 0 0 0 0 0 2.5996 3.6062 -0.1507 C 0 0 0 0 0 0 3.9819 3.8916 -0.2144 C 0 0 0 0 0 0 4.4509 5.2194 -0.1860 C 0 0 0 0 0 0 2.1340 2.2188 -0.1719 C 0 0 0 0 0 0 2.8310 1.0748 0.1322 C 0 0 0 0 0 0 2.0345 -0.1037 -0.0163 C 0 0 0 0 0 0 0.7431 0.1273 -0.4268 C 0 0 0 0 0 0 0.4862 1.8424 -0.6493 S 0 0 0 0 0 0 -0.3992 -0.7841 -0.6965 C 0 0 0 0 0 0 -0.2141 -2.0147 -0.5386 O 0 0 0 0 0 0 2.4761 -1.4269 0.2260 N 0 0 0 0 0 0 3.7185 -1.8828 0.6138 C 0 0 0 0 0 0 4.7253 -1.2082 0.8411 O 0 0 0 0 0 0 3.6516 -3.2325 0.7073 O 0 0 0 0 0 0 4.7417 -4.0807 1.0836 C 0 0 0 0 0 0 5.2150 -3.7946 2.5246 C 0 0 0 0 0 0 4.1399 -5.4955 1.0319 C 0 0 0 0 0 0 5.9037 -3.9980 0.0710 C 0 0 0 0 0 0 4.5530 10.2863 0.9940 H 0 0 0 0 0 0 5.7685 9.7894 2.1686 H 0 0 0 0 0 0 6.0627 9.5579 0.4511 H 0 0 0 0 0 0 5.4497 7.4185 1.5354 H 0 0 0 0 0 0 3.2337 7.0518 2.5705 H 0 0 0 0 0 0 4.0757 8.3497 3.3971 H 0 0 0 0 0 0 2.7812 8.7248 2.2614 H 0 0 0 0 0 0 4.7930 7.8287 -0.8443 H 0 0 0 0 0 0 3.2330 8.3995 -0.3221 H 0 0 0 0 0 0 1.4460 6.8255 0.0582 H 0 0 0 0 0 0 0.6336 4.5062 0.0118 H 0 0 0 0 0 0 4.6946 3.0845 -0.2938 H 0 0 0 0 0 0 5.5126 5.4094 -0.2383 H 0 0 0 0 0 0 3.8600 1.0530 0.4535 H 0 0 0 0 0 0 1.7563 -2.1328 0.0738 H 0 0 0 0 0 0 4.3807 -3.8285 3.2260 H 0 0 0 0 0 0 5.9527 -4.5278 2.8506 H 0 0 0 0 0 0 5.6786 -2.8123 2.6152 H 0 0 0 0 0 0 3.7698 -5.7301 0.0329 H 0 0 0 0 0 0 4.8738 -6.2552 1.3007 H 0 0 0 0 0 0 3.2970 -5.5906 1.7178 H 0 0 0 0 0 0 6.3890 -3.0220 0.0845 H 0 0 0 0 0 0 6.6713 -4.7401 0.2897 H 0 0 0 0 0 0 5.5516 -4.1742 -0.9460 H 0 0 0 0 0 0 -1.4988 -0.3150 -1.0659 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M CHG 1 50 -1 M END > ZINC02528641 > 12.6254 > 6.51129e-05 > 1 > ZINC02528641-139 $$$$ ZINC02540752 3D Structure written by MMmdl. 56 56 0 0 1 0 999 V2000 2.0445 5.1572 -1.5188 C 0 0 0 0 0 0 0.7540 5.6260 -2.2068 C 0 0 0 0 0 0 0.7427 5.4066 -3.7404 C 0 0 2 0 0 0 1.0302 4.3716 -3.9331 H 0 0 0 0 0 0 1.8054 6.2826 -4.4304 C 0 0 0 0 0 0 -0.6670 5.5868 -4.3783 C 0 0 1 0 0 0 -0.5653 5.6555 -5.4637 H 0 0 0 0 0 0 -1.5804 4.3728 -4.1182 C 0 0 0 0 0 0 -2.9192 4.7267 -4.4386 O 0 0 0 0 0 0 -3.8831 3.6983 -4.1857 C 0 0 1 0 0 0 -3.6888 3.2464 -3.2119 H 0 0 0 0 0 0 -5.2754 4.3519 -4.1341 C 0 0 0 0 0 0 -5.4258 5.3063 -2.9570 C 0 0 0 0 0 0 -6.0443 4.8671 -1.7678 C 0 0 0 0 0 0 -6.1612 5.7374 -0.6665 C 0 0 0 0 0 0 -5.6545 7.0490 -0.7485 C 0 0 0 0 0 0 -5.0346 7.4897 -1.9337 C 0 0 0 0 0 0 -4.9259 6.6229 -3.0383 C 0 0 0 0 0 0 -3.8651 2.5516 -5.2215 C 0 0 0 0 0 0 -3.0547 2.6144 -6.1730 O 0 0 0 0 0 0 -1.3551 6.7912 -3.9168 N 0 0 0 0 0 0 -1.2298 8.0326 -4.5032 C 0 0 0 0 0 0 -0.4048 8.3594 -5.3552 O 0 0 0 0 0 0 -2.1867 8.8413 -3.9868 O 0 0 0 0 0 0 -2.4105 10.1933 -4.4101 C 0 0 0 0 0 0 -2.7979 10.2661 -5.9027 C 0 0 0 0 0 0 -3.6112 10.6609 -3.5714 C 0 0 0 0 0 0 -1.1991 11.0929 -4.0864 C 0 0 0 0 0 0 2.2434 4.1061 -1.7298 H 0 0 0 0 0 0 2.9082 5.7369 -1.8431 H 0 0 0 0 0 0 1.9654 5.2682 -0.4373 H 0 0 0 0 0 0 0.5878 6.6806 -1.9827 H 0 0 0 0 0 0 -0.0795 5.0939 -1.7498 H 0 0 0 0 0 0 1.6871 7.3344 -4.1713 H 0 0 0 0 0 0 2.8150 5.9851 -4.1508 H 0 0 0 0 0 0 1.7369 6.2026 -5.5158 H 0 0 0 0 0 0 -1.5428 4.0769 -3.0705 H 0 0 0 0 0 0 -1.2322 3.5192 -4.7000 H 0 0 0 0 0 0 -6.0477 3.5837 -4.0717 H 0 0 0 0 0 0 -5.4585 4.8864 -5.0664 H 0 0 0 0 0 0 -6.4204 3.8560 -1.6995 H 0 0 0 0 0 0 -6.6327 5.3932 0.2418 H 0 0 0 0 0 0 -5.7366 7.7143 0.0980 H 0 0 0 0 0 0 -4.6356 8.4900 -1.9950 H 0 0 0 0 0 0 -4.4423 6.9572 -3.9462 H 0 0 0 0 0 0 -2.1788 6.6529 -3.3509 H 0 0 0 0 0 0 -3.6293 9.5967 -6.1263 H 0 0 0 0 0 0 -3.0979 11.2749 -6.1855 H 0 0 0 0 0 0 -1.9708 9.9851 -6.5547 H 0 0 0 0 0 0 -3.3989 10.5929 -2.5040 H 0 0 0 0 0 0 -3.8728 11.6961 -3.7913 H 0 0 0 0 0 0 -4.4923 10.0508 -3.7735 H 0 0 0 0 0 0 -0.3246 10.8274 -4.6806 H 0 0 0 0 0 0 -1.4188 12.1401 -4.2931 H 0 0 0 0 0 0 -0.9179 11.0118 -3.0363 H 0 0 0 0 0 0 -4.6664 1.6102 -5.0288 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 56 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC02540752 > 3_S_6_2_5_4 > 6_S_21_8_3_7 > 10_S_9_19_12_11 > -4.07165 > 5.39455e-05 > 1 > 3_S_6_2_5_4 > 6_S_21_8_3_7 > 10_S_9_19_12_11 > 3_S_6_2_5_4 > 6_S_21_8_3_7 > 10_S_9_19_12_11 > ZINC02540752-140 $$$$ ZINC02541720 3D Structure written by MMmdl. 56 56 0 0 1 0 999 V2000 3.1654 9.4874 -1.3563 C 0 0 0 0 0 0 1.9307 10.1987 -0.7612 C 0 0 0 0 0 0 0.9373 10.4938 -1.8979 C 0 0 0 0 0 0 2.3091 11.5261 -0.0710 C 0 0 0 0 0 0 1.1987 9.3361 0.1163 O 0 0 0 0 0 0 1.7116 8.7597 1.2258 C 0 0 0 0 0 0 2.7939 9.0462 1.7410 O 0 0 0 0 0 0 0.7876 7.8355 1.6756 N 0 0 0 0 0 0 1.0441 6.6954 2.4853 C 0 0 0 0 0 0 1.9719 6.7685 3.5523 C 0 0 0 0 0 0 2.2476 5.6416 4.3454 C 0 0 0 0 0 0 1.5862 4.4295 4.0913 C 0 0 0 0 0 0 0.6451 4.3489 3.0489 C 0 0 0 0 0 0 0.3603 5.4688 2.2292 C 0 0 0 0 0 0 -0.6755 5.3398 1.1469 C 0 0 0 0 0 0 -1.4452 6.2564 0.8445 O 0 0 0 0 0 0 -0.7579 4.0211 0.3752 C 0 0 0 0 0 0 0.1867 3.9407 -0.8397 C 0 0 2 0 0 0 0.0266 4.7949 -1.5002 H 0 0 0 0 0 0 -0.0968 2.6731 -1.6370 C 0 0 0 0 0 0 0.6322 1.6820 -1.3914 O 0 0 0 0 0 0 1.5879 3.8587 -0.4542 N 0 0 0 0 0 0 2.5200 4.8641 -0.4992 C 0 0 0 0 0 0 2.2918 6.0522 -0.7264 O 0 0 0 0 0 0 3.7312 4.3321 -0.2192 O 0 0 0 0 0 0 4.9339 5.0951 -0.0734 C 0 0 0 0 0 0 4.8348 6.0853 1.1059 C 0 0 0 0 0 0 6.0024 4.0389 0.2560 C 0 0 0 0 0 0 5.3244 5.8062 -1.3865 C 0 0 0 0 0 0 2.8845 8.5417 -1.8225 H 0 0 0 0 0 0 3.6485 10.1000 -2.1171 H 0 0 0 0 0 0 3.9158 9.2631 -0.5983 H 0 0 0 0 0 0 0.0352 10.9770 -1.5213 H 0 0 0 0 0 0 1.3740 11.1473 -2.6533 H 0 0 0 0 0 0 0.6282 9.5738 -2.3968 H 0 0 0 0 0 0 3.0395 11.3792 0.7244 H 0 0 0 0 0 0 2.7477 12.2269 -0.7812 H 0 0 0 0 0 0 1.4341 12.0039 0.3701 H 0 0 0 0 0 0 -0.0266 7.7704 1.0770 H 0 0 0 0 0 0 2.4876 7.6909 3.7732 H 0 0 0 0 0 0 2.9662 5.7108 5.1481 H 0 0 0 0 0 0 1.7934 3.5602 4.6983 H 0 0 0 0 0 0 0.1417 3.4070 2.8961 H 0 0 0 0 0 0 -1.7815 3.9268 0.0114 H 0 0 0 0 0 0 -0.6016 3.1589 1.0175 H 0 0 0 0 0 0 1.9242 2.9000 -0.4714 H 0 0 0 0 0 0 4.5173 5.5828 2.0201 H 0 0 0 0 0 0 5.7918 6.5669 1.3042 H 0 0 0 0 0 0 4.1157 6.8790 0.9078 H 0 0 0 0 0 0 6.0875 3.3022 -0.5438 H 0 0 0 0 0 0 6.9839 4.4918 0.3962 H 0 0 0 0 0 0 5.7527 3.4985 1.1698 H 0 0 0 0 0 0 4.6174 6.5926 -1.6504 H 0 0 0 0 0 0 6.3053 6.2741 -1.3052 H 0 0 0 0 0 0 5.3578 5.1036 -2.2196 H 0 0 0 0 0 0 -1.0508 2.7036 -2.4385 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC02541720 > 18_R_22_20_17_19 > -36.9457 > 6.25247e-05 > 1 > 18_R_22_20_17_19 > 18_R_22_20_17_19 > ZINC02541720-141 $$$$ ZINC02545622 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 4.2444 4.2287 3.2033 C 0 0 0 0 0 0 3.4234 2.9576 2.9804 C 0 0 0 0 0 0 2.4637 3.2202 1.9690 O 0 0 0 0 0 0 1.6051 2.2054 1.5956 C 0 0 0 0 0 0 1.6252 0.9103 2.1698 C 0 0 0 0 0 0 0.7219 -0.0776 1.7394 C 0 0 0 0 0 0 -0.2214 0.2043 0.7313 C 0 0 0 0 0 0 -0.2431 1.4923 0.1618 C 0 0 0 0 0 0 0.6620 2.4992 0.5837 C 0 0 0 0 0 0 0.6839 3.7752 0.0564 O 0 0 0 0 0 0 -0.2560 4.0989 -0.9566 C 0 0 0 0 0 0 -1.1678 -0.8083 0.2272 C 0 0 0 0 0 0 -0.9774 -2.1362 0.0697 C 0 0 0 0 0 0 -2.1023 -3.0883 -0.4773 C 0 0 0 0 0 0 -3.2744 -2.6738 -0.3464 O 0 0 0 0 0 0 0.2717 -2.7290 0.2963 N 0 0 0 0 0 0 0.5118 -3.8920 0.9253 C 0 0 0 0 0 0 -0.2643 -4.4524 1.7010 O 0 0 0 0 0 0 1.9248 -4.3829 0.7781 C 0 0 0 0 0 0 2.6039 -4.2806 -0.4554 C 0 0 0 0 0 0 3.9272 -4.7465 -0.5855 C 0 0 0 0 0 0 4.6014 -5.3355 0.5128 C 0 0 0 0 0 0 3.9043 -5.4516 1.7388 C 0 0 0 0 0 0 2.5810 -4.9874 1.8690 C 0 0 0 0 0 0 6.0451 -5.8586 0.4094 C 0 0 0 0 0 0 6.0666 -7.3703 0.7095 C 0 0 0 0 0 0 6.6623 -5.6482 -0.9903 C 0 0 0 0 0 0 6.9347 -5.1206 1.4293 C 0 0 0 0 0 0 4.7533 4.5270 2.2866 H 0 0 0 0 0 0 3.6037 5.0541 3.5142 H 0 0 0 0 0 0 4.9988 4.0770 3.9750 H 0 0 0 0 0 0 2.9286 2.6726 3.9101 H 0 0 0 0 0 0 4.0832 2.1431 2.6774 H 0 0 0 0 0 0 2.3215 0.6438 2.9483 H 0 0 0 0 0 0 0.7396 -1.0520 2.2051 H 0 0 0 0 0 0 -0.9702 1.6790 -0.6127 H 0 0 0 0 0 0 -0.1202 3.4744 -1.8406 H 0 0 0 0 0 0 -1.2808 3.9996 -0.5961 H 0 0 0 0 0 0 -0.1131 5.1355 -1.2608 H 0 0 0 0 0 0 -2.1536 -0.4377 -0.0217 H 0 0 0 0 0 0 1.0530 -2.2719 -0.1331 H 0 0 0 0 0 0 2.0998 -3.8593 -1.3146 H 0 0 0 0 0 0 4.3960 -4.6453 -1.5513 H 0 0 0 0 0 0 4.3766 -5.9063 2.5959 H 0 0 0 0 0 0 2.0594 -5.0925 2.8101 H 0 0 0 0 0 0 5.4258 -7.9149 0.0147 H 0 0 0 0 0 0 7.0723 -7.7818 0.6217 H 0 0 0 0 0 0 5.7147 -7.5939 1.7164 H 0 0 0 0 0 0 6.6977 -4.5917 -1.2590 H 0 0 0 0 0 0 7.6852 -6.0230 -1.0335 H 0 0 0 0 0 0 6.0981 -6.1748 -1.7611 H 0 0 0 0 0 0 6.6071 -5.2865 2.4554 H 0 0 0 0 0 0 7.9721 -5.4500 1.3670 H 0 0 0 0 0 0 6.9194 -4.0443 1.2537 H 0 0 0 0 0 0 -1.7067 -4.0682 -1.1477 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 55 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02545622 > -7.13924 > 6.52876e-05 > 1 > ZINC02545622-142 $$$$ ZINC02545667 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -1.5098 3.6160 5.4797 C 0 0 0 0 0 0 -1.5132 2.4439 4.4968 C 0 0 0 0 0 0 -1.0707 1.2830 5.1846 O 0 0 0 0 0 0 -1.0028 0.1003 4.4747 C 0 0 0 0 0 0 -1.3381 -0.0392 3.1053 C 0 0 0 0 0 0 -1.2377 -1.2882 2.4566 C 0 0 0 0 0 0 -0.7941 -2.4103 3.1915 C 0 0 0 0 0 0 -0.4588 -2.2850 4.5526 C 0 0 0 0 0 0 -0.5636 -1.0334 5.1835 C 0 0 0 0 0 0 -0.2439 -0.8865 6.4983 O 0 0 0 0 0 0 -1.5721 -1.3569 1.0218 C 0 0 0 0 0 0 -1.0206 -2.1246 0.0571 C 0 0 0 0 0 0 -1.5065 -2.0691 -1.4371 C 0 0 0 0 0 0 -2.6692 -1.6445 -1.6132 O 0 0 0 0 0 0 0.0839 -2.9473 0.3148 N 0 0 0 0 0 0 0.2812 -4.1991 -0.1329 C 0 0 0 0 0 0 -0.6020 -4.9531 -0.5447 O 0 0 0 0 0 0 1.6734 -4.7157 0.0986 C 0 0 0 0 0 0 2.7979 -3.8852 -0.0993 C 0 0 0 0 0 0 4.0998 -4.3786 0.1166 C 0 0 0 0 0 0 4.3102 -5.7185 0.5268 C 0 0 0 0 0 0 3.1772 -6.5479 0.7025 C 0 0 0 0 0 0 1.8756 -6.0557 0.4853 C 0 0 0 0 0 0 5.7163 -6.2947 0.7712 C 0 0 0 0 0 0 5.9630 -7.4733 -0.1909 C 0 0 0 0 0 0 6.8386 -5.2588 0.5436 C 0 0 0 0 0 0 5.8240 -6.7898 2.2270 C 0 0 0 0 0 0 -2.1748 3.4207 6.3210 H 0 0 0 0 0 0 -0.5088 3.7907 5.8742 H 0 0 0 0 0 0 -1.8439 4.5321 4.9928 H 0 0 0 0 0 0 -0.8508 2.6661 3.6583 H 0 0 0 0 0 0 -2.5214 2.2950 4.1064 H 0 0 0 0 0 0 -1.6719 0.8030 2.5195 H 0 0 0 0 0 0 -0.7328 -3.3794 2.7189 H 0 0 0 0 0 0 -0.1270 -3.1483 5.1093 H 0 0 0 0 0 0 -0.3888 0.0239 6.7168 H 0 0 0 0 0 0 -2.3902 -0.7217 0.7082 H 0 0 0 0 0 0 0.8358 -2.5205 0.8209 H 0 0 0 0 0 0 2.6626 -2.8671 -0.4380 H 0 0 0 0 0 0 4.9215 -3.7011 -0.0519 H 0 0 0 0 0 0 3.2942 -7.5781 1.0018 H 0 0 0 0 0 0 1.0213 -6.7053 0.6154 H 0 0 0 0 0 0 5.8699 -7.1546 -1.2299 H 0 0 0 0 0 0 6.9612 -7.8925 -0.0629 H 0 0 0 0 0 0 5.2517 -8.2845 -0.0369 H 0 0 0 0 0 0 6.7366 -4.4029 1.2118 H 0 0 0 0 0 0 7.8219 -5.6922 0.7279 H 0 0 0 0 0 0 6.8416 -4.8890 -0.4826 H 0 0 0 0 0 0 5.1105 -7.5844 2.4443 H 0 0 0 0 0 0 6.8175 -7.1834 2.4431 H 0 0 0 0 0 0 5.6306 -5.9790 2.9304 H 0 0 0 0 0 0 -0.6254 -2.2698 -2.3028 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC02545667 > -21.2317 > 4.34533e-05 > 1 > ZINC02545667-143 $$$$ ZINC02545685 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 4.0935 4.5630 3.3622 C 0 0 0 0 0 0 2.6600 4.8787 3.8205 C 0 0 0 0 0 0 2.6318 6.1005 4.7442 C 0 0 0 0 0 0 1.8449 5.2047 2.7010 O 0 0 0 0 0 0 1.3696 4.2086 1.8681 C 0 0 0 0 0 0 1.5552 2.8230 2.0997 C 0 0 0 0 0 0 1.0415 1.8707 1.2020 C 0 0 0 0 0 0 0.3271 2.2767 0.0576 C 0 0 0 0 0 0 0.1354 3.6530 -0.1703 C 0 0 0 0 0 0 0.6493 4.6258 0.7247 C 0 0 0 0 0 0 0.4920 5.9859 0.5443 O 0 0 0 0 0 0 -0.2336 6.4333 -0.5905 C 0 0 0 0 0 0 -0.1999 1.3146 -0.9279 C 0 0 0 0 0 0 0.3424 0.1472 -1.3369 C 0 0 0 0 0 0 -0.3546 -0.7779 -2.3995 C 0 0 0 0 0 0 -1.5906 -0.6322 -2.5172 O 0 0 0 0 0 0 1.6113 -0.2600 -0.9043 N 0 0 0 0 0 0 1.9830 -1.4981 -0.5369 C 0 0 0 0 0 0 1.2146 -2.3977 -0.1931 O 0 0 0 0 0 0 3.4674 -1.6604 -0.3646 C 0 0 0 0 0 0 4.3727 -1.0643 -1.2691 C 0 0 0 0 0 0 5.7625 -1.2234 -1.1013 C 0 0 0 0 0 0 6.2817 -1.9912 -0.0295 C 0 0 0 0 0 0 5.3649 -2.6012 0.8592 C 0 0 0 0 0 0 3.9755 -2.4437 0.6911 C 0 0 0 0 0 0 7.7926 -2.1901 0.1859 C 0 0 0 0 0 0 8.1307 -3.6913 0.0991 C 0 0 0 0 0 0 8.6520 -1.4530 -0.8641 C 0 0 0 0 0 0 8.1896 -1.6544 1.5757 C 0 0 0 0 0 0 4.7400 4.3503 4.2134 H 0 0 0 0 0 0 4.1276 3.6975 2.7013 H 0 0 0 0 0 0 4.5217 5.4044 2.8171 H 0 0 0 0 0 0 2.2407 4.0436 4.3819 H 0 0 0 0 0 0 1.6117 6.3210 5.0594 H 0 0 0 0 0 0 3.2291 5.9336 5.6405 H 0 0 0 0 0 0 3.0195 6.9850 4.2382 H 0 0 0 0 0 0 2.0892 2.4536 2.9593 H 0 0 0 0 0 0 1.1789 0.8192 1.4074 H 0 0 0 0 0 0 -0.4096 3.9368 -1.0567 H 0 0 0 0 0 0 0.2502 6.1270 -1.5190 H 0 0 0 0 0 0 -1.2604 6.0653 -0.5779 H 0 0 0 0 0 0 -0.2740 7.5222 -0.5842 H 0 0 0 0 0 0 -1.1610 1.5681 -1.3559 H 0 0 0 0 0 0 2.3290 0.4377 -0.9485 H 0 0 0 0 0 0 3.9988 -0.4960 -2.1099 H 0 0 0 0 0 0 6.4071 -0.7481 -1.8233 H 0 0 0 0 0 0 5.7184 -3.2053 1.6806 H 0 0 0 0 0 0 3.2885 -2.9242 1.3737 H 0 0 0 0 0 0 7.8384 -4.1016 -0.8685 H 0 0 0 0 0 0 9.1991 -3.8691 0.2231 H 0 0 0 0 0 0 7.6174 -4.2726 0.8648 H 0 0 0 0 0 0 8.4771 -0.3766 -0.8423 H 0 0 0 0 0 0 9.7163 -1.6071 -0.6849 H 0 0 0 0 0 0 8.4450 -1.8093 -1.8741 H 0 0 0 0 0 0 7.6794 -2.1833 2.3805 H 0 0 0 0 0 0 9.2604 -1.7576 1.7529 H 0 0 0 0 0 0 7.9398 -0.5972 1.6725 H 0 0 0 0 0 0 0.4146 -1.4265 -3.1436 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 58 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC02545685 > -9.41414 > 5.96583e-05 > 1 > ZINC02545685-144 $$$$ ZINC02549939 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.2666 5.7317 -0.9636 C 0 0 0 0 0 0 -0.1228 4.9548 -0.5347 N 0 0 0 0 0 0 1.2002 5.2409 -0.8455 C 0 0 0 0 0 0 2.0387 4.3149 -0.2761 C 0 0 0 0 0 0 1.1910 3.4004 0.4329 C 0 0 0 0 0 0 -0.1611 3.8171 0.2554 C 0 0 0 0 0 0 -1.2362 3.1106 0.8299 C 0 0 0 0 0 0 -0.9817 1.9614 1.6017 C 0 0 0 0 0 0 0.3446 1.5283 1.7925 C 0 0 0 0 0 0 1.4150 2.2420 1.2137 C 0 0 0 0 0 0 3.5465 4.2521 -0.3870 C 0 0 1 0 0 0 3.9397 3.5795 0.3761 H 0 0 0 0 0 0 3.9872 3.7483 -1.7770 C 0 0 0 0 0 0 5.4872 3.4369 -1.8674 C 0 0 0 0 0 0 5.9279 2.4976 -1.1987 O 0 0 0 0 0 0 6.3295 4.1607 -2.8697 C 0 0 0 0 0 0 5.9663 5.4168 -3.4079 C 0 0 0 0 0 0 6.7978 6.0666 -4.3404 C 0 0 0 0 0 0 8.0131 5.4781 -4.7498 C 0 0 0 0 0 0 8.3891 4.2328 -4.2056 C 0 0 0 0 0 0 7.5578 3.5858 -3.2701 C 0 0 0 0 0 0 8.9200 6.1819 -5.7498 C 0 0 0 0 0 0 9.4417 7.5267 -5.2053 C 0 0 0 0 0 0 10.3756 8.2180 -6.2131 C 0 0 0 0 0 0 9.6850 8.4060 -7.5738 C 0 0 0 0 0 0 9.1666 7.0669 -8.1235 C 0 0 0 0 0 0 8.2320 6.3760 -7.1160 C 0 0 0 0 0 0 4.1380 5.6434 -0.1108 C 0 0 0 0 0 0 4.7448 5.8057 0.9672 O 0 0 0 0 0 0 -1.9280 5.1081 -1.5649 H 0 0 0 0 0 0 -1.8081 6.0955 -0.0902 H 0 0 0 0 0 0 -0.9416 6.5854 -1.5591 H 0 0 0 0 0 0 1.4804 6.1012 -1.4408 H 0 0 0 0 0 0 -2.2452 3.4574 0.6770 H 0 0 0 0 0 0 -1.7993 1.4152 2.0494 H 0 0 0 0 0 0 0.5482 0.6502 2.3882 H 0 0 0 0 0 0 2.4334 1.9163 1.3654 H 0 0 0 0 0 0 3.4607 2.8212 -1.9949 H 0 0 0 0 0 0 3.6815 4.4535 -2.5463 H 0 0 0 0 0 0 5.0616 5.9167 -3.0949 H 0 0 0 0 0 0 6.4971 7.0306 -4.7229 H 0 0 0 0 0 0 9.3208 3.7687 -4.4921 H 0 0 0 0 0 0 7.8662 2.6372 -2.8540 H 0 0 0 0 0 0 9.7863 5.5385 -5.9103 H 0 0 0 0 0 0 8.6054 8.1878 -4.9751 H 0 0 0 0 0 0 9.9682 7.3638 -4.2639 H 0 0 0 0 0 0 11.2809 7.6228 -6.3391 H 0 0 0 0 0 0 10.6936 9.1840 -5.8193 H 0 0 0 0 0 0 10.3776 8.8586 -8.2843 H 0 0 0 0 0 0 8.8529 9.1036 -7.4668 H 0 0 0 0 0 0 10.0092 6.4117 -8.3482 H 0 0 0 0 0 0 8.6412 7.2289 -9.0652 H 0 0 0 0 0 0 7.9136 5.4097 -7.5089 H 0 0 0 0 0 0 7.3262 6.9718 -6.9971 H 0 0 0 0 0 0 3.9856 6.5141 -0.9982 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 28 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC02549939 > 11_R_28_4_13_12 > 8.75999 > 0.000141216 > 1 > 11_R_28_4_13_12 > 11_R_28_4_13_12 > ZINC02549939-145 $$$$ ZINC02554996 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -8.7204 7.0786 0.1623 C 0 0 0 0 0 0 -7.5019 7.8954 -0.3168 C 0 0 0 0 0 0 -7.9569 9.3326 -0.6217 C 0 0 0 0 0 0 -6.8701 7.2920 -1.5890 C 0 0 0 0 0 0 -6.5337 8.0570 0.7256 O 0 0 0 0 0 0 -5.8650 7.0374 1.3149 C 0 0 0 0 0 0 -5.9864 5.8458 1.0313 O 0 0 0 0 0 0 -5.0445 7.5711 2.2788 N 0 0 0 0 0 0 -4.2670 6.8737 3.2875 C 0 0 1 0 0 0 -4.6947 5.8877 3.4738 H 0 0 0 0 0 0 -2.7876 6.7457 2.8766 C 0 0 0 0 0 0 -2.5626 5.5586 1.5114 S 0 0 0 0 0 0 -0.7722 5.7188 1.2643 C 0 0 0 0 0 0 -0.2555 4.8856 0.0757 C 0 0 2 0 0 0 -0.1219 3.3930 0.3711 C 0 0 0 0 0 0 -1.1448 2.4962 0.7331 C 0 0 0 0 0 0 -0.8065 1.1452 0.9654 C 0 0 0 0 0 0 0.5313 0.7055 0.8299 C 0 0 0 0 0 0 1.5488 1.6112 0.4572 C 0 0 0 0 0 0 1.2001 2.9546 0.2302 C 0 0 0 0 0 0 2.0188 4.0891 -0.1703 C 0 0 0 0 0 0 1.1919 5.2126 -0.2725 C 0 0 0 0 0 0 1.7091 6.4624 -0.6614 C 0 0 0 0 0 0 3.0903 6.5606 -0.9394 C 0 0 0 0 0 0 3.9278 5.4251 -0.8309 C 0 0 0 0 0 0 3.3952 4.1749 -0.4453 C 0 0 0 0 0 0 -4.4160 7.6973 4.5712 C 0 0 0 0 0 0 -4.7263 8.9066 4.4351 O 0 0 0 0 0 0 -9.1354 7.4954 1.0805 H 0 0 0 0 0 0 -9.5108 7.0690 -0.5877 H 0 0 0 0 0 0 -8.4587 6.0402 0.3661 H 0 0 0 0 0 0 -7.1180 9.9513 -0.9421 H 0 0 0 0 0 0 -8.7085 9.3564 -1.4106 H 0 0 0 0 0 0 -8.3881 9.8035 0.2626 H 0 0 0 0 0 0 -6.5539 6.2602 -1.4348 H 0 0 0 0 0 0 -7.5762 7.2903 -2.4189 H 0 0 0 0 0 0 -5.9916 7.8588 -1.8978 H 0 0 0 0 0 0 -5.1936 8.5389 2.5481 H 0 0 0 0 0 0 -2.2036 6.4010 3.7313 H 0 0 0 0 0 0 -2.3919 7.7219 2.5955 H 0 0 0 0 0 0 -0.2416 5.4588 2.1809 H 0 0 0 0 0 0 -0.5809 6.7751 1.0767 H 0 0 0 0 0 0 -0.8794 5.0349 -0.8061 H 0 0 0 0 0 0 -2.1667 2.8331 0.8378 H 0 0 0 0 0 0 -1.5787 0.4462 1.2519 H 0 0 0 0 0 0 0.7751 -0.3305 1.0127 H 0 0 0 0 0 0 2.5708 1.2813 0.3486 H 0 0 0 0 0 0 1.0653 7.3262 -0.7429 H 0 0 0 0 0 0 3.5093 7.5112 -1.2358 H 0 0 0 0 0 0 4.9825 5.5144 -1.0453 H 0 0 0 0 0 0 4.0278 3.3040 -0.3635 H 0 0 0 0 0 0 -4.1784 7.1267 5.6555 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 27 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC02554996 > 9_R_8_11_27_10 > 14_ANS_13_15_22_43 > -4.81669 > 5.21096e-05 > 1 > 9_R_8_11_27_10 > 14_ANS_13_15_22_43 > 9_R_8_11_27_10 > 14_ANS_13_15_22_43 > ZINC02554996-146 $$$$ ZINC02559998 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 0.7040 0.7447 5.1312 C 0 0 0 0 0 0 -0.3114 -0.4095 5.3237 C 0 0 0 0 0 0 -1.4186 -0.0340 6.3391 C 0 0 0 0 0 0 0.4480 -1.6328 5.8654 C 0 0 0 0 0 0 1.1232 -1.5577 7.1046 C 0 0 0 0 0 0 1.8276 -2.6573 7.6283 C 0 0 0 0 0 0 1.8586 -3.8663 6.8914 C 0 0 0 0 0 0 1.1905 -3.9690 5.6467 C 0 0 0 0 0 0 0.4938 -2.8516 5.1490 C 0 0 0 0 0 0 1.1739 -5.1058 4.8675 O 0 0 0 0 0 0 1.8101 -6.2748 5.3588 C 0 0 0 0 0 0 2.4493 -2.4711 8.8449 O 0 0 0 0 0 0 3.1538 -3.5642 9.4143 C 0 0 0 0 0 0 -0.9098 -0.7436 4.0599 O 0 0 0 0 0 0 -1.6392 0.0957 3.2859 C 0 0 0 0 0 0 -1.9181 1.2632 3.5598 O 0 0 0 0 0 0 -2.0010 -0.5831 2.1512 N 0 0 0 0 0 0 -2.8805 -0.1334 1.0865 C 0 0 1 0 0 0 -3.5718 0.6148 1.4765 H 0 0 0 0 0 0 -2.0822 0.4592 -0.0908 C 0 0 0 0 0 0 -1.2841 1.7171 0.2180 C 0 0 0 0 0 0 0.1130 1.6466 0.3979 C 0 0 0 0 0 0 0.8488 2.8111 0.6925 C 0 0 0 0 0 0 0.1893 4.0506 0.8079 C 0 0 0 0 0 0 -1.2065 4.1234 0.6313 C 0 0 0 0 0 0 -1.9415 2.9584 0.3370 C 0 0 0 0 0 0 -3.7109 -1.3499 0.6714 C 0 0 0 0 0 0 -3.2424 -2.4790 0.9567 O 0 0 0 0 0 0 0.2325 1.6610 4.7778 H 0 0 0 0 0 0 1.2121 1.0025 6.0591 H 0 0 0 0 0 0 1.4670 0.4701 4.4023 H 0 0 0 0 0 0 -2.1309 -0.8518 6.4531 H 0 0 0 0 0 0 -1.0130 0.1892 7.3247 H 0 0 0 0 0 0 -1.9817 0.8473 6.0343 H 0 0 0 0 0 0 1.1057 -0.6408 7.6735 H 0 0 0 0 0 0 2.3954 -4.7153 7.2782 H 0 0 0 0 0 0 -0.0111 -2.9524 4.1984 H 0 0 0 0 0 0 1.6776 -7.0832 4.6399 H 0 0 0 0 0 0 2.8821 -6.1202 5.4873 H 0 0 0 0 0 0 1.3729 -6.5993 6.3040 H 0 0 0 0 0 0 3.5756 -3.2599 10.3721 H 0 0 0 0 0 0 2.4922 -4.4114 9.5999 H 0 0 0 0 0 0 3.9798 -3.8813 8.7764 H 0 0 0 0 0 0 -1.8870 -1.5914 2.1351 H 0 0 0 0 0 0 -2.7780 0.6917 -0.8985 H 0 0 0 0 0 0 -1.4175 -0.3051 -0.4950 H 0 0 0 0 0 0 0.6152 0.6931 0.3236 H 0 0 0 0 0 0 1.9166 2.7488 0.8372 H 0 0 0 0 0 0 0.7510 4.9424 1.0408 H 0 0 0 0 0 0 -1.7186 5.0684 0.7308 H 0 0 0 0 0 0 -3.0142 3.0084 0.2165 H 0 0 0 0 0 0 -4.7801 -1.1340 0.0654 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 27 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC02559998 > 18_S_17_27_20_19 > -31.9712 > 6.19649e-05 > 1 > 18_S_17_27_20_19 > 18_S_17_27_20_19 > ZINC02559998-147 $$$$ ZINC02563545 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -3.4537 3.6592 -4.0105 C 0 0 0 0 0 0 -2.4894 2.9673 -3.0305 C 0 0 1 0 0 0 -2.1622 3.6826 -2.2742 H 0 0 0 0 0 0 -3.0817 1.7029 -2.3419 C 0 0 2 0 0 0 -3.2757 0.9890 -3.1447 H 0 0 0 0 0 0 -4.4312 1.9889 -1.6194 C 0 0 0 0 0 0 -4.2820 1.5724 -0.1496 C 0 0 0 0 0 0 -2.7731 1.6135 0.0559 C 0 0 2 0 0 0 -2.5024 2.6718 0.0695 H 0 0 0 0 0 0 -2.2077 1.0099 -1.2415 C 0 0 2 0 0 0 -0.6829 1.2770 -1.2396 C 0 0 0 0 0 0 0.0046 0.7092 0.0216 C 0 0 0 0 0 0 -0.6393 1.2116 1.3455 C 0 0 1 0 0 0 -0.4984 2.2943 1.3494 H 0 0 0 0 0 0 -2.1815 1.0009 1.3448 C 0 0 1 0 0 0 -2.4056 -0.0641 1.3701 H 0 0 0 0 0 0 -2.7969 1.6363 2.6021 C 0 0 0 0 0 0 -2.1870 1.0427 3.8726 C 0 0 0 0 0 0 -0.6730 1.1824 3.8907 C 0 0 0 0 0 0 -0.0384 1.6755 4.9719 C 0 0 0 0 0 0 1.4041 1.7570 5.0885 C 0 0 0 0 0 0 2.1426 1.5079 3.9892 C 0 0 0 0 0 0 1.5518 1.1904 2.6297 C 0 0 0 0 0 0 0.0732 0.6852 2.6403 C 0 0 2 0 0 0 0.0884 -0.8602 2.6991 C 0 0 0 0 0 0 1.9485 2.0774 6.3286 N 0 0 0 0 0 0 3.3423 2.3621 6.1870 O 0 0 0 0 0 0 3.6291 3.6765 6.6642 C 0 0 0 0 0 0 5.0988 4.0718 6.4662 C 0 0 0 0 0 0 5.6365 3.8109 5.3672 O 0 0 0 0 0 0 -2.4502 -0.5217 -1.3663 C 0 0 0 0 0 0 -1.3866 2.5935 -3.8319 O 0 0 0 0 0 0 -3.8217 2.9579 -4.7604 H 0 0 0 0 0 0 -4.3192 4.0908 -3.5106 H 0 0 0 0 0 0 -2.9617 4.4770 -4.5377 H 0 0 0 0 0 0 -5.2603 1.4645 -2.0950 H 0 0 0 0 0 0 -4.6738 3.0499 -1.6380 H 0 0 0 0 0 0 -4.6711 0.5679 0.0178 H 0 0 0 0 0 0 -4.8134 2.2476 0.5217 H 0 0 0 0 0 0 -0.4838 2.3478 -1.2727 H 0 0 0 0 0 0 -0.2219 0.8545 -2.1331 H 0 0 0 0 0 0 -0.0069 -0.3776 -0.0208 H 0 0 0 0 0 0 1.0579 0.9868 -0.0118 H 0 0 0 0 0 0 -2.6394 2.7157 2.5917 H 0 0 0 0 0 0 -3.8752 1.4785 2.6187 H 0 0 0 0 0 0 -2.4380 -0.0155 3.9457 H 0 0 0 0 0 0 -2.6226 1.5222 4.7496 H 0 0 0 0 0 0 -0.6322 1.9921 5.8156 H 0 0 0 0 0 0 3.2227 1.5754 4.0190 H 0 0 0 0 0 0 2.2055 0.4751 2.1303 H 0 0 0 0 0 0 1.6427 2.1178 2.0638 H 0 0 0 0 0 0 0.6817 -1.2995 1.8985 H 0 0 0 0 0 0 0.5294 -1.2019 3.6366 H 0 0 0 0 0 0 -0.9111 -1.2877 2.6381 H 0 0 0 0 0 0 1.5243 2.8383 6.8369 H 0 0 0 0 0 0 3.0278 4.4121 6.1303 H 0 0 0 0 0 0 3.3915 3.7519 7.7256 H 0 0 0 0 0 0 -2.0275 -1.0977 -0.5461 H 0 0 0 0 0 0 -3.5091 -0.7730 -1.4128 H 0 0 0 0 0 0 -1.9984 -0.9039 -2.2821 H 0 0 0 0 0 0 -0.8497 3.3552 -3.9906 H 0 0 0 0 0 0 5.6413 4.6876 7.4110 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 62 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC02563545 > 2_S_32_4_1_3 > 4_R_2_10_6_5 > 8_S_10_15_7_9 > 10_S_4_8_11_31 > 13_S_24_15_12_14 > 15_S_13_8_17_16 > 24_R_19_13_23_25 > 72.2241 > 4.38748e-05 > 1 > 2_S_32_4_1_3 > 4_R_2_10_6_5 > 8_S_10_15_7_9 > 10_S_4_8_11_31 > 13_S_24_15_12_14 > 15_S_13_8_17_16 > 24_R_19_13_23_25 > 2_S_32_4_1_3 > 4_R_2_10_6_5 > 8_S_10_15_7_9 > 10_S_4_8_11_31 > 13_S_24_15_12_14 > 15_S_13_8_17_16 > 24_R_19_13_23_25 > ZINC02563545-148 $$$$ ZINC02564682 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.5108 -0.2697 5.1656 C 0 0 0 0 0 0 3.2455 -0.8299 5.7896 C 0 0 0 0 0 0 1.9865 -0.5455 5.3619 C 0 0 0 0 0 0 0.7226 -1.1177 5.9981 C 0 0 0 0 0 0 -0.4312 -0.8479 5.0216 C 0 0 0 0 0 0 0.2858 -0.5004 3.7182 C 0 0 2 0 0 0 0.6333 -1.4588 3.3243 H 0 0 0 0 0 0 1.5372 0.2832 4.1522 C 0 0 2 0 0 0 2.4602 0.3357 2.9119 C 0 0 0 0 0 0 1.7564 0.9858 1.6993 C 0 0 0 0 0 0 0.3843 0.3453 1.3356 C 0 0 1 0 0 0 0.6174 -0.6692 1.0066 H 0 0 0 0 0 0 -0.5221 0.1618 2.5836 C 0 0 1 0 0 0 -0.8769 1.1347 2.9206 H 0 0 0 0 0 0 -1.7508 -0.6941 2.2283 C 0 0 0 0 0 0 -2.3718 -0.3079 0.9052 C 0 0 0 0 0 0 -1.7817 0.4675 -0.0232 C 0 0 0 0 0 0 -0.3635 1.0457 0.1419 C 0 0 2 0 0 0 0.4410 0.7877 -1.1640 C 0 0 0 0 0 0 -0.2847 1.2073 -2.4554 C 0 0 0 0 0 0 -1.6642 0.5480 -2.5709 C 0 0 2 0 0 0 -2.1829 0.9442 -3.4452 H 0 0 0 0 0 0 -2.5109 0.8149 -1.3172 C 0 0 0 0 0 0 -1.4978 -0.8422 -2.7674 O 0 0 0 0 0 0 -0.4866 2.5717 0.3817 C 0 0 0 0 0 0 1.2342 1.7141 4.6657 C 0 0 0 0 0 0 3.5310 -1.6145 6.9015 N 0 0 0 0 0 0 2.7457 -1.1412 7.9956 O 0 0 0 0 0 0 3.5908 -0.7526 9.0784 C 0 0 0 0 0 0 2.8100 -0.2315 10.2937 C 0 0 0 0 0 0 1.7892 0.4634 10.0944 O 0 0 0 0 0 0 4.4393 0.8152 5.0886 H 0 0 0 0 0 0 5.3949 -0.4878 5.7653 H 0 0 0 0 0 0 4.6749 -0.6954 4.1766 H 0 0 0 0 0 0 0.8554 -2.1848 6.1776 H 0 0 0 0 0 0 0.5317 -0.6397 6.9606 H 0 0 0 0 0 0 -1.0299 -0.0051 5.3684 H 0 0 0 0 0 0 -1.0926 -1.7085 4.9229 H 0 0 0 0 0 0 3.3588 0.9132 3.1181 H 0 0 0 0 0 0 2.7846 -0.6713 2.6468 H 0 0 0 0 0 0 2.4312 0.9311 0.8463 H 0 0 0 0 0 0 1.6396 2.0457 1.9121 H 0 0 0 0 0 0 -1.4816 -1.7494 2.1704 H 0 0 0 0 0 0 -2.5029 -0.6027 3.0125 H 0 0 0 0 0 0 -3.3599 -0.7041 0.7249 H 0 0 0 0 0 0 1.4040 1.2953 -1.1272 H 0 0 0 0 0 0 0.6706 -0.2761 -1.2425 H 0 0 0 0 0 0 0.3249 0.9490 -3.3220 H 0 0 0 0 0 0 -0.3943 2.2915 -2.4796 H 0 0 0 0 0 0 -3.4578 0.2779 -1.3781 H 0 0 0 0 0 0 -2.7772 1.8710 -1.2818 H 0 0 0 0 0 0 -2.3323 -1.2708 -2.6570 H 0 0 0 0 0 0 0.4818 3.0693 0.3611 H 0 0 0 0 0 0 -1.0912 3.0650 -0.3769 H 0 0 0 0 0 0 -0.9502 2.7900 1.3433 H 0 0 0 0 0 0 0.5923 1.7029 5.5472 H 0 0 0 0 0 0 2.1554 2.2149 4.9635 H 0 0 0 0 0 0 0.7460 2.3456 3.9269 H 0 0 0 0 0 0 4.4906 -1.6256 7.2096 H 0 0 0 0 0 0 4.1974 -1.5981 9.4038 H 0 0 0 0 0 0 4.2638 0.0445 8.7634 H 0 0 0 0 0 0 3.2923 -0.5026 11.4163 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 M CHG 1 62 -1 M END > ZINC02564682 > 6_S_8_13_5_7 > 8_S_3_6_9_26 > 11_S_18_13_10_12 > 13_R_6_11_15_14 > 18_R_17_11_19_25 > 21_R_24_23_20_22 > 63.9476 > 6.7909e-05 > 1 > 6_S_8_13_5_7 > 8_S_3_6_9_26 > 11_S_18_13_10_12 > 13_R_6_11_15_14 > 18_R_17_11_19_25 > 21_R_24_23_20_22 > 6_S_8_13_5_7 > 8_S_3_6_9_26 > 11_S_18_13_10_12 > 13_R_6_11_15_14 > 18_R_17_11_19_25 > 21_R_24_23_20_22 > ZINC02564682-149 $$$$ ZINC02564738 3D Structure written by MMmdl. 55 55 0 0 1 0 999 V2000 -9.0259 -0.8381 4.1247 C 0 0 0 0 0 0 -9.3878 -1.4351 2.7573 C 0 0 0 0 0 0 -9.3529 -0.4098 1.5974 C 0 0 2 0 0 0 -8.3935 0.1088 1.6498 H 0 0 0 0 0 0 -10.4372 0.6723 1.7639 C 0 0 0 0 0 0 -9.4210 -1.0752 0.1923 C 0 0 1 0 0 0 -9.4693 -0.2745 -0.5478 H 0 0 0 0 0 0 -8.1977 -1.9294 -0.1756 C 0 0 0 0 0 0 -8.2372 -3.1500 -0.3496 O 0 0 0 0 0 0 -7.1012 -1.1723 -0.2527 O 0 0 0 0 0 0 -5.8526 -1.7819 -0.5352 C 0 0 0 0 0 0 -4.6977 -0.8110 -0.3921 C 0 0 0 0 0 0 -4.6347 0.0639 0.7132 C 0 0 0 0 0 0 -3.5417 0.9398 0.8619 C 0 0 0 0 0 0 -2.5009 0.9445 -0.0903 C 0 0 0 0 0 0 -2.5627 0.0656 -1.1918 C 0 0 0 0 0 0 -3.6545 -0.8113 -1.3409 C 0 0 0 0 0 0 -1.3240 1.9012 0.0619 C 0 0 0 0 0 0 -0.1220 1.1670 0.6595 C 0 0 0 0 0 0 0.0410 1.2530 1.8968 O 0 0 0 0 0 0 -10.6283 -1.8783 0.0418 N 0 0 0 0 0 0 -11.8005 -1.4703 -0.5467 C 0 0 0 0 0 0 -12.0393 -0.3456 -0.9810 O 0 0 0 0 0 0 -12.6457 -2.5251 -0.5657 O 0 0 0 0 0 0 -13.9740 -2.4887 -1.1037 C 0 0 0 0 0 0 -13.9672 -2.1899 -2.6181 C 0 0 0 0 0 0 -14.5016 -3.9170 -0.8837 C 0 0 0 0 0 0 -14.8744 -1.5022 -0.3299 C 0 0 0 0 0 0 -8.9909 -1.6161 4.8877 H 0 0 0 0 0 0 -8.0467 -0.3587 4.0992 H 0 0 0 0 0 0 -9.7559 -0.0972 4.4495 H 0 0 0 0 0 0 -10.3717 -1.9023 2.8138 H 0 0 0 0 0 0 -8.6849 -2.2439 2.5551 H 0 0 0 0 0 0 -10.4465 1.3505 0.9099 H 0 0 0 0 0 0 -11.4325 0.2363 1.8479 H 0 0 0 0 0 0 -10.2655 1.2799 2.6517 H 0 0 0 0 0 0 -5.8683 -2.1872 -1.5478 H 0 0 0 0 0 0 -5.6823 -2.6168 0.1465 H 0 0 0 0 0 0 -5.4187 0.0595 1.4553 H 0 0 0 0 0 0 -3.4864 1.5985 1.7165 H 0 0 0 0 0 0 -1.7502 0.0541 -1.9052 H 0 0 0 0 0 0 -3.6770 -1.4897 -2.1801 H 0 0 0 0 0 0 -1.5887 2.7402 0.7043 H 0 0 0 0 0 0 -1.0451 2.3112 -0.9081 H 0 0 0 0 0 0 -10.5596 -2.8597 0.2627 H 0 0 0 0 0 0 -13.3090 -2.8747 -3.1537 H 0 0 0 0 0 0 -14.9656 -2.2903 -3.0441 H 0 0 0 0 0 0 -13.6306 -1.1758 -2.8342 H 0 0 0 0 0 0 -14.5059 -4.1792 0.1750 H 0 0 0 0 0 0 -15.5207 -4.0284 -1.2549 H 0 0 0 0 0 0 -13.8814 -4.6518 -1.3987 H 0 0 0 0 0 0 -14.5658 -0.4666 -0.4742 H 0 0 0 0 0 0 -15.9110 -1.5733 -0.6596 H 0 0 0 0 0 0 -14.8535 -1.7041 0.7414 H 0 0 0 0 0 0 0.6344 0.5687 -0.1380 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02564738 > 3_S_6_2_5_4 > 6_S_21_8_3_7 > -8.67662 > 5.28436e-05 > 1 > 3_S_6_2_5_4 > 6_S_21_8_3_7 > 3_S_6_2_5_4 > 6_S_21_8_3_7 > ZINC02564738-150 $$$$ ZINC02567742 3D Structure written by MMmdl. 54 54 0 0 1 0 999 V2000 -3.7176 -0.6046 -3.9339 C 0 0 0 0 0 0 -4.2940 -0.7459 -2.5089 C 0 0 0 0 0 0 -4.6050 -2.2295 -2.2463 C 0 0 0 0 0 0 -5.5905 0.0727 -2.3308 C 0 0 0 0 0 0 -3.3215 -0.4183 -1.5108 O 0 0 0 0 0 0 -2.7464 0.7994 -1.3696 C 0 0 0 0 0 0 -2.9959 1.7915 -2.0559 O 0 0 0 0 0 0 -1.8508 0.7277 -0.3347 N 0 0 0 0 0 0 -0.8470 1.7006 0.0646 C 0 0 2 0 0 0 -0.6104 2.3151 -0.8057 H 0 0 0 0 0 0 0.4192 0.8647 0.3332 C 0 0 0 0 0 0 0.2499 -0.3324 0.6707 O 0 0 0 0 0 0 -1.3414 2.6420 1.2223 C 0 0 0 0 0 0 -2.5238 3.5056 0.7194 C 0 0 0 0 0 0 -1.8056 1.8208 2.4488 C 0 0 0 0 0 0 -0.1643 3.5689 1.6392 C 0 0 0 0 0 0 -0.5774 4.8510 2.8685 S 0 0 0 0 0 0 1.0893 5.5115 3.1265 C 0 0 0 0 0 0 1.0341 6.6710 4.1032 C 0 0 0 0 0 0 0.6750 7.9573 3.6542 C 0 0 0 0 0 0 0.6201 9.0371 4.5572 C 0 0 0 0 0 0 0.9229 8.8420 5.9284 C 0 0 0 0 0 0 1.2758 7.5503 6.3678 C 0 0 0 0 0 0 1.3295 6.4698 5.4660 C 0 0 0 0 0 0 0.8950 9.8397 6.8789 O 0 0 0 0 0 0 0.5053 11.1412 6.4675 C 0 0 0 0 0 0 -2.7862 -1.1623 -4.0378 H 0 0 0 0 0 0 -4.4153 -0.9799 -4.6822 H 0 0 0 0 0 0 -3.5047 0.4342 -4.1870 H 0 0 0 0 0 0 -4.9951 -2.3783 -1.2387 H 0 0 0 0 0 0 -5.3435 -2.6155 -2.9489 H 0 0 0 0 0 0 -3.7069 -2.8417 -2.3392 H 0 0 0 0 0 0 -5.4349 1.1323 -2.5346 H 0 0 0 0 0 0 -6.3711 -0.2718 -3.0088 H 0 0 0 0 0 0 -5.9722 -0.0116 -1.3130 H 0 0 0 0 0 0 -1.6079 -0.1943 0.0162 H 0 0 0 0 0 0 -3.3803 2.8919 0.4455 H 0 0 0 0 0 0 -2.8793 4.2027 1.4766 H 0 0 0 0 0 0 -2.2408 4.0849 -0.1596 H 0 0 0 0 0 0 -0.9946 1.2061 2.8414 H 0 0 0 0 0 0 -2.1527 2.4619 3.2582 H 0 0 0 0 0 0 -2.6248 1.1492 2.1941 H 0 0 0 0 0 0 0.6453 2.9753 2.0655 H 0 0 0 0 0 0 0.2516 4.0585 0.7578 H 0 0 0 0 0 0 1.7409 4.7222 3.5036 H 0 0 0 0 0 0 1.5031 5.8438 2.1738 H 0 0 0 0 0 0 0.4326 8.1127 2.6128 H 0 0 0 0 0 0 0.3387 10.0037 4.1704 H 0 0 0 0 0 0 1.5030 7.3863 7.4105 H 0 0 0 0 0 0 1.5924 5.4844 5.8227 H 0 0 0 0 0 0 1.1939 11.5469 5.7252 H 0 0 0 0 0 0 -0.5075 11.1442 6.0623 H 0 0 0 0 0 0 0.5178 11.8092 7.3285 H 0 0 0 0 0 0 1.5235 1.4276 0.1792 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 2 0 0 0 11 54 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02567742 > 9_S_8_11_13_10 > -38.0878 > 8.81648e-05 > 1 > 9_S_8_11_13_10 > 9_S_8_11_13_10 > ZINC02567742-151 $$$$ ZINC02577481 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 4.3282 2.2516 4.0309 C 0 0 0 0 0 0 4.3343 2.6085 2.5293 C 0 0 0 0 0 0 5.6777 2.1688 1.9222 C 0 0 0 0 0 0 4.1584 4.1245 2.2987 C 0 0 0 0 0 0 3.3661 1.8469 1.8007 O 0 0 0 0 0 0 2.0185 1.9112 2.0027 C 0 0 0 0 0 0 1.4753 2.6346 2.8374 O 0 0 0 0 0 0 1.3703 1.0399 1.1294 N 0 0 0 0 0 0 2.0289 0.1908 0.1388 C 0 0 0 0 0 0 0.8885 -0.4223 -0.6753 C 0 0 0 0 0 0 -0.3117 -0.4101 0.2755 C 0 0 1 0 0 0 -0.2197 -1.2640 0.9493 H 0 0 0 0 0 0 -0.0772 0.8591 1.1094 C 0 0 0 0 0 0 -1.6951 -0.4892 -0.4142 C 0 0 2 0 0 0 -1.8202 0.3580 -1.0902 H 0 0 0 0 0 0 -2.8911 -0.4872 0.5486 C 0 0 0 0 0 0 -3.3563 -1.6088 0.8703 O 0 0 0 0 0 0 -1.8317 -1.7233 -1.1655 N 0 0 0 0 0 0 -1.6024 -1.9425 -2.4979 C 0 0 0 0 0 0 -1.0518 -1.1782 -3.2923 O 0 0 0 0 0 0 -2.0806 -3.1472 -2.8143 O 0 0 0 0 0 0 -2.0171 -3.5790 -4.1613 C 0 0 0 0 0 0 -2.6371 -4.9505 -4.3652 C 0 0 0 0 0 0 -2.1413 -5.7996 -5.3766 C 0 0 0 0 0 0 -2.7214 -7.0663 -5.5877 C 0 0 0 0 0 0 -3.8042 -7.4869 -4.7910 C 0 0 0 0 0 0 -4.3079 -6.6393 -3.7853 C 0 0 0 0 0 0 -3.7282 -5.3728 -3.5751 C 0 0 0 0 0 0 4.4245 1.1760 4.1819 H 0 0 0 0 0 0 5.1526 2.7351 4.5548 H 0 0 0 0 0 0 3.4090 2.5694 4.5235 H 0 0 0 0 0 0 5.7174 2.3836 0.8536 H 0 0 0 0 0 0 6.5168 2.6809 2.3937 H 0 0 0 0 0 0 5.8341 1.0963 2.0442 H 0 0 0 0 0 0 3.2340 4.5008 2.7373 H 0 0 0 0 0 0 4.9756 4.6893 2.7475 H 0 0 0 0 0 0 4.1358 4.3625 1.2349 H 0 0 0 0 0 0 2.5953 -0.5848 0.6557 H 0 0 0 0 0 0 2.7127 0.7544 -0.4970 H 0 0 0 0 0 0 1.1207 -1.4218 -1.0430 H 0 0 0 0 0 0 0.6743 0.2067 -1.5406 H 0 0 0 0 0 0 -0.5424 1.7283 0.6418 H 0 0 0 0 0 0 -0.4970 0.7612 2.1123 H 0 0 0 0 0 0 -2.4367 -2.3712 -0.6670 H 0 0 0 0 0 0 -2.5381 -2.8634 -4.7991 H 0 0 0 0 0 0 -0.9750 -3.6031 -4.4830 H 0 0 0 0 0 0 -1.3122 -5.4793 -5.9905 H 0 0 0 0 0 0 -2.3353 -7.7147 -6.3604 H 0 0 0 0 0 0 -4.2492 -8.4582 -4.9501 H 0 0 0 0 0 0 -5.1383 -6.9565 -3.1712 H 0 0 0 0 0 0 -4.1191 -4.7255 -2.8014 H 0 0 0 0 0 0 -3.3378 0.6188 0.9142 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC02577481 > 11_S_14_13_10_12 > 14_R_18_16_11_15 > -25.5299 > 9.85991e-05 > 1 > 11_S_14_13_10_12 > 14_R_18_16_11_15 > 11_S_14_13_10_12 > 14_R_18_16_11_15 > ZINC02577481-152 $$$$ ZINC02577483 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 0.3195 3.0860 4.9280 C 0 0 0 0 0 0 -0.9048 2.1567 4.7779 C 0 0 0 0 0 0 -2.1783 2.9694 5.0675 C 0 0 0 0 0 0 -0.8433 0.9603 5.7504 C 0 0 0 0 0 0 -1.0754 1.7289 3.4243 O 0 0 0 0 0 0 -0.1226 1.0700 2.7051 C 0 0 0 0 0 0 0.8637 0.5202 3.2013 O 0 0 0 0 0 0 -0.4461 1.1051 1.3461 N 0 0 0 0 0 0 -1.7178 1.5733 0.8019 C 0 0 0 0 0 0 -1.8046 0.9189 -0.5740 C 0 0 0 0 0 0 -0.3495 0.8112 -1.0144 C 0 0 0 0 0 0 0.4741 0.6795 0.2856 C 0 0 1 0 0 0 0.7053 -0.3719 0.4610 H 0 0 0 0 0 0 1.8035 1.4978 0.2464 C 0 0 2 0 0 0 2.3935 1.2385 1.1266 H 0 0 0 0 0 0 1.7134 3.0372 0.2544 C 0 0 0 0 0 0 1.9611 3.6182 -0.8320 O 0 0 0 0 0 0 2.5970 1.1496 -0.9159 N 0 0 0 0 0 0 3.3992 0.0580 -1.1095 C 0 0 0 0 0 0 3.4914 -0.9326 -0.3835 O 0 0 0 0 0 0 4.0844 0.2341 -2.2410 O 0 0 0 0 0 0 5.0272 -0.7475 -2.6315 C 0 0 0 0 0 0 5.7417 -0.3928 -3.9243 C 0 0 0 0 0 0 6.2101 -1.4210 -4.7688 C 0 0 0 0 0 0 6.8912 -1.1057 -5.9613 C 0 0 0 0 0 0 7.1116 0.2406 -6.3118 C 0 0 0 0 0 0 6.6529 1.2708 -5.4680 C 0 0 0 0 0 0 5.9728 0.9550 -4.2755 C 0 0 0 0 0 0 0.2907 3.8949 4.1953 H 0 0 0 0 0 0 0.3648 3.5342 5.9199 H 0 0 0 0 0 0 1.2588 2.5548 4.7712 H 0 0 0 0 0 0 -3.0738 2.3591 4.9480 H 0 0 0 0 0 0 -2.1774 3.3663 6.0826 H 0 0 0 0 0 0 -2.2652 3.8142 4.3826 H 0 0 0 0 0 0 0.0610 0.3683 5.6103 H 0 0 0 0 0 0 -0.8457 1.2966 6.7870 H 0 0 0 0 0 0 -1.6961 0.2956 5.6126 H 0 0 0 0 0 0 -2.5729 1.3077 1.4241 H 0 0 0 0 0 0 -1.6714 2.6608 0.7195 H 0 0 0 0 0 0 -2.2346 -0.0787 -0.4816 H 0 0 0 0 0 0 -2.4149 1.4896 -1.2742 H 0 0 0 0 0 0 -0.0766 1.7266 -1.5425 H 0 0 0 0 0 0 -0.1743 -0.0177 -1.6997 H 0 0 0 0 0 0 2.6934 1.9512 -1.5337 H 0 0 0 0 0 0 5.7724 -0.8712 -1.8444 H 0 0 0 0 0 0 4.5201 -1.7058 -2.7527 H 0 0 0 0 0 0 6.0441 -2.4546 -4.5019 H 0 0 0 0 0 0 7.2438 -1.8968 -6.6067 H 0 0 0 0 0 0 7.6319 0.4845 -7.2265 H 0 0 0 0 0 0 6.8190 2.3052 -5.7318 H 0 0 0 0 0 0 5.6227 1.7503 -3.6312 H 0 0 0 0 0 0 1.4334 3.6073 1.3303 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC02577483 > 12_S_8_14_11_13 > 14_R_18_16_12_15 > -26.4522 > 8.30876e-05 > 1 > 12_S_8_14_11_13 > 14_R_18_16_12_15 > 12_S_8_14_11_13 > 14_R_18_16_12_15 > ZINC02577483-153 $$$$ ZINC02577485 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 2.6774 11.0965 -1.0362 C 0 0 0 0 0 0 1.9299 10.5549 0.2009 C 0 0 0 0 0 0 0.4160 10.6691 -0.0474 C 0 0 0 0 0 0 2.2862 11.3443 1.4782 C 0 0 0 0 0 0 2.1421 9.1503 0.3721 O 0 0 0 0 0 0 3.3544 8.5736 0.5857 C 0 0 0 0 0 0 4.4139 9.1823 0.7382 O 0 0 0 0 0 0 3.2014 7.1987 0.6240 N 0 0 0 0 0 0 4.2151 6.1816 0.3906 C 0 0 0 0 0 0 3.0445 5.1864 0.3672 C 0 0 0 0 0 0 2.1194 6.3808 0.0930 C 0 0 0 0 0 0 3.0518 3.9557 -0.5640 C 0 0 2 0 0 0 3.8743 3.3013 -0.2729 H 0 0 0 0 0 0 3.2231 4.2451 -2.0595 C 0 0 0 0 0 0 2.1777 4.2414 -2.7550 O 0 0 0 0 0 0 1.8114 3.2147 -0.4437 N 0 0 0 0 0 0 1.4613 2.2829 0.4961 C 0 0 0 0 0 0 2.0897 1.9882 1.5138 O 0 0 0 0 0 0 0.3038 1.7289 0.1314 O 0 0 0 0 0 0 -0.2425 0.6936 0.9283 C 0 0 0 0 0 0 -1.5471 0.1510 0.3705 C 0 0 0 0 0 0 -2.5177 -0.3751 1.2485 C 0 0 0 0 0 0 -3.7238 -0.8991 0.7422 C 0 0 0 0 0 0 -3.9619 -0.9039 -0.6461 C 0 0 0 0 0 0 -2.9925 -0.3870 -1.5274 C 0 0 0 0 0 0 -1.7866 0.1359 -1.0208 C 0 0 0 0 0 0 2.4412 10.5113 -1.9258 H 0 0 0 0 0 0 2.4078 12.1327 -1.2396 H 0 0 0 0 0 0 3.7594 11.0673 -0.9058 H 0 0 0 0 0 0 -0.1537 10.2756 0.7952 H 0 0 0 0 0 0 0.1113 11.7046 -0.1997 H 0 0 0 0 0 0 0.1190 10.1035 -0.9317 H 0 0 0 0 0 0 3.3560 11.3225 1.6863 H 0 0 0 0 0 0 2.0006 12.3921 1.3861 H 0 0 0 0 0 0 1.7742 10.9356 2.3497 H 0 0 0 0 0 0 4.9133 6.0268 1.2128 H 0 0 0 0 0 0 4.7316 6.2891 -0.5655 H 0 0 0 0 0 0 2.8788 4.8586 1.3957 H 0 0 0 0 0 0 1.9154 6.5533 -0.9658 H 0 0 0 0 0 0 1.2059 6.3747 0.6869 H 0 0 0 0 0 0 1.2619 3.2895 -1.2958 H 0 0 0 0 0 0 0.4728 -0.1268 1.0016 H 0 0 0 0 0 0 -0.4122 1.0683 1.9388 H 0 0 0 0 0 0 -2.3376 -0.3745 2.3136 H 0 0 0 0 0 0 -4.4658 -1.2966 1.4190 H 0 0 0 0 0 0 -4.8866 -1.3034 -1.0361 H 0 0 0 0 0 0 -3.1700 -0.3881 -2.5931 H 0 0 0 0 0 0 -1.0457 0.5316 -1.7024 H 0 0 0 0 0 0 4.3808 4.4384 -2.4818 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M CHG 1 49 -1 M END > ZINC02577485 > 12_R_16_14_10_13 > -39.8831 > 9.03818e-05 > 1 > 12_R_16_14_10_13 > 12_R_16_14_10_13 > ZINC02577485-154 $$$$ ZINC02585312 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -9.2353 4.2125 1.6377 C 0 0 0 0 0 0 -8.4018 3.3066 0.7193 C 0 0 0 0 0 0 -9.1010 1.9649 0.4547 C 0 0 0 0 0 0 -6.9961 3.1046 1.2660 C 0 0 0 0 0 0 -6.7891 2.4596 2.5045 C 0 0 0 0 0 0 -5.4846 2.2847 3.0064 C 0 0 0 0 0 0 -4.3666 2.7471 2.2831 C 0 0 0 0 0 0 -4.5776 3.3924 1.0456 C 0 0 0 0 0 0 -5.8799 3.5698 0.5394 C 0 0 0 0 0 0 -3.0200 2.5523 2.8521 C 0 0 0 0 0 0 -1.9122 3.3213 2.7384 C 0 0 0 0 0 0 -0.5025 2.9355 3.2804 C 0 0 0 0 0 0 -0.4176 1.8822 3.9428 O 0 0 0 0 0 0 -1.8144 4.5649 2.1212 N 0 0 0 0 0 0 -2.4710 5.6792 2.4684 C 0 0 0 0 0 0 -3.5658 5.7227 3.0308 O 0 0 0 0 0 0 -1.7865 6.9506 2.0579 C 0 0 0 0 0 0 -0.3821 7.0657 2.1228 C 0 0 0 0 0 0 0.2709 8.2644 1.7484 C 0 0 0 0 0 0 -0.5172 9.3723 1.3346 C 0 0 0 0 0 0 -1.9266 9.2703 1.2710 C 0 0 0 0 0 0 -2.5520 8.0562 1.6424 C 0 0 0 0 0 0 -2.6221 10.3882 0.8540 O 0 0 0 0 0 0 -4.0386 10.3159 0.8001 C 0 0 0 0 0 0 0.0427 10.5736 0.9597 O 0 0 0 0 0 0 0.9456 11.1539 1.8892 C 0 0 0 0 0 0 1.6462 8.3967 1.7571 O 0 0 0 0 0 0 2.4323 7.2679 2.1200 C 0 0 0 0 0 0 -9.3768 3.7664 2.6222 H 0 0 0 0 0 0 -8.7426 5.1750 1.7806 H 0 0 0 0 0 0 -10.2209 4.4047 1.2143 H 0 0 0 0 0 0 -8.3115 3.8175 -0.2404 H 0 0 0 0 0 0 -9.2362 1.3937 1.3733 H 0 0 0 0 0 0 -10.0841 2.1142 0.0084 H 0 0 0 0 0 0 -8.5153 1.3526 -0.2317 H 0 0 0 0 0 0 -7.6281 2.1017 3.0811 H 0 0 0 0 0 0 -5.3366 1.8004 3.9603 H 0 0 0 0 0 0 -3.7316 3.7493 0.4786 H 0 0 0 0 0 0 -6.0100 4.0698 -0.4081 H 0 0 0 0 0 0 -2.8916 1.6305 3.4029 H 0 0 0 0 0 0 -0.8369 4.7218 1.8921 H 0 0 0 0 0 0 0.1832 6.2143 2.4733 H 0 0 0 0 0 0 -3.6251 7.9398 1.6204 H 0 0 0 0 0 0 -4.3723 9.5506 0.0981 H 0 0 0 0 0 0 -4.4653 10.1164 1.7840 H 0 0 0 0 0 0 -4.4340 11.2719 0.4575 H 0 0 0 0 0 0 0.8823 12.2394 1.8195 H 0 0 0 0 0 0 0.7205 10.8749 2.9201 H 0 0 0 0 0 0 1.9735 10.8713 1.6624 H 0 0 0 0 0 0 2.2400 6.9598 3.1488 H 0 0 0 0 0 0 2.2552 6.4228 1.4526 H 0 0 0 0 0 0 3.4883 7.5264 2.0476 H 0 0 0 0 0 0 0.4204 3.7233 2.9523 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 53 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC02585312 > -12.8554 > 0.000106582 > 1 > ZINC02585312-155 $$$$ ZINC02594707 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.9597 7.6587 -6.4163 C 0 0 0 0 0 0 -1.4302 7.5225 -4.9632 C 0 0 0 0 0 0 -0.6778 6.4295 -4.1963 C 0 0 0 0 0 0 -1.1854 6.3847 -2.8713 O 0 0 0 0 0 0 -0.6389 5.4741 -1.9932 C 0 0 0 0 0 0 -1.1482 5.4697 -0.6806 C 0 0 0 0 0 0 -0.6506 4.5732 0.2840 C 0 0 0 0 0 0 0.3723 3.6597 -0.0465 C 0 0 0 0 0 0 0.8834 3.6573 -1.3635 C 0 0 0 0 0 0 0.3862 4.5556 -2.3278 C 0 0 0 0 0 0 0.8651 2.6853 1.0222 C 0 0 1 0 0 0 0.7674 3.2069 1.9758 H 0 0 0 0 0 0 -0.0060 1.4409 1.1184 C 0 0 0 0 0 0 -1.0432 1.2495 2.1277 C 0 0 0 0 0 0 -1.3411 1.9652 3.0807 O 0 0 0 0 0 0 -1.6485 0.0963 1.8060 N 0 0 0 0 0 0 -2.4157 -0.3668 2.2660 H 0 0 0 0 0 0 -1.0635 -0.4536 0.6832 N 0 0 0 0 0 0 -0.0673 0.3901 0.2836 C 0 0 0 0 0 0 0.6681 0.1055 -0.8642 N 0 0 0 0 0 0 1.9268 0.2478 -0.8458 C 0 0 0 0 0 0 2.7939 0.6409 0.3423 C 0 0 0 0 0 0 2.6682 2.3764 0.8808 S 0 0 0 0 0 0 2.6270 0.0280 -1.9992 O 0 0 0 0 0 0 -1.8657 -1.4166 -0.0711 C 0 0 0 0 0 0 -1.9373 -2.7708 0.6608 C 0 0 0 0 0 0 -0.5644 -3.4344 0.8450 C 0 0 0 0 0 0 -3.2662 -0.8728 -0.4333 C 0 0 0 0 0 0 -3.2243 0.3849 -1.3150 C 0 0 0 0 0 0 -1.5138 8.4435 -6.9319 H 0 0 0 0 0 0 0.0995 7.9131 -6.4653 H 0 0 0 0 0 0 -1.1082 6.7299 -6.9677 H 0 0 0 0 0 0 -2.4987 7.3045 -4.9457 H 0 0 0 0 0 0 -1.3030 8.4758 -4.4489 H 0 0 0 0 0 0 0.3902 6.6538 -4.1844 H 0 0 0 0 0 0 -0.8215 5.4662 -4.6885 H 0 0 0 0 0 0 -1.9315 6.1632 -0.4125 H 0 0 0 0 0 0 -1.0641 4.5862 1.2827 H 0 0 0 0 0 0 1.6623 2.9680 -1.6498 H 0 0 0 0 0 0 0.8100 4.5174 -3.3190 H 0 0 0 0 0 0 2.5442 -0.0021 1.1867 H 0 0 0 0 0 0 3.8402 0.4364 0.1137 H 0 0 0 0 0 0 1.9512 -0.1712 -2.6279 H 0 0 0 0 0 0 -1.3447 -1.5940 -1.0134 H 0 0 0 0 0 0 -2.4187 -2.6508 1.6316 H 0 0 0 0 0 0 -2.5722 -3.4510 0.0918 H 0 0 0 0 0 0 -0.0681 -3.5849 -0.1141 H 0 0 0 0 0 0 0.0922 -2.8242 1.4661 H 0 0 0 0 0 0 -0.6627 -4.4077 1.3260 H 0 0 0 0 0 0 -3.8141 -1.6454 -0.9737 H 0 0 0 0 0 0 -3.8491 -0.6716 0.4656 H 0 0 0 0 0 0 -2.7557 1.2223 -0.7966 H 0 0 0 0 0 0 -2.6584 0.2067 -2.2298 H 0 0 0 0 0 0 -4.2292 0.6969 -1.5996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 13 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC02594707 > 11_S_23_13_8_12 > 20.0355 > 0.000112274 > 1 > 11_S_23_13_8_12 > 11_S_23_13_8_12 > ZINC02594707-156 $$$$ ZINC02594708 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.2265 -0.5374 -2.3321 C 0 0 0 0 0 0 0.2093 0.6299 -1.3378 C 0 0 0 0 0 0 0.4425 0.1801 0.1087 C 0 0 0 0 0 0 0.4084 1.3280 0.9433 O 0 0 0 0 0 0 0.5838 1.1548 2.2991 C 0 0 0 0 0 0 0.8211 -0.0949 2.9222 C 0 0 0 0 0 0 0.9915 -0.1765 4.3180 C 0 0 0 0 0 0 0.9243 0.9843 5.1203 C 0 0 0 0 0 0 0.6908 2.2283 4.4976 C 0 0 0 0 0 0 0.5222 2.3095 3.1024 C 0 0 0 0 0 0 1.1291 0.9436 6.6338 C 0 0 2 0 0 0 0.5201 1.7510 7.0438 H 0 0 0 0 0 0 2.5675 1.2412 7.0327 C 0 0 0 0 0 0 3.0286 2.5439 7.5036 C 0 0 0 0 0 0 2.3792 3.5609 7.7339 O 0 0 0 0 0 0 4.3582 2.4265 7.6387 N 0 0 0 0 0 0 5.0280 3.1159 7.9398 H 0 0 0 0 0 0 4.7622 1.1505 7.3014 N 0 0 0 0 0 0 3.6493 0.4510 6.9321 C 0 0 0 0 0 0 3.7675 -0.8651 6.4929 N 0 0 0 0 0 0 2.9473 -1.7350 6.9117 C 0 0 0 0 0 0 1.8373 -1.5397 7.9353 C 0 0 0 0 0 0 0.4014 -0.5676 7.3777 S 0 0 0 0 0 0 3.0358 -3.0078 6.4205 O 0 0 0 0 0 0 6.1677 0.9820 6.9329 C 0 0 0 0 0 0 6.6201 1.9726 5.8365 C 0 0 0 0 0 0 5.8442 1.8223 4.5188 C 0 0 0 0 0 0 7.0760 1.0339 8.1767 C 0 0 0 0 0 0 6.7804 -0.0810 9.1909 C 0 0 0 0 0 0 -0.5522 -1.2645 -2.0998 H 0 0 0 0 0 0 0.0576 -0.1835 -3.3494 H 0 0 0 0 0 0 1.1859 -1.0555 -2.3155 H 0 0 0 0 0 0 -0.7474 1.1494 -1.4035 H 0 0 0 0 0 0 0.9731 1.3567 -1.6168 H 0 0 0 0 0 0 -0.3338 -0.5268 0.4064 H 0 0 0 0 0 0 1.4104 -0.3173 0.1902 H 0 0 0 0 0 0 0.8783 -1.0091 2.3526 H 0 0 0 0 0 0 1.1736 -1.1425 4.7626 H 0 0 0 0 0 0 0.6457 3.1313 5.0902 H 0 0 0 0 0 0 0.3440 3.2692 2.6400 H 0 0 0 0 0 0 1.4739 -2.5120 8.2692 H 0 0 0 0 0 0 2.2567 -1.0606 8.8204 H 0 0 0 0 0 0 3.7376 -2.9485 5.7914 H 0 0 0 0 0 0 6.2669 -0.0196 6.5110 H 0 0 0 0 0 0 6.5484 3.0016 6.1892 H 0 0 0 0 0 0 7.6770 1.8055 5.6264 H 0 0 0 0 0 0 6.2369 2.4933 3.7548 H 0 0 0 0 0 0 5.9116 0.8038 4.1354 H 0 0 0 0 0 0 4.7866 2.0556 4.6476 H 0 0 0 0 0 0 8.1165 0.9436 7.8629 H 0 0 0 0 0 0 6.9921 2.0048 8.6656 H 0 0 0 0 0 0 7.4714 -0.0359 10.0328 H 0 0 0 0 0 0 5.7687 0.0017 9.5895 H 0 0 0 0 0 0 6.8768 -1.0657 8.7326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 13 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC02594708 > 11_R_23_13_8_12 > 20.0355 > 6.54703e-05 > 1 > 11_R_23_13_8_12 > 11_R_23_13_8_12 > ZINC02594708-157 $$$$ ZINC02594750 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.6744 0.4164 1.9720 C 0 0 0 0 0 0 1.1478 0.5821 0.5398 C 0 0 0 0 0 0 0.7793 2.0250 0.2112 C 0 0 0 0 0 0 -0.5779 2.4059 0.2789 C 0 0 0 0 0 0 -0.9671 3.7228 -0.0249 C 0 0 0 0 0 0 0.0021 4.6706 -0.3966 C 0 0 0 0 0 0 1.3591 4.3042 -0.4630 C 0 0 0 0 0 0 1.7618 2.9799 -0.1622 C 0 0 0 0 0 0 3.1168 2.5514 -0.1858 N 0 0 0 0 0 0 4.2411 3.1699 -0.5892 C 0 0 0 0 0 0 4.2833 4.2919 -1.0887 O 0 0 0 0 0 0 5.5255 2.3530 -0.4270 C 0 0 1 0 0 0 5.5355 1.6288 -1.2431 H 0 0 0 0 0 0 6.8004 3.2001 -0.5257 C 0 0 0 0 0 0 8.0337 2.3234 -0.4447 C 0 0 0 0 0 0 8.2064 1.2629 0.2225 N 0 0 0 0 0 0 7.1974 0.6866 1.0791 C 0 0 0 0 0 0 7.4823 -0.3111 1.8174 N 0 0 0 0 0 0 6.5284 -0.9349 2.6318 C 0 0 0 0 0 0 6.6440 -0.7970 4.0306 C 0 0 0 0 0 0 5.7286 -1.4105 4.9062 C 0 0 0 0 0 0 4.6828 -2.1895 4.3580 C 0 0 0 0 0 0 4.5679 -2.3499 2.9644 C 0 0 0 0 0 0 5.4898 -1.7317 2.0845 C 0 0 0 0 0 0 5.4220 -1.8445 0.7100 O 0 0 0 0 0 0 4.4693 -2.7358 0.1510 C 0 0 0 0 0 0 5.9186 -1.2047 6.2551 O 0 0 0 0 0 0 5.0281 -1.8361 7.1631 C 0 0 0 0 0 0 5.5315 1.4065 1.1162 S 0 0 0 0 0 0 9.0711 2.7734 -1.2107 O 0 0 0 0 0 0 0.9237 0.7243 2.7006 H 0 0 0 0 0 0 1.9285 -0.6238 2.1770 H 0 0 0 0 0 0 2.5679 1.0148 2.1490 H 0 0 0 0 0 0 0.2686 -0.0495 0.4059 H 0 0 0 0 0 0 1.8786 0.2124 -0.1802 H 0 0 0 0 0 0 -1.3317 1.6869 0.5652 H 0 0 0 0 0 0 -2.0084 4.0066 0.0284 H 0 0 0 0 0 0 -0.2922 5.6839 -0.6280 H 0 0 0 0 0 0 2.0706 5.0663 -0.7409 H 0 0 0 0 0 0 3.2676 1.6294 0.1920 H 0 0 0 0 0 0 6.8131 3.7550 -1.4659 H 0 0 0 0 0 0 6.8349 3.9404 0.2746 H 0 0 0 0 0 0 7.4495 -0.2074 4.4436 H 0 0 0 0 0 0 3.9563 -2.6804 4.9868 H 0 0 0 0 0 0 3.7568 -2.9573 2.5956 H 0 0 0 0 0 0 3.4496 -2.4098 0.3598 H 0 0 0 0 0 0 4.5922 -2.7589 -0.9317 H 0 0 0 0 0 0 4.6089 -3.7531 0.5197 H 0 0 0 0 0 0 5.3190 -1.5869 8.1835 H 0 0 0 0 0 0 4.0028 -1.4924 7.0197 H 0 0 0 0 0 0 5.0635 -2.9220 7.0663 H 0 0 0 0 0 0 9.7550 2.1423 -1.0422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02594750 > 12_R_29_10_14_13 > -36.7093 > 7.07075e-05 > 1 > 12_R_29_10_14_13 > 12_R_29_10_14_13 > ZINC02594750-158 $$$$ ZINC02604382 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.3293 0.1884 -5.0984 C 0 0 0 0 0 0 0.5837 -0.7059 -3.8799 C 0 0 0 0 0 0 2.0651 -1.0494 -3.6906 C 0 0 0 0 0 0 2.1835 -1.8249 -2.5080 O 0 0 0 0 0 0 3.4386 -1.9587 -1.9597 C 0 0 0 0 0 0 4.6056 -2.0251 -2.7580 C 0 0 0 0 0 0 5.8725 -2.1710 -2.1632 C 0 0 0 0 0 0 5.9873 -2.2591 -0.7649 C 0 0 0 0 0 0 4.8336 -2.1986 0.0376 C 0 0 0 0 0 0 3.5574 -2.0447 -0.5484 C 0 0 0 0 0 0 2.3327 -1.9376 0.3615 C 0 0 1 0 0 0 2.6938 -1.8827 1.3888 H 0 0 0 0 0 0 1.5283 -0.6713 0.0909 C 0 0 0 0 0 0 2.1275 0.6203 -0.0223 C 0 0 0 0 0 0 1.2870 1.6013 -0.2585 N 0 0 0 0 0 0 0.0885 0.9948 -0.3501 N 0 0 0 0 0 0 0.1950 -0.3656 -0.1072 C 0 0 0 0 0 0 -0.9302 -1.1665 -0.1336 N 0 0 0 0 0 0 -1.0410 -2.2835 0.4467 C 0 0 0 0 0 0 -0.0231 -3.0435 1.2603 C 0 0 0 0 0 0 1.4115 -3.4978 0.2778 S 0 0 0 0 0 0 -2.2324 -2.9485 0.3279 O 0 0 0 0 0 0 -1.0998 1.8006 -0.6233 C 0 0 0 0 0 0 -0.8733 2.7255 -1.8427 C 0 0 0 0 0 0 -2.1801 3.2763 -2.4395 C 0 0 0 0 0 0 -2.7001 4.5773 -1.8024 C 0 0 0 0 0 0 -2.5449 4.7052 -0.2765 C 0 0 0 0 0 0 -2.7893 3.4140 0.5211 C 0 0 0 0 0 0 -1.5232 2.5488 0.6558 C 0 0 0 0 0 0 3.4454 0.9483 0.0652 O 0 0 0 0 0 0 -0.7324 0.4152 -5.1982 H 0 0 0 0 0 0 0.8626 1.1353 -5.0077 H 0 0 0 0 0 0 0.6557 -0.2957 -6.0192 H 0 0 0 0 0 0 0.0076 -1.6272 -3.9718 H 0 0 0 0 0 0 0.2156 -0.2046 -2.9855 H 0 0 0 0 0 0 2.6515 -0.1324 -3.6049 H 0 0 0 0 0 0 2.4303 -1.6104 -4.5515 H 0 0 0 0 0 0 4.5447 -1.9789 -3.8346 H 0 0 0 0 0 0 6.7560 -2.2246 -2.7828 H 0 0 0 0 0 0 6.9599 -2.3784 -0.3087 H 0 0 0 0 0 0 4.9356 -2.2705 1.1110 H 0 0 0 0 0 0 -0.4699 -3.9591 1.6495 H 0 0 0 0 0 0 0.2811 -2.4507 2.1232 H 0 0 0 0 0 0 -2.7351 -2.4031 -0.2566 H 0 0 0 0 0 0 -1.8998 1.1087 -0.8859 H 0 0 0 0 0 0 -0.1821 3.5337 -1.5996 H 0 0 0 0 0 0 -0.3766 2.1419 -2.6185 H 0 0 0 0 0 0 -2.9541 2.5095 -2.3926 H 0 0 0 0 0 0 -2.0297 3.4624 -3.5036 H 0 0 0 0 0 0 -3.7528 4.6874 -2.0661 H 0 0 0 0 0 0 -2.1958 5.4270 -2.2648 H 0 0 0 0 0 0 -3.2382 5.4736 0.0682 H 0 0 0 0 0 0 -1.5523 5.0929 -0.0420 H 0 0 0 0 0 0 -3.6176 2.8418 0.1017 H 0 0 0 0 0 0 -3.1020 3.6960 1.5272 H 0 0 0 0 0 0 -1.6937 1.8094 1.4391 H 0 0 0 0 0 0 -0.6951 3.1632 1.0128 H 0 0 0 0 0 0 3.9988 0.2531 -0.2581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 22 44 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 M END > ZINC02604382 > 11_S_21_13_10_12 > 12.8778 > 6.93452e-05 > 1 > 11_S_21_13_10_12 > 11_S_21_13_10_12 > ZINC02604382-159 $$$$ ZINC02604383 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.3155 3.9486 0.4063 C 0 0 0 0 0 0 -0.4184 2.4406 0.6634 C 0 0 0 0 0 0 0.2907 1.6095 -0.4120 C 0 0 0 0 0 0 0.1088 0.2315 -0.1117 O 0 0 0 0 0 0 0.5965 -0.7074 -1.0019 C 0 0 0 0 0 0 1.3949 -0.3704 -2.1252 C 0 0 0 0 0 0 1.8904 -1.3705 -2.9819 C 0 0 0 0 0 0 1.6031 -2.7217 -2.7266 C 0 0 0 0 0 0 0.8130 -3.0699 -1.6172 C 0 0 0 0 0 0 0.2951 -2.0727 -0.7590 C 0 0 0 0 0 0 -0.5518 -2.4617 0.4515 C 0 0 2 0 0 0 -1.2253 -1.6288 0.6532 H 0 0 0 0 0 0 0.3266 -2.6806 1.6659 C 0 0 0 0 0 0 0.6724 -1.6792 2.6175 C 0 0 0 0 0 0 1.4797 -2.0915 3.5735 N 0 0 0 0 0 0 1.7331 -3.3823 3.2671 N 0 0 0 0 0 0 1.0554 -3.7544 2.1201 C 0 0 0 0 0 0 1.1576 -5.0034 1.5484 N 0 0 0 0 0 0 0.1114 -5.6056 1.1714 C 0 0 0 0 0 0 -1.3201 -5.1161 1.2702 C 0 0 0 0 0 0 -1.7205 -3.8236 0.0673 S 0 0 0 0 0 0 0.2347 -6.8353 0.5817 O 0 0 0 0 0 0 2.6507 -4.1569 4.0966 C 0 0 0 0 0 0 2.2086 -4.1244 5.5775 C 0 0 0 0 0 0 2.8601 -5.2270 6.4307 C 0 0 0 0 0 0 4.2278 -4.8702 7.0399 C 0 0 0 0 0 0 5.1847 -4.0560 6.1512 C 0 0 0 0 0 0 5.1763 -4.4283 4.6597 C 0 0 0 0 0 0 4.0959 -3.6731 3.8647 C 0 0 0 0 0 0 0.3035 -0.3708 2.6249 O 0 0 0 0 0 0 0.7245 4.2762 0.3905 H 0 0 0 0 0 0 -0.7678 4.2191 -0.5484 H 0 0 0 0 0 0 -0.8278 4.5112 1.1873 H 0 0 0 0 0 0 -1.4696 2.1535 0.7103 H 0 0 0 0 0 0 0.0074 2.2157 1.6420 H 0 0 0 0 0 0 1.3536 1.8565 -0.4263 H 0 0 0 0 0 0 -0.1297 1.8408 -1.3923 H 0 0 0 0 0 0 1.6531 0.6524 -2.3520 H 0 0 0 0 0 0 2.4991 -1.0998 -3.8324 H 0 0 0 0 0 0 1.9897 -3.4915 -3.3791 H 0 0 0 0 0 0 0.6076 -4.1129 -1.4288 H 0 0 0 0 0 0 -1.5163 -4.7480 2.2780 H 0 0 0 0 0 0 -2.0047 -5.9502 1.1137 H 0 0 0 0 0 0 1.1676 -6.9815 0.5582 H 0 0 0 0 0 0 2.5878 -5.1903 3.7555 H 0 0 0 0 0 0 2.3760 -3.1391 6.0149 H 0 0 0 0 0 0 1.1289 -4.2771 5.6070 H 0 0 0 0 0 0 2.9481 -6.1402 5.8412 H 0 0 0 0 0 0 2.1868 -5.4820 7.2501 H 0 0 0 0 0 0 4.7185 -5.7974 7.3386 H 0 0 0 0 0 0 4.0720 -4.3142 7.9655 H 0 0 0 0 0 0 6.1949 -4.1796 6.5437 H 0 0 0 0 0 0 4.9666 -2.9923 6.2595 H 0 0 0 0 0 0 5.0893 -5.5066 4.5218 H 0 0 0 0 0 0 6.1444 -4.1521 4.2400 H 0 0 0 0 0 0 4.3183 -3.7715 2.8014 H 0 0 0 0 0 0 4.1657 -2.6050 4.0765 H 0 0 0 0 0 0 0.1800 -0.0471 1.7410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 22 44 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 M END > ZINC02604383 > 11_R_21_13_10_12 > 9.20278 > 6.57229e-05 > 1 > 11_R_21_13_10_12 > 11_R_21_13_10_12 > ZINC02604383-160 $$$$ ZINC02638011 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.6741 2.1587 0.2073 C 0 0 0 0 0 0 3.9242 3.4525 0.2898 C 0 0 0 0 0 0 2.4979 3.7016 0.2486 C 0 0 0 0 0 0 1.2575 3.0138 0.1315 C 0 0 0 0 0 0 0.0681 3.7776 0.1450 C 0 0 0 0 0 0 0.0991 5.1734 0.2729 C 0 0 0 0 0 0 1.2500 5.8687 0.3835 N 0 0 0 0 0 0 2.3775 5.1054 0.3684 C 0 0 0 0 0 0 3.6779 5.5678 0.4819 N 0 0 0 0 0 0 4.5979 4.5750 0.4178 N 0 0 0 0 0 0 4.1345 6.9400 0.6013 C 0 0 0 0 0 0 5.2825 7.0886 1.6088 C 0 0 0 0 0 0 5.7105 8.4833 1.7698 C 0 0 0 0 0 0 6.0482 9.5833 1.8963 N 0 0 0 0 0 0 -1.1435 5.9799 0.3062 C 0 0 0 0 0 0 -2.3426 5.4456 0.8309 C 0 0 0 0 0 0 -3.5299 6.2032 0.8579 C 0 0 0 0 0 0 -3.5459 7.5216 0.3567 C 0 0 0 0 0 0 -2.3573 8.0676 -0.1692 C 0 0 0 0 0 0 -1.1740 7.3032 -0.1926 C 0 0 0 0 0 0 -4.8241 8.3487 0.3792 C 0 0 0 0 0 0 -5.3229 8.6000 1.8164 C 0 0 0 0 0 0 -6.6002 9.4568 1.8266 C 0 0 0 0 0 0 -7.7036 8.8219 0.9646 C 0 0 0 0 0 0 -7.2126 8.5726 -0.4708 C 0 0 0 0 0 0 -5.9354 7.7156 -0.4820 C 0 0 0 0 0 0 1.1436 1.5165 -0.0036 C 0 0 0 0 0 0 2.1691 0.8100 -0.0771 O 0 0 0 0 0 0 4.4808 1.6546 -0.7396 H 0 0 0 0 0 0 5.7510 2.3034 0.2861 H 0 0 0 0 0 0 4.3760 1.4819 1.0080 H 0 0 0 0 0 0 -0.8659 3.2429 0.0412 H 0 0 0 0 0 0 4.4426 7.2828 -0.3863 H 0 0 0 0 0 0 3.2917 7.5619 0.9056 H 0 0 0 0 0 0 4.9815 6.7147 2.5870 H 0 0 0 0 0 0 6.1535 6.5141 1.2939 H 0 0 0 0 0 0 -2.3506 4.4401 1.2262 H 0 0 0 0 0 0 -4.4268 5.7617 1.2664 H 0 0 0 0 0 0 -2.3419 9.0742 -0.5599 H 0 0 0 0 0 0 -0.2713 7.7328 -0.6016 H 0 0 0 0 0 0 -4.5892 9.3207 -0.0576 H 0 0 0 0 0 0 -5.5214 7.6513 2.3160 H 0 0 0 0 0 0 -4.5424 9.0942 2.3965 H 0 0 0 0 0 0 -6.3725 10.4561 1.4535 H 0 0 0 0 0 0 -6.9534 9.5831 2.8506 H 0 0 0 0 0 0 -8.5835 9.4660 0.9511 H 0 0 0 0 0 0 -8.0194 7.8781 1.4118 H 0 0 0 0 0 0 -7.0166 9.5263 -0.9626 H 0 0 0 0 0 0 -7.9935 8.0808 -1.0520 H 0 0 0 0 0 0 -5.5828 7.5921 -1.5068 H 0 0 0 0 0 0 -6.1697 6.7151 -0.1167 H 0 0 0 0 0 0 -0.0033 1.0146 -0.0396 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 3 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC02638011 > -48.8379 > 4.94225e-05 > 1 > ZINC02638011-161 $$$$ ZINC02730193 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.6884 1.4556 -4.6324 C 0 0 0 0 0 0 7.2150 1.0740 -5.8822 C 0 0 0 0 0 0 8.5291 1.4511 -6.2552 C 0 0 0 0 0 0 9.2942 2.2155 -5.3522 C 0 0 0 0 0 0 8.7697 2.5967 -4.1016 C 0 0 0 0 0 0 7.4573 2.2316 -3.7356 C 0 0 0 0 0 0 6.9141 2.6285 -2.3916 C 0 0 0 0 0 0 7.6582 2.7357 -1.4161 O 0 0 0 0 0 0 5.6118 2.9220 -2.3732 N 0 0 0 0 0 0 4.9334 3.2050 -1.1812 N 0 0 0 0 0 0 3.7994 3.9054 -1.2514 C 0 0 0 0 0 0 3.5286 4.6062 -2.2315 O 0 0 0 0 0 0 2.8542 3.8125 -0.0300 C 0 0 1 0 0 0 3.5164 3.7624 0.8360 H 0 0 0 0 0 0 1.9803 5.0797 0.1645 C 0 0 0 0 0 0 0.7680 5.1474 -0.7868 C 0 0 0 0 0 0 -0.0760 3.8664 -0.7204 C 0 0 0 0 0 0 0.7819 2.6196 -0.9907 C 0 0 0 0 0 0 1.9654 2.5271 0.0020 C 0 0 1 0 0 0 1.5479 2.4409 1.0046 H 0 0 0 0 0 0 2.7839 1.2315 -0.1878 C 0 0 0 0 0 0 3.9122 1.1992 0.3549 O 0 0 0 0 0 0 9.1277 1.1260 -7.4547 O 0 0 0 0 0 0 8.4785 0.2142 -8.3324 C 0 0 0 0 0 0 8.5530 -1.2377 -7.8475 C 0 0 0 0 0 0 8.4370 -2.0920 -9.1162 C 0 0 0 0 0 0 8.8238 -1.1762 -10.2887 C 0 0 0 0 0 0 9.2242 0.1648 -9.6642 C 0 0 0 0 0 0 5.6917 1.1351 -4.3611 H 0 0 0 0 0 0 6.5859 0.4857 -6.5309 H 0 0 0 0 0 0 10.2988 2.5066 -5.6200 H 0 0 0 0 0 0 9.3747 3.1733 -3.4159 H 0 0 0 0 0 0 4.9776 2.9197 -3.1572 H 0 0 0 0 0 0 4.9773 2.4271 -0.5104 H 0 0 0 0 0 0 2.5911 5.9750 0.0415 H 0 0 0 0 0 0 1.6237 5.1002 1.1944 H 0 0 0 0 0 0 1.1048 5.3031 -1.8119 H 0 0 0 0 0 0 0.1516 6.0112 -0.5382 H 0 0 0 0 0 0 -0.8894 3.9180 -1.4443 H 0 0 0 0 0 0 -0.5395 3.7810 0.2629 H 0 0 0 0 0 0 1.1608 2.6370 -2.0135 H 0 0 0 0 0 0 0.1610 1.7259 -0.9135 H 0 0 0 0 0 0 7.4480 0.5102 -8.5343 H 0 0 0 0 0 0 9.5232 -1.4116 -7.3799 H 0 0 0 0 0 0 7.7900 -1.4818 -7.1082 H 0 0 0 0 0 0 7.4125 -2.4452 -9.2424 H 0 0 0 0 0 0 9.0790 -2.9716 -9.0567 H 0 0 0 0 0 0 7.9643 -1.0384 -10.9461 H 0 0 0 0 0 0 9.6310 -1.5956 -10.8902 H 0 0 0 0 0 0 8.9932 1.0172 -10.3037 H 0 0 0 0 0 0 10.2995 0.1739 -9.4794 H 0 0 0 0 0 0 2.3157 0.3268 -0.9088 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC02730193 > 13_S_11_19_15_14 > 19_R_21_13_18_20 > -15.6553 > 9.11817e-05 > 1 > 13_S_11_19_15_14 > 19_R_21_13_18_20 > 13_S_11_19_15_14 > 19_R_21_13_18_20 > ZINC02730193-162 $$$$ ZINC02730194 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.4207 -2.6874 1.0586 C 0 0 0 0 0 0 1.2516 -2.0828 0.5558 C 0 0 0 0 0 0 1.0120 -0.7015 0.7620 C 0 0 0 0 0 0 1.9638 0.0490 1.4802 C 0 0 0 0 0 0 3.1333 -0.5540 1.9833 C 0 0 0 0 0 0 3.3657 -1.9342 1.7867 C 0 0 0 0 0 0 4.6146 -2.5960 2.2997 C 0 0 0 0 0 0 5.1091 -3.5540 1.7047 O 0 0 0 0 0 0 5.0714 -2.1251 3.4629 N 0 0 0 0 0 0 6.2322 -2.6319 4.0614 N 0 0 0 0 0 0 6.3992 -2.4601 5.3732 C 0 0 0 0 0 0 5.4651 -2.1344 6.1134 O 0 0 0 0 0 0 7.8155 -2.7067 5.9312 C 0 0 2 0 0 0 8.2487 -3.5191 5.3450 H 0 0 0 0 0 0 7.7642 -3.1793 7.4044 C 0 0 0 0 0 0 9.1687 -3.4551 7.9647 C 0 0 0 0 0 0 10.0607 -2.2115 7.8425 C 0 0 0 0 0 0 10.1406 -1.7315 6.3843 C 0 0 0 0 0 0 8.7428 -1.4609 5.7867 C 0 0 1 0 0 0 8.2885 -0.6293 6.3266 H 0 0 0 0 0 0 8.9134 -0.9994 4.3274 C 0 0 0 0 0 0 8.7493 -1.8491 3.4211 O 0 0 0 0 0 0 -0.1007 -0.0227 0.3109 O 0 0 0 0 0 0 -1.0052 -0.6750 -0.5716 C 0 0 0 0 0 0 -0.4528 -0.8188 -1.9939 C 0 0 0 0 0 0 -1.6885 -0.8966 -2.8995 C 0 0 0 0 0 0 -2.8486 -0.2844 -2.0979 C 0 0 0 0 0 0 -2.2419 0.1973 -0.7756 C 0 0 0 0 0 0 2.5979 -3.7400 0.8872 H 0 0 0 0 0 0 0.5587 -2.7056 0.0137 H 0 0 0 0 0 0 1.7984 1.1045 1.6387 H 0 0 0 0 0 0 3.8550 0.0551 2.5096 H 0 0 0 0 0 0 4.6538 -1.4083 4.0366 H 0 0 0 0 0 0 7.0577 -2.5913 3.4499 H 0 0 0 0 0 0 7.2763 -2.4196 8.0172 H 0 0 0 0 0 0 7.1508 -4.0775 7.4844 H 0 0 0 0 0 0 9.6221 -4.2861 7.4227 H 0 0 0 0 0 0 9.0992 -3.7631 9.0080 H 0 0 0 0 0 0 11.0616 -2.4292 8.2155 H 0 0 0 0 0 0 9.6633 -1.4097 8.4662 H 0 0 0 0 0 0 10.6540 -2.4787 5.7768 H 0 0 0 0 0 0 10.7448 -0.8248 6.3229 H 0 0 0 0 0 0 -1.3333 -1.6377 -0.1766 H 0 0 0 0 0 0 0.1265 0.0708 -2.2458 H 0 0 0 0 0 0 0.2074 -1.6780 -2.1118 H 0 0 0 0 0 0 -1.9136 -1.9353 -3.1452 H 0 0 0 0 0 0 -1.5196 -0.3692 -3.8391 H 0 0 0 0 0 0 -3.6047 -1.0466 -1.9045 H 0 0 0 0 0 0 -3.3360 0.5299 -2.6352 H 0 0 0 0 0 0 -2.9394 0.1348 0.0601 H 0 0 0 0 0 0 -1.9384 1.2409 -0.8730 H 0 0 0 0 0 0 9.1892 0.2030 4.1457 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC02730194 > 13_R_11_19_15_14 > 19_R_21_13_18_20 > -14.6638 > 5.7317e-05 > 1 > 13_R_11_19_15_14 > 19_R_21_13_18_20 > 13_R_11_19_15_14 > 19_R_21_13_18_20 > ZINC02730194-163 $$$$ ZINC02730195 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.3779 -6.8416 -1.9525 C 0 0 0 0 0 0 -0.3188 -8.2426 -1.8176 C 0 0 0 0 0 0 -1.4922 -9.0063 -1.6592 C 0 0 0 0 0 0 -2.7416 -8.3379 -1.6535 C 0 0 0 0 0 0 -2.8024 -6.9368 -1.7882 C 0 0 0 0 0 0 -1.6233 -6.1739 -1.9235 C 0 0 0 0 0 0 -1.7118 -4.6810 -2.0787 C 0 0 0 0 0 0 -2.6912 -4.1606 -2.6137 O 0 0 0 0 0 0 -0.7112 -3.9918 -1.5245 N 0 0 0 0 0 0 -0.6541 -2.5932 -1.5836 N 0 0 0 0 0 0 0.0499 -1.9442 -0.6553 C 0 0 0 0 0 0 0.4086 -2.4905 0.3932 O 0 0 0 0 0 0 0.3816 -0.4660 -0.9432 C 0 0 1 0 0 0 -0.4688 -0.0521 -1.4881 H 0 0 0 0 0 0 0.5249 0.3431 0.3687 C 0 0 0 0 0 0 0.8285 1.8249 0.0952 C 0 0 0 0 0 0 2.0970 1.9756 -0.7565 C 0 0 0 0 0 0 1.9727 1.1930 -2.0738 C 0 0 0 0 0 0 1.6516 -0.2980 -1.8329 C 0 0 2 0 0 0 2.4960 -0.7570 -1.3173 H 0 0 0 0 0 0 1.5320 -1.0014 -3.1977 C 0 0 0 0 0 0 0.3830 -1.1911 -3.6605 O 0 0 0 0 0 0 -1.3316 -10.3706 -1.5347 O 0 0 0 0 0 0 -2.4593 -11.1812 -1.2293 C 0 0 0 0 0 0 -2.9014 -11.0624 0.2333 C 0 0 0 0 0 0 -3.6099 -12.3861 0.5478 C 0 0 0 0 0 0 -3.1131 -13.3987 -0.4967 C 0 0 0 0 0 0 -2.0788 -12.6554 -1.3489 C 0 0 0 0 0 0 0.5396 -6.2868 -2.0905 H 0 0 0 0 0 0 0.6397 -8.7398 -1.8403 H 0 0 0 0 0 0 -3.6722 -8.8724 -1.5526 H 0 0 0 0 0 0 -3.7615 -6.4378 -1.7887 H 0 0 0 0 0 0 0.0616 -4.3619 -0.9923 H 0 0 0 0 0 0 -0.6624 -2.2242 -2.5431 H 0 0 0 0 0 0 1.3259 -0.0810 0.9763 H 0 0 0 0 0 0 -0.3873 0.2552 0.9601 H 0 0 0 0 0 0 -0.0164 2.2822 -0.4213 H 0 0 0 0 0 0 0.9461 2.3607 1.0373 H 0 0 0 0 0 0 2.2842 3.0285 -0.9682 H 0 0 0 0 0 0 2.9610 1.6115 -0.1992 H 0 0 0 0 0 0 2.8976 1.2784 -2.6468 H 0 0 0 0 0 0 1.1909 1.6347 -2.6938 H 0 0 0 0 0 0 -3.2909 -10.9916 -1.9097 H 0 0 0 0 0 0 -2.0195 -10.9629 0.8680 H 0 0 0 0 0 0 -3.5338 -10.1946 0.4202 H 0 0 0 0 0 0 -4.6909 -12.2664 0.4645 H 0 0 0 0 0 0 -3.3962 -12.7132 1.5661 H 0 0 0 0 0 0 -3.9469 -13.7218 -1.1215 H 0 0 0 0 0 0 -2.6861 -14.2902 -0.0359 H 0 0 0 0 0 0 -2.0556 -12.9976 -2.3840 H 0 0 0 0 0 0 -1.0832 -12.8090 -0.9298 H 0 0 0 0 0 0 2.5957 -1.3526 -3.7452 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC02730195 > 13_S_11_19_15_14 > 19_S_21_13_18_20 > -14.6314 > 8.43135e-05 > 1 > 13_S_11_19_15_14 > 19_S_21_13_18_20 > 13_S_11_19_15_14 > 19_S_21_13_18_20 > ZINC02730195-164 $$$$ ZINC02730196 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.1392 2.8174 -1.1198 C 0 0 0 0 0 0 7.3903 3.4395 -1.2997 C 0 0 0 0 0 0 8.3435 2.9077 -2.1905 C 0 0 0 0 0 0 8.0187 1.7304 -2.9092 C 0 0 0 0 0 0 6.7678 1.1072 -2.7306 C 0 0 0 0 0 0 5.8122 1.6496 -1.8457 C 0 0 0 0 0 0 4.4900 0.9591 -1.6574 C 0 0 0 0 0 0 4.3937 -0.2619 -1.7869 O 0 0 0 0 0 0 3.4526 1.7692 -1.4321 N 0 0 0 0 0 0 2.1601 1.2741 -1.2160 N 0 0 0 0 0 0 1.1202 2.0653 -1.4866 C 0 0 0 0 0 0 1.2382 3.0673 -2.1990 O 0 0 0 0 0 0 -0.2457 1.6419 -0.8951 C 0 0 2 0 0 0 -0.2551 0.5526 -0.9612 H 0 0 0 0 0 0 -1.4537 2.1388 -1.7327 C 0 0 0 0 0 0 -1.7945 3.6259 -1.5038 C 0 0 0 0 0 0 -1.9766 3.9423 -0.0123 C 0 0 0 0 0 0 -0.7459 3.5132 0.8034 C 0 0 0 0 0 0 -0.4438 2.0078 0.6112 C 0 0 2 0 0 0 -1.3076 1.4511 0.9730 H 0 0 0 0 0 0 0.7212 1.5284 1.5039 C 0 0 0 0 0 0 1.2435 0.4306 1.2022 O 0 0 0 0 0 0 9.5383 3.5882 -2.2992 O 0 0 0 0 0 0 10.6063 3.0085 -3.0378 C 0 0 0 0 0 0 11.2779 1.8437 -2.3023 C 0 0 0 0 0 0 12.7074 1.7889 -2.8561 C 0 0 0 0 0 0 12.9886 3.1746 -3.4593 C 0 0 0 0 0 0 11.7419 4.0200 -3.1775 C 0 0 0 0 0 0 5.4392 3.2374 -0.4109 H 0 0 0 0 0 0 7.6264 4.3320 -0.7392 H 0 0 0 0 0 0 8.7088 1.2793 -3.6036 H 0 0 0 0 0 0 6.5340 0.2041 -3.2770 H 0 0 0 0 0 0 3.4614 2.7774 -1.4074 H 0 0 0 0 0 0 2.1001 0.6373 -0.4107 H 0 0 0 0 0 0 -1.2672 1.9661 -2.7934 H 0 0 0 0 0 0 -2.3238 1.5330 -1.4797 H 0 0 0 0 0 0 -1.0052 4.2579 -1.9112 H 0 0 0 0 0 0 -2.7004 3.8853 -2.0513 H 0 0 0 0 0 0 -2.1550 5.0091 0.1235 H 0 0 0 0 0 0 -2.8599 3.4284 0.3681 H 0 0 0 0 0 0 0.1247 4.1027 0.5125 H 0 0 0 0 0 0 -0.9166 3.7272 1.8595 H 0 0 0 0 0 0 10.2925 2.7137 -4.0403 H 0 0 0 0 0 0 11.3105 2.0644 -1.2343 H 0 0 0 0 0 0 10.7465 0.8994 -2.4208 H 0 0 0 0 0 0 12.7852 1.0237 -3.6295 H 0 0 0 0 0 0 13.4216 1.5332 -2.0724 H 0 0 0 0 0 0 13.1406 3.0832 -4.5357 H 0 0 0 0 0 0 13.8858 3.6319 -3.0406 H 0 0 0 0 0 0 11.5470 4.7620 -3.9523 H 0 0 0 0 0 0 11.8699 4.5549 -2.2351 H 0 0 0 0 0 0 1.1078 2.2686 2.4312 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC02730196 > 13_R_11_19_15_14 > 19_S_21_13_18_20 > -15.3523 > 4.23461e-05 > 1 > 13_R_11_19_15_14 > 19_S_21_13_18_20 > 13_R_11_19_15_14 > 19_S_21_13_18_20 > ZINC02730196-165 $$$$ ZINC02730251 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.2674 0.9312 -1.2475 C 0 0 0 0 0 0 -0.1861 -0.4703 -1.3657 C 0 0 0 0 0 0 1.0589 -1.0987 -1.6162 C 0 0 0 0 0 0 2.2055 -0.2926 -1.7586 C 0 0 0 0 0 0 2.1262 1.1090 -1.6405 C 0 0 0 0 0 0 0.8871 1.7329 -1.3688 C 0 0 0 0 0 0 0.7731 3.2276 -1.2527 C 0 0 0 0 0 0 -0.2536 3.8087 -1.5998 O 0 0 0 0 0 0 1.8291 3.8381 -0.7094 N 0 0 0 0 0 0 1.8964 5.2317 -0.5840 N 0 0 0 0 0 0 3.0906 5.8219 -0.5251 C 0 0 0 0 0 0 4.1430 5.2041 -0.7178 O 0 0 0 0 0 0 3.0718 7.3151 -0.1943 C 0 0 2 0 0 0 2.3428 7.7694 -0.8687 H 0 0 0 0 0 0 4.4176 8.0803 -0.3105 C 0 0 1 0 0 0 5.0834 7.6990 -1.0856 H 0 0 0 0 0 0 4.1085 9.5835 -0.4425 C 0 0 0 0 0 0 3.5828 9.9416 0.9617 C 0 0 0 0 0 0 3.7209 8.6120 1.7391 C 0 0 2 0 0 0 3.7548 8.7367 2.8218 H 0 0 0 0 0 0 4.9857 8.0287 1.1088 C 0 0 0 0 0 0 2.6913 7.5473 1.2882 C 0 0 1 0 0 0 2.8578 6.6459 1.8803 H 0 0 0 0 0 0 1.2035 7.8760 1.4614 C 0 0 0 0 0 0 0.4130 7.1943 0.7675 O 0 0 0 0 0 0 1.2382 -2.4598 -1.7482 O 0 0 0 0 0 0 0.1572 -3.3369 -1.4566 C 0 0 0 0 0 0 -0.1156 -3.4703 0.0456 C 0 0 0 0 0 0 -0.7757 -4.8447 0.2138 C 0 0 0 0 0 0 -0.3976 -5.6594 -1.0337 C 0 0 0 0 0 0 0.5291 -4.7619 -1.8608 C 0 0 0 0 0 0 -1.2235 1.4006 -1.0600 H 0 0 0 0 0 0 -1.0986 -1.0351 -1.2625 H 0 0 0 0 0 0 3.1584 -0.7578 -1.9634 H 0 0 0 0 0 0 3.0226 1.6986 -1.7696 H 0 0 0 0 0 0 2.7028 3.4119 -0.4411 H 0 0 0 0 0 0 1.0260 5.6901 -0.2868 H 0 0 0 0 0 0 5.0133 10.1481 -0.6694 H 0 0 0 0 0 0 3.3779 9.7958 -1.2239 H 0 0 0 0 0 0 4.1945 10.7209 1.4163 H 0 0 0 0 0 0 2.5542 10.3046 0.9414 H 0 0 0 0 0 0 5.2131 7.0153 1.4450 H 0 0 0 0 0 0 5.8682 8.6551 1.2477 H 0 0 0 0 0 0 -0.7479 -3.0585 -1.9985 H 0 0 0 0 0 0 0.8321 -3.4544 0.5860 H 0 0 0 0 0 0 -0.7280 -2.6609 0.4430 H 0 0 0 0 0 0 -1.8598 -4.7394 0.2746 H 0 0 0 0 0 0 -0.4441 -5.3293 1.1330 H 0 0 0 0 0 0 -1.2963 -5.8941 -1.6058 H 0 0 0 0 0 0 0.0828 -6.6046 -0.7785 H 0 0 0 0 0 0 0.4358 -4.9291 -2.9342 H 0 0 0 0 0 0 1.5667 -4.9586 -1.5864 H 0 0 0 0 0 0 0.8803 8.7399 2.3025 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 26 27 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC02730251 > 13_R_11_22_15_14 > 15_S_13_21_17_16 > 19_R_22_21_18_20 > 22_R_24_13_19_23 > 27.3779 > 9.22205e-05 > 1 > 13_R_11_22_15_14 > 15_S_13_21_17_16 > 19_R_22_21_18_20 > 22_R_24_13_19_23 > 13_R_11_22_15_14 > 15_S_13_21_17_16 > 19_R_22_21_18_20 > 22_R_24_13_19_23 > ZINC02730251-166 $$$$ ZINC02736413 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.3189 -12.0727 -2.4012 C 0 0 0 0 0 0 -0.8069 -10.6289 -2.5574 C 0 0 0 0 0 0 0.7338 -10.4320 -2.6849 C 0 0 0 0 0 0 1.2605 -11.3376 -3.8241 C 0 0 0 0 0 0 1.4221 -10.8543 -1.3666 C 0 0 0 0 0 0 1.0354 -8.9278 -3.0308 C 0 0 2 0 0 0 0.6189 -8.7491 -4.0239 H 0 0 0 0 0 0 2.5454 -8.5720 -3.1487 C 0 0 0 0 0 0 2.7920 -7.1459 -3.6810 C 0 0 0 0 0 0 1.9247 -6.1203 -3.0006 C 0 0 0 0 0 0 0.8135 -6.5021 -2.2979 C 0 0 0 0 0 0 -0.0408 -5.1358 -1.6450 S 0 0 0 0 0 0 1.1326 -4.0196 -2.2913 C 0 0 0 0 0 0 2.0991 -4.6938 -3.0120 C 0 0 0 0 0 0 3.1822 -4.1433 -3.7639 C 0 0 0 0 0 0 4.0612 -3.7582 -4.4157 N 0 0 0 0 0 0 0.9669 -2.6940 -2.0706 N 0 0 0 0 0 0 1.8493 -1.8672 -1.4966 C 0 0 0 0 0 0 3.0156 -2.1988 -1.2646 O 0 0 0 0 0 0 1.3687 -0.4211 -1.2228 C 0 0 2 0 0 0 0.8373 -0.1036 -2.1215 H 0 0 0 0 0 0 2.5778 0.5377 -1.0436 C 0 0 0 0 0 0 2.1786 1.9275 -0.5851 C 0 0 0 0 0 0 0.9761 2.2153 -0.0637 C 0 0 0 0 0 0 -0.1237 1.1860 0.1158 C 0 0 0 0 0 0 0.3718 -0.2735 -0.0291 C 0 0 1 0 0 0 0.9001 -0.5553 0.8824 H 0 0 0 0 0 0 -0.8698 -1.1782 -0.1235 C 0 0 0 0 0 0 -1.2636 -1.5081 -1.2669 O 0 0 0 0 0 0 0.3323 -7.9011 -2.0991 C 0 0 0 0 0 0 -2.3979 -12.0726 -2.2450 H 0 0 0 0 0 0 -1.1307 -12.6737 -3.2901 H 0 0 0 0 0 0 -0.8728 -12.5766 -1.5448 H 0 0 0 0 0 0 -1.1751 -10.0717 -1.6955 H 0 0 0 0 0 0 -1.3000 -10.1885 -3.4255 H 0 0 0 0 0 0 2.3388 -11.2661 -3.9511 H 0 0 0 0 0 0 1.0653 -12.3917 -3.6311 H 0 0 0 0 0 0 0.7973 -11.0870 -4.7790 H 0 0 0 0 0 0 1.0598 -10.2821 -0.5131 H 0 0 0 0 0 0 1.2504 -11.9060 -1.1409 H 0 0 0 0 0 0 2.5031 -10.7273 -1.4119 H 0 0 0 0 0 0 3.0855 -9.2667 -3.7874 H 0 0 0 0 0 0 3.0023 -8.6432 -2.1614 H 0 0 0 0 0 0 2.5961 -7.1256 -4.7536 H 0 0 0 0 0 0 3.8483 -6.9012 -3.5613 H 0 0 0 0 0 0 -0.0004 -2.3450 -1.9516 H 0 0 0 0 0 0 3.2773 0.1439 -0.3049 H 0 0 0 0 0 0 3.1238 0.6159 -1.9841 H 0 0 0 0 0 0 2.9261 2.7012 -0.6744 H 0 0 0 0 0 0 0.7452 3.2257 0.2391 H 0 0 0 0 0 0 -0.9065 1.3956 -0.6151 H 0 0 0 0 0 0 -0.5766 1.3126 1.1000 H 0 0 0 0 0 0 0.4926 -8.1639 -1.0543 H 0 0 0 0 0 0 -0.7460 -7.9195 -2.2571 H 0 0 0 0 0 0 -1.4109 -1.5152 0.9481 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 3 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02736413 > 6_R_3_30_8_7 > 20_R_18_26_22_21 > 26_R_28_20_25_27 > -5.44878 > 0.00010925 > 1 > 6_R_3_30_8_7 > 20_R_18_26_22_21 > 26_R_28_20_25_27 > 6_R_3_30_8_7 > 20_R_18_26_22_21 > 26_R_28_20_25_27 > ZINC02736413-167 $$$$ ZINC02737962 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.5861 5.7504 2.8583 C 0 0 0 0 0 0 5.1410 5.6504 2.4936 C 0 0 0 0 0 0 4.3143 6.6241 1.9658 C 0 0 0 0 0 0 3.0235 6.1456 1.7138 N 0 0 0 0 0 0 2.8690 4.8556 2.0242 C 0 0 0 0 0 0 4.3073 4.1288 2.7051 S 0 0 0 0 0 0 1.6667 4.1356 1.8799 N 0 0 0 0 0 0 0.6333 4.3347 1.0523 C 0 0 0 0 0 0 0.5382 5.3047 0.2951 O 0 0 0 0 0 0 -0.5237 3.3037 1.1557 C 0 0 1 0 0 0 -0.7663 3.2683 2.2189 H 0 0 0 0 0 0 -1.8134 3.7670 0.4258 C 0 0 0 0 0 0 -1.7303 3.6168 -1.1084 C 0 0 0 0 0 0 -1.3450 2.1879 -1.5219 C 0 0 0 0 0 0 -0.0532 1.7275 -0.8246 C 0 0 0 0 0 0 -0.1857 1.8410 0.7124 C 0 0 1 0 0 0 -1.0266 1.2147 1.0085 H 0 0 0 0 0 0 1.0093 1.2065 1.4556 C 0 0 0 0 0 0 1.2588 1.6370 2.6056 O 0 0 0 0 0 0 4.6137 8.0272 1.6485 C 0 0 0 0 0 0 5.4623 8.7966 2.4735 C 0 0 0 0 0 0 5.7494 10.1385 2.1546 C 0 0 0 0 0 0 5.1881 10.7340 1.0045 C 0 0 0 0 0 0 4.3338 9.9703 0.1815 C 0 0 0 0 0 0 4.0491 8.6290 0.5033 C 0 0 0 0 0 0 5.4896 12.1841 0.6535 C 0 0 0 0 0 0 4.9721 13.1432 1.7357 C 0 0 0 0 0 0 6.9848 12.3956 0.3726 C 0 0 0 0 0 0 6.7037 6.1355 3.8708 H 0 0 0 0 0 0 7.0665 4.7728 2.8137 H 0 0 0 0 0 0 7.1181 6.4104 2.1730 H 0 0 0 0 0 0 1.6310 3.2056 2.3303 H 0 0 0 0 0 0 -2.0372 4.8037 0.6810 H 0 0 0 0 0 0 -2.6549 3.1818 0.7964 H 0 0 0 0 0 0 -0.9973 4.3161 -1.5117 H 0 0 0 0 0 0 -2.6848 3.8889 -1.5584 H 0 0 0 0 0 0 -1.2201 2.1335 -2.6035 H 0 0 0 0 0 0 -2.1546 1.5028 -1.2683 H 0 0 0 0 0 0 0.1631 0.6974 -1.1115 H 0 0 0 0 0 0 0.7956 2.3217 -1.1651 H 0 0 0 0 0 0 5.8856 8.3605 3.3649 H 0 0 0 0 0 0 6.3985 10.7093 2.8014 H 0 0 0 0 0 0 3.8860 10.4042 -0.7003 H 0 0 0 0 0 0 3.3889 8.0517 -0.1298 H 0 0 0 0 0 0 4.9533 12.4192 -0.2672 H 0 0 0 0 0 0 5.4674 12.9774 2.6924 H 0 0 0 0 0 0 5.1368 14.1827 1.4522 H 0 0 0 0 0 0 3.9008 13.0095 1.8908 H 0 0 0 0 0 0 7.5939 12.1882 1.2524 H 0 0 0 0 0 0 7.3250 11.7379 -0.4280 H 0 0 0 0 0 0 7.1858 13.4216 0.0642 H 0 0 0 0 0 0 1.6714 0.3245 0.8734 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC02737962 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > -29.5204 > 0.000113893 > 1 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > ZINC02737962-168 $$$$ ZINC02737963 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.0755 -3.4881 -0.3556 C 0 0 0 0 0 0 -1.0015 -2.6320 0.2261 C 0 0 0 0 0 0 -0.9964 -1.2666 0.4385 C 0 0 0 0 0 0 -2.2074 -0.8044 0.9673 N 0 0 0 0 0 0 -3.1089 -1.7680 1.1523 C 0 0 0 0 0 0 -2.5159 -3.3617 0.7028 S 0 0 0 0 0 0 -4.3815 -1.4435 1.6664 N 0 0 0 0 0 0 -5.3798 -2.2666 2.0130 C 0 0 0 0 0 0 -5.2971 -3.4974 1.9617 O 0 0 0 0 0 0 -6.6546 -1.6044 2.5912 C 0 0 2 0 0 0 -6.3151 -0.8455 3.2982 H 0 0 0 0 0 0 -7.4900 -2.6309 3.4002 C 0 0 0 0 0 0 -8.7533 -2.0073 4.0106 C 0 0 0 0 0 0 -9.6295 -1.3879 2.9158 C 0 0 0 0 0 0 -8.8430 -0.3317 2.1263 C 0 0 0 0 0 0 -7.5395 -0.8959 1.5147 C 0 0 1 0 0 0 -7.7999 -1.6257 0.7475 H 0 0 0 0 0 0 -6.8200 0.2641 0.8030 C 0 0 0 0 0 0 -5.8405 0.7877 1.3830 O 0 0 0 0 0 0 0.0718 -0.2914 0.1820 C 0 0 0 0 0 0 -0.2459 0.9905 -0.3159 C 0 0 0 0 0 0 0.7689 1.9321 -0.5740 C 0 0 0 0 0 0 2.1214 1.6065 -0.3349 C 0 0 0 0 0 0 2.4428 0.3284 0.1687 C 0 0 0 0 0 0 1.4249 -0.6114 0.4259 C 0 0 0 0 0 0 3.2229 2.6210 -0.6080 C 0 0 0 0 0 0 3.2863 2.9945 -2.0965 C 0 0 0 0 0 0 3.0760 3.8625 0.2841 C 0 0 0 0 0 0 0.7817 -3.7976 0.4143 H 0 0 0 0 0 0 -0.3437 -4.3870 -0.8079 H 0 0 0 0 0 0 0.6233 -2.9535 -1.1320 H 0 0 0 0 0 0 -4.6563 -0.4513 1.6526 H 0 0 0 0 0 0 -7.7818 -3.4580 2.7509 H 0 0 0 0 0 0 -6.8771 -3.0654 4.1908 H 0 0 0 0 0 0 -8.4726 -1.2427 4.7361 H 0 0 0 0 0 0 -9.3165 -2.7652 4.5550 H 0 0 0 0 0 0 -10.5176 -0.9347 3.3566 H 0 0 0 0 0 0 -9.9796 -2.1653 2.2356 H 0 0 0 0 0 0 -8.5998 0.5071 2.7807 H 0 0 0 0 0 0 -9.4690 0.0787 1.3321 H 0 0 0 0 0 0 -1.2801 1.2510 -0.4978 H 0 0 0 0 0 0 0.4973 2.9062 -0.9529 H 0 0 0 0 0 0 3.4702 0.0618 0.3667 H 0 0 0 0 0 0 1.6841 -1.5792 0.8262 H 0 0 0 0 0 0 4.1748 2.1529 -0.3531 H 0 0 0 0 0 0 2.3682 3.4796 -2.4290 H 0 0 0 0 0 0 4.1124 3.6768 -2.2967 H 0 0 0 0 0 0 3.4329 2.1075 -2.7135 H 0 0 0 0 0 0 2.1461 4.3951 0.0832 H 0 0 0 0 0 0 3.0748 3.5848 1.3387 H 0 0 0 0 0 0 3.8981 4.5608 0.1273 H 0 0 0 0 0 0 -7.2719 0.6122 -0.3060 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC02737963 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > -30.5028 > 6.20371e-05 > 1 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > ZINC02737963-169 $$$$ ZINC02737964 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -7.0962 -2.8589 -1.6457 C 0 0 0 0 0 0 -5.6656 -2.7782 -1.2233 C 0 0 0 0 0 0 -4.8886 -3.7476 -0.6181 C 0 0 0 0 0 0 -3.5696 -3.3230 -0.4149 N 0 0 0 0 0 0 -3.3465 -2.0704 -0.8117 C 0 0 0 0 0 0 -4.7689 -1.3066 -1.5098 S 0 0 0 0 0 0 -2.0603 -1.5086 -0.6670 N 0 0 0 0 0 0 -1.6172 -0.3131 -1.0793 C 0 0 0 0 0 0 -2.3214 0.5037 -1.6803 O 0 0 0 0 0 0 -0.1157 -0.0108 -0.8501 C 0 0 1 0 0 0 0.4286 -0.9097 -1.1443 H 0 0 0 0 0 0 0.3641 1.1308 -1.7847 C 0 0 0 0 0 0 1.8555 1.4479 -1.6059 C 0 0 0 0 0 0 2.1532 1.8244 -0.1502 C 0 0 0 0 0 0 1.7337 0.6919 0.7975 C 0 0 0 0 0 0 0.2452 0.3031 0.6382 C 0 0 2 0 0 0 -0.3725 1.1363 0.9748 H 0 0 0 0 0 0 -0.0312 -0.8731 1.5918 C 0 0 0 0 0 0 -0.1088 -2.0213 1.0959 O 0 0 0 0 0 0 -5.2607 -5.1065 -0.1999 C 0 0 0 0 0 0 -6.5302 -5.3750 0.3560 C 0 0 0 0 0 0 -6.8815 -6.6823 0.7462 C 0 0 0 0 0 0 -5.9644 -7.7437 0.5899 C 0 0 0 0 0 0 -4.6920 -7.4783 0.0417 C 0 0 0 0 0 0 -4.3445 -6.1701 -0.3479 C 0 0 0 0 0 0 -6.3310 -9.1578 1.0177 C 0 0 0 0 0 0 -6.5829 -9.2386 2.5306 C 0 0 0 0 0 0 -7.5217 -9.6988 0.2122 C 0 0 0 0 0 0 -7.7579 -2.6104 -0.8163 H 0 0 0 0 0 0 -7.3020 -2.1626 -2.4587 H 0 0 0 0 0 0 -7.3448 -3.8603 -1.9977 H 0 0 0 0 0 0 -1.3884 -2.0099 -0.0687 H 0 0 0 0 0 0 0.1682 0.8646 -2.8241 H 0 0 0 0 0 0 -0.2157 2.0338 -1.5865 H 0 0 0 0 0 0 2.4533 0.5821 -1.8937 H 0 0 0 0 0 0 2.1445 2.2635 -2.2689 H 0 0 0 0 0 0 3.2154 2.0360 -0.0263 H 0 0 0 0 0 0 1.6192 2.7379 0.1145 H 0 0 0 0 0 0 1.9238 0.9852 1.8314 H 0 0 0 0 0 0 2.3562 -0.1858 0.6154 H 0 0 0 0 0 0 -7.2345 -4.5707 0.5015 H 0 0 0 0 0 0 -7.8554 -6.8632 1.1754 H 0 0 0 0 0 0 -3.9682 -8.2710 -0.0775 H 0 0 0 0 0 0 -3.3635 -5.9748 -0.7579 H 0 0 0 0 0 0 -5.4766 -9.8005 0.7999 H 0 0 0 0 0 0 -7.4318 -8.6250 2.8322 H 0 0 0 0 0 0 -6.7859 -10.2631 2.8424 H 0 0 0 0 0 0 -5.7111 -8.8915 3.0868 H 0 0 0 0 0 0 -7.3087 -9.6749 -0.8570 H 0 0 0 0 0 0 -7.7415 -10.7319 0.4817 H 0 0 0 0 0 0 -8.4243 -9.1122 0.3834 H 0 0 0 0 0 0 -0.1470 -0.6007 2.8032 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC02737964 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > -30.0688 > 9.7768e-05 > 1 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > ZINC02737964-170 $$$$ ZINC02737965 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.7208 1.7418 6.6718 C 0 0 0 0 0 0 -1.4603 2.9929 6.3269 C 0 0 0 0 0 0 -1.8553 3.4450 5.0822 C 0 0 0 0 0 0 -2.5691 4.6471 5.1529 N 0 0 0 0 0 0 -2.7209 5.1029 6.3957 C 0 0 0 0 0 0 -1.9610 4.0752 7.6041 S 0 0 0 0 0 0 -3.4388 6.2961 6.6192 N 0 0 0 0 0 0 -3.5857 6.9822 7.7607 C 0 0 0 0 0 0 -2.9959 6.6868 8.8040 O 0 0 0 0 0 0 -4.4454 8.2735 7.6934 C 0 0 2 0 0 0 -4.0510 8.8245 6.8381 H 0 0 0 0 0 0 -4.2585 9.1913 8.9322 C 0 0 0 0 0 0 -5.0020 8.6812 10.1859 C 0 0 0 0 0 0 -6.4912 8.4278 9.9039 C 0 0 0 0 0 0 -6.6868 7.4984 8.6935 C 0 0 0 0 0 0 -5.9740 8.0667 7.4442 C 0 0 2 0 0 0 -6.4035 9.0486 7.2481 H 0 0 0 0 0 0 -6.2981 7.2740 6.1626 C 0 0 0 0 0 0 -5.4709 7.3564 5.2259 O 0 0 0 0 0 0 -1.6331 2.8409 3.7617 C 0 0 0 0 0 0 -2.6474 2.8920 2.7815 C 0 0 0 0 0 0 -2.4518 2.3099 1.5140 C 0 0 0 0 0 0 -1.2340 1.6680 1.2054 C 0 0 0 0 0 0 -0.2145 1.6201 2.1806 C 0 0 0 0 0 0 -0.4135 2.2036 3.4474 C 0 0 0 0 0 0 -1.0277 1.0443 -0.1676 C 0 0 0 0 0 0 -0.8110 -0.4731 -0.0693 C 0 0 0 0 0 0 0.1114 1.7342 -0.9325 C 0 0 0 0 0 0 0.3551 1.8936 6.5901 H 0 0 0 0 0 0 -0.9395 1.4297 7.6932 H 0 0 0 0 0 0 -1.0056 0.9242 6.0094 H 0 0 0 0 0 0 -4.0431 6.6303 5.8547 H 0 0 0 0 0 0 -3.1975 9.3079 9.1567 H 0 0 0 0 0 0 -4.6205 10.1893 8.6851 H 0 0 0 0 0 0 -4.8956 9.4017 10.9967 H 0 0 0 0 0 0 -4.5436 7.7583 10.5418 H 0 0 0 0 0 0 -6.9937 9.3766 9.7130 H 0 0 0 0 0 0 -6.9696 7.9952 10.7827 H 0 0 0 0 0 0 -7.7537 7.3792 8.4986 H 0 0 0 0 0 0 -6.3054 6.5004 8.9129 H 0 0 0 0 0 0 -3.5830 3.3862 3.0076 H 0 0 0 0 0 0 -3.2458 2.3668 0.7839 H 0 0 0 0 0 0 0.7273 1.1408 1.9597 H 0 0 0 0 0 0 0.3808 2.1734 4.1770 H 0 0 0 0 0 0 -1.9419 1.2019 -0.7421 H 0 0 0 0 0 0 0.0940 -0.7164 0.4872 H 0 0 0 0 0 0 -1.6500 -0.9516 0.4372 H 0 0 0 0 0 0 -0.7236 -0.9227 -1.0585 H 0 0 0 0 0 0 0.2159 1.3245 -1.9372 H 0 0 0 0 0 0 -0.0811 2.8033 -1.0309 H 0 0 0 0 0 0 1.0685 1.6164 -0.4244 H 0 0 0 0 0 0 -7.3451 6.5959 6.1324 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC02737965 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > -31.1684 > 0.000107465 > 1 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > ZINC02737965-171 $$$$ ZINC02738262 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 6.5668 5.6951 2.9800 C 0 0 0 0 0 0 5.1252 5.6154 2.5966 C 0 0 0 0 0 0 4.3125 6.6076 2.0819 C 0 0 0 0 0 0 3.0209 6.1459 1.8045 N 0 0 0 0 0 0 2.8524 4.8505 2.0837 C 0 0 0 0 0 0 4.2769 4.0964 2.7637 S 0 0 0 0 0 0 1.6459 4.1441 1.9096 N 0 0 0 0 0 0 0.6232 4.3711 1.0759 C 0 0 0 0 0 0 0.5442 5.3592 0.3407 O 0 0 0 0 0 0 -0.5431 3.3476 1.1428 C 0 0 1 0 0 0 -0.7977 3.2896 2.2021 H 0 0 0 0 0 0 -1.8208 3.8383 0.4098 C 0 0 0 0 0 0 -1.7219 3.7229 -1.1266 C 0 0 0 0 0 0 -1.3436 2.3009 -1.5688 C 0 0 0 0 0 0 -0.0634 1.8137 -0.8683 C 0 0 0 0 0 0 -0.2121 1.8927 0.6693 C 0 0 1 0 0 0 -1.0612 1.2667 0.9416 H 0 0 0 0 0 0 0.9694 1.2312 1.4106 C 0 0 0 0 0 0 1.2098 1.6330 2.5730 O 0 0 0 0 0 0 4.6269 8.0150 1.8004 C 0 0 0 0 0 0 5.4704 8.7587 2.6542 C 0 0 0 0 0 0 5.7708 10.1057 2.3710 C 0 0 0 0 0 0 5.2264 10.7285 1.2293 C 0 0 0 0 0 0 4.3792 9.9931 0.3749 C 0 0 0 0 0 0 4.0812 8.6468 0.6617 C 0 0 0 0 0 0 5.5457 12.1822 0.9275 C 0 0 0 0 0 0 4.7804 13.1763 1.8255 C 0 0 0 0 0 0 5.2646 14.6148 1.5894 C 0 0 0 0 0 0 3.2561 13.0767 1.6443 C 0 0 0 0 0 0 6.6757 6.0556 4.0024 H 0 0 0 0 0 0 7.0399 4.7148 2.9180 H 0 0 0 0 0 0 7.1119 6.3664 2.3162 H 0 0 0 0 0 0 1.5977 3.2042 2.3378 H 0 0 0 0 0 0 -2.0392 4.8706 0.6865 H 0 0 0 0 0 0 -2.6711 3.2517 0.7575 H 0 0 0 0 0 0 -0.9788 4.4252 -1.5054 H 0 0 0 0 0 0 -2.6691 4.0133 -1.5805 H 0 0 0 0 0 0 -1.2071 2.2704 -2.6500 H 0 0 0 0 0 0 -2.1614 1.6168 -1.3402 H 0 0 0 0 0 0 0.1478 0.7887 -1.1767 H 0 0 0 0 0 0 0.7940 2.4085 -1.1857 H 0 0 0 0 0 0 5.8786 8.2986 3.5407 H 0 0 0 0 0 0 6.4138 10.6606 3.0380 H 0 0 0 0 0 0 3.9451 10.4558 -0.4992 H 0 0 0 0 0 0 3.4246 8.0893 0.0075 H 0 0 0 0 0 0 6.6205 12.3200 1.0520 H 0 0 0 0 0 0 5.3373 12.3883 -0.1233 H 0 0 0 0 0 0 5.0042 12.9274 2.8641 H 0 0 0 0 0 0 5.0712 14.9354 0.5652 H 0 0 0 0 0 0 4.7611 15.3142 2.2575 H 0 0 0 0 0 0 6.3363 14.7048 1.7698 H 0 0 0 0 0 0 2.9628 13.2816 0.6144 H 0 0 0 0 0 0 2.8893 12.0816 1.8999 H 0 0 0 0 0 0 2.7341 13.7852 2.2877 H 0 0 0 0 0 0 1.6308 0.3574 0.8154 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02738262 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > -24.1792 > 8.00595e-05 > 1 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > ZINC02738262-172 $$$$ ZINC02738263 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.8861 5.4695 5.2851 C 0 0 0 0 0 0 -2.2283 4.8155 5.3299 C 0 0 0 0 0 0 -2.6887 3.7419 4.5917 C 0 0 0 0 0 0 -3.9955 3.3780 4.9374 N 0 0 0 0 0 0 -4.5205 4.1334 5.9012 C 0 0 0 0 0 0 -3.4311 5.3983 6.4554 S 0 0 0 0 0 0 -5.8276 3.8697 6.3603 N 0 0 0 0 0 0 -6.5622 4.5625 7.2406 C 0 0 0 0 0 0 -6.1818 5.6112 7.7695 O 0 0 0 0 0 0 -7.9937 4.0384 7.5125 C 0 0 2 0 0 0 -8.4200 3.7852 6.5403 H 0 0 0 0 0 0 -8.8839 5.1560 8.1165 C 0 0 0 0 0 0 -10.3205 4.6826 8.3801 C 0 0 0 0 0 0 -10.3229 3.4685 9.3160 C 0 0 0 0 0 0 -9.4868 2.3259 8.7221 C 0 0 0 0 0 0 -8.0355 2.7549 8.4039 C 0 0 1 0 0 0 -7.5203 2.9686 9.3409 H 0 0 0 0 0 0 -7.3233 1.5479 7.7669 C 0 0 0 0 0 0 -7.1651 1.5523 6.5239 O 0 0 0 0 0 0 -2.0025 2.9722 3.5455 C 0 0 0 0 0 0 -2.1821 1.5743 3.4641 C 0 0 0 0 0 0 -1.5253 0.8225 2.4708 C 0 0 0 0 0 0 -0.6808 1.4626 1.5404 C 0 0 0 0 0 0 -0.5002 2.8590 1.6129 C 0 0 0 0 0 0 -1.1589 3.6076 2.6083 C 0 0 0 0 0 0 0.0240 0.6563 0.4636 C 0 0 0 0 0 0 -0.6185 0.8044 -0.9313 C 0 0 0 0 0 0 0.2299 0.1047 -2.0037 C 0 0 0 0 0 0 -2.0696 0.2952 -0.9652 C 0 0 0 0 0 0 -0.8520 6.2293 4.5049 H 0 0 0 0 0 0 -0.6570 5.9529 6.2350 H 0 0 0 0 0 0 -0.1013 4.7384 5.0899 H 0 0 0 0 0 0 -6.2404 2.9603 6.1101 H 0 0 0 0 0 0 -8.4481 5.5040 9.0544 H 0 0 0 0 0 0 -8.8989 6.0182 7.4487 H 0 0 0 0 0 0 -10.8015 4.4227 7.4362 H 0 0 0 0 0 0 -10.9046 5.4923 8.8177 H 0 0 0 0 0 0 -11.3443 3.1286 9.4882 H 0 0 0 0 0 0 -9.9180 3.7485 10.2893 H 0 0 0 0 0 0 -9.9624 1.9614 7.8100 H 0 0 0 0 0 0 -9.4728 1.4804 9.4119 H 0 0 0 0 0 0 -2.8342 1.0781 4.1705 H 0 0 0 0 0 0 -1.6839 -0.2451 2.4257 H 0 0 0 0 0 0 0.1370 3.3619 0.9007 H 0 0 0 0 0 0 -1.0270 4.6778 2.6429 H 0 0 0 0 0 0 0.0485 -0.3945 0.7558 H 0 0 0 0 0 0 1.0645 0.9819 0.4306 H 0 0 0 0 0 0 -0.6378 1.8670 -1.1782 H 0 0 0 0 0 0 0.2927 -0.9687 -1.8216 H 0 0 0 0 0 0 -0.1951 0.2488 -2.9975 H 0 0 0 0 0 0 1.2462 0.4994 -2.0225 H 0 0 0 0 0 0 -2.1288 -0.7590 -0.6933 H 0 0 0 0 0 0 -2.7025 0.8501 -0.2712 H 0 0 0 0 0 0 -2.5062 0.4093 -1.9576 H 0 0 0 0 0 0 -6.9591 0.6372 8.5370 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02738263 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > -25.2086 > 8.13592e-05 > 1 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > ZINC02738263-173 $$$$ ZINC02738264 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -7.2548 -2.5261 1.3091 C 0 0 0 0 0 0 -5.7880 -2.4961 1.0283 C 0 0 0 0 0 0 -4.9637 -3.5320 0.6315 C 0 0 0 0 0 0 -3.6448 -3.1124 0.4244 N 0 0 0 0 0 0 -3.4675 -1.8061 0.6397 C 0 0 0 0 0 0 -4.9187 -0.9864 1.1709 S 0 0 0 0 0 0 -2.2338 -1.1378 0.5168 N 0 0 0 0 0 0 -1.1746 -1.4192 -0.2514 C 0 0 0 0 0 0 -1.0977 -2.4059 -0.9892 O 0 0 0 0 0 0 0.0234 -0.4452 -0.1272 C 0 0 1 0 0 0 0.1837 -0.2908 0.9411 H 0 0 0 0 0 0 1.3167 -1.0905 -0.6891 C 0 0 0 0 0 0 2.5368 -0.1676 -0.5587 C 0 0 0 0 0 0 2.2815 1.1654 -1.2712 C 0 0 0 0 0 0 1.0319 1.8530 -0.7029 C 0 0 0 0 0 0 -0.2260 0.9565 -0.7792 C 0 0 2 0 0 0 -0.4816 0.8044 -1.8284 H 0 0 0 0 0 0 -1.3943 1.7396 -0.1482 C 0 0 0 0 0 0 -1.7788 1.4060 0.9976 O 0 0 0 0 0 0 -5.2900 -4.9470 0.4080 C 0 0 0 0 0 0 -6.2076 -5.6240 1.2406 C 0 0 0 0 0 0 -6.5185 -6.9791 1.0130 C 0 0 0 0 0 0 -5.9107 -7.6769 -0.0508 C 0 0 0 0 0 0 -4.9897 -7.0081 -0.8833 C 0 0 0 0 0 0 -4.6815 -5.6534 -0.6522 C 0 0 0 0 0 0 -6.2417 -9.1392 -0.2923 C 0 0 0 0 0 0 -5.5637 -10.0944 0.7118 C 0 0 0 0 0 0 -6.0635 -11.5345 0.5232 C 0 0 0 0 0 0 -4.0287 -10.0345 0.6333 C 0 0 0 0 0 0 -7.4453 -2.8242 2.3397 H 0 0 0 0 0 0 -7.6997 -1.5425 1.1570 H 0 0 0 0 0 0 -7.7660 -3.2248 0.6466 H 0 0 0 0 0 0 -2.1852 -0.1793 0.9011 H 0 0 0 0 0 0 1.5129 -2.0327 -0.1756 H 0 0 0 0 0 0 1.1721 -1.3418 -1.7411 H 0 0 0 0 0 0 2.7517 0.0116 0.4955 H 0 0 0 0 0 0 3.4169 -0.6535 -0.9803 H 0 0 0 0 0 0 3.1459 1.8208 -1.1632 H 0 0 0 0 0 0 2.1494 0.9956 -2.3406 H 0 0 0 0 0 0 0.8475 2.7853 -1.2395 H 0 0 0 0 0 0 1.2105 2.1348 0.3361 H 0 0 0 0 0 0 -6.6657 -5.1058 2.0688 H 0 0 0 0 0 0 -7.2188 -7.4824 1.6631 H 0 0 0 0 0 0 -4.5071 -7.5285 -1.6974 H 0 0 0 0 0 0 -3.9688 -5.1470 -1.2890 H 0 0 0 0 0 0 -7.3256 -9.2491 -0.2365 H 0 0 0 0 0 0 -5.9658 -9.4094 -1.3125 H 0 0 0 0 0 0 -5.8532 -9.7819 1.7164 H 0 0 0 0 0 0 -5.8069 -11.9172 -0.4652 H 0 0 0 0 0 0 -5.6238 -12.2038 1.2633 H 0 0 0 0 0 0 -7.1469 -11.5936 0.6323 H 0 0 0 0 0 0 -3.6576 -9.0335 0.8579 H 0 0 0 0 0 0 -3.5690 -10.7146 1.3507 H 0 0 0 0 0 0 -3.6695 -10.3039 -0.3602 H 0 0 0 0 0 0 -1.8881 2.6618 -0.8261 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02738264 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > -23.553 > 0.00011422 > 1 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > ZINC02738264-174 $$$$ ZINC02738265 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.5220 5.2145 5.5597 C 0 0 0 0 0 0 -1.9415 4.7733 5.4132 C 0 0 0 0 0 0 -2.4709 3.8527 4.5290 C 0 0 0 0 0 0 -3.8457 3.6649 4.7137 N 0 0 0 0 0 0 -4.3560 4.4051 5.6971 C 0 0 0 0 0 0 -3.1603 5.4318 6.4782 S 0 0 0 0 0 0 -5.7275 4.3025 6.0092 N 0 0 0 0 0 0 -6.4503 5.0479 6.8561 C 0 0 0 0 0 0 -5.9972 6.0399 7.4341 O 0 0 0 0 0 0 -7.9551 4.6899 6.9913 C 0 0 2 0 0 0 -8.3177 4.6246 5.9642 H 0 0 0 0 0 0 -8.7845 5.8076 7.6804 C 0 0 0 0 0 0 -8.5892 5.8549 9.2116 C 0 0 0 0 0 0 -8.8516 4.4884 9.8638 C 0 0 0 0 0 0 -8.0149 3.3780 9.2050 C 0 0 0 0 0 0 -8.2754 3.3252 7.6814 C 0 0 2 0 0 0 -9.3397 3.1372 7.5438 H 0 0 0 0 0 0 -7.6092 2.1102 7.0061 C 0 0 0 0 0 0 -7.3821 2.2038 5.7781 O 0 0 0 0 0 0 -1.7955 3.0817 3.4767 C 0 0 0 0 0 0 -2.1657 1.7409 3.2352 C 0 0 0 0 0 0 -1.5220 0.9875 2.2346 C 0 0 0 0 0 0 -0.4990 1.5686 1.4577 C 0 0 0 0 0 0 -0.1269 2.9088 1.6903 C 0 0 0 0 0 0 -0.7736 3.6594 2.6920 C 0 0 0 0 0 0 0.1892 0.7551 0.3757 C 0 0 0 0 0 0 -0.6664 0.5803 -0.8961 C 0 0 0 0 0 0 -0.9890 1.9216 -1.5765 C 0 0 0 0 0 0 0.0076 -0.3843 -1.8834 C 0 0 0 0 0 0 -0.2958 6.0256 4.8682 H 0 0 0 0 0 0 -0.3280 5.5715 6.5712 H 0 0 0 0 0 0 0.1654 4.3914 5.3633 H 0 0 0 0 0 0 -6.2288 3.4753 5.6545 H 0 0 0 0 0 0 -8.5381 6.7786 7.2488 H 0 0 0 0 0 0 -9.8397 5.6450 7.4610 H 0 0 0 0 0 0 -9.2500 6.6055 9.6449 H 0 0 0 0 0 0 -7.5744 6.1751 9.4486 H 0 0 0 0 0 0 -9.9098 4.2396 9.7781 H 0 0 0 0 0 0 -8.6296 4.5347 10.9301 H 0 0 0 0 0 0 -8.2615 2.4196 9.6643 H 0 0 0 0 0 0 -6.9524 3.5389 9.3915 H 0 0 0 0 0 0 -2.9542 1.2909 3.8238 H 0 0 0 0 0 0 -1.8249 -0.0355 2.0655 H 0 0 0 0 0 0 0.6473 3.3702 1.0953 H 0 0 0 0 0 0 -0.4933 4.6894 2.8486 H 0 0 0 0 0 0 0.4299 -0.2218 0.7975 H 0 0 0 0 0 0 1.1450 1.2172 0.1258 H 0 0 0 0 0 0 -1.6138 0.1270 -0.5994 H 0 0 0 0 0 0 -0.0811 2.4487 -1.8702 H 0 0 0 0 0 0 -1.5950 1.7743 -2.4707 H 0 0 0 0 0 0 -1.5537 2.5773 -0.9123 H 0 0 0 0 0 0 0.1875 -1.3564 -1.4231 H 0 0 0 0 0 0 -0.6187 -0.5502 -2.7605 H 0 0 0 0 0 0 0.9666 0.0045 -2.2273 H 0 0 0 0 0 0 -7.3274 1.1197 7.7105 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02738265 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > -25.8083 > 8.69553e-05 > 1 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > ZINC02738265-175 $$$$ ZINC02739067 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.0875 -3.3203 1.2658 C 0 0 0 0 0 0 -1.9974 -3.3730 0.1862 C 0 0 0 0 0 0 -0.8212 -2.4100 0.4439 C 0 0 1 0 0 0 -0.4228 -2.6132 1.4394 H 0 0 0 0 0 0 0.3296 -2.6587 -0.5552 C 0 0 0 0 0 0 1.5629 -1.7685 -0.2969 C 0 0 0 0 0 0 1.2052 -0.3359 0.0146 C 0 0 0 0 0 0 -0.0847 0.0013 0.3313 C 0 0 0 0 0 0 -0.2450 1.6894 0.6887 S 0 0 0 0 0 0 1.4442 1.9769 0.3731 C 0 0 0 0 0 0 2.1063 0.7892 0.0795 C 0 0 0 0 0 0 3.5589 0.6655 -0.1328 C 0 0 0 0 0 0 4.1022 -0.2184 -0.8035 O 0 0 0 0 0 0 4.2825 1.5764 0.5457 O 0 0 0 0 0 0 5.6825 1.6418 0.3608 C 0 0 0 0 0 0 1.8852 3.2566 0.4712 N 0 0 0 0 0 0 2.4917 3.9718 -0.4861 C 0 0 0 0 0 0 2.8897 3.4696 -1.5427 O 0 0 0 0 0 0 2.7964 5.4544 -0.1588 C 0 0 1 0 0 0 3.1878 5.4639 0.8598 H 0 0 0 0 0 0 3.9173 6.0029 -1.0848 C 0 0 0 0 0 0 4.1325 7.4981 -0.9490 C 0 0 0 0 0 0 3.2483 8.3201 -0.3635 C 0 0 0 0 0 0 1.9403 7.8450 0.2398 C 0 0 0 0 0 0 1.5566 6.4039 -0.1775 C 0 0 2 0 0 0 1.1686 6.4256 -1.1964 H 0 0 0 0 0 0 0.4001 5.9535 0.7321 C 0 0 0 0 0 0 0.6867 5.2654 1.7396 O 0 0 0 0 0 0 -1.2507 -0.9270 0.4041 C 0 0 0 0 0 0 -2.6746 -3.5227 2.2544 H 0 0 0 0 0 0 -3.5733 -2.3449 1.2985 H 0 0 0 0 0 0 -3.8614 -4.0630 1.0710 H 0 0 0 0 0 0 -2.4395 -3.1654 -0.7893 H 0 0 0 0 0 0 -1.6180 -4.3941 0.1338 H 0 0 0 0 0 0 0.6308 -3.7065 -0.5523 H 0 0 0 0 0 0 -0.0396 -2.4502 -1.5605 H 0 0 0 0 0 0 2.1364 -2.1817 0.5332 H 0 0 0 0 0 0 2.2092 -1.8257 -1.1725 H 0 0 0 0 0 0 6.1592 0.7067 0.6566 H 0 0 0 0 0 0 5.9226 1.8437 -0.6839 H 0 0 0 0 0 0 6.0973 2.4464 0.9673 H 0 0 0 0 0 0 1.4141 3.8734 1.1547 H 0 0 0 0 0 0 4.8531 5.4870 -0.8691 H 0 0 0 0 0 0 3.6829 5.8071 -2.1321 H 0 0 0 0 0 0 5.0404 7.8988 -1.3738 H 0 0 0 0 0 0 3.4574 9.3768 -0.2899 H 0 0 0 0 0 0 2.0230 7.9164 1.3257 H 0 0 0 0 0 0 1.1408 8.5258 -0.0552 H 0 0 0 0 0 0 -1.8541 -0.6843 1.2792 H 0 0 0 0 0 0 -1.8849 -0.7476 -0.4646 H 0 0 0 0 0 0 -0.7473 6.3282 0.4187 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC02739067 > 3_S_29_5_2_4 > 19_S_17_25_21_20 > 25_S_27_19_24_26 > -3.63376 > 8.45841e-05 > 1 > 3_S_29_5_2_4 > 19_S_17_25_21_20 > 25_S_27_19_24_26 > 3_S_29_5_2_4 > 19_S_17_25_21_20 > 25_S_27_19_24_26 > ZINC02739067-176 $$$$ ZINC02740539 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.6838 -11.0490 -2.0054 C 0 0 0 0 0 0 1.2550 -10.6363 -2.4189 C 0 0 0 0 0 0 0.2919 -10.9766 -1.2614 C 0 0 0 0 0 0 0.8292 -11.4983 -3.6273 C 0 0 0 0 0 0 1.1562 -9.1144 -2.7783 C 0 0 2 0 0 0 0.1451 -8.9452 -3.1534 H 0 0 0 0 0 0 2.1055 -8.6626 -3.9205 C 0 0 0 0 0 0 1.8568 -7.2112 -4.3798 C 0 0 0 0 0 0 1.6676 -6.2561 -3.2300 C 0 0 0 0 0 0 1.4193 -6.7270 -1.9691 C 0 0 0 0 0 0 1.2039 -5.4373 -0.8309 S 0 0 0 0 0 0 1.4568 -4.2160 -2.0643 C 0 0 0 0 0 0 1.6640 -4.8175 -3.2972 C 0 0 0 0 0 0 1.8513 -4.0752 -4.5496 C 0 0 0 0 0 0 2.6342 -4.4026 -5.4472 O 0 0 0 0 0 0 1.0051 -3.0459 -4.6681 O 0 0 0 0 0 0 1.1454 -2.1363 -5.7446 C 0 0 0 0 0 0 1.5073 -2.8886 -1.7599 N 0 0 0 0 0 0 0.8537 -2.2150 -0.8018 C 0 0 0 0 0 0 -0.0540 -2.7154 -0.1301 O 0 0 0 0 0 0 1.3212 -0.7628 -0.5161 C 0 0 2 0 0 0 2.4080 -0.8125 -0.4322 H 0 0 0 0 0 0 0.7790 -0.2833 0.8606 C 0 0 0 0 0 0 1.0344 1.1849 1.1386 C 0 0 0 0 0 0 1.3780 2.0658 0.1878 C 0 0 0 0 0 0 1.5655 1.6889 -1.2683 C 0 0 0 0 0 0 1.0030 0.2903 -1.6270 C 0 0 1 0 0 0 -0.0814 0.3608 -1.7177 H 0 0 0 0 0 0 1.5469 -0.0654 -3.0207 C 0 0 0 0 0 0 2.5358 -0.8322 -3.0894 O 0 0 0 0 0 0 1.3138 -8.1598 -1.5655 C 0 0 0 0 0 0 3.0379 -10.4935 -1.1376 H 0 0 0 0 0 0 2.7267 -12.1067 -1.7439 H 0 0 0 0 0 0 3.4021 -10.8937 -2.8103 H 0 0 0 0 0 0 -0.7264 -10.6541 -1.4828 H 0 0 0 0 0 0 0.2591 -12.0496 -1.0699 H 0 0 0 0 0 0 0.5922 -10.5036 -0.3262 H 0 0 0 0 0 0 1.5297 -11.4233 -4.4581 H 0 0 0 0 0 0 0.7768 -12.5551 -3.3634 H 0 0 0 0 0 0 -0.1549 -11.2082 -3.9976 H 0 0 0 0 0 0 2.0376 -9.3127 -4.7903 H 0 0 0 0 0 0 3.1345 -8.7290 -3.5668 H 0 0 0 0 0 0 0.9718 -7.1824 -5.0161 H 0 0 0 0 0 0 2.6918 -6.9028 -5.0087 H 0 0 0 0 0 0 0.3491 -1.3934 -5.7060 H 0 0 0 0 0 0 2.0994 -1.6111 -5.6806 H 0 0 0 0 0 0 1.0892 -2.6482 -6.7053 H 0 0 0 0 0 0 2.0468 -2.2590 -2.3774 H 0 0 0 0 0 0 -0.2995 -0.4344 0.9244 H 0 0 0 0 0 0 1.2278 -0.8785 1.6562 H 0 0 0 0 0 0 0.9028 1.5160 2.1577 H 0 0 0 0 0 0 1.5530 3.0997 0.4452 H 0 0 0 0 0 0 2.6326 1.7382 -1.4921 H 0 0 0 0 0 0 1.0833 2.4388 -1.8966 H 0 0 0 0 0 0 0.4696 -8.2694 -0.8849 H 0 0 0 0 0 0 2.2049 -8.4132 -0.9934 H 0 0 0 0 0 0 0.9834 0.4588 -4.0030 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC02740539 > 5_R_2_31_7_6 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > -8.46389 > 0.000138249 > 1 > 5_R_2_31_7_6 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > 5_R_2_31_7_6 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > ZINC02740539-177 $$$$ ZINC02740908 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -3.4063 12.3606 1.1605 C 0 0 0 0 0 0 -4.0901 11.0098 1.4577 C 0 0 0 0 0 0 -5.3893 10.9194 0.6402 C 0 0 0 0 0 0 -4.4297 10.8545 2.9547 C 0 0 0 0 0 0 -3.3084 9.9103 0.9795 O 0 0 0 0 0 0 -2.0611 9.6013 1.4234 C 0 0 0 0 0 0 -1.4395 10.2073 2.2979 O 0 0 0 0 0 0 -1.4782 8.3679 0.7025 C 0 0 2 0 0 0 -2.3006 7.6527 0.6570 H 0 0 0 0 0 0 -0.3026 7.6950 1.4630 C 0 0 2 0 0 0 -0.3387 7.9655 2.5194 H 0 0 0 0 0 0 1.0007 8.1614 0.9920 N 0 0 0 0 0 0 1.2887 8.6334 -0.2231 C 0 0 0 0 0 0 2.4378 8.8689 -0.5691 O 0 0 0 0 0 0 0.2516 8.8401 -1.0460 N 0 0 0 0 0 0 -1.1110 8.7370 -0.7387 C 0 0 0 0 0 0 -2.0167 8.8788 -1.7234 C 0 0 0 0 0 0 -0.4607 6.1770 1.4322 C 0 0 0 0 0 0 0.2302 5.3703 0.5042 C 0 0 0 0 0 0 0.0245 3.9789 0.4837 C 0 0 0 0 0 0 -0.8784 3.3650 1.3869 C 0 0 0 0 0 0 -1.5675 4.1666 2.3261 C 0 0 0 0 0 0 -1.3531 5.5675 2.3377 C 0 0 0 0 0 0 -2.4321 3.5244 3.1882 O 0 0 0 0 0 0 -3.1195 4.2885 4.1641 C 0 0 0 0 0 0 -1.1339 2.0095 1.4066 O 0 0 0 0 0 0 -0.5222 1.1890 0.4107 C 0 0 0 0 0 0 -0.9917 -0.2649 0.5180 C 0 0 0 0 0 0 -0.2708 -1.0550 1.1685 O 0 0 0 0 0 0 -3.1432 12.4471 0.1059 H 0 0 0 0 0 0 -4.0619 13.1960 1.4070 H 0 0 0 0 0 0 -2.4918 12.4939 1.7386 H 0 0 0 0 0 0 -5.8954 9.9672 0.8042 H 0 0 0 0 0 0 -6.0869 11.7131 0.9092 H 0 0 0 0 0 0 -5.1916 11.0030 -0.4291 H 0 0 0 0 0 0 -3.5464 10.9411 3.5876 H 0 0 0 0 0 0 -5.1300 11.6238 3.2808 H 0 0 0 0 0 0 -4.8863 9.8855 3.1585 H 0 0 0 0 0 0 1.7904 8.0166 1.6009 H 0 0 0 0 0 0 0.4994 9.1360 -1.9766 H 0 0 0 0 0 0 -3.0734 8.7654 -1.5254 H 0 0 0 0 0 0 -1.7263 9.1016 -2.7398 H 0 0 0 0 0 0 0.9152 5.8024 -0.2093 H 0 0 0 0 0 0 0.5704 3.3970 -0.2424 H 0 0 0 0 0 0 -1.8765 6.1989 3.0375 H 0 0 0 0 0 0 -2.4250 4.7916 4.8379 H 0 0 0 0 0 0 -3.7782 5.0243 3.7015 H 0 0 0 0 0 0 -3.7389 3.6233 4.7654 H 0 0 0 0 0 0 0.5630 1.2107 0.5174 H 0 0 0 0 0 0 -0.7727 1.5495 -0.5877 H 0 0 0 0 0 0 -2.0353 -0.5787 -0.0981 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC02740908 > 8_R_6_16_10_9 > 10_S_12_18_8_11 > 22.3405 > 7.45341e-05 > 1 > 8_R_6_16_10_9 > 10_S_12_18_8_11 > 8_R_6_16_10_9 > 10_S_12_18_8_11 > ZINC02740908-178 $$$$ ZINC02741299 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -1.4145 11.6779 0.5144 C 0 0 0 0 0 0 -0.8618 10.2408 0.4990 C 0 0 0 0 0 0 0.5980 10.0472 -0.0110 C 0 0 0 0 0 0 1.5332 10.9930 0.7804 C 0 0 0 0 0 0 0.6793 10.4199 -1.5091 C 0 0 0 0 0 0 1.0355 8.5563 0.2317 C 0 0 2 0 0 0 1.0669 8.4142 1.3136 H 0 0 0 0 0 0 2.4639 8.2012 -0.2695 C 0 0 0 0 0 0 2.9225 6.7962 0.1688 C 0 0 0 0 0 0 1.8730 5.7444 -0.0697 C 0 0 0 0 0 0 0.5697 6.1068 -0.2791 C 0 0 0 0 0 0 -0.4484 4.7290 -0.5537 S 0 0 0 0 0 0 0.8857 3.6273 -0.3443 C 0 0 0 0 0 0 2.0685 4.3173 -0.1220 C 0 0 0 0 0 0 3.3716 3.6596 0.0275 C 0 0 0 0 0 0 3.7743 2.7157 -0.6580 O 0 0 0 0 0 0 4.1263 4.2075 1.0018 O 0 0 0 0 0 0 5.3669 3.6109 1.3293 C 0 0 0 0 0 0 0.6293 2.2980 -0.4267 N 0 0 0 0 0 0 0.8789 1.3732 0.5102 C 0 0 0 0 0 0 1.5361 1.6070 1.5307 O 0 0 0 0 0 0 0.3723 -0.0568 0.2139 C 0 0 1 0 0 0 0.5635 -0.2407 -0.8447 H 0 0 0 0 0 0 1.1890 -1.1057 1.0110 C 0 0 0 0 0 0 0.7273 -2.5422 0.7255 C 0 0 0 0 0 0 -0.7640 -2.7025 1.0447 C 0 0 0 0 0 0 -1.6035 -1.7016 0.2369 C 0 0 0 0 0 0 -1.1598 -0.2379 0.4640 C 0 0 2 0 0 0 -1.3734 0.0356 1.4977 H 0 0 0 0 0 0 -2.0389 0.6643 -0.4235 C 0 0 0 0 0 0 -1.5354 1.1305 -1.4723 O 0 0 0 0 0 0 0.0259 7.4970 -0.2913 C 0 0 0 0 0 0 -1.3685 12.1464 -0.4677 H 0 0 0 0 0 0 -2.4618 11.6728 0.8171 H 0 0 0 0 0 0 -0.8860 12.3135 1.2240 H 0 0 0 0 0 0 -1.5430 9.6498 -0.1138 H 0 0 0 0 0 0 -0.9477 9.8354 1.5085 H 0 0 0 0 0 0 2.5696 10.9239 0.4564 H 0 0 0 0 0 0 1.2616 12.0395 0.6492 H 0 0 0 0 0 0 1.5055 10.7775 1.8491 H 0 0 0 0 0 0 0.0059 9.8178 -2.1183 H 0 0 0 0 0 0 0.4166 11.4631 -1.6799 H 0 0 0 0 0 0 1.6852 10.2918 -1.9071 H 0 0 0 0 0 0 2.4744 8.2321 -1.3591 H 0 0 0 0 0 0 3.2096 8.9177 0.0663 H 0 0 0 0 0 0 3.1707 6.8176 1.2304 H 0 0 0 0 0 0 3.8453 6.5461 -0.3552 H 0 0 0 0 0 0 5.2241 2.5779 1.6501 H 0 0 0 0 0 0 6.0414 3.6199 0.4723 H 0 0 0 0 0 0 5.8394 4.1590 2.1439 H 0 0 0 0 0 0 -0.1385 1.9954 -1.0484 H 0 0 0 0 0 0 2.2488 -1.0049 0.7738 H 0 0 0 0 0 0 1.0948 -0.9077 2.0799 H 0 0 0 0 0 0 1.3135 -3.2457 1.3169 H 0 0 0 0 0 0 0.9089 -2.7848 -0.3223 H 0 0 0 0 0 0 -0.9345 -2.5435 2.1102 H 0 0 0 0 0 0 -1.0882 -3.7196 0.8244 H 0 0 0 0 0 0 -2.6578 -1.8068 0.4983 H 0 0 0 0 0 0 -1.5322 -1.9378 -0.8261 H 0 0 0 0 0 0 -0.2731 7.7284 -1.3125 H 0 0 0 0 0 0 -0.8859 7.5141 0.3057 H 0 0 0 0 0 0 -3.2114 0.8569 -0.0440 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC02741299 > 6_R_3_32_8_7 > 22_S_20_28_24_23 > 28_S_30_22_27_29 > 3.7895 > 5.93581e-05 > 1 > 6_R_3_32_8_7 > 22_S_20_28_24_23 > 28_S_30_22_27_29 > 6_R_3_32_8_7 > 22_S_20_28_24_23 > 28_S_30_22_27_29 > ZINC02741299-179 $$$$ ZINC02747477 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.5485 5.5594 -1.7735 C 0 0 0 0 0 0 3.1936 4.9296 -1.3978 C 0 0 0 0 0 0 2.1762 5.1565 -2.5235 C 0 0 0 0 0 0 3.3151 3.5252 -1.2032 O 0 0 0 0 0 0 3.8490 3.0190 -0.0676 C 0 0 0 0 0 0 4.4296 3.7056 0.7783 O 0 0 0 0 0 0 3.7916 1.5562 -0.0316 C 0 0 0 0 0 0 4.9657 0.7292 0.1036 C 0 0 0 0 0 0 4.6562 -0.6132 0.1082 C 0 0 0 0 0 0 2.9443 -0.8706 -0.0388 S 0 0 0 0 0 0 2.6071 0.8449 -0.1036 C 0 0 0 0 0 0 1.3445 1.3569 -0.1451 N 0 0 0 0 0 0 0.1701 0.7517 -0.3918 C 0 0 0 0 0 0 0.0340 -0.4230 -0.7438 O 0 0 0 0 0 0 -1.0505 1.6530 -0.1754 C 0 0 2 0 0 0 -1.0415 1.9053 0.8876 H 0 0 0 0 0 0 -2.4617 1.0870 -0.5006 C 0 0 1 0 0 0 -2.8262 0.3064 0.1670 H 0 0 0 0 0 0 -3.2513 2.4049 -0.4563 C 0 0 0 0 0 0 -2.4499 3.0398 -1.6018 C 0 0 1 0 0 0 -2.7894 4.0256 -1.9224 H 0 0 0 0 0 0 -0.9992 2.9516 -1.0467 C 0 0 1 0 0 0 -0.2965 2.8618 -1.8762 H 0 0 0 0 0 0 -0.5230 4.1371 -0.2000 C 0 0 0 0 0 0 0.5575 3.9519 0.4074 O 0 0 0 0 0 0 -2.5811 1.9380 -2.6344 C 0 0 0 0 0 0 -2.5721 0.7741 -1.9807 C 0 0 0 0 0 0 5.5573 -1.7989 0.2629 C 0 0 0 0 0 0 6.6879 -1.5687 1.2736 C 0 0 0 0 0 0 7.8720 -0.7728 0.6988 C 0 0 0 0 0 0 7.4860 0.3598 -0.2703 C 0 0 0 0 0 0 6.3689 1.2862 0.2374 C 0 0 0 0 0 0 4.4364 6.6261 -1.9668 H 0 0 0 0 0 0 5.2778 5.4531 -0.9710 H 0 0 0 0 0 0 4.9640 5.0963 -2.6682 H 0 0 0 0 0 0 2.8105 5.3862 -0.4829 H 0 0 0 0 0 0 1.2161 4.7087 -2.2766 H 0 0 0 0 0 0 2.0008 6.2196 -2.6850 H 0 0 0 0 0 0 2.5119 4.7169 -3.4621 H 0 0 0 0 0 0 1.2284 2.3582 0.0739 H 0 0 0 0 0 0 -4.3092 2.2820 -0.6944 H 0 0 0 0 0 0 -3.1662 2.9494 0.4869 H 0 0 0 0 0 0 -2.6019 2.0985 -3.7015 H 0 0 0 0 0 0 -2.5828 -0.2226 -2.3958 H 0 0 0 0 0 0 5.9580 -2.0960 -0.7065 H 0 0 0 0 0 0 4.9601 -2.6448 0.6054 H 0 0 0 0 0 0 7.0626 -2.5318 1.6215 H 0 0 0 0 0 0 6.2852 -1.0710 2.1574 H 0 0 0 0 0 0 8.5408 -1.4556 0.1737 H 0 0 0 0 0 0 8.4532 -0.3650 1.5267 H 0 0 0 0 0 0 7.2103 -0.0409 -1.2468 H 0 0 0 0 0 0 8.3795 0.9596 -0.4460 H 0 0 0 0 0 0 6.4494 2.2118 -0.3329 H 0 0 0 0 0 0 6.5604 1.5684 1.2733 H 0 0 0 0 0 0 -1.1819 5.1968 -0.2136 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02747477 > 15_R_13_22_17_16 > 17_S_15_27_19_18 > 20_R_22_26_19_21 > 22_R_24_15_20_23 > 48.4661 > 8.23033e-05 > 1 > 15_R_13_22_17_16 > 17_S_15_27_19_18 > 20_R_22_26_19_21 > 22_R_24_15_20_23 > 15_R_13_22_17_16 > 17_S_15_27_19_18 > 20_R_22_26_19_21 > 22_R_24_15_20_23 > ZINC02747477-180 $$$$ ZINC02753605 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 2.4232 4.1001 -0.5332 C 0 0 0 0 0 0 2.2560 3.0366 0.5591 C 0 0 0 0 0 0 1.1273 2.0427 0.2521 C 0 0 0 0 0 0 0.9684 0.9875 1.3590 C 0 0 0 0 0 0 -0.1208 0.1171 1.0870 O 0 0 0 0 0 0 0.0498 -0.9877 0.3371 C 0 0 0 0 0 0 1.0777 -1.1985 -0.3139 O 0 0 0 0 0 0 -1.1436 -1.8458 0.3036 C 0 0 0 0 0 0 -1.5861 -2.5252 -0.8876 C 0 0 0 0 0 0 -2.7469 -3.2270 -0.6934 C 0 0 0 0 0 0 -3.3134 -3.1006 0.9394 S 0 0 0 0 0 0 -1.9605 -2.0836 1.4007 C 0 0 0 0 0 0 -1.7630 -1.6686 2.6833 N 0 0 0 0 0 0 -2.6454 -1.5124 3.6836 C 0 0 0 0 0 0 -3.8620 -1.6939 3.5911 O 0 0 0 0 0 0 -2.0150 -1.0721 5.0099 C 0 0 2 0 0 0 -1.3190 -1.8662 5.2876 H 0 0 0 0 0 0 -2.9789 -0.8081 6.1984 C 0 0 1 0 0 0 -3.8714 -1.4351 6.1995 H 0 0 0 0 0 0 -2.1695 -0.8848 7.5071 C 0 0 0 0 0 0 -1.2998 0.3862 7.4401 C 0 0 0 0 0 0 -1.7646 1.0598 6.1287 C 0 0 2 0 0 0 -1.5475 2.1272 6.0809 H 0 0 0 0 0 0 -3.2489 0.6947 6.1143 C 0 0 0 0 0 0 -1.2938 0.2932 4.8696 C 0 0 1 0 0 0 -1.6537 0.8348 3.9931 H 0 0 0 0 0 0 0.2173 0.1414 4.6617 C 0 0 0 0 0 0 0.5734 -0.8067 3.9233 O 0 0 0 0 0 0 -3.4846 -4.0073 -1.7288 C 0 0 0 0 0 0 -3.0532 -3.6060 -3.1485 C 0 0 0 0 0 0 -1.5209 -3.4906 -3.2499 C 0 0 0 0 0 0 -0.9331 -2.4712 -2.2497 C 0 0 0 0 0 0 3.2311 4.7881 -0.2830 H 0 0 0 0 0 0 2.6597 3.6434 -1.4945 H 0 0 0 0 0 0 1.5120 4.6867 -0.6534 H 0 0 0 0 0 0 2.0581 3.5237 1.5154 H 0 0 0 0 0 0 3.1930 2.4921 0.6844 H 0 0 0 0 0 0 1.3246 1.5475 -0.6989 H 0 0 0 0 0 0 0.1857 2.5804 0.1372 H 0 0 0 0 0 0 0.7688 1.4898 2.3051 H 0 0 0 0 0 0 1.8895 0.4201 1.5025 H 0 0 0 0 0 0 -0.8117 -1.3786 2.9536 H 0 0 0 0 0 0 -2.8296 -0.8534 8.3742 H 0 0 0 0 0 0 -1.5699 -1.7932 7.5769 H 0 0 0 0 0 0 -1.4938 1.0323 8.2962 H 0 0 0 0 0 0 -0.2321 0.1620 7.4350 H 0 0 0 0 0 0 -3.7616 0.9879 5.1961 H 0 0 0 0 0 0 -3.8009 1.0862 6.9701 H 0 0 0 0 0 0 -3.2894 -5.0686 -1.5722 H 0 0 0 0 0 0 -4.5597 -3.8691 -1.6092 H 0 0 0 0 0 0 -3.4407 -4.3185 -3.8770 H 0 0 0 0 0 0 -3.4925 -2.6383 -3.3947 H 0 0 0 0 0 0 -1.0928 -4.4710 -3.0368 H 0 0 0 0 0 0 -1.2149 -3.2380 -4.2652 H 0 0 0 0 0 0 0.1402 -2.6456 -2.1736 H 0 0 0 0 0 0 -1.0471 -1.4661 -2.6568 H 0 0 0 0 0 0 0.9739 1.0115 5.1394 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC02753605 > 16_R_14_25_18_17 > 18_S_16_24_20_19 > 22_R_25_24_21_23 > 25_R_27_16_22_26 > 34.5507 > 5.31748e-05 > 1 > 16_R_14_25_18_17 > 18_S_16_24_20_19 > 22_R_25_24_21_23 > 25_R_27_16_22_26 > 16_R_14_25_18_17 > 18_S_16_24_20_19 > 22_R_25_24_21_23 > 25_R_27_16_22_26 > ZINC02753605-181 $$$$ ZINC02753610 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -3.5763 -2.9952 -0.7480 C 0 0 0 0 0 0 -3.3867 -1.7563 -1.6345 C 0 0 0 0 0 0 -2.2547 -0.8225 -1.1618 C 0 0 2 0 0 0 -2.4439 -0.5541 -0.1209 H 0 0 0 0 0 0 -2.2539 0.4993 -1.9627 C 0 0 0 0 0 0 -1.1847 1.4971 -1.4735 C 0 0 0 0 0 0 0.1512 0.8434 -1.2346 C 0 0 0 0 0 0 0.2555 -0.5172 -1.1239 C 0 0 0 0 0 0 1.8913 -1.0157 -0.8316 S 0 0 0 0 0 0 2.4665 0.6414 -0.8419 C 0 0 0 0 0 0 1.4171 1.5115 -1.0933 C 0 0 0 0 0 0 1.5676 2.9686 -1.1937 C 0 0 0 0 0 0 0.7407 3.7829 -0.7716 O 0 0 0 0 0 0 2.6606 3.3324 -1.9059 O 0 0 0 0 0 0 3.0699 4.6909 -1.9919 C 0 0 0 0 0 0 4.5599 4.7059 -2.3604 C 0 0 0 0 0 0 2.2422 5.4443 -3.0488 C 0 0 0 0 0 0 3.7546 0.9827 -0.5672 N 0 0 0 0 0 0 4.8746 0.2455 -0.5767 C 0 0 0 0 0 0 4.9475 -0.9342 -0.9293 O 0 0 0 0 0 0 6.1277 1.0273 -0.1662 C 0 0 2 0 0 0 6.2000 1.8628 -0.8652 H 0 0 0 0 0 0 7.4727 0.2513 -0.1631 C 0 0 1 0 0 0 7.5349 -0.5427 -0.9082 H 0 0 0 0 0 0 8.6227 1.2717 -0.2526 C 0 0 0 0 0 0 8.5750 1.9516 1.1295 C 0 0 0 0 0 0 7.4407 1.1924 1.8574 C 0 0 2 0 0 0 7.4912 1.2628 2.9442 H 0 0 0 0 0 0 7.6133 -0.2153 1.2865 C 0 0 0 0 0 0 6.0366 1.5297 1.2978 C 0 0 1 0 0 0 5.3019 0.9513 1.8606 H 0 0 0 0 0 0 5.5639 2.9871 1.3876 C 0 0 0 0 0 0 4.5778 3.2803 0.6718 O 0 0 0 0 0 0 -0.8651 -1.4981 -1.2237 C 0 0 0 0 0 0 -4.4267 -3.5871 -1.0868 H 0 0 0 0 0 0 -2.6993 -3.6423 -0.7689 H 0 0 0 0 0 0 -3.7608 -2.7135 0.2892 H 0 0 0 0 0 0 -4.3250 -1.2004 -1.6490 H 0 0 0 0 0 0 -3.2054 -2.0679 -2.6641 H 0 0 0 0 0 0 -2.0592 0.2687 -3.0110 H 0 0 0 0 0 0 -3.2345 0.9749 -1.9304 H 0 0 0 0 0 0 -1.5237 1.9594 -0.5456 H 0 0 0 0 0 0 -1.0957 2.3076 -2.1975 H 0 0 0 0 0 0 2.9494 5.1662 -1.0164 H 0 0 0 0 0 0 4.7393 4.2220 -3.3200 H 0 0 0 0 0 0 4.9411 5.7250 -2.4136 H 0 0 0 0 0 0 5.1527 4.1805 -1.6121 H 0 0 0 0 0 0 2.5802 6.4763 -3.1403 H 0 0 0 0 0 0 2.3297 4.9724 -4.0273 H 0 0 0 0 0 0 1.1858 5.4714 -2.7827 H 0 0 0 0 0 0 3.9245 1.9453 -0.2362 H 0 0 0 0 0 0 9.5783 0.7681 -0.4003 H 0 0 0 0 0 0 8.4904 1.9830 -1.0686 H 0 0 0 0 0 0 9.5219 1.8256 1.6543 H 0 0 0 0 0 0 8.3820 3.0228 1.0592 H 0 0 0 0 0 0 6.8283 -0.9097 1.5919 H 0 0 0 0 0 0 8.5853 -0.6580 1.5089 H 0 0 0 0 0 0 -0.7601 -2.0402 -2.1639 H 0 0 0 0 0 0 -0.7713 -2.2399 -0.4301 H 0 0 0 0 0 0 6.1451 3.7631 2.1735 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC02753610 > 3_R_34_5_2_4 > 21_R_19_30_23_22 > 23_S_21_29_25_24 > 27_R_30_29_26_28 > 30_R_32_21_27_31 > 34.9146 > 5.6467e-05 > 1 > 3_R_34_5_2_4 > 21_R_19_30_23_22 > 23_S_21_29_25_24 > 27_R_30_29_26_28 > 30_R_32_21_27_31 > 3_R_34_5_2_4 > 21_R_19_30_23_22 > 23_S_21_29_25_24 > 27_R_30_29_26_28 > 30_R_32_21_27_31 > ZINC02753610-182 $$$$ ZINC02754188 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -9.5495 3.2253 1.3743 C 0 0 0 0 0 0 -8.2995 2.4991 0.9238 C 0 0 0 0 0 0 -7.7165 2.8007 -0.3241 C 0 0 0 0 0 0 -6.5463 2.1345 -0.7362 C 0 0 0 0 0 0 -5.9465 1.1676 0.0978 C 0 0 0 0 0 0 -6.5365 0.8612 1.3405 C 0 0 0 0 0 0 -7.7067 1.5265 1.7550 C 0 0 0 0 0 0 -4.7191 0.4850 -0.3157 C 0 0 0 0 0 0 -4.6240 -0.8594 -0.5576 C 0 0 0 0 0 0 -3.0307 -1.3232 -1.0635 S 0 0 0 0 0 0 -2.4438 0.3231 -0.9290 C 0 0 0 0 0 0 -3.4651 1.1655 -0.5240 C 0 0 0 0 0 0 -3.2376 2.6009 -0.3217 C 0 0 0 0 0 0 -2.5897 3.3074 -1.0968 O 0 0 0 0 0 0 -3.7691 3.0631 0.8290 O 0 0 0 0 0 0 -3.5716 4.4105 1.2343 C 0 0 0 0 0 0 -4.8187 4.8362 2.0188 C 0 0 0 0 0 0 -2.2921 4.5159 2.0784 C 0 0 0 0 0 0 -1.1553 0.6993 -1.1569 N 0 0 0 0 0 0 -0.0430 -0.0340 -1.3232 C 0 0 0 0 0 0 -0.0241 -1.2481 -1.5210 O 0 0 0 0 0 0 1.2736 0.7516 -1.3051 C 0 0 0 0 0 0 1.2234 1.9918 -0.3823 C 0 0 0 0 0 0 2.5760 2.7088 -0.2069 C 0 0 0 0 0 0 2.4646 3.9448 0.6923 C 0 0 0 0 0 0 1.3477 4.2217 1.1852 O 0 0 0 0 0 0 -10.1529 2.5939 2.0269 H 0 0 0 0 0 0 -9.2803 4.1289 1.9217 H 0 0 0 0 0 0 -10.1634 3.5103 0.5196 H 0 0 0 0 0 0 -8.1583 3.5467 -0.9685 H 0 0 0 0 0 0 -6.1004 2.3725 -1.6913 H 0 0 0 0 0 0 -6.0769 0.1261 1.9852 H 0 0 0 0 0 0 -8.1396 1.2913 2.7163 H 0 0 0 0 0 0 -5.4007 -1.6041 -0.4819 H 0 0 0 0 0 0 -3.4815 5.0614 0.3630 H 0 0 0 0 0 0 -4.9618 4.2109 2.9003 H 0 0 0 0 0 0 -4.7385 5.8719 2.3488 H 0 0 0 0 0 0 -5.7135 4.7494 1.4018 H 0 0 0 0 0 0 -1.4104 4.2297 1.5008 H 0 0 0 0 0 0 -2.1259 5.5370 2.4210 H 0 0 0 0 0 0 -2.3324 3.8696 2.9549 H 0 0 0 0 0 0 -0.9700 1.6907 -1.0640 H 0 0 0 0 0 0 2.0641 0.0796 -0.9697 H 0 0 0 0 0 0 1.5228 1.0471 -2.3241 H 0 0 0 0 0 0 0.5102 2.7199 -0.7729 H 0 0 0 0 0 0 0.8551 1.7023 0.6041 H 0 0 0 0 0 0 3.3121 2.0375 0.2337 H 0 0 0 0 0 0 2.9672 3.0302 -1.1714 H 0 0 0 0 0 0 3.5153 4.5954 0.8669 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 M CHG 1 49 -1 M END > ZINC02754188 > 0.352228 > 5.48014e-05 > 1 > ZINC02754188-183 $$$$ ZINC02755129 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.0741 15.4628 2.4815 C 0 0 0 0 0 0 5.0300 14.5451 1.7105 C 0 0 0 0 0 0 4.7247 13.0568 1.9350 C 0 0 0 0 0 0 5.6795 12.1341 1.1642 C 0 0 0 0 0 0 5.3634 10.6698 1.3966 C 0 0 0 0 0 0 4.4550 9.9986 0.5532 C 0 0 0 0 0 0 4.1563 8.6401 0.7747 C 0 0 0 0 0 0 4.7602 7.9338 1.8378 C 0 0 0 0 0 0 5.6621 8.6154 2.6839 C 0 0 0 0 0 0 5.9638 9.9742 2.4658 C 0 0 0 0 0 0 4.4448 6.5146 2.0508 C 0 0 0 0 0 0 5.2733 5.4851 2.4555 C 0 0 0 0 0 0 4.4168 3.9665 2.5793 S 0 0 0 0 0 0 2.9651 4.7739 2.0305 C 0 0 0 0 0 0 3.1336 6.0825 1.8215 N 0 0 0 0 0 0 1.7419 4.0905 1.8842 N 0 0 0 0 0 0 0.6765 4.3770 1.1257 C 0 0 0 0 0 0 0.5684 5.4085 0.4568 O 0 0 0 0 0 0 -0.4969 3.3621 1.1979 C 0 0 1 0 0 0 -0.6915 3.2421 2.2647 H 0 0 0 0 0 0 -1.8081 3.9081 0.5706 C 0 0 0 0 0 0 -1.7983 3.8855 -0.9730 C 0 0 0 0 0 0 -1.4638 2.4896 -1.5212 C 0 0 0 0 0 0 -0.1520 1.9490 -0.9262 C 0 0 0 0 0 0 -0.2118 1.9357 0.6194 C 0 0 1 0 0 0 -1.0518 1.3021 0.9020 H 0 0 0 0 0 0 1.0017 1.2197 1.2501 C 0 0 0 0 0 0 1.3128 1.5477 2.4188 O 0 0 0 0 0 0 6.7354 5.5278 2.7586 C 0 0 0 0 0 0 3.0399 15.3009 2.1758 H 0 0 0 0 0 0 4.1367 15.2851 3.5556 H 0 0 0 0 0 0 4.3123 16.5118 2.3038 H 0 0 0 0 0 0 6.0560 14.7584 2.0130 H 0 0 0 0 0 0 4.9680 14.7746 0.6458 H 0 0 0 0 0 0 3.6980 12.8442 1.6328 H 0 0 0 0 0 0 4.7835 12.8273 2.9999 H 0 0 0 0 0 0 6.7114 12.3267 1.4606 H 0 0 0 0 0 0 5.6240 12.3437 0.0951 H 0 0 0 0 0 0 3.9770 10.5194 -0.2635 H 0 0 0 0 0 0 3.4545 8.1305 0.1283 H 0 0 0 0 0 0 6.1148 8.0977 3.5153 H 0 0 0 0 0 0 6.6511 10.4807 3.1272 H 0 0 0 0 0 0 1.7063 3.1268 2.2571 H 0 0 0 0 0 0 -1.9972 4.9237 0.9211 H 0 0 0 0 0 0 -2.6445 3.3093 0.9308 H 0 0 0 0 0 0 -1.0693 4.6027 -1.3511 H 0 0 0 0 0 0 -2.7662 4.2116 -1.3533 H 0 0 0 0 0 0 -1.3896 2.5236 -2.6082 H 0 0 0 0 0 0 -2.2759 1.8004 -1.2873 H 0 0 0 0 0 0 0.0283 0.9428 -1.3074 H 0 0 0 0 0 0 0.6933 2.5542 -1.2562 H 0 0 0 0 0 0 6.9074 5.8237 3.7930 H 0 0 0 0 0 0 7.1916 4.5489 2.6097 H 0 0 0 0 0 0 7.2500 6.2336 2.1064 H 0 0 0 0 0 0 1.6172 0.3779 0.5662 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02755129 > 19_S_17_25_21_20 > 25_R_27_19_24_26 > -25.0482 > 8.70081e-05 > 1 > 19_S_17_25_21_20 > 25_R_27_19_24_26 > 19_S_17_25_21_20 > 25_R_27_19_24_26 > ZINC02755129-184 $$$$ ZINC02755130 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.4613 3.4120 -3.6709 C 0 0 0 0 0 0 4.8800 3.5764 -2.2618 C 0 0 0 0 0 0 3.7827 2.5469 -1.9546 C 0 0 0 0 0 0 3.1978 2.7090 -0.5443 C 0 0 0 0 0 0 2.1161 1.6862 -0.2579 C 0 0 0 0 0 0 0.7687 1.9797 -0.5505 C 0 0 0 0 0 0 -0.2357 1.0289 -0.2850 C 0 0 0 0 0 0 0.0909 -0.2271 0.2711 C 0 0 0 0 0 0 1.4422 -0.5127 0.5653 C 0 0 0 0 0 0 2.4500 0.4359 0.3013 C 0 0 0 0 0 0 -0.9666 -1.2121 0.5341 C 0 0 0 0 0 0 -0.9416 -2.5842 0.3725 C 0 0 0 0 0 0 -2.4557 -3.3241 0.8342 S 0 0 0 0 0 0 -3.0894 -1.7262 1.2070 C 0 0 0 0 0 0 -2.2002 -0.7534 1.0113 N 0 0 0 0 0 0 -4.3816 -1.4068 1.6730 N 0 0 0 0 0 0 -5.3755 -2.2350 2.0204 C 0 0 0 0 0 0 -5.2704 -3.4651 2.0155 O 0 0 0 0 0 0 -6.6775 -1.5757 2.5380 C 0 0 2 0 0 0 -6.3716 -0.7866 3.2271 H 0 0 0 0 0 0 -7.5190 -2.5880 3.3586 C 0 0 0 0 0 0 -8.8098 -1.9660 3.9101 C 0 0 0 0 0 0 -9.6639 -1.4009 2.7695 C 0 0 0 0 0 0 -8.8725 -0.3591 1.9659 C 0 0 0 0 0 0 -7.5423 -0.9210 1.4122 C 0 0 1 0 0 0 -7.7680 -1.6817 0.6642 H 0 0 0 0 0 0 -6.8220 0.2261 0.6807 C 0 0 0 0 0 0 -5.8686 0.7868 1.2696 O 0 0 0 0 0 0 0.1667 -3.4408 -0.1463 C 0 0 0 0 0 0 6.2358 4.1552 -3.8621 H 0 0 0 0 0 0 5.9077 2.4257 -3.8013 H 0 0 0 0 0 0 4.6898 3.5334 -4.4320 H 0 0 0 0 0 0 4.4759 4.5841 -2.1550 H 0 0 0 0 0 0 5.6824 3.4867 -1.5284 H 0 0 0 0 0 0 4.1850 1.5389 -2.0640 H 0 0 0 0 0 0 2.9802 2.6378 -2.6883 H 0 0 0 0 0 0 2.7807 3.7096 -0.4226 H 0 0 0 0 0 0 3.9851 2.6130 0.2044 H 0 0 0 0 0 0 0.4943 2.9334 -0.9775 H 0 0 0 0 0 0 -1.2687 1.2616 -0.5070 H 0 0 0 0 0 0 1.7070 -1.4601 1.0084 H 0 0 0 0 0 0 3.4782 0.2006 0.5331 H 0 0 0 0 0 0 -4.6727 -0.4208 1.6158 H 0 0 0 0 0 0 -7.7777 -3.4423 2.7309 H 0 0 0 0 0 0 -6.9222 -2.9837 4.1814 H 0 0 0 0 0 0 -8.5633 -1.1717 4.6159 H 0 0 0 0 0 0 -9.3759 -2.7144 4.4647 H 0 0 0 0 0 0 -10.5719 -0.9485 3.1683 H 0 0 0 0 0 0 -9.9809 -2.2077 2.1075 H 0 0 0 0 0 0 -8.6626 0.5063 2.5968 H 0 0 0 0 0 0 -9.4817 0.0122 1.1401 H 0 0 0 0 0 0 0.8556 -3.7087 0.6543 H 0 0 0 0 0 0 -0.2234 -4.3634 -0.5765 H 0 0 0 0 0 0 0.7272 -2.9250 -0.9262 H 0 0 0 0 0 0 -7.2470 0.5271 -0.4524 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02755130 > 19_R_17_25_21_20 > 25_R_27_19_24_26 > -26.0919 > 6.53557e-05 > 1 > 19_R_17_25_21_20 > 25_R_27_19_24_26 > 19_R_17_25_21_20 > 25_R_27_19_24_26 > ZINC02755130-185 $$$$ ZINC02755131 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -5.5601 -11.6998 3.5012 C 0 0 0 0 0 0 -6.0629 -11.2623 2.1206 C 0 0 0 0 0 0 -5.7329 -9.7941 1.8137 C 0 0 0 0 0 0 -6.2339 -9.3510 0.4318 C 0 0 0 0 0 0 -5.8986 -7.9003 0.1464 C 0 0 0 0 0 0 -4.6779 -7.5639 -0.4731 C 0 0 0 0 0 0 -4.3617 -6.2149 -0.7259 C 0 0 0 0 0 0 -5.2583 -5.1849 -0.3663 C 0 0 0 0 0 0 -6.4749 -5.5296 0.2624 C 0 0 0 0 0 0 -6.7954 -6.8777 0.5167 C 0 0 0 0 0 0 -4.9198 -3.7818 -0.6429 C 0 0 0 0 0 0 -5.7438 -2.7509 -1.0531 C 0 0 0 0 0 0 -4.8712 -1.2481 -1.2313 S 0 0 0 0 0 0 -3.3955 -2.0815 -0.7601 C 0 0 0 0 0 0 -3.5869 -3.3754 -0.5042 N 0 0 0 0 0 0 -2.1000 -1.5317 -0.6589 N 0 0 0 0 0 0 -1.6906 -0.2916 -0.9587 C 0 0 0 0 0 0 -2.4413 0.5867 -1.3937 O 0 0 0 0 0 0 -0.1742 -0.0077 -0.8230 C 0 0 1 0 0 0 0.3406 -0.8601 -1.2695 H 0 0 0 0 0 0 0.2272 1.2425 -1.6494 C 0 0 0 0 0 0 1.7293 1.5470 -1.5609 C 0 0 0 0 0 0 2.1512 1.7464 -0.1009 C 0 0 0 0 0 0 1.8109 0.5041 0.7345 C 0 0 0 0 0 0 0.3131 0.1262 0.6562 C 0 0 2 0 0 0 -0.2712 0.9079 1.1428 H 0 0 0 0 0 0 0.1157 -1.1589 1.4800 C 0 0 0 0 0 0 -0.0067 -2.2391 0.8568 O 0 0 0 0 0 0 -7.2061 -2.7898 -1.3558 C 0 0 0 0 0 0 -6.0108 -11.1011 4.2934 H 0 0 0 0 0 0 -5.8058 -12.7445 3.6933 H 0 0 0 0 0 0 -4.4774 -11.5939 3.5780 H 0 0 0 0 0 0 -7.1415 -11.4148 2.0654 H 0 0 0 0 0 0 -5.6207 -11.9038 1.3572 H 0 0 0 0 0 0 -4.6539 -9.6420 1.8706 H 0 0 0 0 0 0 -6.1719 -9.1523 2.5790 H 0 0 0 0 0 0 -7.3137 -9.4874 0.3607 H 0 0 0 0 0 0 -5.7939 -9.9766 -0.3460 H 0 0 0 0 0 0 -3.9726 -8.3342 -0.7484 H 0 0 0 0 0 0 -3.4197 -5.9625 -1.1923 H 0 0 0 0 0 0 -7.1596 -4.7544 0.5695 H 0 0 0 0 0 0 -7.7261 -7.1211 1.0076 H 0 0 0 0 0 0 -1.3806 -2.0969 -0.1858 H 0 0 0 0 0 0 -0.0574 1.1028 -2.6930 H 0 0 0 0 0 0 -0.3311 2.1103 -1.2944 H 0 0 0 0 0 0 2.2979 0.7271 -2.0015 H 0 0 0 0 0 0 1.9629 2.4392 -2.1420 H 0 0 0 0 0 0 3.2207 1.9494 -0.0429 H 0 0 0 0 0 0 1.6442 2.6169 0.3173 H 0 0 0 0 0 0 2.0894 0.6713 1.7764 H 0 0 0 0 0 0 2.4132 -0.3403 0.3948 H 0 0 0 0 0 0 -7.7918 -2.6510 -0.4473 H 0 0 0 0 0 0 -7.4802 -1.9997 -2.0549 H 0 0 0 0 0 0 -7.4878 -3.7417 -1.8061 H 0 0 0 0 0 0 0.1038 -1.0362 2.7209 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02755131 > 19_S_17_25_21_20 > 25_S_27_19_24_26 > -25.5894 > 6.04406e-05 > 1 > 19_S_17_25_21_20 > 25_S_27_19_24_26 > 19_S_17_25_21_20 > 25_S_27_19_24_26 > ZINC02755131-186 $$$$ ZINC02755132 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.6477 -0.0141 -3.4021 C 0 0 0 0 0 0 0.1067 -0.0411 -2.0677 C 0 0 0 0 0 0 -0.5918 0.7892 -0.9809 C 0 0 0 0 0 0 0.1601 0.7643 0.3575 C 0 0 0 0 0 0 -0.5436 1.5877 1.4182 C 0 0 0 0 0 0 -0.2473 2.9579 1.5673 C 0 0 0 0 0 0 -0.9093 3.7220 2.5487 C 0 0 0 0 0 0 -1.8726 3.1284 3.3936 C 0 0 0 0 0 0 -2.1695 1.7575 3.2324 C 0 0 0 0 0 0 -1.5103 0.9904 2.2524 C 0 0 0 0 0 0 -2.5626 3.9137 4.4256 C 0 0 0 0 0 0 -2.0642 4.9089 5.2446 C 0 0 0 0 0 0 -3.2895 5.5514 6.3119 S 0 0 0 0 0 0 -4.4434 4.4168 5.6227 C 0 0 0 0 0 0 -3.9180 3.6563 4.6631 N 0 0 0 0 0 0 -5.7970 4.2514 5.9827 N 0 0 0 0 0 0 -6.5386 4.9974 6.8126 C 0 0 0 0 0 0 -6.1292 6.0433 7.3245 O 0 0 0 0 0 0 -8.0149 4.5602 7.0134 C 0 0 2 0 0 0 -8.4019 4.4196 6.0029 H 0 0 0 0 0 0 -8.8895 5.6627 7.6701 C 0 0 0 0 0 0 -8.6540 5.8023 9.1899 C 0 0 0 0 0 0 -8.8156 4.4594 9.9192 C 0 0 0 0 0 0 -7.9332 3.3661 9.2921 C 0 0 0 0 0 0 -8.2333 3.2176 7.7822 C 0 0 2 0 0 0 -9.2880 2.9611 7.6880 H 0 0 0 0 0 0 -7.5152 2.0094 7.1493 C 0 0 0 0 0 0 -7.3291 2.0508 5.9115 O 0 0 0 0 0 0 -0.6700 5.4393 5.3232 C 0 0 0 0 0 0 -1.6556 -0.4161 -3.2930 H 0 0 0 0 0 0 -0.7335 1.0027 -3.7866 H 0 0 0 0 0 0 -0.1318 -0.6115 -4.1541 H 0 0 0 0 0 0 1.1203 0.3321 -2.2194 H 0 0 0 0 0 0 0.2052 -1.0742 -1.7315 H 0 0 0 0 0 0 -1.6057 0.4152 -0.8298 H 0 0 0 0 0 0 -0.6941 1.8218 -1.3176 H 0 0 0 0 0 0 0.2597 -0.2619 0.7136 H 0 0 0 0 0 0 1.1745 1.1433 0.2277 H 0 0 0 0 0 0 0.4816 3.4300 0.9253 H 0 0 0 0 0 0 -0.6868 4.7734 2.6433 H 0 0 0 0 0 0 -2.9139 1.2948 3.8667 H 0 0 0 0 0 0 -1.7583 -0.0555 2.1446 H 0 0 0 0 0 0 -6.2579 3.3789 5.6867 H 0 0 0 0 0 0 -8.7139 6.6222 7.1818 H 0 0 0 0 0 0 -9.9389 5.4276 7.4927 H 0 0 0 0 0 0 -9.3458 6.5351 9.6049 H 0 0 0 0 0 0 -7.6537 6.1931 9.3781 H 0 0 0 0 0 0 -9.8591 4.1452 9.8797 H 0 0 0 0 0 0 -8.5665 4.5748 10.9742 H 0 0 0 0 0 0 -8.1090 2.4207 9.8074 H 0 0 0 0 0 0 -6.8774 3.5982 9.4365 H 0 0 0 0 0 0 -0.5127 6.2243 4.5842 H 0 0 0 0 0 0 -0.4690 5.8603 6.3085 H 0 0 0 0 0 0 0.0595 4.6484 5.1479 H 0 0 0 0 0 0 -7.1548 1.0757 7.8942 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02755132 > 19_R_17_25_21_20 > 25_S_27_19_24_26 > -26.6863 > 7.81526e-05 > 1 > 19_R_17_25_21_20 > 25_S_27_19_24_26 > 19_R_17_25_21_20 > 25_S_27_19_24_26 > ZINC02755132-187 $$$$ ZINC02755223 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 7.1002 6.4199 -3.7399 C 0 0 0 0 0 0 6.6048 6.8940 -2.3686 C 0 0 0 0 0 0 5.2091 7.4575 -2.4312 C 0 0 0 0 0 0 4.9487 8.7824 -2.7042 C 0 0 0 0 0 0 3.2393 9.1219 -2.7103 S 0 0 0 0 0 0 2.8719 7.4664 -2.3429 C 0 0 0 0 0 0 4.0059 6.7008 -2.2108 C 0 0 0 0 0 0 3.9340 5.2375 -1.9095 C 0 0 0 0 0 0 4.6820 4.4109 -2.4277 O 0 0 0 0 0 0 3.0009 4.9277 -1.0064 N 0 0 0 0 0 0 2.6832 3.6005 -0.6897 N 0 0 0 0 0 0 1.4274 3.2910 -0.3658 C 0 0 0 0 0 0 0.4983 4.0983 -0.4745 O 0 0 0 0 0 0 1.2161 1.8685 0.1548 C 0 0 2 0 0 0 1.6864 1.1975 -0.5669 H 0 0 0 0 0 0 -0.2539 1.4286 0.3949 C 0 0 1 0 0 0 -0.9727 1.8618 -0.2987 H 0 0 0 0 0 0 -0.2806 -0.1116 0.4431 C 0 0 0 0 0 0 0.4457 -0.4296 1.7729 C 0 0 0 0 0 0 0.7429 0.9682 2.3649 C 0 0 1 0 0 0 0.9164 0.9689 3.4396 H 0 0 0 0 0 0 1.8428 1.7108 1.5699 C 0 0 1 0 0 0 1.9814 2.6860 2.0407 H 0 0 0 0 0 0 3.2420 1.0895 1.5338 C 0 0 0 0 0 0 3.9958 1.5065 0.6235 O 0 0 0 0 0 0 -0.4398 1.7377 1.8542 C 0 0 0 0 0 0 -1.3661 2.4814 2.4975 C 0 0 0 0 0 0 -2.4913 3.2084 1.7833 C 0 0 0 0 0 0 -1.3746 2.6786 4.0028 C 0 0 0 0 0 0 5.9299 9.8741 -2.9774 C 0 0 0 0 0 0 6.4555 5.6338 -4.1349 H 0 0 0 0 0 0 7.1120 7.2357 -4.4620 H 0 0 0 0 0 0 8.1094 6.0147 -3.6701 H 0 0 0 0 0 0 7.2966 7.6383 -1.9746 H 0 0 0 0 0 0 6.6533 6.0638 -1.6631 H 0 0 0 0 0 0 1.8421 7.1474 -2.2625 H 0 0 0 0 0 0 2.3410 5.5665 -0.5915 H 0 0 0 0 0 0 3.4846 2.9916 -0.4816 H 0 0 0 0 0 0 -1.3073 -0.4775 0.4730 H 0 0 0 0 0 0 0.2114 -0.5684 -0.4164 H 0 0 0 0 0 0 -0.2033 -0.9984 2.4388 H 0 0 0 0 0 0 1.3529 -1.0164 1.6220 H 0 0 0 0 0 0 -3.4569 2.8494 2.1384 H 0 0 0 0 0 0 -2.4265 4.2779 1.9829 H 0 0 0 0 0 0 -2.4610 3.0766 0.7037 H 0 0 0 0 0 0 -0.5661 2.1483 4.5021 H 0 0 0 0 0 0 -1.2710 3.7372 4.2401 H 0 0 0 0 0 0 -2.3149 2.3223 4.4227 H 0 0 0 0 0 0 6.5970 9.6008 -3.7946 H 0 0 0 0 0 0 5.4240 10.7988 -3.2550 H 0 0 0 0 0 0 6.5371 10.0762 -2.0952 H 0 0 0 0 0 0 3.5514 0.2704 2.4235 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC02755223 > 14_R_12_22_16_15 > 16_R_26_14_18_17 > 20_S_26_22_19_21 > 22_R_24_14_20_23 > -2.39304 > 0.000134357 > 1 > 14_R_12_22_16_15 > 16_R_26_14_18_17 > 20_S_26_22_19_21 > 22_R_24_14_20_23 > 14_R_12_22_16_15 > 16_R_26_14_18_17 > 20_S_26_22_19_21 > 22_R_24_14_20_23 > ZINC02755223-188 $$$$ ZINC02755708 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -3.0440 6.5286 7.0385 C 0 0 0 0 0 0 -2.2736 5.6165 6.2763 O 0 0 0 0 0 0 -2.8732 4.8481 5.3582 C 0 0 0 0 0 0 -4.0434 5.0190 5.0023 O 0 0 0 0 0 0 -1.9591 3.8599 4.7733 C 0 0 0 0 0 0 -1.8045 3.6521 3.3523 C 0 0 0 0 0 0 -0.8488 2.7036 3.0611 C 0 0 0 0 0 0 -0.1823 2.0115 4.5063 S 0 0 0 0 0 0 -1.1525 3.0354 5.5419 C 0 0 0 0 0 0 -1.1236 2.9259 6.9009 N 0 0 0 0 0 0 -0.1246 2.5256 7.7029 C 0 0 0 0 0 0 1.0169 2.2882 7.2958 O 0 0 0 0 0 0 -0.4796 2.3145 9.1994 C 0 0 1 0 0 0 -1.3599 1.6701 9.1987 H 0 0 0 0 0 0 0.6363 1.5603 9.9750 C 0 0 0 0 0 0 1.7733 2.4762 10.4075 C 0 0 0 0 0 0 1.6636 3.8160 10.4581 C 0 0 0 0 0 0 0.3889 4.5645 10.1010 C 0 0 0 0 0 0 -0.8278 3.6139 9.9900 C 0 0 1 0 0 0 -1.0862 3.3055 11.0026 H 0 0 0 0 0 0 -2.0891 4.3490 9.5009 C 0 0 0 0 0 0 -2.8731 3.7284 8.7464 O 0 0 0 0 0 0 -0.3408 2.2406 1.7284 C 0 0 0 0 0 0 -1.1069 1.0425 1.1385 C 0 0 0 0 0 0 -0.5262 0.5215 -0.1959 C 0 0 0 0 0 0 -1.0846 1.1449 -1.4979 C 0 0 0 0 0 0 -0.7349 2.6277 -1.7345 C 0 0 0 0 0 0 -1.8136 3.5842 -1.1990 C 0 0 0 0 0 0 -1.3061 5.0135 -0.9328 C 0 0 0 0 0 0 -2.1169 5.7995 0.1229 C 0 0 0 0 0 0 -1.7332 5.4902 1.5894 C 0 0 0 0 0 0 -2.5623 4.3790 2.2662 C 0 0 0 0 0 0 -3.5245 7.2680 6.3979 H 0 0 0 0 0 0 -3.8138 6.0038 7.6062 H 0 0 0 0 0 0 -2.4025 7.0526 7.7467 H 0 0 0 0 0 0 -1.9438 3.2517 7.4388 H 0 0 0 0 0 0 0.2184 1.0905 10.8649 H 0 0 0 0 0 0 1.0448 0.7527 9.3663 H 0 0 0 0 0 0 2.7024 2.0011 10.6831 H 0 0 0 0 0 0 2.5106 4.4177 10.7511 H 0 0 0 0 0 0 0.5419 5.0974 9.1615 H 0 0 0 0 0 0 0.1935 5.3219 10.8609 H 0 0 0 0 0 0 -0.3310 3.0721 1.0316 H 0 0 0 0 0 0 0.7079 1.9630 1.8398 H 0 0 0 0 0 0 -2.1673 1.2712 1.0330 H 0 0 0 0 0 0 -1.0569 0.2347 1.8701 H 0 0 0 0 0 0 -0.7378 -0.5476 -0.2430 H 0 0 0 0 0 0 0.5622 0.5929 -0.1820 H 0 0 0 0 0 0 -0.6696 0.5724 -2.3285 H 0 0 0 0 0 0 -2.1634 0.9937 -1.5578 H 0 0 0 0 0 0 0.2373 2.8395 -1.2880 H 0 0 0 0 0 0 -0.6143 2.8112 -2.8029 H 0 0 0 0 0 0 -2.6647 3.6118 -1.8804 H 0 0 0 0 0 0 -2.2061 3.1556 -0.2895 H 0 0 0 0 0 0 -0.2592 4.9966 -0.6274 H 0 0 0 0 0 0 -1.3203 5.5596 -1.8767 H 0 0 0 0 0 0 -1.9141 6.8584 -0.0429 H 0 0 0 0 0 0 -3.1899 5.6823 -0.0351 H 0 0 0 0 0 0 -0.6703 5.2530 1.6354 H 0 0 0 0 0 0 -1.8366 6.3919 2.1946 H 0 0 0 0 0 0 -3.4886 4.8169 2.6307 H 0 0 0 0 0 0 -2.9171 3.6463 1.5518 H 0 0 0 0 0 0 -2.2587 5.5272 9.8782 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 32 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 63 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 M CHG 1 63 -1 M END > ZINC02755708 > 13_S_11_19_15_14 > 19_R_21_13_18_20 > -3.16763 > 6.42379e-05 > 1 > 13_S_11_19_15_14 > 19_R_21_13_18_20 > 13_S_11_19_15_14 > 19_R_21_13_18_20 > ZINC02755708-189 $$$$ ZINC02755711 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -4.5865 4.9200 -4.0566 C 0 0 0 0 0 0 -3.9528 3.8486 -3.3824 O 0 0 0 0 0 0 -2.7604 4.0475 -2.8003 C 0 0 0 0 0 0 -2.3043 5.1796 -2.6113 O 0 0 0 0 0 0 -2.1261 2.8002 -2.3406 C 0 0 0 0 0 0 -1.3606 2.7086 -1.1171 C 0 0 0 0 0 0 -0.8647 1.4429 -0.9014 C 0 0 0 0 0 0 -1.3521 0.3481 -2.1535 S 0 0 0 0 0 0 -2.1978 1.6011 -3.0386 C 0 0 0 0 0 0 -2.7938 1.3829 -4.2488 N 0 0 0 0 0 0 -2.9800 0.2494 -4.9474 C 0 0 0 0 0 0 -2.6770 -0.8725 -4.5310 O 0 0 0 0 0 0 -3.7203 0.3938 -6.3041 C 0 0 2 0 0 0 -4.6215 0.9677 -6.0838 H 0 0 0 0 0 0 -4.1837 -0.9718 -6.8843 C 0 0 0 0 0 0 -3.0676 -1.7143 -7.6063 C 0 0 0 0 0 0 -1.9366 -1.1196 -8.0268 C 0 0 0 0 0 0 -1.6508 0.3618 -7.8379 C 0 0 0 0 0 0 -2.9157 1.1457 -7.4098 C 0 0 2 0 0 0 -3.5638 1.2100 -8.2833 H 0 0 0 0 0 0 -2.6012 2.6160 -7.0775 C 0 0 0 0 0 0 -3.3151 3.1732 -6.2132 O 0 0 0 0 0 0 -0.0223 0.9408 0.2287 C 0 0 0 0 0 0 -0.8128 0.6928 1.5300 C 0 0 0 0 0 0 -0.0188 0.9090 2.8396 C 0 0 0 0 0 0 -0.1120 2.3403 3.4158 C 0 0 0 0 0 0 0.8545 3.3513 2.7733 C 0 0 0 0 0 0 0.3876 4.8129 2.8695 C 0 0 0 0 0 0 1.0633 5.7188 1.8213 C 0 0 0 0 0 0 0.2905 5.9030 0.4935 C 0 0 0 0 0 0 0.1343 4.6593 -0.4112 C 0 0 0 0 0 0 -1.1443 3.8421 -0.1382 C 0 0 0 0 0 0 -4.8659 5.7099 -3.3594 H 0 0 0 0 0 0 -3.9276 5.3409 -4.8179 H 0 0 0 0 0 0 -5.4867 4.5609 -4.5545 H 0 0 0 0 0 0 -3.0760 2.2137 -4.7908 H 0 0 0 0 0 0 -4.5781 -1.6092 -6.0919 H 0 0 0 0 0 0 -5.0017 -0.8181 -7.5875 H 0 0 0 0 0 0 -3.2172 -2.7692 -7.7782 H 0 0 0 0 0 0 -1.1686 -1.7007 -8.5145 H 0 0 0 0 0 0 -1.2635 0.7744 -8.7702 H 0 0 0 0 0 0 -0.8611 0.4782 -7.0944 H 0 0 0 0 0 0 0.4542 0.0052 -0.0666 H 0 0 0 0 0 0 0.8121 1.6184 0.3653 H 0 0 0 0 0 0 -1.7050 1.3189 1.5519 H 0 0 0 0 0 0 -1.1976 -0.3273 1.4956 H 0 0 0 0 0 0 1.0198 0.5960 2.7253 H 0 0 0 0 0 0 -0.4442 0.2365 3.5856 H 0 0 0 0 0 0 0.0901 2.3115 4.4872 H 0 0 0 0 0 0 -1.1419 2.6879 3.3271 H 0 0 0 0 0 0 0.9859 3.1217 1.7270 H 0 0 0 0 0 0 1.8493 3.2442 3.2071 H 0 0 0 0 0 0 0.6113 5.1800 3.8718 H 0 0 0 0 0 0 -0.6949 4.8898 2.7614 H 0 0 0 0 0 0 2.0802 5.3775 1.6217 H 0 0 0 0 0 0 1.1762 6.7094 2.2637 H 0 0 0 0 0 0 0.8311 6.6537 -0.0847 H 0 0 0 0 0 0 -0.6865 6.3485 0.6848 H 0 0 0 0 0 0 1.0220 4.0293 -0.3648 H 0 0 0 0 0 0 0.0857 5.0045 -1.4450 H 0 0 0 0 0 0 -2.0048 4.5102 -0.1414 H 0 0 0 0 0 0 -1.1256 3.4557 0.8757 H 0 0 0 0 0 0 -1.6643 3.1689 -7.6882 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 32 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 63 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 M CHG 1 63 -1 M END > ZINC02755711 > 13_R_11_19_15_14 > 19_S_21_13_18_20 > -1.1511 > 6.42096e-05 > 1 > 13_R_11_19_15_14 > 19_S_21_13_18_20 > 13_R_11_19_15_14 > 19_S_21_13_18_20 > ZINC02755711-190 $$$$ ZINC02758377 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 4.9687 -2.2035 1.5123 C 0 0 0 0 0 0 3.5645 -1.9775 0.9448 C 0 0 0 0 0 0 3.3629 -0.5858 0.7841 O 0 0 0 0 0 0 2.2827 -0.1277 0.1257 C 0 0 0 0 0 0 1.4156 -0.8906 -0.3080 O 0 0 0 0 0 0 2.2306 1.3417 0.0158 C 0 0 0 0 0 0 3.3788 2.2232 -0.0166 C 0 0 0 0 0 0 3.0291 3.5467 -0.0951 C 0 0 0 0 0 0 1.3089 3.7493 -0.1595 S 0 0 0 0 0 0 1.0242 2.0217 -0.0710 C 0 0 0 0 0 0 -0.2215 1.4641 -0.0925 N 0 0 0 0 0 0 -1.4332 2.0315 0.0287 C 0 0 0 0 0 0 -1.6257 3.2348 0.2087 O 0 0 0 0 0 0 -2.4597 1.0149 -0.0636 C 0 0 0 0 0 0 -3.7631 1.3118 0.0753 C 0 0 0 0 0 0 -4.8828 0.2605 -0.0098 C 0 0 0 0 0 0 -4.5601 -0.9040 0.3132 O 0 0 0 0 0 0 3.9341 4.7336 -0.1438 C 0 0 0 0 0 0 4.7645 1.7474 0.0105 C 0 0 0 0 0 0 5.3267 1.1252 -1.1206 C 0 0 0 0 0 0 6.6491 0.6419 -1.0846 C 0 0 0 0 0 0 7.4384 0.7749 0.0849 C 0 0 0 0 0 0 6.8643 1.4147 1.2092 C 0 0 0 0 0 0 5.5428 1.8984 1.1732 C 0 0 0 0 0 0 8.8818 0.2476 0.1694 C 0 0 0 0 0 0 8.9803 -0.8023 1.2937 C 0 0 0 0 0 0 9.3555 -0.4208 -1.1394 C 0 0 0 0 0 0 9.8403 1.4159 0.4732 C 0 0 0 0 0 0 5.1674 -3.2660 1.6495 H 0 0 0 0 0 0 5.7276 -1.8015 0.8403 H 0 0 0 0 0 0 5.0839 -1.7105 2.4778 H 0 0 0 0 0 0 2.8072 -2.3850 1.6159 H 0 0 0 0 0 0 3.4647 -2.4862 -0.0154 H 0 0 0 0 0 0 -0.2545 0.4592 -0.1964 H 0 0 0 0 0 0 -2.2041 -0.0200 -0.2440 H 0 0 0 0 0 0 -4.0728 2.3295 0.2564 H 0 0 0 0 0 0 3.3841 5.6382 -0.4043 H 0 0 0 0 0 0 4.4093 4.8951 0.8235 H 0 0 0 0 0 0 4.7188 4.5927 -0.8874 H 0 0 0 0 0 0 4.7358 1.0102 -2.0179 H 0 0 0 0 0 0 7.0299 0.1668 -1.9746 H 0 0 0 0 0 0 7.4330 1.5360 2.1185 H 0 0 0 0 0 0 5.1168 2.3747 2.0443 H 0 0 0 0 0 0 8.2995 -1.6350 1.1132 H 0 0 0 0 0 0 9.9875 -1.2129 1.3696 H 0 0 0 0 0 0 8.7309 -0.3853 2.2693 H 0 0 0 0 0 0 9.3379 0.2773 -1.9772 H 0 0 0 0 0 0 10.3797 -0.7843 -1.0506 H 0 0 0 0 0 0 8.7355 -1.2794 -1.4003 H 0 0 0 0 0 0 9.6186 1.8923 1.4280 H 0 0 0 0 0 0 10.8771 1.0811 0.5162 H 0 0 0 0 0 0 9.7752 2.1857 -0.2967 H 0 0 0 0 0 0 -5.9811 0.6693 -0.4387 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC02758377 > -22.3832 > 8.43284e-05 > 1 > ZINC02758377-191 $$$$ ZINC02758925 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 4.9543 -2.2065 1.6107 C 0 0 0 0 0 0 3.5579 -1.9752 1.0279 C 0 0 0 0 0 0 3.3666 -0.5837 0.8488 O 0 0 0 0 0 0 2.3015 -0.1311 0.1624 C 0 0 0 0 0 0 1.4461 -0.8983 -0.2865 O 0 0 0 0 0 0 2.2486 1.3374 0.0404 C 0 0 0 0 0 0 3.3934 2.2245 0.0290 C 0 0 0 0 0 0 3.0375 3.5457 -0.0682 C 0 0 0 0 0 0 1.3185 3.7387 -0.1737 S 0 0 0 0 0 0 1.0411 2.0108 -0.0791 C 0 0 0 0 0 0 -0.2015 1.4472 -0.1254 N 0 0 0 0 0 0 -1.4183 2.0094 -0.0350 C 0 0 0 0 0 0 -1.6207 3.2127 0.1337 O 0 0 0 0 0 0 -2.4375 0.9872 -0.1445 C 0 0 0 0 0 0 -3.7451 1.2782 -0.0369 C 0 0 0 0 0 0 -4.8574 0.2209 -0.1412 C 0 0 0 0 0 0 -4.5363 -0.9403 0.1954 O 0 0 0 0 0 0 3.9342 4.7395 -0.1073 C 0 0 0 0 0 0 4.7832 1.7608 0.0933 C 0 0 0 0 0 0 5.3539 1.0619 -0.9909 C 0 0 0 0 0 0 6.6845 0.6063 -0.9199 C 0 0 0 0 0 0 7.4584 0.8539 0.2330 C 0 0 0 0 0 0 6.8928 1.5649 1.3119 C 0 0 0 0 0 0 5.5604 2.0150 1.2416 C 0 0 0 0 0 0 8.8923 0.3595 0.3070 C 0 0 0 0 0 0 9.0023 -1.1182 0.7357 C 0 0 0 0 0 0 10.4083 -1.6696 0.4550 C 0 0 0 0 0 0 8.6232 -1.3269 2.2115 C 0 0 0 0 0 0 5.7222 -1.8217 0.9390 H 0 0 0 0 0 0 5.0655 -1.7014 2.5702 H 0 0 0 0 0 0 5.1421 -3.2688 1.7643 H 0 0 0 0 0 0 2.7913 -2.3692 1.6964 H 0 0 0 0 0 0 3.4636 -2.4953 0.0733 H 0 0 0 0 0 0 -0.2274 0.4416 -0.2238 H 0 0 0 0 0 0 -2.1729 -0.0475 -0.3131 H 0 0 0 0 0 0 -4.0639 2.2954 0.1313 H 0 0 0 0 0 0 3.3958 5.6252 -0.4454 H 0 0 0 0 0 0 4.3391 4.9491 0.8826 H 0 0 0 0 0 0 4.7699 4.5762 -0.7880 H 0 0 0 0 0 0 4.7647 0.8693 -1.8758 H 0 0 0 0 0 0 7.1068 0.0645 -1.7536 H 0 0 0 0 0 0 7.4745 1.7601 2.2009 H 0 0 0 0 0 0 5.1265 2.5509 2.0734 H 0 0 0 0 0 0 9.3370 0.4934 -0.6802 H 0 0 0 0 0 0 9.4675 0.9961 0.9806 H 0 0 0 0 0 0 8.3070 -1.6965 0.1248 H 0 0 0 0 0 0 11.1669 -1.1335 1.0263 H 0 0 0 0 0 0 10.4772 -2.7253 0.7193 H 0 0 0 0 0 0 10.6634 -1.5817 -0.6016 H 0 0 0 0 0 0 9.2876 -0.7733 2.8755 H 0 0 0 0 0 0 7.6048 -0.9945 2.4125 H 0 0 0 0 0 0 8.6781 -2.3803 2.4873 H 0 0 0 0 0 0 -5.9478 0.6217 -0.5969 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC02758925 > -16.5713 > 4.93326e-05 > 1 > ZINC02758925-192 $$$$ ZINC02759659 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -3.6655 11.4022 -6.5161 C 0 0 0 0 0 0 -3.2254 10.4134 -5.4525 C 0 0 0 0 0 0 -1.8504 10.2628 -5.1734 C 0 0 0 0 0 0 -1.4186 9.3495 -4.1934 C 0 0 0 0 0 0 -2.3565 8.5754 -3.4838 C 0 0 0 0 0 0 -3.7309 8.7289 -3.7564 C 0 0 0 0 0 0 -4.1726 9.6406 -4.7384 C 0 0 0 0 0 0 -5.6595 9.7736 -5.0115 C 0 0 0 0 0 0 -1.9044 7.6233 -2.4646 C 0 0 0 0 0 0 -1.3463 7.9755 -1.2608 C 0 0 0 0 0 0 -0.9935 6.5807 -0.2871 S 0 0 0 0 0 0 -1.5572 5.4915 -1.5224 C 0 0 0 0 0 0 -2.0331 6.1942 -2.6182 C 0 0 0 0 0 0 -2.6152 5.5433 -3.7954 C 0 0 0 0 0 0 -3.5056 4.6886 -3.7629 O 0 0 0 0 0 0 -2.0821 5.9852 -4.9508 O 0 0 0 0 0 0 -2.4948 5.4021 -6.1707 C 0 0 0 0 0 0 -1.4812 4.1593 -1.2774 N 0 0 0 0 0 0 -0.8380 3.2402 -2.0111 C 0 0 0 0 0 0 -0.3876 3.4809 -3.1359 O 0 0 0 0 0 0 -0.7846 1.8060 -1.4248 C 0 0 1 0 0 0 -1.7977 1.6149 -1.0674 H 0 0 0 0 0 0 -0.4867 0.7241 -2.4974 C 0 0 0 0 0 0 0.9998 0.6645 -2.9104 C 0 0 0 0 0 0 1.9250 0.5141 -1.6931 C 0 0 0 0 0 0 1.6607 1.6098 -0.6460 C 0 0 0 0 0 0 0.1771 1.6085 -0.2086 C 0 0 1 0 0 0 -0.0342 0.6262 0.2124 H 0 0 0 0 0 0 -0.0920 2.5712 0.9671 C 0 0 0 0 0 0 -1.2685 2.9769 1.1105 O 0 0 0 0 0 0 -1.0617 9.3476 -0.7460 C 0 0 0 0 0 0 -4.3208 12.1589 -6.0847 H 0 0 0 0 0 0 -2.8118 11.9129 -6.9620 H 0 0 0 0 0 0 -4.2028 10.8889 -7.3136 H 0 0 0 0 0 0 -1.1151 10.8435 -5.7103 H 0 0 0 0 0 0 -0.3646 9.2320 -3.9871 H 0 0 0 0 0 0 -4.4438 8.1336 -3.2035 H 0 0 0 0 0 0 -5.9939 10.7922 -4.8150 H 0 0 0 0 0 0 -5.8801 9.5267 -6.0499 H 0 0 0 0 0 0 -6.2406 9.1025 -4.3783 H 0 0 0 0 0 0 -2.2802 4.3325 -6.1780 H 0 0 0 0 0 0 -3.5645 5.5460 -6.3271 H 0 0 0 0 0 0 -1.9615 5.8640 -7.0010 H 0 0 0 0 0 0 -1.5867 3.8484 -0.2971 H 0 0 0 0 0 0 -1.1057 0.8932 -3.3795 H 0 0 0 0 0 0 -0.7864 -0.2475 -2.1049 H 0 0 0 0 0 0 1.2719 1.5682 -3.4563 H 0 0 0 0 0 0 1.1580 -0.1632 -3.6014 H 0 0 0 0 0 0 2.9674 0.5506 -2.0099 H 0 0 0 0 0 0 1.7733 -0.4643 -1.2363 H 0 0 0 0 0 0 1.9247 2.5899 -1.0452 H 0 0 0 0 0 0 2.3089 1.4489 0.2165 H 0 0 0 0 0 0 -1.9024 10.0153 -0.9347 H 0 0 0 0 0 0 -0.8792 9.3332 0.3287 H 0 0 0 0 0 0 -0.1802 9.7646 -1.2322 H 0 0 0 0 0 0 0.8635 2.8919 1.7029 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC02759659 > 21_S_19_27_23_22 > 27_R_29_21_26_28 > -5.03897 > 0.0001177 > 1 > 21_S_19_27_23_22 > 27_R_29_21_26_28 > 21_S_19_27_23_22 > 27_R_29_21_26_28 > ZINC02759659-193 $$$$ ZINC02759660 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 9.1737 0.8493 -0.4161 C 0 0 0 0 0 0 7.7178 1.2213 -0.2056 C 0 0 0 0 0 0 7.1791 1.2021 1.0986 C 0 0 0 0 0 0 5.8296 1.5375 1.3164 C 0 0 0 0 0 0 5.0054 1.8937 0.2319 C 0 0 0 0 0 0 5.5414 1.9195 -1.0703 C 0 0 0 0 0 0 6.8924 1.5820 -1.2980 C 0 0 0 0 0 0 7.4326 1.6049 -2.7159 C 0 0 0 0 0 0 3.6070 2.2602 0.4623 C 0 0 0 0 0 0 3.1975 3.5142 0.8391 C 0 0 0 0 0 0 1.4799 3.5826 1.0732 S 0 0 0 0 0 0 1.2842 1.9140 0.6172 C 0 0 0 0 0 0 2.5143 1.3231 0.3522 C 0 0 0 0 0 0 2.6933 -0.0974 0.0093 C 0 0 0 0 0 0 3.5509 -0.5429 -0.7593 O 0 0 0 0 0 0 1.8452 -0.9117 0.6686 O 0 0 0 0 0 0 1.8246 -2.2925 0.3656 C 0 0 0 0 0 0 0.0204 1.4189 0.5974 N 0 0 0 0 0 0 -0.6057 0.8433 -0.4376 C 0 0 0 0 0 0 -0.0272 0.5340 -1.4842 O 0 0 0 0 0 0 -2.0921 0.4737 -0.2246 C 0 0 2 0 0 0 -2.1633 0.0452 0.7765 H 0 0 0 0 0 0 -2.5322 -0.6287 -1.2219 C 0 0 0 0 0 0 -3.9986 -1.0402 -1.0277 C 0 0 0 0 0 0 -4.9217 0.1758 -1.1691 C 0 0 0 0 0 0 -4.5376 1.2691 -0.1614 C 0 0 0 0 0 0 -3.0583 1.7012 -0.2898 C 0 0 1 0 0 0 -2.9211 2.1953 -1.2522 H 0 0 0 0 0 0 -2.7833 2.7599 0.7954 C 0 0 0 0 0 0 -2.1328 2.4106 1.8082 O 0 0 0 0 0 0 4.0431 4.7246 1.0585 C 0 0 0 0 0 0 9.2524 -0.0194 -1.0699 H 0 0 0 0 0 0 9.7168 1.6781 -0.8700 H 0 0 0 0 0 0 9.6621 0.6042 0.5272 H 0 0 0 0 0 0 7.7955 0.9278 1.9417 H 0 0 0 0 0 0 5.4210 1.5225 2.3162 H 0 0 0 0 0 0 4.8966 2.1902 -1.8942 H 0 0 0 0 0 0 7.7899 0.6158 -3.0024 H 0 0 0 0 0 0 6.6614 1.8995 -3.4283 H 0 0 0 0 0 0 8.2559 2.3139 -2.8004 H 0 0 0 0 0 0 1.0726 -2.7933 0.9747 H 0 0 0 0 0 0 1.5742 -2.4510 -0.6842 H 0 0 0 0 0 0 2.7932 -2.7507 0.5684 H 0 0 0 0 0 0 -0.6599 1.8123 1.2700 H 0 0 0 0 0 0 -2.3958 -0.2720 -2.2441 H 0 0 0 0 0 0 -1.8876 -1.5020 -1.1151 H 0 0 0 0 0 0 -4.1275 -1.4890 -0.0420 H 0 0 0 0 0 0 -4.2710 -1.8022 -1.7580 H 0 0 0 0 0 0 -5.9596 -0.1201 -1.0158 H 0 0 0 0 0 0 -4.8568 0.5756 -2.1818 H 0 0 0 0 0 0 -4.7211 0.9122 0.8534 H 0 0 0 0 0 0 -5.1833 2.1387 -0.2952 H 0 0 0 0 0 0 3.4285 5.6091 1.2273 H 0 0 0 0 0 0 4.6887 4.5904 1.9261 H 0 0 0 0 0 0 4.6756 4.9151 0.1915 H 0 0 0 0 0 0 -3.2445 3.9017 0.5987 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC02759660 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > -5.43811 > 0.000138755 > 1 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > ZINC02759660-194 $$$$ ZINC02759661 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 12.2720 3.1868 -6.3008 C 0 0 0 0 0 0 10.8965 2.8948 -5.7301 C 0 0 0 0 0 0 10.7873 2.1898 -4.5127 C 0 0 0 0 0 0 9.5223 1.9096 -3.9633 C 0 0 0 0 0 0 8.3530 2.3344 -4.6242 C 0 0 0 0 0 0 8.4595 3.0341 -5.8421 C 0 0 0 0 0 0 9.7238 3.3198 -6.3999 C 0 0 0 0 0 0 9.8013 4.0829 -7.7094 C 0 0 0 0 0 0 7.0328 2.0457 -4.0567 C 0 0 0 0 0 0 6.1418 1.1409 -4.5779 C 0 0 0 0 0 0 4.7078 1.0225 -3.6046 S 0 0 0 0 0 0 5.2773 2.2390 -2.4971 C 0 0 0 0 0 0 6.5429 2.6767 -2.8550 C 0 0 0 0 0 0 7.2981 3.6651 -2.0797 C 0 0 0 0 0 0 7.4887 3.6116 -0.8611 O 0 0 0 0 0 0 7.7879 4.6613 -2.8425 O 0 0 0 0 0 0 8.4815 5.7279 -2.2262 C 0 0 0 0 0 0 4.4676 2.5874 -1.4656 N 0 0 0 0 0 0 4.0210 3.8155 -1.1696 C 0 0 0 0 0 0 4.4342 4.8365 -1.7297 O 0 0 0 0 0 0 3.0040 3.9138 -0.0097 C 0 0 1 0 0 0 3.3472 3.2240 0.7632 H 0 0 0 0 0 0 3.0142 5.3334 0.6124 C 0 0 0 0 0 0 2.0300 5.4624 1.7841 C 0 0 0 0 0 0 0.6071 5.1090 1.3344 C 0 0 0 0 0 0 0.5581 3.6896 0.7497 C 0 0 0 0 0 0 1.5541 3.4958 -0.4170 C 0 0 2 0 0 0 1.2388 4.1210 -1.2530 H 0 0 0 0 0 0 1.4457 2.0339 -0.8919 C 0 0 0 0 0 0 2.3524 1.2362 -0.5564 O 0 0 0 0 0 0 6.2980 0.2991 -5.8009 C 0 0 0 0 0 0 12.3794 2.7333 -7.2861 H 0 0 0 0 0 0 12.4252 4.2620 -6.3929 H 0 0 0 0 0 0 13.0604 2.7895 -5.6613 H 0 0 0 0 0 0 11.6722 1.8585 -3.9897 H 0 0 0 0 0 0 9.4447 1.3692 -3.0307 H 0 0 0 0 0 0 7.5554 3.3566 -6.3383 H 0 0 0 0 0 0 10.3047 3.4860 -8.4698 H 0 0 0 0 0 0 8.8075 4.3317 -8.0825 H 0 0 0 0 0 0 10.3504 5.0148 -7.5753 H 0 0 0 0 0 0 7.8389 6.2423 -1.5103 H 0 0 0 0 0 0 9.3672 5.3645 -1.7038 H 0 0 0 0 0 0 8.7991 6.4477 -2.9800 H 0 0 0 0 0 0 3.8288 1.8649 -1.0937 H 0 0 0 0 0 0 2.7569 6.0694 -0.1510 H 0 0 0 0 0 0 4.0219 5.5812 0.9483 H 0 0 0 0 0 0 2.0551 6.4773 2.1808 H 0 0 0 0 0 0 2.3360 4.8003 2.5951 H 0 0 0 0 0 0 0.2672 5.8234 0.5835 H 0 0 0 0 0 0 -0.0828 5.1867 2.1748 H 0 0 0 0 0 0 -0.4530 3.4654 0.4058 H 0 0 0 0 0 0 0.7772 2.9628 1.5337 H 0 0 0 0 0 0 7.2828 -0.1673 -5.8277 H 0 0 0 0 0 0 5.5499 -0.4934 -5.8302 H 0 0 0 0 0 0 6.1840 0.9041 -6.7000 H 0 0 0 0 0 0 0.4439 1.7354 -1.5723 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC02759661 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > -4.44276 > 4.85881e-05 > 1 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > ZINC02759661-195 $$$$ ZINC02759662 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 6.2630 -8.5428 5.5638 C 0 0 0 0 0 0 5.8602 -7.0954 5.3509 C 0 0 0 0 0 0 6.7656 -6.0674 5.6891 C 0 0 0 0 0 0 6.4176 -4.7181 5.4901 C 0 0 0 0 0 0 5.1616 -4.3822 4.9495 C 0 0 0 0 0 0 4.2533 -5.4076 4.6169 C 0 0 0 0 0 0 4.5948 -6.7628 4.8104 C 0 0 0 0 0 0 3.5986 -7.8406 4.4244 C 0 0 0 0 0 0 4.7949 -2.9762 4.7545 C 0 0 0 0 0 0 4.5590 -2.0863 5.7717 C 0 0 0 0 0 0 4.1109 -0.5258 5.1599 S 0 0 0 0 0 0 4.2396 -1.0553 3.4939 C 0 0 0 0 0 0 4.6185 -2.3881 3.4494 C 0 0 0 0 0 0 4.8244 -3.1254 2.1988 C 0 0 0 0 0 0 5.7970 -3.8490 1.9636 O 0 0 0 0 0 0 3.7911 -2.9971 1.3571 O 0 0 0 0 0 0 3.8840 -3.5305 0.0484 C 0 0 0 0 0 0 4.0587 -0.2018 2.4454 N 0 0 0 0 0 0 3.2938 0.8986 2.3660 C 0 0 0 0 0 0 2.5185 1.2434 3.2624 O 0 0 0 0 0 0 3.4704 1.7864 1.1038 C 0 0 2 0 0 0 4.5459 1.9579 1.0383 H 0 0 0 0 0 0 2.8072 3.1829 1.2548 C 0 0 0 0 0 0 1.2706 3.1471 1.0988 C 0 0 0 0 0 0 0.8411 2.4657 -0.2105 C 0 0 0 0 0 0 1.4796 1.0737 -0.3608 C 0 0 0 0 0 0 3.0193 1.1682 -0.2583 C 0 0 2 0 0 0 3.3493 1.8500 -1.0415 H 0 0 0 0 0 0 3.7219 -0.1513 -0.6314 C 0 0 0 0 0 0 4.8272 -0.3893 -0.0927 O 0 0 0 0 0 0 4.6340 -2.3320 7.2424 C 0 0 0 0 0 0 6.2621 -9.0796 4.6150 H 0 0 0 0 0 0 7.2633 -8.6186 5.9902 H 0 0 0 0 0 0 5.5691 -9.0357 6.2445 H 0 0 0 0 0 0 7.7372 -6.3050 6.0958 H 0 0 0 0 0 0 7.1174 -3.9350 5.7422 H 0 0 0 0 0 0 3.2914 -5.1409 4.2028 H 0 0 0 0 0 0 4.0211 -8.4913 3.6587 H 0 0 0 0 0 0 3.3336 -8.4452 5.2914 H 0 0 0 0 0 0 2.6815 -7.4075 4.0240 H 0 0 0 0 0 0 2.9612 -3.3345 -0.4971 H 0 0 0 0 0 0 4.7047 -3.0658 -0.4999 H 0 0 0 0 0 0 4.0457 -4.6082 0.0739 H 0 0 0 0 0 0 4.4990 -0.4340 1.5389 H 0 0 0 0 0 0 3.0676 3.6197 2.2199 H 0 0 0 0 0 0 3.2263 3.8525 0.5038 H 0 0 0 0 0 0 0.8229 2.6171 1.9397 H 0 0 0 0 0 0 0.8721 4.1607 1.1372 H 0 0 0 0 0 0 -0.2450 2.3801 -0.2479 H 0 0 0 0 0 0 1.1321 3.0873 -1.0579 H 0 0 0 0 0 0 1.1867 0.6447 -1.3201 H 0 0 0 0 0 0 1.1009 0.3950 0.4043 H 0 0 0 0 0 0 4.1275 -1.5434 7.7990 H 0 0 0 0 0 0 4.1628 -3.2804 7.5011 H 0 0 0 0 0 0 5.6716 -2.3678 7.5732 H 0 0 0 0 0 0 3.1616 -0.9083 -1.4509 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC02759662 > 21_R_19_27_23_22 > 27_S_29_21_26_28 > -12.6093 > 0.000101757 > 1 > 21_R_19_27_23_22 > 27_S_29_21_26_28 > 21_R_19_27_23_22 > 27_S_29_21_26_28 > ZINC02759662-196 $$$$ ZINC02760661 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -7.6712 0.8066 -0.5815 C 0 0 0 0 0 0 -6.6861 -0.2461 -0.0297 C 0 0 0 0 0 0 -7.0471 -1.5926 -0.6942 C 0 0 0 0 0 0 -6.9106 -0.3785 1.4918 C 0 0 0 0 0 0 -5.2119 0.1525 -0.3804 C 0 0 2 0 0 0 -5.1270 0.1143 -1.4681 H 0 0 0 0 0 0 -4.1375 -0.8361 0.1512 C 0 0 0 0 0 0 -2.7201 -0.5223 -0.3684 C 0 0 0 0 0 0 -2.3888 0.9409 -0.2823 C 0 0 0 0 0 0 -1.0799 1.5206 -0.3708 C 0 0 0 0 0 0 -1.1123 2.8935 -0.2946 C 0 0 0 0 0 0 -2.7291 3.5010 -0.0864 S 0 0 0 0 0 0 -3.3717 1.8830 -0.1158 C 0 0 0 0 0 0 -4.8334 1.6071 0.0119 C 0 0 0 0 0 0 0.1896 0.7600 -0.5745 C 0 0 0 0 0 0 0.2510 -0.2585 -1.2637 O 0 0 0 0 0 0 1.2217 1.2505 0.1156 N 0 0 0 0 0 0 2.5168 0.7333 -0.0157 N 0 0 0 0 0 0 3.3882 0.9561 0.9691 C 0 0 0 0 0 0 3.0272 1.2897 2.1022 O 0 0 0 0 0 0 4.8797 0.7723 0.6255 C 0 0 2 0 0 0 4.9393 -0.0409 -0.1002 H 0 0 0 0 0 0 5.6974 0.3420 1.8669 C 0 0 0 0 0 0 7.1809 0.1287 1.5243 C 0 0 0 0 0 0 7.7891 1.3952 0.9039 C 0 0 0 0 0 0 6.9988 1.8366 -0.3390 C 0 0 0 0 0 0 5.5020 2.0459 -0.0248 C 0 0 1 0 0 0 5.4066 2.8734 0.6793 H 0 0 0 0 0 0 4.7801 2.4774 -1.3146 C 0 0 0 0 0 0 4.1896 1.5926 -1.9769 O 0 0 0 0 0 0 -7.5175 0.9747 -1.6483 H 0 0 0 0 0 0 -8.7074 0.4941 -0.4475 H 0 0 0 0 0 0 -7.5690 1.7676 -0.0772 H 0 0 0 0 0 0 -6.4884 -2.4269 -0.2720 H 0 0 0 0 0 0 -8.1030 -1.8312 -0.5621 H 0 0 0 0 0 0 -6.8515 -1.5737 -1.7670 H 0 0 0 0 0 0 -6.6963 0.5484 2.0225 H 0 0 0 0 0 0 -7.9456 -0.6397 1.7146 H 0 0 0 0 0 0 -6.2878 -1.1588 1.9291 H 0 0 0 0 0 0 -4.1160 -0.7819 1.2397 H 0 0 0 0 0 0 -4.3718 -1.8682 -0.1011 H 0 0 0 0 0 0 -1.9919 -1.1151 0.1865 H 0 0 0 0 0 0 -2.6369 -0.8444 -1.4070 H 0 0 0 0 0 0 -0.2810 3.5813 -0.3768 H 0 0 0 0 0 0 -5.1223 1.8100 1.0417 H 0 0 0 0 0 0 -5.3798 2.3187 -0.6067 H 0 0 0 0 0 0 1.2022 2.0247 0.7613 H 0 0 0 0 0 0 2.8639 0.7742 -0.9824 H 0 0 0 0 0 0 5.6136 1.1032 2.6442 H 0 0 0 0 0 0 5.2789 -0.5730 2.2878 H 0 0 0 0 0 0 7.2788 -0.7040 0.8266 H 0 0 0 0 0 0 7.7337 -0.1492 2.4218 H 0 0 0 0 0 0 8.8310 1.2188 0.6362 H 0 0 0 0 0 0 7.7885 2.2018 1.6381 H 0 0 0 0 0 0 7.1010 1.0893 -1.1276 H 0 0 0 0 0 0 7.4195 2.7601 -0.7403 H 0 0 0 0 0 0 4.8062 3.6915 -1.5974 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC02760661 > 5_R_2_14_7_6 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > -32.4668 > 9.99594e-05 > 1 > 5_R_2_14_7_6 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > 5_R_2_14_7_6 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > ZINC02760661-197 $$$$ ZINC02760882 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -2.4222 -1.0131 -2.2505 C 0 0 0 0 0 0 -1.3097 -1.3458 -1.2716 C 0 0 0 0 0 0 -1.6415 -1.8721 -0.0066 C 0 0 0 0 0 0 -0.6281 -2.1997 0.9126 C 0 0 0 0 0 0 0.7303 -2.0077 0.5836 C 0 0 0 0 0 0 1.0617 -1.4632 -0.6772 C 0 0 0 0 0 0 0.0495 -1.1285 -1.6083 C 0 0 0 0 0 0 0.3435 -0.6450 -2.9100 N 0 0 0 0 0 0 1.3777 0.0919 -3.3420 C 0 0 0 0 0 0 2.2741 0.5392 -2.6306 O 0 0 0 0 0 0 1.3740 0.4212 -4.8427 C 0 0 1 0 0 0 1.3081 1.5079 -4.8969 H 0 0 0 0 0 0 2.6690 -0.0783 -5.5096 C 0 0 0 0 0 0 0.2314 -0.1911 -5.4544 O 0 0 0 0 0 0 -0.2440 0.2825 -6.6590 C 0 0 0 0 0 0 0.2914 1.3856 -7.3659 C 0 0 0 0 0 0 -0.2720 1.7952 -8.5904 C 0 0 0 0 0 0 -1.3850 1.1174 -9.1441 C 0 0 0 0 0 0 -1.9128 0.0168 -8.4311 C 0 0 0 0 0 0 -1.3496 -0.3922 -7.2079 C 0 0 0 0 0 0 -2.0271 1.5361 -10.4790 C 0 0 0 0 0 0 -3.5041 1.9096 -10.2449 C 0 0 0 0 0 0 -1.3315 2.7537 -11.1254 C 0 0 0 0 0 0 -1.9470 0.3652 -11.4782 C 0 0 0 0 0 0 1.8062 -2.3965 1.5616 C 0 0 0 0 0 0 3.0048 -2.2762 1.2244 O 0 0 0 0 0 0 -2.3564 0.0306 -2.5588 H 0 0 0 0 0 0 -2.3512 -1.6463 -3.1348 H 0 0 0 0 0 0 -3.4034 -1.1682 -1.8018 H 0 0 0 0 0 0 -2.6713 -2.0374 0.2706 H 0 0 0 0 0 0 -0.8781 -2.6131 1.8796 H 0 0 0 0 0 0 2.1083 -1.3303 -0.9138 H 0 0 0 0 0 0 -0.3364 -0.8404 -3.6269 H 0 0 0 0 0 0 2.6993 0.1578 -6.5718 H 0 0 0 0 0 0 3.5464 0.3743 -5.0457 H 0 0 0 0 0 0 2.7654 -1.1597 -5.4074 H 0 0 0 0 0 0 1.1401 1.9387 -6.9958 H 0 0 0 0 0 0 0.1773 2.6412 -9.0856 H 0 0 0 0 0 0 -2.7601 -0.5289 -8.8175 H 0 0 0 0 0 0 -1.7703 -1.2372 -6.6830 H 0 0 0 0 0 0 -3.5926 2.7235 -9.5243 H 0 0 0 0 0 0 -3.9852 2.2346 -11.1679 H 0 0 0 0 0 0 -4.0845 1.0712 -9.8603 H 0 0 0 0 0 0 -0.2834 2.5481 -11.3467 H 0 0 0 0 0 0 -1.8069 3.0276 -12.0677 H 0 0 0 0 0 0 -1.3761 3.6321 -10.4803 H 0 0 0 0 0 0 -2.4863 -0.5139 -11.1259 H 0 0 0 0 0 0 -2.3728 0.6351 -12.4450 H 0 0 0 0 0 0 -0.9121 0.0649 -11.6473 H 0 0 0 0 0 0 1.4642 -2.8437 2.6803 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 M CHG 1 50 -1 M END > ZINC02760882 > 11_R_14_9_13_12 > -2.99478 > 0.0001051 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC02760882-198 $$$$ ZINC02760883 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 0.0340 0.6536 -1.1175 C 0 0 0 0 0 0 0.1741 2.0376 -0.5089 C 0 0 0 0 0 0 -0.9978 2.7955 -0.2979 C 0 0 0 0 0 0 -0.9217 4.1103 0.2011 C 0 0 0 0 0 0 0.3287 4.6926 0.4927 C 0 0 0 0 0 0 1.4983 3.9299 0.2998 C 0 0 0 0 0 0 1.4349 2.6041 -0.1764 C 0 0 0 0 0 0 2.6751 1.9501 -0.3783 N 0 0 0 0 0 0 3.0919 0.7806 0.1296 C 0 0 0 0 0 0 2.3702 -0.0253 0.7176 O 0 0 0 0 0 0 4.5742 0.4429 -0.0975 C 0 0 2 0 0 0 4.5757 -0.3978 -0.7911 H 0 0 0 0 0 0 5.2553 0.0570 1.2292 C 0 0 0 0 0 0 5.2270 1.5802 -0.6713 O 0 0 0 0 0 0 6.4135 1.4254 -1.3566 C 0 0 0 0 0 0 7.0053 2.5979 -1.8608 C 0 0 0 0 0 0 8.2150 2.5510 -2.5794 C 0 0 0 0 0 0 8.8702 1.3185 -2.8150 C 0 0 0 0 0 0 8.2723 0.1421 -2.3069 C 0 0 0 0 0 0 7.0621 0.1892 -1.5883 C 0 0 0 0 0 0 10.1937 1.2231 -3.5951 C 0 0 0 0 0 0 9.9958 0.3328 -4.8377 C 0 0 0 0 0 0 10.7068 2.5970 -4.0784 C 0 0 0 0 0 0 11.2805 0.6080 -2.6915 C 0 0 0 0 0 0 0.4192 6.1078 0.9939 C 0 0 0 0 0 0 1.5516 6.5926 1.2178 O 0 0 0 0 0 0 -0.0165 -0.0984 -0.3304 H 0 0 0 0 0 0 -0.8755 0.5819 -1.7132 H 0 0 0 0 0 0 0.8741 0.4217 -1.7712 H 0 0 0 0 0 0 -1.9664 2.3812 -0.5317 H 0 0 0 0 0 0 -1.8187 4.6942 0.3529 H 0 0 0 0 0 0 2.4490 4.3887 0.5318 H 0 0 0 0 0 0 3.4298 2.5252 -0.7242 H 0 0 0 0 0 0 5.1984 0.8773 1.9456 H 0 0 0 0 0 0 4.7714 -0.8094 1.6814 H 0 0 0 0 0 0 6.3071 -0.1874 1.0921 H 0 0 0 0 0 0 6.5226 3.5499 -1.6917 H 0 0 0 0 0 0 8.6163 3.4856 -2.9382 H 0 0 0 0 0 0 8.7411 -0.8172 -2.4643 H 0 0 0 0 0 0 6.6579 -0.7414 -1.2234 H 0 0 0 0 0 0 9.2158 0.7342 -5.4859 H 0 0 0 0 0 0 10.9096 0.2626 -5.4283 H 0 0 0 0 0 0 9.7068 -0.6842 -4.5734 H 0 0 0 0 0 0 10.8964 3.2724 -3.2432 H 0 0 0 0 0 0 11.6439 2.4999 -4.6273 H 0 0 0 0 0 0 9.9945 3.0795 -4.7489 H 0 0 0 0 0 0 11.0255 -0.4017 -2.3702 H 0 0 0 0 0 0 12.2401 0.5476 -3.2056 H 0 0 0 0 0 0 11.4268 1.2079 -1.7924 H 0 0 0 0 0 0 -0.6383 6.7558 1.1609 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 M CHG 1 50 -1 M END > ZINC02760883 > 11_S_14_9_13_12 > -5.14607 > 0.000100216 > 1 > 11_S_14_9_13_12 > 11_S_14_9_13_12 > ZINC02760883-199 $$$$ ZINC02761551 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.2508 -1.9606 2.5078 C 0 0 0 0 0 0 3.2118 -1.8584 1.3881 C 0 0 0 0 0 0 3.1048 -0.5062 0.9905 O 0 0 0 0 0 0 2.3320 -0.1781 -0.0647 C 0 0 0 0 0 0 1.7376 -1.0267 -0.7358 O 0 0 0 0 0 0 2.3040 1.2666 -0.3173 C 0 0 0 0 0 0 3.4775 2.1068 -0.3539 C 0 0 0 0 0 0 3.1800 3.4169 -0.6356 C 0 0 0 0 0 0 1.4762 3.6461 -0.8847 S 0 0 0 0 0 0 1.1349 1.9702 -0.5605 C 0 0 0 0 0 0 -0.1603 1.5685 -0.5912 N 0 0 0 0 0 0 -0.8454 0.9921 0.4063 C 0 0 0 0 0 0 -0.3006 0.5689 1.4312 O 0 0 0 0 0 0 -2.3606 0.7726 0.1632 C 0 0 1 0 0 0 -2.4239 0.3767 -0.8517 H 0 0 0 0 0 0 -2.9729 -0.3081 1.0941 C 0 0 0 0 0 0 -3.2262 0.1944 2.5318 C 0 0 0 0 0 0 -4.0618 1.4836 2.5469 C 0 0 0 0 0 0 -3.4347 2.5714 1.6581 C 0 0 0 0 0 0 -3.2454 2.0602 0.2106 C 0 0 1 0 0 0 -4.2303 1.7880 -0.1669 H 0 0 0 0 0 0 -2.7836 3.1743 -0.7524 C 0 0 0 0 0 0 -2.1956 2.8129 -1.7979 O 0 0 0 0 0 0 4.1236 4.5670 -0.7587 C 0 0 0 0 0 0 4.8321 1.5905 -0.1365 C 0 0 0 0 0 0 5.4462 0.7677 -1.1040 C 0 0 0 0 0 0 6.7440 0.2648 -0.8868 C 0 0 0 0 0 0 7.4345 0.5860 0.2982 C 0 0 0 0 0 0 6.8269 1.4115 1.2645 C 0 0 0 0 0 0 5.5291 1.9137 1.0457 C 0 0 0 0 0 0 5.2233 -1.6027 2.1684 H 0 0 0 0 0 0 3.9534 -1.3603 3.3679 H 0 0 0 0 0 0 4.3653 -2.9922 2.8393 H 0 0 0 0 0 0 2.2404 -2.2173 1.7316 H 0 0 0 0 0 0 3.5127 -2.4754 0.5401 H 0 0 0 0 0 0 -0.7942 2.0515 -1.2498 H 0 0 0 0 0 0 -3.9157 -0.6453 0.6635 H 0 0 0 0 0 0 -2.3266 -1.1864 1.1213 H 0 0 0 0 0 0 -2.2769 0.3780 3.0355 H 0 0 0 0 0 0 -3.7287 -0.5804 3.1104 H 0 0 0 0 0 0 -4.1598 1.8528 3.5679 H 0 0 0 0 0 0 -5.0718 1.2699 2.1957 H 0 0 0 0 0 0 -2.4731 2.8878 2.0643 H 0 0 0 0 0 0 -4.0730 3.4562 1.6657 H 0 0 0 0 0 0 3.6356 5.4277 -1.2167 H 0 0 0 0 0 0 4.4897 4.8697 0.2220 H 0 0 0 0 0 0 4.9820 4.3005 -1.3752 H 0 0 0 0 0 0 4.9143 0.5204 -2.0117 H 0 0 0 0 0 0 7.2065 -0.3677 -1.6301 H 0 0 0 0 0 0 8.4291 0.1995 0.4659 H 0 0 0 0 0 0 7.3521 1.6586 2.1752 H 0 0 0 0 0 0 5.0566 2.5407 1.7883 H 0 0 0 0 0 0 -3.0145 4.3609 -0.4427 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC02761551 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > -0.646143 > 5.72926e-05 > 1 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > ZINC02761551-200 $$$$ ZINC02761552 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.6964 5.3678 -3.2747 C 0 0 0 0 0 0 -4.4480 4.4757 -3.2136 C 0 0 0 0 0 0 -4.7862 3.1406 -2.8690 O 0 0 0 0 0 0 -5.1681 2.2627 -3.8127 C 0 0 0 0 0 0 -5.4392 2.5847 -4.9735 O 0 0 0 0 0 0 -5.3206 0.9107 -3.2733 C 0 0 0 0 0 0 -6.5443 0.1550 -3.3611 C 0 0 0 0 0 0 -6.4360 -1.0900 -2.7942 C 0 0 0 0 0 0 -4.8501 -1.3545 -2.1384 S 0 0 0 0 0 0 -4.2973 0.2336 -2.6318 C 0 0 0 0 0 0 -3.0125 0.6513 -2.4508 N 0 0 0 0 0 0 -2.1130 0.2758 -1.5294 C 0 0 0 0 0 0 -2.3848 -0.4562 -0.5730 O 0 0 0 0 0 0 -0.6607 0.7744 -1.7359 C 0 0 2 0 0 0 -0.4270 0.6071 -2.7886 H 0 0 0 0 0 0 0.3295 -0.0907 -0.9119 C 0 0 0 0 0 0 1.7894 0.3448 -1.0964 C 0 0 0 0 0 0 1.9602 1.8161 -0.7051 C 0 0 0 0 0 0 1.0350 2.7072 -1.5449 C 0 0 0 0 0 0 -0.4536 2.2969 -1.4382 C 0 0 1 0 0 0 -0.7999 2.4981 -0.4241 H 0 0 0 0 0 0 -1.2518 3.2249 -2.3735 C 0 0 0 0 0 0 -1.7154 2.7465 -3.4349 O 0 0 0 0 0 0 -7.4862 -2.1457 -2.6879 C 0 0 0 0 0 0 -7.7617 0.6927 -3.9766 C 0 0 0 0 0 0 -8.2621 0.1265 -5.1672 C 0 0 0 0 0 0 -9.4360 0.6349 -5.7571 C 0 0 0 0 0 0 -10.1169 1.7116 -5.1561 C 0 0 0 0 0 0 -9.6232 2.2785 -3.9649 C 0 0 0 0 0 0 -8.4499 1.7682 -3.3759 C 0 0 0 0 0 0 -6.3843 5.0337 -4.0514 H 0 0 0 0 0 0 -6.2253 5.3592 -2.3222 H 0 0 0 0 0 0 -5.4159 6.3971 -3.4955 H 0 0 0 0 0 0 -3.7769 4.8601 -2.4470 H 0 0 0 0 0 0 -3.8928 4.5035 -4.1528 H 0 0 0 0 0 0 -2.6627 1.4372 -3.0249 H 0 0 0 0 0 0 0.2225 -1.1399 -1.1900 H 0 0 0 0 0 0 0.0743 -0.0292 0.1473 H 0 0 0 0 0 0 2.0894 0.1997 -2.1350 H 0 0 0 0 0 0 2.4437 -0.2813 -0.4896 H 0 0 0 0 0 0 2.9966 2.1241 -0.8440 H 0 0 0 0 0 0 1.7332 1.9489 0.3535 H 0 0 0 0 0 0 1.3444 2.6685 -2.5907 H 0 0 0 0 0 0 1.1487 3.7481 -1.2374 H 0 0 0 0 0 0 -7.2167 -2.8943 -1.9427 H 0 0 0 0 0 0 -8.4432 -1.7127 -2.3963 H 0 0 0 0 0 0 -7.6201 -2.6520 -3.6436 H 0 0 0 0 0 0 -7.7338 -0.6936 -5.6314 H 0 0 0 0 0 0 -9.8080 0.2024 -6.6740 H 0 0 0 0 0 0 -11.0133 2.1064 -5.6111 H 0 0 0 0 0 0 -10.1389 3.1077 -3.5037 H 0 0 0 0 0 0 -8.0692 2.2057 -2.4638 H 0 0 0 0 0 0 -1.3756 4.4147 -2.0189 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC02761552 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > -6.73441 > 9.51448e-05 > 1 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > ZINC02761552-201 $$$$ ZINC02761553 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -7.7456 1.6800 0.6603 C 0 0 0 0 0 0 -6.5028 0.7867 0.6960 C 0 0 0 0 0 0 -5.6238 1.2719 1.6911 O 0 0 0 0 0 0 -4.5066 0.5798 1.9925 C 0 0 0 0 0 0 -4.2342 -0.4984 1.4566 O 0 0 0 0 0 0 -3.6918 1.2399 3.0184 C 0 0 0 0 0 0 -4.2192 1.7835 4.2476 C 0 0 0 0 0 0 -3.2431 2.3234 5.0475 C 0 0 0 0 0 0 -1.6681 2.1585 4.3338 S 0 0 0 0 0 0 -2.3186 1.3953 2.9108 C 0 0 0 0 0 0 -1.4544 1.0522 1.9232 N 0 0 0 0 0 0 -1.4972 1.4494 0.6443 C 0 0 0 0 0 0 -2.4529 2.0668 0.1622 O 0 0 0 0 0 0 -0.3104 1.0183 -0.2472 C 0 0 1 0 0 0 -0.0732 -0.0107 0.0281 H 0 0 0 0 0 0 -0.7211 1.0047 -1.7417 C 0 0 0 0 0 0 0.4287 0.5592 -2.6570 C 0 0 0 0 0 0 1.6506 1.4664 -2.4683 C 0 0 0 0 0 0 2.1057 1.4681 -1.0013 C 0 0 0 0 0 0 0.9745 1.8817 -0.0318 C 0 0 2 0 0 0 0.7209 2.9261 -0.2163 H 0 0 0 0 0 0 1.5320 1.8082 1.4028 C 0 0 0 0 0 0 1.1987 0.8327 2.1158 O 0 0 0 0 0 0 -3.4041 2.9694 6.3837 C 0 0 0 0 0 0 -5.6424 1.7303 4.5946 C 0 0 0 0 0 0 -6.2497 0.5022 4.9307 C 0 0 0 0 0 0 -7.6201 0.4534 5.2533 C 0 0 0 0 0 0 -8.3882 1.6342 5.2443 C 0 0 0 0 0 0 -7.7844 2.8634 4.9142 C 0 0 0 0 0 0 -6.4139 2.9105 4.5920 C 0 0 0 0 0 0 -8.2522 1.6787 1.6259 H 0 0 0 0 0 0 -7.4758 2.7095 0.4240 H 0 0 0 0 0 0 -8.4516 1.3343 -0.0941 H 0 0 0 0 0 0 -5.9990 0.7907 -0.2717 H 0 0 0 0 0 0 -6.7877 -0.2429 0.9176 H 0 0 0 0 0 0 -0.4905 0.7976 2.1966 H 0 0 0 0 0 0 -1.5800 0.3471 -1.8818 H 0 0 0 0 0 0 -1.0479 2.0020 -2.0406 H 0 0 0 0 0 0 0.1051 0.5803 -3.6976 H 0 0 0 0 0 0 0.6975 -0.4737 -2.4324 H 0 0 0 0 0 0 1.4075 2.4846 -2.7746 H 0 0 0 0 0 0 2.4679 1.1340 -3.1085 H 0 0 0 0 0 0 2.9551 2.1419 -0.8778 H 0 0 0 0 0 0 2.4673 0.4752 -0.7289 H 0 0 0 0 0 0 -2.4410 3.0890 6.8805 H 0 0 0 0 0 0 -3.8552 3.9560 6.2811 H 0 0 0 0 0 0 -4.0432 2.3686 7.0308 H 0 0 0 0 0 0 -5.6597 -0.4033 4.9351 H 0 0 0 0 0 0 -8.0794 -0.4909 5.5059 H 0 0 0 0 0 0 -9.4393 1.5972 5.4901 H 0 0 0 0 0 0 -8.3701 3.7707 4.9043 H 0 0 0 0 0 0 -5.9491 3.8504 4.3305 H 0 0 0 0 0 0 2.2980 2.7265 1.7574 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC02761553 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > -0.110833 > 0.000129836 > 1 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > ZINC02761553-202 $$$$ ZINC02761554 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.4679 0.2507 -1.1367 C 0 0 0 0 0 0 -0.3223 0.4860 -0.1488 C 0 0 0 0 0 0 0.1353 1.8157 -0.2930 O 0 0 0 0 0 0 1.2202 2.2282 0.3932 C 0 0 0 0 0 0 1.8672 1.4700 1.1216 O 0 0 0 0 0 0 1.5351 3.6412 0.1567 C 0 0 0 0 0 0 1.5819 4.2545 -1.1495 C 0 0 0 0 0 0 1.9260 5.5823 -1.0970 C 0 0 0 0 0 0 2.2220 6.1019 0.5339 S 0 0 0 0 0 0 1.8338 4.5313 1.1763 C 0 0 0 0 0 0 1.8758 4.3676 2.5222 N 0 0 0 0 0 0 0.8697 3.9702 3.3138 C 0 0 0 0 0 0 -0.1841 3.5039 2.8685 O 0 0 0 0 0 0 1.1365 4.0154 4.8401 C 0 0 2 0 0 0 2.1346 3.5909 4.9597 H 0 0 0 0 0 0 0.1737 3.1063 5.6502 C 0 0 0 0 0 0 -1.2352 3.7119 5.8287 C 0 0 0 0 0 0 -1.1766 5.1295 6.4182 C 0 0 0 0 0 0 -0.2560 6.0448 5.5929 C 0 0 0 0 0 0 1.1637 5.4417 5.4788 C 0 0 2 0 0 0 1.5508 5.3336 6.4914 H 0 0 0 0 0 0 2.1633 6.4091 4.8104 C 0 0 0 0 0 0 3.1791 5.9002 4.2827 O 0 0 0 0 0 0 2.0775 6.5374 -2.2341 C 0 0 0 0 0 0 1.3129 3.5140 -2.3856 C 0 0 0 0 0 0 2.2304 2.5506 -2.8546 C 0 0 0 0 0 0 1.9635 1.8334 -4.0373 C 0 0 0 0 0 0 0.7784 2.0797 -4.7579 C 0 0 0 0 0 0 -0.1380 3.0445 -4.2958 C 0 0 0 0 0 0 0.1306 3.7610 -3.1130 C 0 0 0 0 0 0 -1.8458 -0.7682 -1.0587 H 0 0 0 0 0 0 -2.2947 0.9337 -0.9406 H 0 0 0 0 0 0 -1.1349 0.4122 -2.1624 H 0 0 0 0 0 0 0.4916 -0.2134 -0.3453 H 0 0 0 0 0 0 -0.6594 0.3236 0.8760 H 0 0 0 0 0 0 2.5682 4.9257 3.0493 H 0 0 0 0 0 0 0.0947 2.1284 5.1733 H 0 0 0 0 0 0 0.6101 2.9243 6.6322 H 0 0 0 0 0 0 -1.8353 3.0674 6.4706 H 0 0 0 0 0 0 -1.7512 3.7451 4.8689 H 0 0 0 0 0 0 -0.8128 5.0845 7.4452 H 0 0 0 0 0 0 -2.1784 5.5569 6.4621 H 0 0 0 0 0 0 -0.2116 7.0292 6.0612 H 0 0 0 0 0 0 -0.6692 6.2018 4.5958 H 0 0 0 0 0 0 1.1029 6.8143 -2.6352 H 0 0 0 0 0 0 2.5827 7.4497 -1.9157 H 0 0 0 0 0 0 2.6630 6.0930 -3.0389 H 0 0 0 0 0 0 3.1382 2.3611 -2.2995 H 0 0 0 0 0 0 2.6686 1.0945 -4.3884 H 0 0 0 0 0 0 0.5725 1.5291 -5.6640 H 0 0 0 0 0 0 -1.0486 3.2351 -4.8442 H 0 0 0 0 0 0 -0.5738 4.4962 -2.7510 H 0 0 0 0 0 0 1.9099 7.6310 4.8278 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC02761554 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > -0.646143 > 8.91845e-05 > 1 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > ZINC02761554-203 $$$$ ZINC02762585 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.3134 0.0465 -3.5363 C 0 0 0 0 0 0 3.6282 0.4431 -2.8523 C 0 0 0 0 0 0 3.9295 -0.4429 -1.7862 O 0 0 0 0 0 0 3.5266 -0.1610 -0.5294 C 0 0 0 0 0 0 2.6753 0.7004 -0.2875 O 0 0 0 0 0 0 4.1369 -1.0432 0.4790 C 0 0 0 0 0 0 3.4200 -1.5525 1.6246 C 0 0 0 0 0 0 4.2066 -2.3216 2.4369 C 0 0 0 0 0 0 5.8190 -2.4689 1.8294 S 0 0 0 0 0 0 5.4638 -1.4574 0.4382 C 0 0 0 0 0 0 6.4022 -1.1157 -0.4943 N 0 0 0 0 0 0 7.6373 -1.6015 -0.7154 C 0 0 0 0 0 0 8.1102 -2.5392 -0.0677 O 0 0 0 0 0 0 8.4420 -1.0771 -1.9439 C 0 0 2 0 0 0 8.0421 -1.6454 -2.7829 H 0 0 0 0 0 0 9.9692 -1.3610 -1.8161 C 0 0 1 0 0 0 10.2249 -2.2654 -1.2631 H 0 0 0 0 0 0 10.6335 -1.3236 -3.2081 C 0 0 0 0 0 0 10.6544 0.1791 -3.5394 C 0 0 0 0 0 0 9.9671 0.7988 -2.3092 C 0 0 2 0 0 0 10.1752 1.8635 -2.1897 H 0 0 0 0 0 0 10.4963 -0.0786 -1.1810 C 0 0 0 0 0 0 8.4558 0.4469 -2.3426 C 0 0 2 0 0 0 8.0827 0.5556 -3.3607 H 0 0 0 0 0 0 7.5912 1.4055 -1.5079 C 0 0 0 0 0 0 8.1373 2.2069 -0.7234 O 0 0 0 0 0 0 2.0030 -1.2925 1.8851 C 0 0 0 0 0 0 1.0092 -1.8223 1.0362 C 0 0 0 0 0 0 -0.3533 -1.5836 1.3017 C 0 0 0 0 0 0 -0.7314 -0.8174 2.4235 C 0 0 0 0 0 0 0.2608 -0.2909 3.2761 C 0 0 0 0 0 0 1.6226 -0.5313 3.0084 C 0 0 0 0 0 0 -2.1949 -0.5479 2.7025 C 0 0 0 0 0 0 2.1042 0.7078 -4.3765 H 0 0 0 0 0 0 2.3634 -0.9748 -3.9130 H 0 0 0 0 0 0 1.4762 0.1128 -2.8412 H 0 0 0 0 0 0 3.5938 1.4770 -2.5037 H 0 0 0 0 0 0 4.4473 0.3924 -3.5698 H 0 0 0 0 0 0 3.9300 -2.8190 3.3521 H 0 0 0 0 0 0 6.1944 -0.2742 -1.0547 H 0 0 0 0 0 0 11.6486 -1.7191 -3.1630 H 0 0 0 0 0 0 10.0795 -1.9058 -3.9449 H 0 0 0 0 0 0 11.6792 0.5407 -3.6295 H 0 0 0 0 0 0 10.1337 0.4136 -4.4683 H 0 0 0 0 0 0 10.0437 0.1489 -0.2133 H 0 0 0 0 0 0 11.5822 -0.0516 -1.0826 H 0 0 0 0 0 0 1.2971 -2.4073 0.1749 H 0 0 0 0 0 0 -1.1023 -1.9861 0.6360 H 0 0 0 0 0 0 -0.0139 0.3065 4.1329 H 0 0 0 0 0 0 2.3827 -0.1191 3.6563 H 0 0 0 0 0 0 -2.8171 -1.3674 2.3422 H 0 0 0 0 0 0 -2.3723 -0.4339 3.7721 H 0 0 0 0 0 0 -2.5073 0.3686 2.2016 H 0 0 0 0 0 0 6.3575 1.2898 -1.6804 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02762585 > 14_R_12_23_16_15 > 16_S_14_22_18_17 > 20_R_23_22_19_21 > 23_S_25_14_20_24 > 38.1006 > 9.86272e-05 > 1 > 14_R_12_23_16_15 > 16_S_14_22_18_17 > 20_R_23_22_19_21 > 23_S_25_14_20_24 > 14_R_12_23_16_15 > 16_S_14_22_18_17 > 20_R_23_22_19_21 > 23_S_25_14_20_24 > ZINC02762585-204 $$$$ ZINC02763012 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.7783 1.3710 -1.1787 C 0 0 0 0 0 0 -1.0784 -0.0605 -1.6426 C 0 0 0 0 0 0 -0.1739 -0.4637 -2.6599 O 0 0 0 0 0 0 0.9789 -1.0869 -2.3455 C 0 0 0 0 0 0 1.4177 -1.1310 -1.1926 O 0 0 0 0 0 0 1.6657 -1.6340 -3.5258 C 0 0 0 0 0 0 3.0913 -1.5479 -3.7258 C 0 0 0 0 0 0 3.4938 -2.1238 -4.8991 C 0 0 0 0 0 0 2.1647 -2.7896 -5.7845 S 0 0 0 0 0 0 1.0108 -2.2945 -4.5576 C 0 0 0 0 0 0 -0.3202 -2.5837 -4.6329 N 0 0 0 0 0 0 -1.0561 -3.0509 -5.6556 C 0 0 0 0 0 0 -0.6336 -3.2762 -6.7923 O 0 0 0 0 0 0 -2.5400 -3.2443 -5.3221 C 0 0 1 0 0 0 -2.9038 -2.2675 -4.9968 H 0 0 0 0 0 0 -3.4532 -3.7686 -6.4639 C 0 0 2 0 0 0 -3.1496 -3.4523 -7.4625 H 0 0 0 0 0 0 -4.9128 -3.4133 -6.1237 C 0 0 0 0 0 0 -5.2195 -4.3524 -4.9412 C 0 0 0 0 0 0 -3.9122 -5.1645 -4.7886 C 0 0 1 0 0 0 -4.0417 -6.1115 -4.2641 H 0 0 0 0 0 0 -3.4652 -5.2821 -6.2456 C 0 0 0 0 0 0 -2.7447 -4.3186 -4.2232 C 0 0 2 0 0 0 -1.8682 -4.9637 -4.1424 H 0 0 0 0 0 0 -2.9287 -3.6992 -2.8323 C 0 0 0 0 0 0 -2.1588 -2.7498 -2.5579 O 0 0 0 0 0 0 4.0027 -0.8895 -2.7875 C 0 0 0 0 0 0 4.2651 0.4862 -2.9456 C 0 0 0 0 0 0 5.1464 1.1503 -2.0719 C 0 0 0 0 0 0 5.7743 0.4390 -1.0302 C 0 0 0 0 0 0 5.5188 -0.9381 -0.8713 C 0 0 0 0 0 0 4.6362 -1.6078 -1.7451 C 0 0 0 0 0 0 4.3589 -3.0873 -1.5430 C 0 0 0 0 0 0 6.7177 1.1491 -0.0824 C 0 0 0 0 0 0 0.2176 1.4402 -0.7408 H 0 0 0 0 0 0 -0.8335 2.0697 -2.0130 H 0 0 0 0 0 0 -1.4986 1.6867 -0.4247 H 0 0 0 0 0 0 -1.0584 -0.7584 -0.8037 H 0 0 0 0 0 0 -2.0872 -0.1088 -2.0532 H 0 0 0 0 0 0 4.4948 -2.1934 -5.2933 H 0 0 0 0 0 0 -0.8794 -2.4691 -3.7746 H 0 0 0 0 0 0 -5.0384 -2.3624 -5.8608 H 0 0 0 0 0 0 -5.5714 -3.6280 -6.9656 H 0 0 0 0 0 0 -6.0563 -5.0096 -5.1774 H 0 0 0 0 0 0 -5.4803 -3.8071 -4.0331 H 0 0 0 0 0 0 -4.1816 -5.8076 -6.8787 H 0 0 0 0 0 0 -2.4818 -5.7410 -6.3647 H 0 0 0 0 0 0 3.7809 1.0333 -3.7413 H 0 0 0 0 0 0 5.3315 2.2059 -2.2043 H 0 0 0 0 0 0 5.9948 -1.4825 -0.0690 H 0 0 0 0 0 0 4.5959 -3.6487 -2.4468 H 0 0 0 0 0 0 4.9470 -3.4984 -0.7231 H 0 0 0 0 0 0 3.3044 -3.2429 -1.3111 H 0 0 0 0 0 0 7.7477 1.0306 -0.4187 H 0 0 0 0 0 0 6.4911 2.2143 -0.0304 H 0 0 0 0 0 0 6.6330 0.7383 0.9241 H 0 0 0 0 0 0 -3.7765 -4.1921 -2.0605 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC02763012 > 14_S_12_23_16_15 > 16_R_14_22_18_17 > 20_S_23_22_19_21 > 23_S_25_14_20_24 > 31.5549 > 0.000111614 > 1 > 14_S_12_23_16_15 > 16_R_14_22_18_17 > 20_S_23_22_19_21 > 23_S_25_14_20_24 > 14_S_12_23_16_15 > 16_R_14_22_18_17 > 20_S_23_22_19_21 > 23_S_25_14_20_24 > ZINC02763012-205 $$$$ ZINC02764292 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.7464 2.0584 -0.7549 C 0 0 0 0 0 0 1.2771 2.0802 -0.3898 C 0 0 0 0 0 0 0.5432 0.8787 -0.3109 C 0 0 0 0 0 0 -0.8260 0.9098 0.0176 C 0 0 0 0 0 0 -1.4645 2.1408 0.2645 C 0 0 0 0 0 0 -0.7398 3.3470 0.1789 C 0 0 0 0 0 0 0.6339 3.3100 -0.1411 C 0 0 0 0 0 0 -1.4078 4.6215 0.4537 C 0 0 0 0 0 0 -1.9778 4.9374 1.6571 C 0 0 0 0 0 0 -2.6397 6.5370 1.6647 S 0 0 0 0 0 0 -2.1657 6.8131 -0.0019 C 0 0 0 0 0 0 -1.5219 5.6923 -0.5070 C 0 0 0 0 0 0 -1.0173 5.6039 -1.8821 C 0 0 0 0 0 0 -1.1826 4.6337 -2.6281 O 0 0 0 0 0 0 -0.2719 6.6634 -2.2204 O 0 0 0 0 0 0 0.1794 6.8047 -3.5554 C 0 0 0 0 0 0 -2.4924 7.9588 -0.6653 N 0 0 0 0 0 0 -2.6791 9.1975 -0.1828 C 0 0 0 0 0 0 -2.4541 9.5016 0.9922 O 0 0 0 0 0 0 -3.2685 10.2504 -1.1611 C 0 0 1 0 0 0 -4.1557 9.7705 -1.5771 H 0 0 0 0 0 0 -3.7574 11.5347 -0.4371 C 0 0 0 0 0 0 -2.6040 12.4721 -0.0151 C 0 0 0 0 0 0 -1.6807 12.8155 -1.1951 C 0 0 0 0 0 0 -1.1772 11.5482 -1.9082 C 0 0 0 0 0 0 -2.3668 10.6730 -2.3650 C 0 0 1 0 0 0 -2.9813 11.2885 -3.0213 H 0 0 0 0 0 0 -1.9343 9.5148 -3.2844 C 0 0 0 0 0 0 -2.6319 8.4748 -3.2705 O 0 0 0 0 0 0 2.8689 2.2681 -1.8178 H 0 0 0 0 0 0 3.2939 2.8141 -0.1910 H 0 0 0 0 0 0 3.1920 1.0870 -0.5408 H 0 0 0 0 0 0 1.0237 -0.0684 -0.5078 H 0 0 0 0 0 0 -1.3901 -0.0092 0.0727 H 0 0 0 0 0 0 -2.5169 2.1650 0.5069 H 0 0 0 0 0 0 1.1891 4.2354 -0.2027 H 0 0 0 0 0 0 -2.0292 4.3304 2.5463 H 0 0 0 0 0 0 0.8009 5.9597 -3.8520 H 0 0 0 0 0 0 -0.6653 6.8767 -4.2419 H 0 0 0 0 0 0 0.7699 7.7154 -3.6515 H 0 0 0 0 0 0 -2.5487 7.9318 -1.6975 H 0 0 0 0 0 0 -4.4316 12.0757 -1.1011 H 0 0 0 0 0 0 -4.3526 11.2691 0.4375 H 0 0 0 0 0 0 -2.0145 12.0053 0.7744 H 0 0 0 0 0 0 -3.0108 13.3867 0.4158 H 0 0 0 0 0 0 -0.8326 13.4049 -0.8463 H 0 0 0 0 0 0 -2.2185 13.4396 -1.9096 H 0 0 0 0 0 0 -0.5278 10.9712 -1.2488 H 0 0 0 0 0 0 -0.5643 11.8356 -2.7636 H 0 0 0 0 0 0 -0.9217 9.6726 -3.9974 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 M CHG 1 50 -1 M END > ZINC02764292 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > -10.5303 > 6.97097e-05 > 1 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > ZINC02764292-206 $$$$ ZINC02764293 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.7592 -0.3410 -0.2155 C 0 0 0 0 0 0 2.3631 0.2335 -0.0974 C 0 0 0 0 0 0 1.2383 -0.6160 -0.1397 C 0 0 0 0 0 0 -0.0580 -0.0752 -0.0352 C 0 0 0 0 0 0 -0.2326 1.3148 0.1086 C 0 0 0 0 0 0 0.8877 2.1711 0.1428 C 0 0 0 0 0 0 2.1836 1.6251 0.0455 C 0 0 0 0 0 0 0.7162 3.6172 0.2966 C 0 0 0 0 0 0 1.1416 4.3256 1.3885 C 0 0 0 0 0 0 0.7206 6.0037 1.2847 S 0 0 0 0 0 0 0.0050 5.7849 -0.2889 C 0 0 0 0 0 0 0.0568 4.4540 -0.6773 C 0 0 0 0 0 0 -0.5097 3.9642 -1.9386 C 0 0 0 0 0 0 -1.6485 4.2115 -2.3463 O 0 0 0 0 0 0 0.3478 3.1853 -2.6264 O 0 0 0 0 0 0 -0.0287 2.6986 -3.8993 C 0 0 0 0 0 0 -0.5013 6.8792 -0.9100 N 0 0 0 0 0 0 -0.1643 7.3482 -2.1191 C 0 0 0 0 0 0 0.5573 6.7271 -2.9068 O 0 0 0 0 0 0 -0.8017 8.6940 -2.5336 C 0 0 2 0 0 0 -1.8388 8.6636 -2.1954 H 0 0 0 0 0 0 -0.8320 8.8367 -4.0767 C 0 0 0 0 0 0 -1.4792 10.1546 -4.5266 C 0 0 0 0 0 0 -0.7439 11.3530 -3.9144 C 0 0 0 0 0 0 -0.7332 11.2594 -2.3813 C 0 0 0 0 0 0 -0.1175 9.9349 -1.8741 C 0 0 1 0 0 0 0.9418 9.9204 -2.1326 H 0 0 0 0 0 0 -0.1979 9.9361 -0.3353 C 0 0 0 0 0 0 -1.0818 9.2339 0.2094 O 0 0 0 0 0 0 4.0841 -0.3237 -1.2561 H 0 0 0 0 0 0 4.4676 0.2409 0.3750 H 0 0 0 0 0 0 3.7906 -1.3712 0.1395 H 0 0 0 0 0 0 1.3638 -1.6829 -0.2530 H 0 0 0 0 0 0 -0.9203 -0.7246 -0.0654 H 0 0 0 0 0 0 -1.2274 1.7292 0.1908 H 0 0 0 0 0 0 3.0378 2.2868 0.0693 H 0 0 0 0 0 0 1.6547 3.9589 2.2628 H 0 0 0 0 0 0 0.7784 2.0999 -4.3206 H 0 0 0 0 0 0 -0.9192 2.0730 -3.8280 H 0 0 0 0 0 0 -0.2347 3.5245 -4.5816 H 0 0 0 0 0 0 -0.8761 7.6359 -0.3142 H 0 0 0 0 0 0 0.1851 8.7879 -4.4689 H 0 0 0 0 0 0 -1.3688 7.9940 -4.5141 H 0 0 0 0 0 0 -1.4650 10.2236 -5.6143 H 0 0 0 0 0 0 -2.5272 10.1708 -4.2245 H 0 0 0 0 0 0 0.2818 11.3871 -4.2837 H 0 0 0 0 0 0 -1.2190 12.2838 -4.2246 H 0 0 0 0 0 0 -0.1797 12.1016 -1.9627 H 0 0 0 0 0 0 -1.7522 11.3507 -2.0017 H 0 0 0 0 0 0 0.6204 10.6561 0.2712 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 M CHG 1 50 -1 M END > ZINC02764293 > 20_R_18_26_22_21 > 26_R_28_20_25_27 > -2.28128 > 0.000103422 > 1 > 20_R_18_26_22_21 > 26_R_28_20_25_27 > 20_R_18_26_22_21 > 26_R_28_20_25_27 > ZINC02764293-207 $$$$ ZINC02764294 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.9139 -8.1465 -5.0852 C 0 0 0 0 0 0 5.0039 -6.6659 -5.3891 C 0 0 0 0 0 0 5.9194 -6.1925 -6.3519 C 0 0 0 0 0 0 6.0040 -4.8136 -6.6271 C 0 0 0 0 0 0 5.1751 -3.9053 -5.9406 C 0 0 0 0 0 0 4.2643 -4.3717 -4.9717 C 0 0 0 0 0 0 4.1780 -5.7524 -4.7014 C 0 0 0 0 0 0 3.3914 -3.4350 -4.2666 C 0 0 0 0 0 0 2.0910 -3.2015 -4.6238 C 0 0 0 0 0 0 1.3125 -2.0787 -3.5609 S 0 0 0 0 0 0 2.7677 -1.8693 -2.6256 C 0 0 0 0 0 0 3.7891 -2.6881 -3.0968 C 0 0 0 0 0 0 5.1201 -2.7973 -2.4744 C 0 0 0 0 0 0 6.1750 -3.0083 -3.0806 O 0 0 0 0 0 0 5.0869 -2.6990 -1.1304 O 0 0 0 0 0 0 6.2975 -2.6786 -0.4006 C 0 0 0 0 0 0 2.7183 -0.9908 -1.5926 N 0 0 0 0 0 0 3.5062 0.0756 -1.4013 C 0 0 0 0 0 0 4.5166 0.2938 -2.0776 O 0 0 0 0 0 0 3.1544 0.9853 -0.2013 C 0 0 1 0 0 0 2.9083 0.3205 0.6283 H 0 0 0 0 0 0 4.3867 1.8185 0.2359 C 0 0 0 0 0 0 4.0840 2.7203 1.4411 C 0 0 0 0 0 0 2.9147 3.6615 1.1285 C 0 0 0 0 0 0 1.6643 2.8616 0.7349 C 0 0 0 0 0 0 1.9197 1.9098 -0.4569 C 0 0 2 0 0 0 2.1177 2.5089 -1.3462 H 0 0 0 0 0 0 0.6152 1.1350 -0.7256 C 0 0 0 0 0 0 0.5524 -0.0603 -0.3540 O 0 0 0 0 0 0 5.5885 -8.4020 -4.2679 H 0 0 0 0 0 0 3.8999 -8.4210 -4.7930 H 0 0 0 0 0 0 5.1863 -8.7413 -5.9572 H 0 0 0 0 0 0 6.5624 -6.8816 -6.8795 H 0 0 0 0 0 0 6.7079 -4.4484 -7.3600 H 0 0 0 0 0 0 5.2438 -2.8460 -6.1430 H 0 0 0 0 0 0 3.4752 -6.1019 -3.9587 H 0 0 0 0 0 0 1.5393 -3.6298 -5.4451 H 0 0 0 0 0 0 6.0857 -2.5762 0.6634 H 0 0 0 0 0 0 6.8601 -3.6004 -0.5527 H 0 0 0 0 0 0 6.9165 -1.8347 -0.7080 H 0 0 0 0 0 0 1.8146 -0.8769 -1.1029 H 0 0 0 0 0 0 5.2171 1.1528 0.4737 H 0 0 0 0 0 0 4.7219 2.4392 -0.5967 H 0 0 0 0 0 0 3.8416 2.1057 2.3089 H 0 0 0 0 0 0 4.9692 3.2997 1.7038 H 0 0 0 0 0 0 2.6955 4.2887 1.9927 H 0 0 0 0 0 0 3.1872 4.3346 0.3146 H 0 0 0 0 0 0 0.8510 3.5455 0.4862 H 0 0 0 0 0 0 1.3171 2.2808 1.5910 H 0 0 0 0 0 0 -0.3065 1.7602 -1.2869 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 M CHG 1 50 -1 M END > ZINC02764294 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > -3.35033 > 9.09819e-05 > 1 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > ZINC02764294-208 $$$$ ZINC02764295 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 9.8802 3.4806 7.9086 C 0 0 0 0 0 0 9.8565 2.8727 6.5220 C 0 0 0 0 0 0 11.0623 2.5635 5.8591 C 0 0 0 0 0 0 11.0332 2.0024 4.5675 C 0 0 0 0 0 0 9.7999 1.7487 3.9364 C 0 0 0 0 0 0 8.5910 2.0583 4.5930 C 0 0 0 0 0 0 8.6236 2.6139 5.8878 C 0 0 0 0 0 0 7.3062 1.7795 3.9515 C 0 0 0 0 0 0 6.4715 0.7675 4.3427 C 0 0 0 0 0 0 5.0594 0.6622 3.3468 S 0 0 0 0 0 0 5.5511 2.0443 2.4066 C 0 0 0 0 0 0 6.7899 2.5201 2.8244 C 0 0 0 0 0 0 7.4994 3.6499 2.2003 C 0 0 0 0 0 0 8.2318 4.4453 2.7972 O 0 0 0 0 0 0 7.3265 3.7145 0.8652 O 0 0 0 0 0 0 7.8564 4.8090 0.1442 C 0 0 0 0 0 0 4.7108 2.4538 1.4231 N 0 0 0 0 0 0 4.1420 3.6609 1.3000 C 0 0 0 0 0 0 4.5007 4.6354 1.9683 O 0 0 0 0 0 0 3.0930 3.8193 0.1689 C 0 0 2 0 0 0 3.5602 3.3668 -0.7071 H 0 0 0 0 0 0 2.8166 5.3028 -0.1960 C 0 0 0 0 0 0 1.9125 6.0238 0.8269 C 0 0 0 0 0 0 0.6032 5.2577 1.0717 C 0 0 0 0 0 0 0.8709 3.7950 1.4665 C 0 0 0 0 0 0 1.7324 3.0844 0.3964 C 0 0 2 0 0 0 1.1815 3.1297 -0.5424 H 0 0 0 0 0 0 1.8702 1.5703 0.6591 C 0 0 0 0 0 0 2.8663 0.9965 0.1613 O 0 0 0 0 0 0 9.7896 2.6993 8.6632 H 0 0 0 0 0 0 10.8092 4.0241 8.0821 H 0 0 0 0 0 0 9.0531 4.1800 8.0355 H 0 0 0 0 0 0 12.0122 2.7579 6.3350 H 0 0 0 0 0 0 11.9558 1.7682 4.0578 H 0 0 0 0 0 0 9.7764 1.3183 2.9459 H 0 0 0 0 0 0 7.6929 2.8494 6.3840 H 0 0 0 0 0 0 6.6116 0.0618 5.1454 H 0 0 0 0 0 0 7.4352 5.7474 0.5075 H 0 0 0 0 0 0 8.9418 4.8509 0.2406 H 0 0 0 0 0 0 7.6082 4.7104 -0.9122 H 0 0 0 0 0 0 4.1635 1.7272 0.9310 H 0 0 0 0 0 0 2.3433 5.3386 -1.1771 H 0 0 0 0 0 0 3.7577 5.8445 -0.2990 H 0 0 0 0 0 0 1.6924 7.0328 0.4789 H 0 0 0 0 0 0 2.4401 6.1408 1.7738 H 0 0 0 0 0 0 -0.0087 5.2805 0.1694 H 0 0 0 0 0 0 0.0231 5.7501 1.8523 H 0 0 0 0 0 0 -0.0801 3.2754 1.5926 H 0 0 0 0 0 0 1.3730 3.7470 2.4335 H 0 0 0 0 0 0 0.9958 1.0046 1.3462 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 M CHG 1 50 -1 M END > ZINC02764295 > 20_R_18_26_22_21 > 26_S_28_20_25_27 > -3.92398 > 9.58169e-05 > 1 > 20_R_18_26_22_21 > 26_S_28_20_25_27 > 20_R_18_26_22_21 > 26_S_28_20_25_27 > ZINC02764295-209 $$$$ ZINC02764345 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -7.5977 -3.3465 9.3183 C 0 0 0 0 0 0 -7.7378 -2.2653 8.2675 C 0 0 0 0 0 0 -9.0161 -1.8352 7.8558 C 0 0 0 0 0 0 -9.1405 -0.8342 6.8729 C 0 0 0 0 0 0 -7.9886 -0.2609 6.3005 C 0 0 0 0 0 0 -6.7068 -0.6887 6.7046 C 0 0 0 0 0 0 -6.5868 -1.6861 7.6939 C 0 0 0 0 0 0 -5.5039 -0.0834 6.1300 C 0 0 0 0 0 0 -4.6180 0.6701 6.8512 C 0 0 0 0 0 0 -3.3276 1.2765 5.8703 S 0 0 0 0 0 0 -3.9620 0.4908 4.4361 C 0 0 0 0 0 0 -5.1290 -0.1982 4.7407 C 0 0 0 0 0 0 -5.8950 -0.9759 3.7540 C 0 0 0 0 0 0 -6.4348 -2.0621 3.9837 O 0 0 0 0 0 0 -6.0138 -0.3469 2.5742 O 0 0 0 0 0 0 -6.5847 -1.0289 1.4706 C 0 0 0 0 0 0 -3.3146 0.5357 3.2381 N 0 0 0 0 0 0 -2.4765 1.4653 2.7502 C 0 0 0 0 0 0 -2.1358 2.4931 3.3412 O 0 0 0 0 0 0 -1.9454 1.1537 1.3466 C 0 0 2 0 0 0 -1.3995 0.2124 1.4351 H 0 0 0 0 0 0 -1.0196 2.2115 0.6868 C 0 0 1 0 0 0 -0.3993 2.7663 1.3918 H 0 0 0 0 0 0 -0.2164 1.5225 -0.4332 C 0 0 0 0 0 0 -1.2941 1.2475 -1.5006 C 0 0 0 0 0 0 -2.5666 1.8690 -0.8814 C 0 0 2 0 0 0 -3.3410 2.1067 -1.6113 H 0 0 0 0 0 0 -1.9824 3.0689 -0.1358 C 0 0 0 0 0 0 -3.1011 1.0505 0.3178 C 0 0 1 0 0 0 -3.9985 1.5483 0.6893 H 0 0 0 0 0 0 -3.5228 -0.3981 0.0485 C 0 0 0 0 0 0 -3.4956 -1.1674 1.0375 O 0 0 0 0 0 0 -7.4891 -2.8993 10.3063 H 0 0 0 0 0 0 -8.4717 -3.9983 9.3272 H 0 0 0 0 0 0 -6.7210 -3.9640 9.1203 H 0 0 0 0 0 0 -9.9048 -2.2732 8.2860 H 0 0 0 0 0 0 -10.1187 -0.5078 6.5526 H 0 0 0 0 0 0 -8.0855 0.5059 5.5455 H 0 0 0 0 0 0 -5.6028 -2.0118 7.9987 H 0 0 0 0 0 0 -4.6587 0.9184 7.8995 H 0 0 0 0 0 0 -7.6276 -1.2808 1.6630 H 0 0 0 0 0 0 -6.5388 -0.3994 0.5821 H 0 0 0 0 0 0 -6.0360 -1.9476 1.2574 H 0 0 0 0 0 0 -3.5258 -0.1989 2.5470 H 0 0 0 0 0 0 0.2747 0.6089 -0.0961 H 0 0 0 0 0 0 0.5520 2.1888 -0.8259 H 0 0 0 0 0 0 -1.0415 1.7390 -2.4401 H 0 0 0 0 0 0 -1.4133 0.1833 -1.7100 H 0 0 0 0 0 0 -1.4793 3.7832 -0.7892 H 0 0 0 0 0 0 -2.7135 3.6006 0.4762 H 0 0 0 0 0 0 -3.9579 -0.6890 -1.0844 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC02764345 > 20_R_18_29_22_21 > 22_S_20_28_24_23 > 26_R_29_28_25_27 > 29_R_31_20_26_30 > 30.7993 > 5.2392e-05 > 1 > 20_R_18_29_22_21 > 22_S_20_28_24_23 > 26_R_29_28_25_27 > 29_R_31_20_26_30 > 20_R_18_29_22_21 > 22_S_20_28_24_23 > 26_R_29_28_25_27 > 29_R_31_20_26_30 > ZINC02764345-210 $$$$ ZINC02765054 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -7.7575 0.5117 -3.0573 C 0 0 0 0 0 0 -7.0475 -0.7067 -2.4602 C 0 0 0 0 0 0 -6.1882 -0.2859 -1.4133 O 0 0 0 0 0 0 -5.2695 -1.1351 -0.9170 C 0 0 0 0 0 0 -5.0190 -2.2256 -1.4393 O 0 0 0 0 0 0 -4.5402 -0.5781 0.2311 C 0 0 0 0 0 0 -3.1070 -0.6728 0.3791 C 0 0 0 0 0 0 -2.6511 -0.0509 1.5177 C 0 0 0 0 0 0 -3.9559 0.6665 2.4104 S 0 0 0 0 0 0 -5.1564 0.1013 1.2700 C 0 0 0 0 0 0 -6.4930 0.2868 1.4589 N 0 0 0 0 0 0 -7.1413 1.1962 2.2056 C 0 0 0 0 0 0 -6.6064 2.0929 2.8624 O 0 0 0 0 0 0 -8.6639 1.0369 2.1892 C 0 0 1 0 0 0 -8.8696 0.0504 2.6111 H 0 0 0 0 0 0 -9.5062 2.0926 2.9641 C 0 0 1 0 0 0 -9.0805 2.4713 3.8938 H 0 0 0 0 0 0 -9.7544 3.1448 1.8728 C 0 0 0 0 0 0 -10.4233 2.1439 0.9172 C 0 0 1 0 0 0 -10.8321 2.5674 -0.0002 H 0 0 0 0 0 0 -9.2253 1.1733 0.7342 C 0 0 2 0 0 0 -8.4990 1.6504 0.0744 H 0 0 0 0 0 0 -9.5230 -0.1953 0.1121 C 0 0 0 0 0 0 -8.6568 -1.0781 0.3163 O 0 0 0 0 0 0 -11.4462 1.5383 1.8582 C 0 0 0 0 0 0 -10.9070 1.5239 3.0792 C 0 0 0 0 0 0 -1.2507 0.0945 2.0283 C 0 0 0 0 0 0 -0.4430 1.2410 1.3869 C 0 0 0 0 0 0 0.3486 0.8508 0.1191 C 0 0 0 0 0 0 -0.1862 1.4270 -1.2052 C 0 0 0 0 0 0 -1.6342 1.0706 -1.5886 C 0 0 0 0 0 0 -1.9148 -0.4252 -1.8600 C 0 0 0 0 0 0 -2.1720 -1.3090 -0.6206 C 0 0 0 0 0 0 -8.4304 0.2092 -3.8589 H 0 0 0 0 0 0 -8.3590 1.0174 -2.3022 H 0 0 0 0 0 0 -7.0436 1.2294 -3.4592 H 0 0 0 0 0 0 -6.4775 -1.2131 -3.2401 H 0 0 0 0 0 0 -7.7753 -1.4212 -2.0734 H 0 0 0 0 0 0 -7.1405 -0.3186 0.9342 H 0 0 0 0 0 0 -8.8401 3.5939 1.4793 H 0 0 0 0 0 0 -10.4262 3.9428 2.1941 H 0 0 0 0 0 0 -12.3986 1.1384 1.5427 H 0 0 0 0 0 0 -11.3311 1.1092 3.9808 H 0 0 0 0 0 0 -1.3102 0.2909 3.0996 H 0 0 0 0 0 0 -0.7151 -0.8517 1.9564 H 0 0 0 0 0 0 0.2929 1.5544 2.1283 H 0 0 0 0 0 0 -1.0702 2.1187 1.2244 H 0 0 0 0 0 0 0.4749 -0.2275 0.0470 H 0 0 0 0 0 0 1.3650 1.2290 0.2358 H 0 0 0 0 0 0 -0.1067 2.5141 -1.1619 H 0 0 0 0 0 0 0.4774 1.1190 -2.0140 H 0 0 0 0 0 0 -2.3331 1.4822 -0.8603 H 0 0 0 0 0 0 -1.8589 1.6111 -2.5088 H 0 0 0 0 0 0 -2.8137 -0.4717 -2.4760 H 0 0 0 0 0 0 -1.1240 -0.8589 -2.4721 H 0 0 0 0 0 0 -2.5566 -2.2759 -0.9433 H 0 0 0 0 0 0 -1.2264 -1.5640 -0.1513 H 0 0 0 0 0 0 -10.5263 -0.3141 -0.6215 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 33 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC02765054 > 14_S_12_21_16_15 > 16_S_14_26_18_17 > 19_R_21_25_18_20 > 21_S_23_14_19_22 > 48.5983 > 8.86948e-05 > 1 > 14_S_12_21_16_15 > 16_S_14_26_18_17 > 19_R_21_25_18_20 > 21_S_23_14_19_22 > 14_S_12_21_16_15 > 16_S_14_26_18_17 > 19_R_21_25_18_20 > 21_S_23_14_19_22 > ZINC02765054-211 $$$$ ZINC02765074 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.3979 5.0595 4.3772 C 0 0 0 0 0 0 1.4332 5.9157 3.5292 C 0 0 0 0 0 0 2.2494 6.6375 2.4356 C 0 0 0 0 0 0 0.8279 7.0098 4.4355 C 0 0 0 0 0 0 0.2933 5.0588 2.8798 C 0 0 2 0 0 0 -0.3900 5.7597 2.3965 H 0 0 0 0 0 0 -0.5771 4.2724 3.8993 C 0 0 0 0 0 0 -1.8007 3.5940 3.2505 C 0 0 0 0 0 0 -1.4494 2.8825 1.9757 C 0 0 0 0 0 0 -2.2498 1.9001 1.3065 C 0 0 0 0 0 0 -1.6783 1.4664 0.1336 C 0 0 0 0 0 0 -0.1377 2.2194 -0.1579 S 0 0 0 0 0 0 -0.2770 3.1432 1.3135 C 0 0 0 0 0 0 0.7747 4.1086 1.7487 C 0 0 0 0 0 0 -3.5834 1.4110 1.7568 C 0 0 0 0 0 0 -4.4451 2.1491 2.2395 O 0 0 0 0 0 0 -3.7242 0.0901 1.6450 N 0 0 0 0 0 0 -4.9764 -0.4295 1.2979 N 0 0 0 0 0 0 -5.0275 -1.7548 1.1372 C 0 0 0 0 0 0 -4.4088 -2.5206 1.8816 O 0 0 0 0 0 0 -5.9132 -2.3009 -0.0142 C 0 0 2 0 0 0 -6.9356 -2.0010 0.2143 H 0 0 0 0 0 0 -5.8325 -3.8553 -0.1359 C 0 0 2 0 0 0 -5.7806 -4.4182 0.7970 H 0 0 0 0 0 0 -4.6072 -4.0099 -1.0491 C 0 0 0 0 0 0 -5.2387 -3.2085 -2.1949 C 0 0 2 0 0 0 -4.6431 -3.1577 -3.1075 H 0 0 0 0 0 0 -5.5422 -1.8534 -1.4938 C 0 0 2 0 0 0 -6.4066 -1.3859 -1.9663 H 0 0 0 0 0 0 -4.3985 -0.8266 -1.6092 C 0 0 0 0 0 0 -3.2261 -1.2136 -1.7891 O 0 0 0 0 0 0 -6.5558 -3.9457 -2.3166 C 0 0 0 0 0 0 -6.9156 -4.3211 -1.0881 C 0 0 0 0 0 0 2.8799 4.2786 3.7900 H 0 0 0 0 0 0 3.1928 5.6711 4.8052 H 0 0 0 0 0 0 1.8882 4.5761 5.2104 H 0 0 0 0 0 0 1.6035 7.2170 1.7747 H 0 0 0 0 0 0 2.9761 7.3265 2.8672 H 0 0 0 0 0 0 2.8129 5.9387 1.8170 H 0 0 0 0 0 0 0.3372 6.5953 5.3152 H 0 0 0 0 0 0 1.5955 7.6914 4.8034 H 0 0 0 0 0 0 0.0920 7.6100 3.8991 H 0 0 0 0 0 0 -0.9293 4.9065 4.7103 H 0 0 0 0 0 0 0.0337 3.4947 4.3578 H 0 0 0 0 0 0 -2.5607 4.3465 3.0374 H 0 0 0 0 0 0 -2.2548 2.9044 3.9627 H 0 0 0 0 0 0 -2.1016 0.7744 -0.5956 H 0 0 0 0 0 0 1.6390 3.5335 2.0764 H 0 0 0 0 0 0 1.0993 4.6855 0.8830 H 0 0 0 0 0 0 -3.0049 -0.4570 1.1911 H 0 0 0 0 0 0 -5.3243 0.1297 0.5162 H 0 0 0 0 0 0 -4.3991 -5.0468 -1.3181 H 0 0 0 0 0 0 -3.6909 -3.5674 -0.6528 H 0 0 0 0 0 0 -7.0999 -4.0788 -3.2395 H 0 0 0 0 0 0 -7.8177 -4.8330 -0.7891 H 0 0 0 0 0 0 -4.7207 0.3543 -1.3561 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC02765074 > 5_R_2_14_7_6 > 21_R_19_28_23_22 > 23_R_21_33_25_24 > 26_S_28_32_25_27 > 28_S_30_21_26_29 > 18.4406 > 7.10365e-05 > 1 > 5_R_2_14_7_6 > 21_R_19_28_23_22 > 23_R_21_33_25_24 > 26_S_28_32_25_27 > 28_S_30_21_26_29 > 5_R_2_14_7_6 > 21_R_19_28_23_22 > 23_R_21_33_25_24 > 26_S_28_32_25_27 > 28_S_30_21_26_29 > ZINC02765074-212 $$$$ ZINC02765088 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.2259 -2.5591 0.6978 C 0 0 0 0 0 0 -1.8415 -3.2165 0.8835 C 0 0 0 0 0 0 -1.7228 -4.3256 -0.1843 C 0 0 0 0 0 0 -1.7947 -3.8768 2.2781 C 0 0 0 0 0 0 -0.7051 -2.1552 0.6900 C 0 0 2 0 0 0 -0.7546 -1.8292 -0.3507 H 0 0 0 0 0 0 0.7321 -2.7147 0.8778 C 0 0 0 0 0 0 1.8287 -1.7000 0.4969 C 0 0 0 0 0 0 1.5613 -0.3298 1.0546 C 0 0 0 0 0 0 2.5101 0.7403 1.1654 C 0 0 0 0 0 0 1.9471 1.8827 1.6865 C 0 0 0 0 0 0 0.2642 1.6678 2.0717 S 0 0 0 0 0 0 0.3167 0.0200 1.5129 C 0 0 0 0 0 0 -0.8857 -0.8651 1.5361 C 0 0 0 0 0 0 3.9378 0.6725 0.7288 C 0 0 0 0 0 0 4.3037 0.0136 -0.2415 O 0 0 0 0 0 0 4.7700 1.3567 1.5170 N 0 0 0 0 0 0 6.1215 1.5391 1.1959 N 0 0 0 0 0 0 6.7458 2.6444 1.6065 C 0 0 0 0 0 0 6.1589 3.5247 2.2452 O 0 0 0 0 0 0 8.2445 2.7319 1.3024 C 0 0 2 0 0 0 8.7114 2.0143 1.9812 H 0 0 0 0 0 0 8.9620 4.0889 1.5105 C 0 0 2 0 0 0 9.0328 4.3796 2.5588 H 0 0 0 0 0 0 8.4056 5.1987 0.5879 C 0 0 0 0 0 0 8.9230 4.7869 -0.8048 C 0 0 0 0 0 0 9.6623 3.4685 -0.5103 C 0 0 1 0 0 0 10.3642 3.1741 -1.2922 H 0 0 0 0 0 0 10.3021 3.7872 0.8404 C 0 0 0 0 0 0 8.6057 2.3850 -0.1651 C 0 0 1 0 0 0 7.7505 2.4723 -0.8362 H 0 0 0 0 0 0 9.0782 0.9286 -0.2625 C 0 0 0 0 0 0 10.2119 0.6878 -0.7263 O 0 0 0 0 0 0 -3.2920 -2.0336 -0.2558 H 0 0 0 0 0 0 -4.0261 -3.2998 0.7169 H 0 0 0 0 0 0 -3.4482 -1.8414 1.4876 H 0 0 0 0 0 0 -0.8293 -4.9349 -0.0526 H 0 0 0 0 0 0 -2.5704 -5.0105 -0.1434 H 0 0 0 0 0 0 -1.6919 -3.9090 -1.1918 H 0 0 0 0 0 0 -1.8980 -3.1498 3.0827 H 0 0 0 0 0 0 -2.6026 -4.5994 2.3975 H 0 0 0 0 0 0 -0.8625 -4.4174 2.4415 H 0 0 0 0 0 0 0.8725 -2.9841 1.9246 H 0 0 0 0 0 0 0.8953 -3.6235 0.3020 H 0 0 0 0 0 0 2.7972 -2.0716 0.8340 H 0 0 0 0 0 0 1.8980 -1.6346 -0.5896 H 0 0 0 0 0 0 2.4171 2.8429 1.8453 H 0 0 0 0 0 0 -1.0932 -1.1187 2.5743 H 0 0 0 0 0 0 -1.7456 -0.2982 1.1800 H 0 0 0 0 0 0 4.5056 1.9408 2.2947 H 0 0 0 0 0 0 6.5758 0.7610 0.6987 H 0 0 0 0 0 0 7.3185 5.2699 0.6205 H 0 0 0 0 0 0 8.8070 6.1720 0.8708 H 0 0 0 0 0 0 8.1191 4.6597 -1.5307 H 0 0 0 0 0 0 9.6119 5.5349 -1.1984 H 0 0 0 0 0 0 10.9796 4.6416 0.8082 H 0 0 0 0 0 0 10.8285 2.9324 1.2708 H 0 0 0 0 0 0 8.2600 0.0784 0.1580 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC02765088 > 5_R_2_14_7_6 > 21_R_19_30_23_22 > 23_R_21_29_25_24 > 27_S_30_29_26_28 > 30_R_32_21_27_31 > 9.91228 > 0.00013677 > 1 > 5_R_2_14_7_6 > 21_R_19_30_23_22 > 23_R_21_29_25_24 > 27_S_30_29_26_28 > 30_R_32_21_27_31 > 5_R_2_14_7_6 > 21_R_19_30_23_22 > 23_R_21_29_25_24 > 27_S_30_29_26_28 > 30_R_32_21_27_31 > ZINC02765088-213 $$$$ ZINC02765236 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.2028 -6.0597 1.1751 C 0 0 0 0 0 0 1.2849 -4.9836 0.5803 C 0 0 0 0 0 0 1.9545 -4.2479 -0.4321 O 0 0 0 0 0 0 1.8844 -4.6314 -1.7221 C 0 0 0 0 0 0 1.4832 -5.7518 -2.0495 O 0 0 0 0 0 0 2.4300 -3.6243 -2.6499 C 0 0 0 0 0 0 3.1640 -3.9590 -3.8510 C 0 0 0 0 0 0 3.6505 -2.8468 -4.4984 C 0 0 0 0 0 0 3.1147 -1.3871 -3.7315 S 0 0 0 0 0 0 2.2807 -2.2563 -2.4617 C 0 0 0 0 0 0 1.5679 -1.6307 -1.4784 N 0 0 0 0 0 0 1.4453 -0.3286 -1.1700 C 0 0 0 0 0 0 2.0764 0.5731 -1.7291 O 0 0 0 0 0 0 0.5302 0.0040 0.0389 C 0 0 1 0 0 0 0.8719 -0.6425 0.8485 H 0 0 0 0 0 0 0.6924 1.4697 0.5300 C 0 0 0 0 0 0 -0.1019 2.4625 -0.3076 C 0 0 0 0 0 0 -1.1105 2.1016 -1.1212 C 0 0 0 0 0 0 -1.5771 0.6640 -1.2875 C 0 0 0 0 0 0 -0.9887 -0.2660 -0.1982 C 0 0 1 0 0 0 -1.5003 -0.0306 0.7346 H 0 0 0 0 0 0 -1.3422 -1.7444 -0.4468 C 0 0 0 0 0 0 -0.5186 -2.6045 -0.0602 O 0 0 0 0 0 0 4.5221 -2.7473 -5.7133 C 0 0 0 0 0 0 3.7846 -2.8416 -7.0625 C 0 0 0 0 0 0 3.6454 -4.2733 -7.6218 C 0 0 0 0 0 0 2.2206 -4.8508 -7.5935 C 0 0 0 0 0 0 1.5527 -4.9554 -6.2118 C 0 0 0 0 0 0 2.2275 -5.9197 -5.2111 C 0 0 0 0 0 0 3.4017 -5.3560 -4.3756 C 0 0 0 0 0 0 1.6952 -6.5938 1.9777 H 0 0 0 0 0 0 2.4936 -6.7886 0.4188 H 0 0 0 0 0 0 3.1086 -5.6139 1.5854 H 0 0 0 0 0 0 0.9889 -4.2832 1.3615 H 0 0 0 0 0 0 0.3608 -5.4207 0.1980 H 0 0 0 0 0 0 0.9272 -2.2150 -0.9200 H 0 0 0 0 0 0 0.3605 1.5537 1.5644 H 0 0 0 0 0 0 1.7434 1.7610 0.5221 H 0 0 0 0 0 0 0.1773 3.5017 -0.2245 H 0 0 0 0 0 0 -1.6250 2.8467 -1.7090 H 0 0 0 0 0 0 -1.2948 0.3126 -2.2809 H 0 0 0 0 0 0 -2.6664 0.6331 -1.2448 H 0 0 0 0 0 0 5.0202 -1.7775 -5.6792 H 0 0 0 0 0 0 5.3368 -3.4688 -5.6608 H 0 0 0 0 0 0 2.8269 -2.3203 -7.0228 H 0 0 0 0 0 0 4.3808 -2.2819 -7.7840 H 0 0 0 0 0 0 3.9595 -4.2561 -8.6661 H 0 0 0 0 0 0 4.3436 -4.9557 -7.1406 H 0 0 0 0 0 0 1.5853 -4.2360 -8.2325 H 0 0 0 0 0 0 2.2315 -5.8385 -8.0557 H 0 0 0 0 0 0 1.4060 -3.9662 -5.7781 H 0 0 0 0 0 0 0.5397 -5.3236 -6.3789 H 0 0 0 0 0 0 1.4483 -6.2231 -4.5128 H 0 0 0 0 0 0 2.5306 -6.8401 -5.7097 H 0 0 0 0 0 0 3.6107 -6.0398 -3.5529 H 0 0 0 0 0 0 4.3114 -5.3873 -4.9693 H 0 0 0 0 0 0 -2.4261 -2.0016 -1.0084 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 57 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC02765236 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > -2.5867 > 9.18397e-05 > 1 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > ZINC02765236-214 $$$$ ZINC02765237 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.6486 -1.2077 5.0897 C 0 0 0 0 0 0 1.4311 -0.3164 4.8226 C 0 0 0 0 0 0 0.8386 -0.6595 3.5807 O 0 0 0 0 0 0 1.1669 -0.0056 2.4429 C 0 0 0 0 0 0 1.8952 0.9912 2.4557 O 0 0 0 0 0 0 0.5011 -0.5537 1.2486 C 0 0 0 0 0 0 0.0744 0.2502 0.1242 C 0 0 0 0 0 0 -0.6330 -0.4788 -0.8057 C 0 0 0 0 0 0 -0.6956 -2.1611 -0.3809 S 0 0 0 0 0 0 0.2099 -1.9006 1.0780 C 0 0 0 0 0 0 0.4974 -2.9879 1.8371 N 0 0 0 0 0 0 1.7217 -3.4458 2.1320 C 0 0 0 0 0 0 2.7438 -2.7785 1.9399 O 0 0 0 0 0 0 1.8047 -4.8129 2.8575 C 0 0 2 0 0 0 1.0684 -4.7714 3.6617 H 0 0 0 0 0 0 3.2002 -5.0016 3.5168 C 0 0 0 0 0 0 3.4178 -6.3913 4.0839 C 0 0 0 0 0 0 2.6534 -7.4460 3.7632 C 0 0 0 0 0 0 1.4798 -7.3636 2.8066 C 0 0 0 0 0 0 1.4514 -6.0558 1.9779 C 0 0 1 0 0 0 2.1988 -6.1266 1.1870 H 0 0 0 0 0 0 0.0787 -5.9810 1.2874 C 0 0 0 0 0 0 -0.8138 -5.2975 1.8408 O 0 0 0 0 0 0 -1.3109 -0.0283 -2.0637 C 0 0 0 0 0 0 -0.3923 0.1052 -3.2933 C 0 0 0 0 0 0 0.2498 1.4976 -3.4713 C 0 0 0 0 0 0 1.7631 1.5608 -3.2045 C 0 0 0 0 0 0 2.2297 1.1435 -1.7991 C 0 0 0 0 0 0 1.7428 2.0366 -0.6360 C 0 0 0 0 0 0 0.3436 1.7256 -0.0542 C 0 0 0 0 0 0 3.3998 -1.0918 4.3074 H 0 0 0 0 0 0 3.1130 -0.9633 6.0442 H 0 0 0 0 0 0 2.3564 -2.2572 5.1148 H 0 0 0 0 0 0 1.7060 0.7384 4.8632 H 0 0 0 0 0 0 0.6886 -0.4724 5.6049 H 0 0 0 0 0 0 -0.2036 -3.7483 1.8656 H 0 0 0 0 0 0 3.9954 -4.8235 2.7914 H 0 0 0 0 0 0 3.3330 -4.2711 4.3138 H 0 0 0 0 0 0 4.2504 -6.5154 4.7598 H 0 0 0 0 0 0 2.8507 -8.4122 4.2028 H 0 0 0 0 0 0 0.5616 -7.4646 3.3878 H 0 0 0 0 0 0 1.5110 -8.2158 2.1264 H 0 0 0 0 0 0 -2.0757 -0.7679 -2.3053 H 0 0 0 0 0 0 -1.8712 0.8898 -1.8905 H 0 0 0 0 0 0 0.3477 -0.6963 -3.3178 H 0 0 0 0 0 0 -1.0188 -0.0638 -4.1699 H 0 0 0 0 0 0 0.0982 1.8041 -4.5070 H 0 0 0 0 0 0 -0.2738 2.2521 -2.8875 H 0 0 0 0 0 0 2.2681 0.9244 -3.9325 H 0 0 0 0 0 0 2.1146 2.5730 -3.4075 H 0 0 0 0 0 0 2.0074 0.0920 -1.6166 H 0 0 0 0 0 0 3.3194 1.1870 -1.8035 H 0 0 0 0 0 0 1.8101 3.0900 -0.9069 H 0 0 0 0 0 0 2.4647 1.9055 0.1693 H 0 0 0 0 0 0 -0.4169 2.1752 -0.6870 H 0 0 0 0 0 0 0.2283 2.2504 0.8940 H 0 0 0 0 0 0 -0.0614 -6.6285 0.2309 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 57 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC02765237 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > 1.37349 > 5.89991e-05 > 1 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > ZINC02765237-215 $$$$ ZINC02765238 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.0557 5.2376 -2.6492 C 0 0 0 0 0 0 2.2230 5.1459 -1.3678 C 0 0 0 0 0 0 1.9998 3.7837 -1.0585 O 0 0 0 0 0 0 1.2677 3.4644 0.0273 C 0 0 0 0 0 0 0.8717 4.3158 0.8285 O 0 0 0 0 0 0 1.0200 2.0246 0.1411 C 0 0 0 0 0 0 2.0509 1.0147 0.0815 C 0 0 0 0 0 0 1.5539 -0.2529 0.2810 C 0 0 0 0 0 0 -0.1599 -0.2254 0.5713 S 0 0 0 0 0 0 -0.2423 1.4972 0.3586 C 0 0 0 0 0 0 -1.4590 2.0907 0.4524 N 0 0 0 0 0 0 -2.0433 2.8870 -0.4538 C 0 0 0 0 0 0 -1.4542 3.3106 -1.4545 O 0 0 0 0 0 0 -3.4870 3.3482 -0.1393 C 0 0 1 0 0 0 -3.5027 3.5916 0.9244 H 0 0 0 0 0 0 -3.8303 4.6519 -0.9113 C 0 0 0 0 0 0 -5.2899 5.0493 -0.7989 C 0 0 0 0 0 0 -6.2517 4.2131 -0.3788 C 0 0 0 0 0 0 -5.9860 2.7803 0.0429 C 0 0 0 0 0 0 -4.5868 2.2656 -0.3750 C 0 0 2 0 0 0 -4.6027 2.0329 -1.4403 H 0 0 0 0 0 0 -4.3388 0.9411 0.3684 C 0 0 0 0 0 0 -3.6826 0.9869 1.4352 O 0 0 0 0 0 0 2.2747 -1.5652 0.3148 C 0 0 0 0 0 0 2.9488 -1.8997 1.6610 C 0 0 0 0 0 0 4.4044 -1.4024 1.8046 C 0 0 0 0 0 0 4.6176 -0.2340 2.7853 C 0 0 0 0 0 0 3.8399 1.0657 2.5066 C 0 0 0 0 0 0 4.2006 1.8050 1.1979 C 0 0 0 0 0 0 3.5268 1.2819 -0.0883 C 0 0 0 0 0 0 3.2414 6.2773 -2.9173 H 0 0 0 0 0 0 4.0186 4.7420 -2.5266 H 0 0 0 0 0 0 2.5358 4.7636 -3.4823 H 0 0 0 0 0 0 1.2660 5.6528 -1.5025 H 0 0 0 0 0 0 2.7425 5.6344 -0.5423 H 0 0 0 0 0 0 -2.1661 1.6322 1.0506 H 0 0 0 0 0 0 -3.2088 5.4677 -0.5413 H 0 0 0 0 0 0 -3.6085 4.5425 -1.9737 H 0 0 0 0 0 0 -5.5437 6.0547 -1.0987 H 0 0 0 0 0 0 -7.2740 4.5536 -0.3120 H 0 0 0 0 0 0 -6.1047 2.7188 1.1260 H 0 0 0 0 0 0 -6.7483 2.1312 -0.3897 H 0 0 0 0 0 0 1.5416 -2.3467 0.1091 H 0 0 0 0 0 0 2.9837 -1.6366 -0.5093 H 0 0 0 0 0 0 2.3241 -1.5879 2.4994 H 0 0 0 0 0 0 2.9841 -2.9878 1.7269 H 0 0 0 0 0 0 5.0006 -2.2355 2.1788 H 0 0 0 0 0 0 4.8438 -1.1787 0.8348 H 0 0 0 0 0 0 4.3514 -0.5768 3.7861 H 0 0 0 0 0 0 5.6827 -0.0045 2.8304 H 0 0 0 0 0 0 2.7667 0.8896 2.5830 H 0 0 0 0 0 0 4.0575 1.7460 3.3307 H 0 0 0 0 0 0 3.8874 2.8420 1.3242 H 0 0 0 0 0 0 5.2820 1.8429 1.0660 H 0 0 0 0 0 0 3.7012 1.9880 -0.8984 H 0 0 0 0 0 0 4.0384 0.3869 -0.4298 H 0 0 0 0 0 0 -4.8343 -0.0899 -0.1289 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 57 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC02765238 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 3.82867 > 6.20238e-05 > 1 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > ZINC02765238-216 $$$$ ZINC02765239 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -2.0129 -2.7904 2.2182 C 0 0 0 0 0 0 -1.5119 -3.0799 0.8004 C 0 0 0 0 0 0 -0.2567 -2.4476 0.6178 O 0 0 0 0 0 0 0.5457 -2.8140 -0.3959 C 0 0 0 0 0 0 0.3241 -3.8055 -1.0971 O 0 0 0 0 0 0 1.7516 -1.9795 -0.4822 C 0 0 0 0 0 0 3.0835 -2.5107 -0.6582 C 0 0 0 0 0 0 4.0509 -1.5336 -0.5993 C 0 0 0 0 0 0 3.3447 0.0459 -0.4544 S 0 0 0 0 0 0 1.7200 -0.5974 -0.3916 C 0 0 0 0 0 0 0.6259 0.2133 -0.3456 N 0 0 0 0 0 0 0.4912 1.4294 0.2027 C 0 0 0 0 0 0 1.3610 1.9514 0.9072 O 0 0 0 0 0 0 -0.8154 2.1996 -0.1294 C 0 0 2 0 0 0 -0.8840 2.1950 -1.2182 H 0 0 0 0 0 0 -0.7566 3.6859 0.3220 C 0 0 0 0 0 0 -1.0558 3.8597 1.8053 C 0 0 0 0 0 0 -1.6680 2.9209 2.5497 C 0 0 0 0 0 0 -2.1413 1.5881 1.9903 C 0 0 0 0 0 0 -2.1265 1.5764 0.4428 C 0 0 2 0 0 0 -2.9451 2.2155 0.1125 H 0 0 0 0 0 0 -2.5016 0.1951 -0.1248 C 0 0 0 0 0 0 -1.8660 -0.2310 -1.1160 O 0 0 0 0 0 0 5.5431 -1.6593 -0.6449 C 0 0 0 0 0 0 6.1524 -1.7687 -2.0555 C 0 0 0 0 0 0 6.2916 -3.2113 -2.5862 C 0 0 0 0 0 0 5.3352 -3.5827 -3.7315 C 0 0 0 0 0 0 3.8310 -3.4738 -3.4282 C 0 0 0 0 0 0 3.2945 -4.4322 -2.3417 C 0 0 0 0 0 0 3.4195 -3.9677 -0.8713 C 0 0 0 0 0 0 -1.3295 -3.1833 2.9695 H 0 0 0 0 0 0 -2.1110 -1.7159 2.3761 H 0 0 0 0 0 0 -2.9951 -3.2340 2.3760 H 0 0 0 0 0 0 -2.2183 -2.7097 0.0566 H 0 0 0 0 0 0 -1.4262 -4.1579 0.6592 H 0 0 0 0 0 0 -0.2640 -0.1364 -0.7411 H 0 0 0 0 0 0 0.2237 4.1124 0.1061 H 0 0 0 0 0 0 -1.4770 4.2758 -0.2439 H 0 0 0 0 0 0 -0.7522 4.7919 2.2566 H 0 0 0 0 0 0 -1.8348 3.0892 3.6029 H 0 0 0 0 0 0 -3.1512 1.3865 2.3492 H 0 0 0 0 0 0 -1.5053 0.7935 2.3823 H 0 0 0 0 0 0 5.8769 -2.4791 -0.0095 H 0 0 0 0 0 0 5.9608 -0.7683 -0.1744 H 0 0 0 0 0 0 7.1622 -1.3617 -1.9915 H 0 0 0 0 0 0 5.6303 -1.1193 -2.7597 H 0 0 0 0 0 0 6.2207 -3.9382 -1.7791 H 0 0 0 0 0 0 7.3060 -3.3303 -2.9690 H 0 0 0 0 0 0 5.5562 -4.5992 -4.0590 H 0 0 0 0 0 0 5.5571 -2.9449 -4.5882 H 0 0 0 0 0 0 3.3053 -3.7119 -4.3537 H 0 0 0 0 0 0 3.5527 -2.4403 -3.2228 H 0 0 0 0 0 0 3.7270 -5.4258 -2.4581 H 0 0 0 0 0 0 2.2332 -4.5630 -2.5500 H 0 0 0 0 0 0 4.4221 -4.1809 -0.5097 H 0 0 0 0 0 0 2.7821 -4.5966 -0.2493 H 0 0 0 0 0 0 -3.4275 -0.4242 0.4391 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 57 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC02765239 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > -4.7555 > 0.000100397 > 1 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > ZINC02765239-217 $$$$ ZINC02767147 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.6575 3.9748 0.3182 C 0 0 0 0 0 0 -1.2536 3.4036 0.3919 C 0 0 0 0 0 0 -0.2688 4.0795 1.1429 C 0 0 0 0 0 0 1.0428 3.5737 1.2163 C 0 0 0 0 0 0 1.3859 2.3892 0.5363 C 0 0 0 0 0 0 0.4001 1.7073 -0.2061 C 0 0 0 0 0 0 -0.9163 2.2084 -0.2876 C 0 0 0 0 0 0 -1.9451 1.4578 -1.1129 C 0 0 0 0 0 0 2.7480 1.8587 0.6330 C 0 0 0 0 0 0 3.3295 1.4669 1.8083 C 0 0 0 0 0 0 4.9260 0.8417 1.5691 S 0 0 0 0 0 0 4.8474 1.1199 -0.1614 C 0 0 0 0 0 0 3.6202 1.6714 -0.5014 C 0 0 0 0 0 0 3.2529 2.0347 -1.8751 C 0 0 0 0 0 0 2.7114 3.0964 -2.1983 O 0 0 0 0 0 0 3.4907 1.0449 -2.7454 O 0 0 0 0 0 0 3.3232 1.2768 -4.1326 C 0 0 0 0 0 0 5.9107 0.8799 -0.9803 N 0 0 0 0 0 0 6.8958 -0.0230 -0.8529 C 0 0 0 0 0 0 6.9127 -0.8856 0.0308 O 0 0 0 0 0 0 8.0763 0.0915 -1.8545 C 0 0 1 0 0 0 8.3940 1.1342 -1.8079 H 0 0 0 0 0 0 9.2970 -0.7755 -1.4375 C 0 0 0 0 0 0 9.1437 -2.2371 -1.8361 C 0 0 0 0 0 0 8.2606 -2.6624 -2.7574 C 0 0 0 0 0 0 7.3256 -1.7304 -3.5121 C 0 0 0 0 0 0 7.7247 -0.2450 -3.3370 C 0 0 1 0 0 0 8.6325 -0.0869 -3.9187 H 0 0 0 0 0 0 6.7045 0.7056 -3.9893 C 0 0 0 0 0 0 6.4770 1.7983 -3.4207 O 0 0 0 0 0 0 -2.9180 4.2071 -0.7145 H 0 0 0 0 0 0 -3.3813 3.2594 0.7083 H 0 0 0 0 0 0 -2.7446 4.8924 0.9000 H 0 0 0 0 0 0 -0.5090 4.9953 1.6619 H 0 0 0 0 0 0 1.7945 4.1010 1.7849 H 0 0 0 0 0 0 0.6682 0.7957 -0.7209 H 0 0 0 0 0 0 -2.7829 1.1462 -0.4894 H 0 0 0 0 0 0 -2.3220 2.0905 -1.9165 H 0 0 0 0 0 0 -1.5141 0.5650 -1.5668 H 0 0 0 0 0 0 2.9039 1.4900 2.7983 H 0 0 0 0 0 0 2.2967 1.5626 -4.3623 H 0 0 0 0 0 0 3.9923 2.0677 -4.4746 H 0 0 0 0 0 0 3.5605 0.3711 -4.6901 H 0 0 0 0 0 0 5.9699 1.3931 -1.8756 H 0 0 0 0 0 0 10.2039 -0.3881 -1.9009 H 0 0 0 0 0 0 9.4557 -0.7175 -0.3600 H 0 0 0 0 0 0 9.7888 -2.9464 -1.3405 H 0 0 0 0 0 0 8.1799 -3.7147 -2.9844 H 0 0 0 0 0 0 7.3386 -1.9904 -4.5711 H 0 0 0 0 0 0 6.3048 -1.8934 -3.1635 H 0 0 0 0 0 0 6.1548 0.3326 -5.0466 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC02767147 > 21_S_19_27_23_22 > 27_R_29_21_26_28 > -14.3379 > 6.5002e-05 > 1 > 21_S_19_27_23_22 > 27_R_29_21_26_28 > 21_S_19_27_23_22 > 27_R_29_21_26_28 > ZINC02767147-218 $$$$ ZINC02767148 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 10.3370 2.3087 0.1350 C 0 0 0 0 0 0 8.8874 1.8991 -0.0484 C 0 0 0 0 0 0 8.1657 2.3847 -1.1595 C 0 0 0 0 0 0 6.8182 2.0233 -1.3465 C 0 0 0 0 0 0 6.1778 1.1757 -0.4216 C 0 0 0 0 0 0 6.8976 0.6844 0.6846 C 0 0 0 0 0 0 8.2485 1.0426 0.8805 C 0 0 0 0 0 0 8.9899 0.5066 2.0914 C 0 0 0 0 0 0 4.7834 0.7796 -0.6194 C 0 0 0 0 0 0 4.4039 -0.4794 -0.9997 C 0 0 0 0 0 0 2.6903 -0.6120 -1.2067 S 0 0 0 0 0 0 2.4468 1.0425 -0.7171 C 0 0 0 0 0 0 3.6602 1.6735 -0.4617 C 0 0 0 0 0 0 3.7951 3.0871 -0.0708 C 0 0 0 0 0 0 4.6668 3.5366 0.6798 O 0 0 0 0 0 0 2.8923 3.8919 -0.6658 O 0 0 0 0 0 0 2.8282 5.2572 -0.3048 C 0 0 0 0 0 0 1.1670 1.4904 -0.6637 N 0 0 0 0 0 0 0.5353 1.9994 0.4028 C 0 0 0 0 0 0 1.1228 2.2927 1.4491 O 0 0 0 0 0 0 -0.9675 2.3292 0.2277 C 0 0 2 0 0 0 -1.0581 2.8161 -0.7446 H 0 0 0 0 0 0 -1.4343 3.3545 1.2980 C 0 0 0 0 0 0 -2.9347 3.5763 1.3047 C 0 0 0 0 0 0 -3.8050 2.7493 0.7056 C 0 0 0 0 0 0 -3.3858 1.5065 -0.0563 C 0 0 0 0 0 0 -1.9175 1.0899 0.2053 C 0 0 1 0 0 0 -1.8588 0.6071 1.1814 H 0 0 0 0 0 0 -1.5460 0.0263 -0.8429 C 0 0 0 0 0 0 -0.9428 0.4104 -1.8722 O 0 0 0 0 0 0 10.9832 1.4311 0.1407 H 0 0 0 0 0 0 10.6693 2.9653 -0.6692 H 0 0 0 0 0 0 10.4640 2.8422 1.0770 H 0 0 0 0 0 0 8.6380 3.0405 -1.8755 H 0 0 0 0 0 0 6.2704 2.3976 -2.1988 H 0 0 0 0 0 0 6.3947 0.0367 1.3883 H 0 0 0 0 0 0 9.8533 -0.0817 1.7815 H 0 0 0 0 0 0 9.3326 1.3276 2.7211 H 0 0 0 0 0 0 8.3480 -0.1332 2.6977 H 0 0 0 0 0 0 5.0322 -1.3341 -1.1916 H 0 0 0 0 0 0 2.6111 5.3627 0.7590 H 0 0 0 0 0 0 3.7696 5.7628 -0.5228 H 0 0 0 0 0 0 2.0346 5.7506 -0.8652 H 0 0 0 0 0 0 0.4925 1.0867 -1.3359 H 0 0 0 0 0 0 -1.1554 3.0218 2.2988 H 0 0 0 0 0 0 -0.9335 4.3084 1.1317 H 0 0 0 0 0 0 -3.2959 4.4382 1.8452 H 0 0 0 0 0 0 -4.8633 2.9609 0.7378 H 0 0 0 0 0 0 -3.5439 1.6923 -1.1200 H 0 0 0 0 0 0 -4.0440 0.6802 0.2149 H 0 0 0 0 0 0 -1.8936 -1.1480 -0.6081 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC02767148 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > -7.345 > 4.84245e-05 > 1 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > ZINC02767148-219 $$$$ ZINC02767149 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 7.9977 0.5529 0.2795 C 0 0 0 0 0 0 6.4949 0.6763 0.1090 C 0 0 0 0 0 0 5.6743 0.7718 1.2531 C 0 0 0 0 0 0 4.2775 0.8824 1.1205 C 0 0 0 0 0 0 3.6874 0.8921 -0.1574 C 0 0 0 0 0 0 4.5036 0.8024 -1.3018 C 0 0 0 0 0 0 5.9051 0.6923 -1.1782 C 0 0 0 0 0 0 6.7554 0.5892 -2.4310 C 0 0 0 0 0 0 2.2389 1.0247 -0.3032 C 0 0 0 0 0 0 1.6164 2.2081 -0.5954 C 0 0 0 0 0 0 -0.0977 2.0241 -0.7528 S 0 0 0 0 0 0 -0.0058 0.3246 -0.3793 C 0 0 0 0 0 0 1.3135 -0.0787 -0.1985 C 0 0 0 0 0 0 1.7282 -1.4691 0.0565 C 0 0 0 0 0 0 2.6909 -1.8103 0.7505 O 0 0 0 0 0 0 0.9749 -2.3755 -0.5980 O 0 0 0 0 0 0 1.1849 -3.7548 -0.3698 C 0 0 0 0 0 0 -1.1744 -0.3636 -0.3337 N 0 0 0 0 0 0 -1.6549 -1.0692 0.6990 C 0 0 0 0 0 0 -0.9821 -1.3243 1.7031 O 0 0 0 0 0 0 -3.0719 -1.6708 0.5301 C 0 0 1 0 0 0 -3.1033 -2.0900 -0.4769 H 0 0 0 0 0 0 -3.2922 -2.8464 1.5221 C 0 0 0 0 0 0 -4.7205 -3.3562 1.5434 C 0 0 0 0 0 0 -5.7556 -2.6712 1.0338 C 0 0 0 0 0 0 -5.6123 -1.3159 0.3680 C 0 0 0 0 0 0 -4.2429 -0.6423 0.6306 C 0 0 2 0 0 0 -4.2417 -0.2334 1.6415 H 0 0 0 0 0 0 -4.1232 0.5503 -0.3345 C 0 0 0 0 0 0 -3.4956 0.3717 -1.4046 O 0 0 0 0 0 0 8.5062 1.3851 -0.2071 H 0 0 0 0 0 0 8.2794 0.5569 1.3326 H 0 0 0 0 0 0 8.3543 -0.3793 -0.1587 H 0 0 0 0 0 0 6.1070 0.7555 2.2423 H 0 0 0 0 0 0 3.6511 0.9468 1.9987 H 0 0 0 0 0 0 4.0389 0.8155 -2.2771 H 0 0 0 0 0 0 7.4628 1.4168 -2.4813 H 0 0 0 0 0 0 7.3119 -0.3479 -2.4367 H 0 0 0 0 0 0 6.1408 0.6185 -3.3310 H 0 0 0 0 0 0 2.0646 3.1783 -0.7361 H 0 0 0 0 0 0 0.4811 -4.3386 -0.9624 H 0 0 0 0 0 0 2.1973 -4.0469 -0.6509 H 0 0 0 0 0 0 1.0287 -3.9976 0.6822 H 0 0 0 0 0 0 -1.9384 -0.0480 -0.9555 H 0 0 0 0 0 0 -2.6238 -3.6689 1.2667 H 0 0 0 0 0 0 -3.0452 -2.5435 2.5406 H 0 0 0 0 0 0 -4.8885 -4.3107 2.0188 H 0 0 0 0 0 0 -6.7514 -3.0868 1.0718 H 0 0 0 0 0 0 -6.4067 -0.6570 0.7208 H 0 0 0 0 0 0 -5.7716 -1.4470 -0.7037 H 0 0 0 0 0 0 -4.6828 1.6123 0.0032 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC02767149 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > -7.32123 > 5.82906e-05 > 1 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > ZINC02767149-220 $$$$ ZINC02767150 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.5591 -8.3134 -3.4858 C 0 0 0 0 0 0 -6.2122 -6.9220 -2.9894 C 0 0 0 0 0 0 -5.7861 -5.9441 -3.9129 C 0 0 0 0 0 0 -5.4498 -4.6496 -3.4750 C 0 0 0 0 0 0 -5.5307 -4.3197 -2.1075 C 0 0 0 0 0 0 -5.9636 -5.2927 -1.1852 C 0 0 0 0 0 0 -6.3020 -6.5936 -1.6152 C 0 0 0 0 0 0 -6.7471 -7.6220 -0.5918 C 0 0 0 0 0 0 -5.2022 -2.9697 -1.6445 C 0 0 0 0 0 0 -6.1093 -2.1229 -1.0677 C 0 0 0 0 0 0 -5.4106 -0.5882 -0.6761 S 0 0 0 0 0 0 -3.8372 -1.0762 -1.2797 C 0 0 0 0 0 0 -3.8921 -2.3766 -1.7614 C 0 0 0 0 0 0 -2.7319 -3.0789 -2.3230 C 0 0 0 0 0 0 -2.4223 -4.2445 -2.0577 O 0 0 0 0 0 0 -2.0805 -2.3425 -3.2325 O 0 0 0 0 0 0 -0.8578 -2.8139 -3.7701 C 0 0 0 0 0 0 -2.7440 -0.2677 -1.1798 N 0 0 0 0 0 0 -2.6750 1.0727 -1.1756 C 0 0 0 0 0 0 -3.6507 1.8007 -1.3840 O 0 0 0 0 0 0 -1.2940 1.6961 -0.8374 C 0 0 2 0 0 0 -0.9800 1.2152 0.0902 H 0 0 0 0 0 0 -1.3833 3.2213 -0.5524 C 0 0 0 0 0 0 -1.4127 4.0564 -1.8254 C 0 0 0 0 0 0 -1.0285 3.5863 -3.0258 C 0 0 0 0 0 0 -0.5108 2.1731 -3.2435 C 0 0 0 0 0 0 -0.1810 1.4661 -1.9064 C 0 0 2 0 0 0 0.7276 1.9251 -1.5175 H 0 0 0 0 0 0 0.2172 -0.0061 -2.1171 C 0 0 0 0 0 0 -0.1394 -0.8381 -1.2514 O 0 0 0 0 0 0 -5.9081 -9.0545 -3.0219 H 0 0 0 0 0 0 -7.5938 -8.5574 -3.2457 H 0 0 0 0 0 0 -6.4376 -8.3913 -4.5663 H 0 0 0 0 0 0 -5.7077 -6.1793 -4.9639 H 0 0 0 0 0 0 -5.1228 -3.9067 -4.1883 H 0 0 0 0 0 0 -6.0196 -5.0318 -0.1384 H 0 0 0 0 0 0 -6.0666 -8.4735 -0.5893 H 0 0 0 0 0 0 -6.7585 -7.2014 0.4140 H 0 0 0 0 0 0 -7.7520 -7.9773 -0.8188 H 0 0 0 0 0 0 -7.1526 -2.3058 -0.8682 H 0 0 0 0 0 0 -0.4690 -2.0945 -4.4903 H 0 0 0 0 0 0 -0.1132 -2.9381 -2.9825 H 0 0 0 0 0 0 -0.9935 -3.7689 -4.2777 H 0 0 0 0 0 0 -1.8067 -0.7036 -1.1731 H 0 0 0 0 0 0 -2.2710 3.4475 0.0396 H 0 0 0 0 0 0 -0.5290 3.5387 0.0450 H 0 0 0 0 0 0 -1.7622 5.0733 -1.7319 H 0 0 0 0 0 0 -1.0917 4.2171 -3.8995 H 0 0 0 0 0 0 0.3828 2.2112 -3.8675 H 0 0 0 0 0 0 -1.2563 1.6041 -3.8006 H 0 0 0 0 0 0 0.8690 -0.2911 -3.1433 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC02767150 > 21_R_19_27_23_22 > 27_S_29_21_26_28 > -14.1794 > 5.48485e-05 > 1 > 21_R_19_27_23_22 > 27_S_29_21_26_28 > 21_R_19_27_23_22 > 27_S_29_21_26_28 > ZINC02767150-221 $$$$ ZINC02767824 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.2355 -0.4406 0.4316 C 0 0 0 0 0 0 -4.8227 0.0820 0.2481 C 0 0 0 0 0 0 -3.8601 -0.1564 1.2519 C 0 0 0 0 0 0 -2.5444 0.3217 1.1050 C 0 0 0 0 0 0 -2.1780 1.0476 -0.0443 C 0 0 0 0 0 0 -3.1358 1.2786 -1.0527 C 0 0 0 0 0 0 -4.4574 0.8045 -0.9132 C 0 0 0 0 0 0 -5.4644 1.0808 -2.0145 C 0 0 0 0 0 0 -0.8061 1.5391 -0.1921 C 0 0 0 0 0 0 0.2928 0.7264 -0.2767 C 0 0 0 0 0 0 1.7548 1.6252 -0.5209 S 0 0 0 0 0 0 0.9005 3.1422 -0.4507 C 0 0 0 0 0 0 -0.4624 2.9377 -0.2915 C 0 0 0 0 0 0 -1.4368 4.0329 -0.2417 C 0 0 0 0 0 0 -1.5072 4.9559 -1.0588 O 0 0 0 0 0 0 -2.2834 3.9279 0.8009 O 0 0 0 0 0 0 -3.2381 4.9467 1.0220 C 0 0 0 0 0 0 1.6263 4.2820 -0.5658 N 0 0 0 0 0 0 1.6885 5.2903 0.3154 C 0 0 0 0 0 0 0.9156 5.3870 1.2742 O 0 0 0 0 0 0 2.7153 6.4103 0.0076 C 0 0 1 0 0 0 2.5918 6.6144 -1.0572 H 0 0 0 0 0 0 2.4026 7.7385 0.7478 C 0 0 0 0 0 0 2.7995 7.7162 2.2396 C 0 0 0 0 0 0 4.2655 7.2996 2.4343 C 0 0 0 0 0 0 4.5683 5.9623 1.7368 C 0 0 0 0 0 0 4.2151 6.0325 0.2325 C 0 0 1 0 0 0 4.8165 6.8295 -0.2032 H 0 0 0 0 0 0 4.6681 4.7750 -0.5390 C 0 0 0 0 0 0 4.0754 4.5247 -1.6138 O 0 0 0 0 0 0 -6.4949 -1.1277 -0.3738 H 0 0 0 0 0 0 -6.3424 -0.9751 1.3757 H 0 0 0 0 0 0 -6.9490 0.3835 0.4306 H 0 0 0 0 0 0 -4.1232 -0.7047 2.1444 H 0 0 0 0 0 0 -1.8132 0.1433 1.8802 H 0 0 0 0 0 0 -2.8443 1.8286 -1.9363 H 0 0 0 0 0 0 -5.8407 0.1464 -2.4307 H 0 0 0 0 0 0 -6.3056 1.6554 -1.6267 H 0 0 0 0 0 0 -5.0161 1.6528 -2.8274 H 0 0 0 0 0 0 0.3306 -0.3502 -0.2389 H 0 0 0 0 0 0 -3.8300 4.7139 1.9067 H 0 0 0 0 0 0 -2.7460 5.9072 1.1819 H 0 0 0 0 0 0 -3.9137 5.0368 0.1707 H 0 0 0 0 0 0 2.4741 4.2485 -1.1563 H 0 0 0 0 0 0 2.9352 8.5486 0.2497 H 0 0 0 0 0 0 1.3423 7.9768 0.6540 H 0 0 0 0 0 0 2.1565 7.0261 2.7864 H 0 0 0 0 0 0 2.6308 8.6981 2.6812 H 0 0 0 0 0 0 4.4929 7.2207 3.4975 H 0 0 0 0 0 0 4.9223 8.0719 2.0327 H 0 0 0 0 0 0 4.0100 5.1521 2.2074 H 0 0 0 0 0 0 5.6238 5.7185 1.8660 H 0 0 0 0 0 0 5.5883 4.0824 -0.0584 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC02767824 > 21_S_19_27_23_22 > 27_R_29_21_26_28 > -5.62788 > 9.07565e-05 > 1 > 21_S_19_27_23_22 > 27_R_29_21_26_28 > 21_S_19_27_23_22 > 27_R_29_21_26_28 > ZINC02767824-222 $$$$ ZINC02767825 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.5196 1.1093 0.2317 C 0 0 0 0 0 0 -1.1609 1.7699 0.0874 C 0 0 0 0 0 0 -0.0087 0.9644 -0.0320 C 0 0 0 0 0 0 1.2621 1.5548 -0.1640 C 0 0 0 0 0 0 1.3946 2.9575 -0.1733 C 0 0 0 0 0 0 0.2447 3.7633 -0.0622 C 0 0 0 0 0 0 -1.0333 3.1798 0.0717 C 0 0 0 0 0 0 -2.2494 4.0785 0.2007 C 0 0 0 0 0 0 2.7117 3.5814 -0.3154 C 0 0 0 0 0 0 3.0884 4.3349 -1.3949 C 0 0 0 0 0 0 4.7344 4.8658 -1.2803 S 0 0 0 0 0 0 4.9261 4.1179 0.2819 C 0 0 0 0 0 0 3.7694 3.4505 0.6582 C 0 0 0 0 0 0 3.6519 2.6905 1.9073 C 0 0 0 0 0 0 4.4648 1.8498 2.3034 O 0 0 0 0 0 0 2.5355 2.9936 2.5976 O 0 0 0 0 0 0 2.3171 2.3927 3.8585 C 0 0 0 0 0 0 6.1216 4.2583 0.9069 N 0 0 0 0 0 0 6.3395 4.7723 2.1250 C 0 0 0 0 0 0 5.4295 5.0440 2.9155 O 0 0 0 0 0 0 7.8181 4.9356 2.5450 C 0 0 2 0 0 0 8.3411 4.0450 2.1926 H 0 0 0 0 0 0 7.9523 4.9591 4.0889 C 0 0 0 0 0 0 9.4123 5.0988 4.5441 C 0 0 0 0 0 0 10.0418 6.3668 3.9547 C 0 0 0 0 0 0 9.9598 6.3524 2.4210 C 0 0 0 0 0 0 8.5111 6.1833 1.9078 C 0 0 1 0 0 0 7.9382 7.0703 2.1800 H 0 0 0 0 0 0 8.5580 6.1415 0.3682 C 0 0 0 0 0 0 8.4295 5.0295 -0.1956 O 0 0 0 0 0 0 -2.9869 1.4021 1.1719 H 0 0 0 0 0 0 -3.1742 1.4016 -0.5894 H 0 0 0 0 0 0 -2.4362 0.0224 0.2232 H 0 0 0 0 0 0 -0.0890 -0.1125 -0.0232 H 0 0 0 0 0 0 2.1404 0.9322 -0.2569 H 0 0 0 0 0 0 0.3579 4.8379 -0.0688 H 0 0 0 0 0 0 -2.9479 3.8954 -0.6157 H 0 0 0 0 0 0 -2.7599 3.8951 1.1461 H 0 0 0 0 0 0 -1.9690 5.1318 0.1718 H 0 0 0 0 0 0 2.5064 4.5890 -2.2660 H 0 0 0 0 0 0 2.2574 1.3077 3.7663 H 0 0 0 0 0 0 3.1245 2.6417 4.5486 H 0 0 0 0 0 0 1.3806 2.7530 4.2832 H 0 0 0 0 0 0 6.9629 4.3500 0.3137 H 0 0 0 0 0 0 7.3724 5.7899 4.4942 H 0 0 0 0 0 0 7.5199 4.0507 4.5102 H 0 0 0 0 0 0 9.4612 5.1288 5.6326 H 0 0 0 0 0 0 9.9807 4.2231 4.2281 H 0 0 0 0 0 0 9.5276 7.2489 4.3380 H 0 0 0 0 0 0 11.0824 6.4504 4.2685 H 0 0 0 0 0 0 10.3828 7.2745 2.0189 H 0 0 0 0 0 0 10.5768 5.5423 2.0288 H 0 0 0 0 0 0 8.7395 7.2266 -0.2196 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC02767825 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > -5.00563 > 4.85276e-05 > 1 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > ZINC02767825-223 $$$$ ZINC02767826 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.7836 3.4337 12.8780 C 0 0 0 0 0 0 -1.8635 3.7203 11.3900 C 0 0 0 0 0 0 -2.6593 2.8941 10.5681 C 0 0 0 0 0 0 -2.7456 3.1372 9.1844 C 0 0 0 0 0 0 -2.0316 4.2049 8.6085 C 0 0 0 0 0 0 -1.2406 5.0349 9.4265 C 0 0 0 0 0 0 -1.1493 4.7992 10.8150 C 0 0 0 0 0 0 -0.2816 5.7072 11.6670 C 0 0 0 0 0 0 -2.1305 4.4743 7.1751 C 0 0 0 0 0 0 -2.9442 5.4382 6.6442 C 0 0 0 0 0 0 -2.7953 5.5446 4.9228 S 0 0 0 0 0 0 -1.6430 4.2380 4.8858 C 0 0 0 0 0 0 -1.3538 3.7876 6.1701 C 0 0 0 0 0 0 -0.3623 2.7429 6.4794 C 0 0 0 0 0 0 -0.4469 1.9315 7.4064 O 0 0 0 0 0 0 0.7149 2.7783 5.6696 O 0 0 0 0 0 0 1.7026 1.7723 5.7756 C 0 0 0 0 0 0 -1.1795 3.8561 3.6690 N 0 0 0 0 0 0 -1.2380 2.6310 3.1302 C 0 0 0 0 0 0 -1.5825 1.6319 3.7697 O 0 0 0 0 0 0 -0.7409 2.4955 1.6721 C 0 0 1 0 0 0 0.1705 3.0912 1.6000 H 0 0 0 0 0 0 -0.3491 1.0282 1.3599 C 0 0 0 0 0 0 0.1714 0.8552 -0.0743 C 0 0 0 0 0 0 -0.8759 1.3318 -1.0875 C 0 0 0 0 0 0 -1.2515 2.7985 -0.8310 C 0 0 0 0 0 0 -1.7535 3.0389 0.6119 C 0 0 2 0 0 0 -2.7016 2.5166 0.7435 H 0 0 0 0 0 0 -2.0518 4.5434 0.7595 C 0 0 0 0 0 0 -1.2342 5.2465 1.3983 O 0 0 0 0 0 0 -0.7548 3.2217 13.1691 H 0 0 0 0 0 0 -2.1398 4.2898 13.4508 H 0 0 0 0 0 0 -2.3926 2.5713 13.1495 H 0 0 0 0 0 0 -3.2061 2.0636 10.9892 H 0 0 0 0 0 0 -3.3490 2.4976 8.5564 H 0 0 0 0 0 0 -0.7011 5.8540 8.9732 H 0 0 0 0 0 0 0.5070 5.1328 12.1532 H 0 0 0 0 0 0 0.1924 6.4825 11.0646 H 0 0 0 0 0 0 -0.8807 6.1980 12.4338 H 0 0 0 0 0 0 -3.6179 6.1000 7.1642 H 0 0 0 0 0 0 2.4861 1.9447 5.0382 H 0 0 0 0 0 0 2.1563 1.7743 6.7672 H 0 0 0 0 0 0 1.2695 0.7885 5.5895 H 0 0 0 0 0 0 -1.1045 4.5811 2.9353 H 0 0 0 0 0 0 -1.2153 0.3803 1.5038 H 0 0 0 0 0 0 0.4067 0.6889 2.0692 H 0 0 0 0 0 0 0.4181 -0.1907 -0.2568 H 0 0 0 0 0 0 1.0939 1.4229 -0.2019 H 0 0 0 0 0 0 -0.4951 1.2197 -2.1028 H 0 0 0 0 0 0 -1.7694 0.7100 -1.0183 H 0 0 0 0 0 0 -0.3868 3.4363 -1.0218 H 0 0 0 0 0 0 -2.0190 3.1131 -1.5401 H 0 0 0 0 0 0 -3.0895 4.9686 0.2138 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC02767826 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > -5.96518 > 9.67774e-05 > 1 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > ZINC02767826-224 $$$$ ZINC02767827 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 12.4500 2.8008 6.4316 C 0 0 0 0 0 0 11.1022 2.5361 5.7867 C 0 0 0 0 0 0 11.0519 1.9893 4.4868 C 0 0 0 0 0 0 9.8132 1.7412 3.8661 C 0 0 0 0 0 0 8.6121 2.0414 4.5378 C 0 0 0 0 0 0 8.6594 2.5811 5.8378 C 0 0 0 0 0 0 9.8969 2.8341 6.4672 C 0 0 0 0 0 0 9.9111 3.4298 7.8629 C 0 0 0 0 0 0 7.3205 1.7682 3.9074 C 0 0 0 0 0 0 6.4886 0.7549 4.3010 C 0 0 0 0 0 0 5.0671 0.6560 3.3180 S 0 0 0 0 0 0 5.5511 2.0427 2.3804 C 0 0 0 0 0 0 6.7939 2.5156 2.7896 C 0 0 0 0 0 0 7.4978 3.6487 2.1654 C 0 0 0 0 0 0 8.2322 4.4435 2.7605 O 0 0 0 0 0 0 7.3163 3.7177 0.8316 O 0 0 0 0 0 0 7.8402 4.8155 0.1113 C 0 0 0 0 0 0 4.7024 2.4574 1.4063 N 0 0 0 0 0 0 4.1343 3.6658 1.2927 C 0 0 0 0 0 0 4.4989 4.6369 1.9628 O 0 0 0 0 0 0 3.0774 3.8307 0.1699 C 0 0 2 0 0 0 3.5377 3.3813 -0.7114 H 0 0 0 0 0 0 2.8007 5.3161 -0.1865 C 0 0 0 0 0 0 1.9049 6.0340 0.8461 C 0 0 0 0 0 0 0.5963 5.2687 1.0970 C 0 0 0 0 0 0 0.8647 3.8039 1.4834 C 0 0 0 0 0 0 1.7173 3.0969 0.4039 C 0 0 2 0 0 0 1.1597 3.1475 -0.5307 H 0 0 0 0 0 0 1.8544 1.5813 0.6583 C 0 0 0 0 0 0 2.8464 1.0083 0.1515 O 0 0 0 0 0 0 12.5473 2.2343 7.3577 H 0 0 0 0 0 0 13.2694 2.5116 5.7734 H 0 0 0 0 0 0 12.5604 3.8614 6.6577 H 0 0 0 0 0 0 11.9622 1.7586 3.9538 H 0 0 0 0 0 0 9.7803 1.3223 2.8711 H 0 0 0 0 0 0 7.7313 2.8091 6.3420 H 0 0 0 0 0 0 10.4172 2.7611 8.5589 H 0 0 0 0 0 0 10.4273 4.3898 7.8609 H 0 0 0 0 0 0 8.8991 3.5961 8.2330 H 0 0 0 0 0 0 6.6364 0.0448 5.0984 H 0 0 0 0 0 0 7.5856 4.7203 -0.9439 H 0 0 0 0 0 0 7.4200 5.7520 0.4805 H 0 0 0 0 0 0 8.9262 4.8585 0.2011 H 0 0 0 0 0 0 4.1506 1.7336 0.9153 H 0 0 0 0 0 0 2.3204 5.3569 -1.1641 H 0 0 0 0 0 0 3.7418 5.8568 -0.2939 H 0 0 0 0 0 0 1.6838 7.0448 0.5040 H 0 0 0 0 0 0 2.4396 6.1461 1.7896 H 0 0 0 0 0 0 -0.0221 5.2964 0.1994 H 0 0 0 0 0 0 0.0227 5.7585 1.8841 H 0 0 0 0 0 0 -0.0861 3.2851 1.6142 H 0 0 0 0 0 0 1.3739 3.7508 2.4465 H 0 0 0 0 0 0 0.9829 1.0136 1.3474 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC02767827 > 21_R_19_27_23_22 > 27_S_29_21_26_28 > -6.53237 > 7.52098e-05 > 1 > 21_R_19_27_23_22 > 27_S_29_21_26_28 > 21_R_19_27_23_22 > 27_S_29_21_26_28 > ZINC02767827-225 $$$$ ZINC02772068 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -0.5202 0.1850 0.2054 C 0 0 0 0 0 0 -1.2030 1.3287 0.9600 C 0 0 0 0 0 0 -2.4467 0.8755 1.4588 O 0 0 0 0 0 0 -3.2343 1.7291 2.1430 C 0 0 0 0 0 0 -2.8640 2.8661 2.4488 O 0 0 0 0 0 0 -4.5382 1.1515 2.4791 C 0 0 0 0 0 0 -4.7183 -0.1200 3.1399 C 0 0 0 0 0 0 -6.0424 -0.3942 3.3954 C 0 0 0 0 0 0 -7.0736 0.9006 2.8637 S 0 0 0 0 0 0 -5.7336 1.8029 2.2236 C 0 0 0 0 0 0 -5.9994 2.9831 1.6090 N 0 0 0 0 0 0 -5.6419 3.3492 0.3698 C 0 0 0 0 0 0 -4.8424 2.7013 -0.3139 O 0 0 0 0 0 0 -6.1957 4.7071 -0.1329 C 0 0 1 0 0 0 -6.0581 5.3904 0.7066 H 0 0 0 0 0 0 -5.3780 5.2943 -1.3147 C 0 0 0 0 0 0 -5.6809 4.6135 -2.6670 C 0 0 0 0 0 0 -7.1855 4.6048 -2.9778 C 0 0 0 0 0 0 -7.9952 3.9857 -1.8256 C 0 0 0 0 0 0 -7.7156 4.7249 -0.4960 C 0 0 1 0 0 0 -7.9997 5.7667 -0.6404 H 0 0 0 0 0 0 -8.6395 4.2541 0.6468 C 0 0 0 0 0 0 -8.2343 4.4407 1.8174 O 0 0 0 0 0 0 -6.6574 -1.5814 4.0698 C 0 0 0 0 0 0 -6.6400 -1.5321 5.6112 C 0 0 0 0 0 0 -5.3848 -2.1454 6.2707 C 0 0 0 0 0 0 -4.4157 -1.1422 6.9241 C 0 0 0 0 0 0 -3.8232 -0.0480 6.0169 C 0 0 0 0 0 0 -2.9013 -0.5374 4.8767 C 0 0 0 0 0 0 -3.6057 -1.0325 3.5958 C 0 0 0 0 0 0 -0.3469 -0.6682 0.8611 H 0 0 0 0 0 0 0.4410 0.5047 -0.1960 H 0 0 0 0 0 0 -1.1377 -0.1502 -0.6285 H 0 0 0 0 0 0 -0.5736 1.6685 1.7837 H 0 0 0 0 0 0 -1.3628 2.1781 0.2937 H 0 0 0 0 0 0 -6.8263 3.5117 1.9329 H 0 0 0 0 0 0 -5.5974 6.3589 -1.3950 H 0 0 0 0 0 0 -4.3107 5.2253 -1.1002 H 0 0 0 0 0 0 -5.3120 3.5876 -2.6591 H 0 0 0 0 0 0 -5.1399 5.1213 -3.4652 H 0 0 0 0 0 0 -7.3731 4.0525 -3.8987 H 0 0 0 0 0 0 -7.5295 5.6248 -3.1519 H 0 0 0 0 0 0 -7.7534 2.9278 -1.7151 H 0 0 0 0 0 0 -9.0583 4.0303 -2.0664 H 0 0 0 0 0 0 -7.6999 -1.6346 3.7526 H 0 0 0 0 0 0 -6.2152 -2.5061 3.7004 H 0 0 0 0 0 0 -6.8415 -0.5224 5.9725 H 0 0 0 0 0 0 -7.4903 -2.1257 5.9490 H 0 0 0 0 0 0 -5.7237 -2.8127 7.0641 H 0 0 0 0 0 0 -4.8564 -2.8015 5.5823 H 0 0 0 0 0 0 -4.9379 -0.6508 7.7463 H 0 0 0 0 0 0 -3.5988 -1.6958 7.3882 H 0 0 0 0 0 0 -4.6133 0.6020 5.6405 H 0 0 0 0 0 0 -3.2257 0.6024 6.6567 H 0 0 0 0 0 0 -2.2757 0.3089 4.5910 H 0 0 0 0 0 0 -2.2112 -1.2974 5.2429 H 0 0 0 0 0 0 -2.8666 -1.1644 2.8073 H 0 0 0 0 0 0 -3.9799 -2.0400 3.7516 H 0 0 0 0 0 0 -9.7282 3.7215 0.3490 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 59 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC02772068 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > 4.65858 > 9.10288e-05 > 1 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > ZINC02772068-226 $$$$ ZINC02772069 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -5.4624 5.4998 -2.9438 C 0 0 0 0 0 0 -4.2752 4.5294 -3.0268 C 0 0 0 0 0 0 -4.6343 3.2290 -2.5830 O 0 0 0 0 0 0 -5.2121 2.3479 -3.4188 C 0 0 0 0 0 0 -5.6514 2.6625 -4.5286 O 0 0 0 0 0 0 -5.3535 1.0212 -2.8097 C 0 0 0 0 0 0 -6.5914 0.2791 -2.7835 C 0 0 0 0 0 0 -6.4855 -0.8920 -2.0687 C 0 0 0 0 0 0 -4.8562 -1.1563 -1.5280 S 0 0 0 0 0 0 -4.3018 0.3623 -2.1956 C 0 0 0 0 0 0 -2.9930 0.7405 -2.1533 N 0 0 0 0 0 0 -2.0369 0.4120 -1.2723 C 0 0 0 0 0 0 -2.2642 -0.1822 -0.2140 O 0 0 0 0 0 0 -0.5821 0.7808 -1.6578 C 0 0 2 0 0 0 -0.4561 0.4770 -2.6983 H 0 0 0 0 0 0 0.4236 -0.0533 -0.8204 C 0 0 0 0 0 0 1.8851 0.2520 -1.1741 C 0 0 0 0 0 0 2.1803 1.7418 -0.9751 C 0 0 0 0 0 0 1.2418 2.5955 -1.8384 C 0 0 0 0 0 0 -0.2550 2.3087 -1.5662 C 0 0 1 0 0 0 -0.4993 2.6515 -0.5604 H 0 0 0 0 0 0 -1.0704 3.1781 -2.5427 C 0 0 0 0 0 0 -1.6719 2.6152 -3.4868 O 0 0 0 0 0 0 -7.5376 -1.9018 -1.7251 C 0 0 0 0 0 0 -7.8410 -2.9370 -2.8248 C 0 0 0 0 0 0 -8.9532 -2.5209 -3.8107 C 0 0 0 0 0 0 -8.4759 -2.1887 -5.2341 C 0 0 0 0 0 0 -7.4601 -1.0407 -5.3638 C 0 0 0 0 0 0 -7.9693 0.3562 -4.9439 C 0 0 0 0 0 0 -7.8788 0.7146 -3.4419 C 0 0 0 0 0 0 -6.2737 5.1921 -3.6029 H 0 0 0 0 0 0 -5.8482 5.5526 -1.9262 H 0 0 0 0 0 0 -5.1527 6.5018 -3.2390 H 0 0 0 0 0 0 -3.4800 4.8948 -2.3792 H 0 0 0 0 0 0 -3.8607 4.4918 -4.0356 H 0 0 0 0 0 0 -2.6569 1.4350 -2.8414 H 0 0 0 0 0 0 0.2275 -1.1170 -0.9612 H 0 0 0 0 0 0 0.2690 0.1465 0.2412 H 0 0 0 0 0 0 2.0813 -0.0306 -2.2092 H 0 0 0 0 0 0 2.5510 -0.3469 -0.5527 H 0 0 0 0 0 0 3.2175 1.9572 -1.2322 H 0 0 0 0 0 0 2.0555 2.0096 0.0749 H 0 0 0 0 0 0 1.4559 2.4162 -2.8934 H 0 0 0 0 0 0 1.4469 3.6537 -1.6673 H 0 0 0 0 0 0 -7.1928 -2.4472 -0.8456 H 0 0 0 0 0 0 -8.4488 -1.4054 -1.3926 H 0 0 0 0 0 0 -6.9283 -3.2425 -3.3384 H 0 0 0 0 0 0 -8.1942 -3.8358 -2.3181 H 0 0 0 0 0 0 -9.6522 -3.3538 -3.8969 H 0 0 0 0 0 0 -9.5528 -1.7059 -3.4094 H 0 0 0 0 0 0 -8.0338 -3.0860 -5.6691 H 0 0 0 0 0 0 -9.3451 -1.9619 -5.8526 H 0 0 0 0 0 0 -6.5263 -1.2937 -4.8621 H 0 0 0 0 0 0 -7.1876 -0.9792 -6.4181 H 0 0 0 0 0 0 -7.3583 1.0776 -5.4852 H 0 0 0 0 0 0 -8.9837 0.5206 -5.3072 H 0 0 0 0 0 0 -8.7323 0.2924 -2.9176 H 0 0 0 0 0 0 -8.0128 1.7909 -3.3304 H 0 0 0 0 0 0 -1.0665 4.4094 -2.3402 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 59 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC02772069 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > -2.4802 > 8.19032e-05 > 1 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > ZINC02772069-227 $$$$ ZINC02772070 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 8.5662 -2.1961 -2.9693 C 0 0 0 0 0 0 7.4253 -2.4254 -1.9745 C 0 0 0 0 0 0 6.1968 -2.4399 -2.6758 O 0 0 0 0 0 0 5.0479 -2.6103 -1.9918 C 0 0 0 0 0 0 5.0316 -2.8628 -0.7838 O 0 0 0 0 0 0 3.8589 -2.4752 -2.8375 C 0 0 0 0 0 0 3.6581 -3.1874 -4.0779 C 0 0 0 0 0 0 2.4282 -2.9272 -4.6378 C 0 0 0 0 0 0 1.4968 -1.8419 -3.6495 S 0 0 0 0 0 0 2.7856 -1.6685 -2.4969 C 0 0 0 0 0 0 2.5886 -0.8326 -1.4462 N 0 0 0 0 0 0 3.3686 0.1883 -1.0652 C 0 0 0 0 0 0 4.4811 0.4085 -1.5565 O 0 0 0 0 0 0 2.8447 1.0514 0.1053 C 0 0 1 0 0 0 2.4051 0.3612 0.8273 H 0 0 0 0 0 0 4.0140 1.7734 0.8224 C 0 0 0 0 0 0 3.5338 2.6254 2.0063 C 0 0 0 0 0 0 2.5004 3.6588 1.5421 C 0 0 0 0 0 0 1.3081 2.9684 0.8634 C 0 0 0 0 0 0 1.7387 2.0707 -0.3196 C 0 0 2 0 0 0 2.1415 2.7042 -1.1106 H 0 0 0 0 0 0 0.4725 1.4022 -0.8889 C 0 0 0 0 0 0 0.2672 0.1970 -0.6129 O 0 0 0 0 0 0 1.8206 -3.4650 -5.8965 C 0 0 0 0 0 0 1.1727 -4.8578 -5.7595 C 0 0 0 0 0 0 2.1199 -6.0485 -6.0269 C 0 0 0 0 0 0 2.5129 -6.8802 -4.7915 C 0 0 0 0 0 0 3.2173 -6.1369 -3.6414 C 0 0 0 0 0 0 4.6095 -5.5485 -3.9657 C 0 0 0 0 0 0 4.6215 -4.1808 -4.6807 C 0 0 0 0 0 0 9.5281 -2.1753 -2.4578 H 0 0 0 0 0 0 8.5976 -2.9875 -3.7181 H 0 0 0 0 0 0 8.4410 -1.2453 -3.4881 H 0 0 0 0 0 0 7.4112 -1.6307 -1.2266 H 0 0 0 0 0 0 7.5648 -3.3712 -1.4491 H 0 0 0 0 0 0 1.6177 -0.6970 -1.1196 H 0 0 0 0 0 0 4.7433 1.0397 1.1680 H 0 0 0 0 0 0 4.5386 2.4148 0.1125 H 0 0 0 0 0 0 3.0946 1.9805 2.7685 H 0 0 0 0 0 0 4.3820 3.1281 2.4710 H 0 0 0 0 0 0 2.1522 4.2491 2.3899 H 0 0 0 0 0 0 2.9621 4.3573 0.8432 H 0 0 0 0 0 0 0.5974 3.7180 0.5113 H 0 0 0 0 0 0 0.7697 2.3641 1.5955 H 0 0 0 0 0 0 1.0417 -2.7674 -6.2081 H 0 0 0 0 0 0 2.5428 -3.4450 -6.7119 H 0 0 0 0 0 0 0.6510 -4.9546 -4.8061 H 0 0 0 0 0 0 0.3878 -4.9091 -6.5151 H 0 0 0 0 0 0 1.6084 -6.7281 -6.7097 H 0 0 0 0 0 0 3.0032 -5.7354 -6.5795 H 0 0 0 0 0 0 1.6093 -7.3413 -4.3901 H 0 0 0 0 0 0 3.1436 -7.7094 -5.1137 H 0 0 0 0 0 0 2.5549 -5.3836 -3.2144 H 0 0 0 0 0 0 3.3532 -6.8593 -2.8358 H 0 0 0 0 0 0 5.1262 -5.4169 -3.0144 H 0 0 0 0 0 0 5.2081 -6.2687 -4.5234 H 0 0 0 0 0 0 5.6355 -3.7845 -4.6815 H 0 0 0 0 0 0 4.4127 -4.3202 -5.7374 H 0 0 0 0 0 0 -0.2811 2.1186 -1.5780 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 59 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC02772070 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 5.16634 > 4.07819e-05 > 1 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > ZINC02772070-228 $$$$ ZINC02772071 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 6.2705 1.3713 -1.0817 C 0 0 0 0 0 0 7.1004 2.3322 -0.2254 C 0 0 0 0 0 0 6.5603 2.3624 1.0842 O 0 0 0 0 0 0 7.2761 2.8717 2.1011 C 0 0 0 0 0 0 8.4684 3.1720 1.9919 O 0 0 0 0 0 0 6.5136 2.9075 3.3565 C 0 0 0 0 0 0 7.0444 2.4811 4.6308 C 0 0 0 0 0 0 6.0982 2.5087 5.6300 C 0 0 0 0 0 0 4.5963 3.1669 5.0595 S 0 0 0 0 0 0 5.2016 3.3464 3.4292 C 0 0 0 0 0 0 4.4559 3.9244 2.4464 N 0 0 0 0 0 0 3.1288 3.8951 2.2607 C 0 0 0 0 0 0 2.3759 3.1835 2.9325 O 0 0 0 0 0 0 2.5469 4.8566 1.1881 C 0 0 2 0 0 0 2.9161 5.8424 1.4746 H 0 0 0 0 0 0 0.9955 4.9260 1.2308 C 0 0 0 0 0 0 0.3160 3.6829 0.6128 C 0 0 0 0 0 0 0.8214 3.3958 -0.8110 C 0 0 0 0 0 0 2.3578 3.3211 -0.8650 C 0 0 0 0 0 0 2.9805 4.6152 -0.2938 C 0 0 2 0 0 0 2.5780 5.4430 -0.8770 H 0 0 0 0 0 0 4.4930 4.7179 -0.5715 C 0 0 0 0 0 0 5.2183 5.2451 0.3019 O 0 0 0 0 0 0 6.2015 2.0705 7.0590 C 0 0 0 0 0 0 6.8249 3.1001 8.0205 C 0 0 0 0 0 0 8.3579 2.9975 8.1676 C 0 0 0 0 0 0 9.1551 4.1493 7.5336 C 0 0 0 0 0 0 8.9699 4.3572 6.0207 C 0 0 0 0 0 0 9.4555 3.1999 5.1197 C 0 0 0 0 0 0 8.4662 2.0354 4.8778 C 0 0 0 0 0 0 6.3037 0.3570 -0.6866 H 0 0 0 0 0 0 5.2281 1.6903 -1.1119 H 0 0 0 0 0 0 6.6372 1.3569 -2.1072 H 0 0 0 0 0 0 7.0887 3.3376 -0.6477 H 0 0 0 0 0 0 8.1387 1.9990 -0.2071 H 0 0 0 0 0 0 4.9467 4.4353 1.6913 H 0 0 0 0 0 0 0.6690 5.8160 0.6928 H 0 0 0 0 0 0 0.6529 5.0592 2.2579 H 0 0 0 0 0 0 -0.7650 3.8208 0.6015 H 0 0 0 0 0 0 0.4997 2.8091 1.2385 H 0 0 0 0 0 0 0.4774 4.1813 -1.4847 H 0 0 0 0 0 0 0.3925 2.4635 -1.1786 H 0 0 0 0 0 0 2.6752 3.1655 -1.8970 H 0 0 0 0 0 0 2.7186 2.4593 -0.3025 H 0 0 0 0 0 0 6.7124 1.1107 7.1282 H 0 0 0 0 0 0 5.1903 1.8620 7.4109 H 0 0 0 0 0 0 6.4035 2.9011 9.0065 H 0 0 0 0 0 0 6.5016 4.1126 7.7743 H 0 0 0 0 0 0 8.7259 2.0371 7.8112 H 0 0 0 0 0 0 8.5923 2.9984 9.2328 H 0 0 0 0 0 0 10.2152 4.0000 7.7418 H 0 0 0 0 0 0 8.8854 5.0768 8.0404 H 0 0 0 0 0 0 9.5515 5.2394 5.7507 H 0 0 0 0 0 0 7.9415 4.6370 5.7928 H 0 0 0 0 0 0 10.4105 2.8120 5.4738 H 0 0 0 0 0 0 9.6760 3.6432 4.1493 H 0 0 0 0 0 0 8.5059 1.3478 5.7187 H 0 0 0 0 0 0 8.8253 1.4380 4.0396 H 0 0 0 0 0 0 4.9120 4.2859 -1.6651 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 59 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC02772071 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > -3.5103 > 0.000108969 > 1 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > ZINC02772071-229 $$$$ ZINC02775974 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 7.2840 -2.7536 -7.3848 C 0 0 0 0 0 0 7.4700 -1.2301 -7.3513 C 0 0 0 0 0 0 7.1736 -0.5986 -5.9763 C 0 0 1 0 0 0 7.7861 -1.1037 -5.2274 H 0 0 0 0 0 0 7.5783 0.8917 -5.9507 C 0 0 0 0 0 0 7.3687 1.5552 -4.5737 C 0 0 0 0 0 0 6.0552 1.1801 -3.9326 C 0 0 0 0 0 0 5.3330 0.1149 -4.4038 C 0 0 0 0 0 0 3.9031 -0.1683 -3.4630 S 0 0 0 0 0 0 4.2452 1.1895 -2.4263 C 0 0 0 0 0 0 5.4470 1.7883 -2.7752 C 0 0 0 0 0 0 6.0377 2.8965 -2.0188 C 0 0 0 0 0 0 6.1555 2.9312 -0.7908 O 0 0 0 0 0 0 6.4630 3.9022 -2.8071 O 0 0 0 0 0 0 6.9417 5.0913 -2.2082 C 0 0 0 0 0 0 3.3579 1.4728 -1.4397 N 0 0 0 0 0 0 2.7405 2.6421 -1.2205 C 0 0 0 0 0 0 3.0314 3.6792 -1.8265 O 0 0 0 0 0 0 1.6928 2.6660 -0.0821 C 0 0 1 0 0 0 2.1220 2.0920 0.7410 H 0 0 0 0 0 0 1.4697 4.1098 0.4303 C 0 0 0 0 0 0 0.3388 4.2529 1.4399 C 0 0 0 0 0 0 -0.6253 3.3120 1.5796 C 0 0 0 0 0 0 -0.6119 2.0124 0.7864 C 0 0 0 0 0 0 0.3280 2.0159 -0.4376 C 0 0 2 0 0 0 -0.1302 2.6023 -1.2347 H 0 0 0 0 0 0 0.4319 0.5677 -0.9447 C 0 0 0 0 0 0 1.4042 -0.1175 -0.5501 O 0 0 0 0 0 0 -1.7853 3.3992 2.5602 C 0 0 0 0 0 0 0.3824 5.5679 2.2046 C 0 0 0 0 0 0 5.6953 -0.7584 -5.5580 C 0 0 0 0 0 0 7.8998 -3.2436 -6.6300 H 0 0 0 0 0 0 6.2462 -3.0354 -7.2053 H 0 0 0 0 0 0 7.5672 -3.1569 -8.3571 H 0 0 0 0 0 0 6.8414 -0.7690 -8.1144 H 0 0 0 0 0 0 8.4995 -1.0060 -7.6330 H 0 0 0 0 0 0 8.6152 1.0199 -6.2621 H 0 0 0 0 0 0 6.9709 1.4234 -6.6847 H 0 0 0 0 0 0 7.4508 2.6332 -4.7035 H 0 0 0 0 0 0 8.1833 1.2647 -3.9098 H 0 0 0 0 0 0 7.2253 5.8074 -2.9789 H 0 0 0 0 0 0 6.1690 5.5465 -1.5868 H 0 0 0 0 0 0 7.8155 4.8903 -1.5872 H 0 0 0 0 0 0 2.8094 0.6871 -1.0530 H 0 0 0 0 0 0 2.4004 4.4683 0.8710 H 0 0 0 0 0 0 1.2404 4.7783 -0.4007 H 0 0 0 0 0 0 -1.6207 1.7850 0.4391 H 0 0 0 0 0 0 -0.3346 1.2071 1.4690 H 0 0 0 0 0 0 -1.9702 4.4011 2.9382 H 0 0 0 0 0 0 -2.7058 3.0788 2.0721 H 0 0 0 0 0 0 -1.6057 2.7347 3.4051 H 0 0 0 0 0 0 1.3996 5.7684 2.5409 H 0 0 0 0 0 0 0.0762 6.3854 1.5523 H 0 0 0 0 0 0 -0.2427 5.5807 3.0935 H 0 0 0 0 0 0 5.4835 -1.7982 -5.3073 H 0 0 0 0 0 0 5.0433 -0.5065 -6.3950 H 0 0 0 0 0 0 -0.4781 0.1638 -1.6955 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 30 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC02775974 > 3_S_31_5_2_4 > 19_S_17_25_21_20 > 25_S_27_19_24_26 > -8.7321 > 7.53684e-05 > 1 > 3_S_31_5_2_4 > 19_S_17_25_21_20 > 25_S_27_19_24_26 > 3_S_31_5_2_4 > 19_S_17_25_21_20 > 25_S_27_19_24_26 > ZINC02775974-230 $$$$ ZINC02777466 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -2.9528 1.6335 6.4318 C 0 0 0 0 0 0 -2.7318 0.1903 5.9631 C 0 0 0 0 0 0 -2.4684 0.0934 4.4529 C 0 0 0 0 0 0 -2.2470 -1.3486 3.9817 C 0 0 0 0 0 0 -2.0135 -1.3306 2.5814 O 0 0 0 0 0 0 -1.7633 -2.5289 1.9479 C 0 0 0 0 0 0 -1.7626 -3.7901 2.5944 C 0 0 0 0 0 0 -1.4951 -4.9664 1.8664 C 0 0 0 0 0 0 -1.2126 -4.9064 0.4825 C 0 0 0 0 0 0 -1.2311 -3.6525 -0.1637 C 0 0 0 0 0 0 -1.4992 -2.4771 0.5651 C 0 0 0 0 0 0 -0.9420 -6.1553 -0.3098 C 0 0 0 0 0 0 -1.2736 -6.2340 -1.4942 O 0 0 0 0 0 0 -0.2812 -7.1118 0.3488 N 0 0 0 0 0 0 -0.0693 -8.3849 -0.2025 N 0 0 0 0 0 0 -0.6744 -9.4320 0.3679 C 0 0 0 0 0 0 -1.6606 -9.2867 1.0984 O 0 0 0 0 0 0 -0.1415 -10.8487 0.0152 C 0 0 2 0 0 0 -0.3391 -10.9853 -1.0474 H 0 0 0 0 0 0 -0.8599 -11.9578 0.8368 C 0 0 1 0 0 0 -1.9207 -11.7818 1.0087 H 0 0 0 0 0 0 -0.5788 -13.3371 0.2026 C 0 0 0 0 0 0 0.8935 -13.6139 0.5870 C 0 0 0 0 0 0 1.2961 -12.3341 1.3436 C 0 0 1 0 0 0 2.1848 -12.4525 1.9626 H 0 0 0 0 0 0 1.3791 -11.1732 0.3159 C 0 0 2 0 0 0 1.8654 -11.5219 -0.5948 H 0 0 0 0 0 0 2.2424 -9.9935 0.8029 C 0 0 0 0 0 0 2.5721 -9.9225 2.0039 O 0 0 0 0 0 0 0.0143 -12.0173 2.0534 C 0 0 0 0 0 0 -0.2607 -11.8286 3.3626 C 0 0 0 0 0 0 -1.6474 -11.4943 3.8826 C 0 0 0 0 0 0 0.7925 -11.9102 4.4526 C 0 0 0 0 0 0 -2.0806 2.2540 6.2232 H 0 0 0 0 0 0 -3.8115 2.0836 5.9325 H 0 0 0 0 0 0 -3.1366 1.6701 7.5059 H 0 0 0 0 0 0 -3.6054 -0.4101 6.2206 H 0 0 0 0 0 0 -1.8910 -0.2408 6.5084 H 0 0 0 0 0 0 -1.5935 0.6905 4.1929 H 0 0 0 0 0 0 -3.3080 0.5220 3.9044 H 0 0 0 0 0 0 -1.3904 -1.7807 4.5019 H 0 0 0 0 0 0 -3.1275 -1.9517 4.2093 H 0 0 0 0 0 0 -1.9689 -3.8874 3.6488 H 0 0 0 0 0 0 -1.5181 -5.9187 2.3781 H 0 0 0 0 0 0 -1.0348 -3.5958 -1.2252 H 0 0 0 0 0 0 -1.5032 -1.5242 0.0574 H 0 0 0 0 0 0 0.0184 -7.0807 1.3109 H 0 0 0 0 0 0 0.9129 -8.5106 -0.4844 H 0 0 0 0 0 0 -1.2324 -14.0979 0.6304 H 0 0 0 0 0 0 -0.7327 -13.3317 -0.8768 H 0 0 0 0 0 0 1.5274 -13.8032 -0.2798 H 0 0 0 0 0 0 0.9611 -14.4808 1.2453 H 0 0 0 0 0 0 -1.9789 -12.2531 4.5904 H 0 0 0 0 0 0 -1.6245 -10.5315 4.3930 H 0 0 0 0 0 0 -2.3899 -11.4228 3.0907 H 0 0 0 0 0 0 1.7885 -12.1048 4.0593 H 0 0 0 0 0 0 0.8424 -10.9610 4.9861 H 0 0 0 0 0 0 0.5468 -12.6974 5.1641 H 0 0 0 0 0 0 2.4986 -9.1285 -0.0657 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC02777466 > 18_R_16_26_20_19 > 20_R_30_18_22_21 > 24_S_30_26_23_25 > 26_S_28_18_24_27 > 11.7397 > 8.65738e-05 > 1 > 18_R_16_26_20_19 > 20_R_30_18_22_21 > 24_S_30_26_23_25 > 26_S_28_18_24_27 > 18_R_16_26_20_19 > 20_R_30_18_22_21 > 24_S_30_26_23_25 > 26_S_28_18_24_27 > ZINC02777466-231 $$$$ ZINC02785197 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.4879 8.0921 -11.5993 C 0 0 0 0 0 0 -2.6428 6.9630 -10.5701 C 0 0 2 0 0 0 -3.4186 6.2844 -10.9291 H 0 0 0 0 0 0 -3.1167 7.5003 -9.2014 C 0 0 0 0 0 0 -3.3487 6.3785 -8.1683 C 0 0 0 0 0 0 -2.2491 5.3500 -8.1752 C 0 0 0 0 0 0 -2.0041 4.3658 -7.1602 C 0 0 0 0 0 0 -0.9465 3.5446 -7.4770 C 0 0 0 0 0 0 -0.2177 3.9681 -8.9988 S 0 0 0 0 0 0 -1.3597 5.2632 -9.2175 C 0 0 0 0 0 0 -1.3431 6.1424 -10.4239 C 0 0 0 0 0 0 -2.8137 4.1925 -5.9151 C 0 0 0 0 0 0 -4.0189 4.4306 -5.8689 O 0 0 0 0 0 0 -2.0923 3.8252 -4.8532 N 0 0 0 0 0 0 -2.6612 3.6718 -3.5821 N 0 0 0 0 0 0 -1.8663 3.6857 -2.5116 C 0 0 0 0 0 0 -0.6661 3.9690 -2.5857 O 0 0 0 0 0 0 -2.5371 3.3245 -1.1854 C 0 0 2 0 0 0 -3.4335 3.9431 -1.1082 H 0 0 0 0 0 0 -1.6750 3.4938 0.0954 C 0 0 1 0 0 0 -0.9675 4.3204 0.0560 H 0 0 0 0 0 0 -2.6324 3.5467 1.3020 C 0 0 0 0 0 0 -3.1698 2.0970 1.3822 C 0 0 0 0 0 0 -2.4061 1.3662 0.2529 C 0 0 1 0 0 0 -2.3655 0.2848 0.3703 H 0 0 0 0 0 0 -2.8857 1.8089 -1.1498 C 0 0 1 0 0 0 -2.2939 1.2598 -1.8845 H 0 0 0 0 0 0 -4.3424 1.5275 -1.5278 C 0 0 0 0 0 0 -4.7910 2.1976 -2.4869 O 0 0 0 0 0 0 -1.1055 2.1143 0.2752 C 0 0 0 0 0 0 0.1690 1.6849 0.4018 C 0 0 0 0 0 0 0.5407 0.2225 0.5694 C 0 0 0 0 0 0 1.3669 2.6173 0.3793 C 0 0 0 0 0 0 -2.1895 7.6980 -12.5711 H 0 0 0 0 0 0 -3.4267 8.6295 -11.7365 H 0 0 0 0 0 0 -1.7335 8.8145 -11.2859 H 0 0 0 0 0 0 -2.3554 8.1774 -8.8119 H 0 0 0 0 0 0 -4.0269 8.0912 -9.3077 H 0 0 0 0 0 0 -4.2970 5.8839 -8.3822 H 0 0 0 0 0 0 -3.4603 6.8179 -7.1764 H 0 0 0 0 0 0 -0.5686 2.7022 -6.9159 H 0 0 0 0 0 0 -0.4899 6.8165 -10.3416 H 0 0 0 0 0 0 -1.1759 5.5432 -11.3195 H 0 0 0 0 0 0 -1.0875 3.7484 -4.8079 H 0 0 0 0 0 0 -3.6224 3.3080 -3.5702 H 0 0 0 0 0 0 -2.0897 3.8024 2.2125 H 0 0 0 0 0 0 -3.4316 4.2775 1.1736 H 0 0 0 0 0 0 -4.2516 2.0458 1.2505 H 0 0 0 0 0 0 -2.9382 1.6542 2.3509 H 0 0 0 0 0 0 1.0869 0.0784 1.5012 H 0 0 0 0 0 0 -0.3273 -0.4336 0.5886 H 0 0 0 0 0 0 1.1775 -0.0966 -0.2556 H 0 0 0 0 0 0 2.0339 2.3436 -0.4381 H 0 0 0 0 0 0 1.0882 3.6593 0.2365 H 0 0 0 0 0 0 1.9199 2.5428 1.3152 H 0 0 0 0 0 0 -4.9549 0.6343 -0.9072 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC02785197 > 2_R_11_4_1_3 > 18_R_16_26_20_19 > 20_R_30_18_22_21 > 24_S_30_26_23_25 > 26_R_28_18_24_27 > 4.74795 > 9.81867e-05 > 1 > 2_R_11_4_1_3 > 18_R_16_26_20_19 > 20_R_30_18_22_21 > 24_S_30_26_23_25 > 26_R_28_18_24_27 > 2_R_11_4_1_3 > 18_R_16_26_20_19 > 20_R_30_18_22_21 > 24_S_30_26_23_25 > 26_R_28_18_24_27 > ZINC02785197-232 $$$$ ZINC02789077 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 9.5501 9.7617 7.7060 C 0 0 0 0 0 0 8.5019 8.8012 7.1315 C 0 0 0 0 0 0 7.3697 9.5340 6.3962 C 0 0 0 0 0 0 6.3200 8.5764 5.8205 C 0 0 0 0 0 0 5.3236 9.3469 5.1655 O 0 0 0 0 0 0 4.2781 8.6828 4.5608 C 0 0 0 0 0 0 3.3110 9.4737 3.9100 C 0 0 0 0 0 0 2.2083 8.8807 3.2646 C 0 0 0 0 0 0 2.0572 7.4782 3.2490 C 0 0 0 0 0 0 3.0160 6.6802 3.9148 C 0 0 0 0 0 0 4.1185 7.2747 4.5606 C 0 0 0 0 0 0 0.8659 6.8617 2.5697 C 0 0 0 0 0 0 -0.2103 7.4548 2.5241 O 0 0 0 0 0 0 1.0901 5.6750 1.9997 N 0 0 0 0 0 0 0.0580 4.9202 1.4278 N 0 0 0 0 0 0 0.1467 3.5897 1.4322 C 0 0 0 0 0 0 1.0390 2.9890 2.0401 O 0 0 0 0 0 0 -0.9258 2.8555 0.6259 C 0 0 2 0 0 0 -1.8846 3.2757 0.9372 H 0 0 0 0 0 0 -0.9788 1.3103 0.7651 C 0 0 1 0 0 0 -0.6810 0.9390 1.7464 H 0 0 0 0 0 0 -2.3735 0.8329 0.3184 C 0 0 0 0 0 0 -2.3409 1.0812 -1.2027 C 0 0 0 0 0 0 -0.9065 1.6066 -1.4431 C 0 0 2 0 0 0 -0.5626 1.4924 -2.4714 H 0 0 0 0 0 0 -0.1201 0.8134 -0.3993 C 0 0 0 0 0 0 -0.6956 3.0387 -0.8939 C 0 0 1 0 0 0 0.3354 3.3302 -1.1008 H 0 0 0 0 0 0 -1.5590 4.1620 -1.4808 C 0 0 0 0 0 0 -1.6424 5.2017 -0.7858 O 0 0 0 0 0 0 10.3396 9.2138 8.2210 H 0 0 0 0 0 0 10.0169 10.3538 6.9181 H 0 0 0 0 0 0 9.1030 10.4512 8.4228 H 0 0 0 0 0 0 8.0833 8.1997 7.9395 H 0 0 0 0 0 0 8.9888 8.1033 6.4489 H 0 0 0 0 0 0 7.7852 10.1348 5.5863 H 0 0 0 0 0 0 6.8798 10.2315 7.0767 H 0 0 0 0 0 0 5.8742 7.9889 6.6249 H 0 0 0 0 0 0 6.7919 7.8908 5.1146 H 0 0 0 0 0 0 3.4150 10.5486 3.9077 H 0 0 0 0 0 0 1.4720 9.5031 2.7748 H 0 0 0 0 0 0 2.9080 5.6052 3.9447 H 0 0 0 0 0 0 4.8248 6.6250 5.0533 H 0 0 0 0 0 0 1.9400 5.1352 2.0519 H 0 0 0 0 0 0 -0.5849 5.4403 0.8177 H 0 0 0 0 0 0 -3.1816 1.3771 0.8087 H 0 0 0 0 0 0 -2.5083 -0.2278 0.5316 H 0 0 0 0 0 0 -3.1022 1.7931 -1.5250 H 0 0 0 0 0 0 -2.5099 0.1536 -1.7496 H 0 0 0 0 0 0 -0.1698 -0.2665 -0.5472 H 0 0 0 0 0 0 0.9266 1.1133 -0.3211 H 0 0 0 0 0 0 -2.0636 3.9943 -2.6102 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC02789077 > 18_R_16_27_20_19 > 20_S_18_26_22_21 > 24_R_27_26_23_25 > 27_R_29_18_24_28 > 11.6025 > 9.31209e-05 > 1 > 18_R_16_27_20_19 > 20_S_18_26_22_21 > 24_R_27_26_23_25 > 27_R_29_18_24_28 > 18_R_16_27_20_19 > 20_S_18_26_22_21 > 24_R_27_26_23_25 > 27_R_29_18_24_28 > ZINC02789077-233 $$$$ ZINC02789159 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.7074 12.1736 -6.7288 C 0 0 0 0 0 0 -5.0249 12.2363 -5.2218 C 0 0 0 0 0 0 -6.5114 12.6262 -5.0707 C 0 0 0 0 0 0 -4.1800 13.3463 -4.5660 C 0 0 0 0 0 0 -4.6907 10.8827 -4.5695 C 0 0 0 0 0 0 -3.3665 10.3901 -4.6251 C 0 0 0 0 0 0 -3.0264 9.1559 -4.0401 C 0 0 0 0 0 0 -3.9962 8.3777 -3.3831 C 0 0 0 0 0 0 -5.3246 8.8615 -3.3215 C 0 0 0 0 0 0 -5.6649 10.0968 -3.9070 C 0 0 0 0 0 0 -3.5758 7.1842 -2.8407 O 0 0 0 0 0 0 -4.5362 6.3765 -2.1609 C 0 0 0 0 0 0 -3.8768 5.0985 -1.6351 C 0 0 0 0 0 0 -4.5011 4.3640 -0.8718 O 0 0 0 0 0 0 -2.6289 4.8492 -2.0421 N 0 0 0 0 0 0 -1.9137 3.7212 -1.6133 N 0 0 0 0 0 0 -0.5834 3.7120 -1.7135 C 0 0 0 0 0 0 0.0633 4.7108 -2.0458 O 0 0 0 0 0 0 0.0931 2.3780 -1.3922 C 0 0 2 0 0 0 -0.3216 2.0454 -0.4383 H 0 0 0 0 0 0 1.6429 2.3809 -1.2994 C 0 0 1 0 0 0 2.0665 3.3146 -0.9275 H 0 0 0 0 0 0 2.0826 1.1394 -0.5006 C 0 0 0 0 0 0 1.7616 -0.0140 -1.4715 C 0 0 0 0 0 0 1.2370 0.7191 -2.7279 C 0 0 2 0 0 0 1.3024 0.1280 -3.6417 H 0 0 0 0 0 0 2.0889 1.9882 -2.7088 C 0 0 0 0 0 0 -0.1643 1.3421 -2.5138 C 0 0 1 0 0 0 -0.4597 1.8357 -3.4410 H 0 0 0 0 0 0 -1.3195 0.3923 -2.1740 C 0 0 0 0 0 0 -2.3198 0.9229 -1.6370 O 0 0 0 0 0 0 -5.2764 11.3808 -7.2160 H 0 0 0 0 0 0 -4.9546 13.1104 -7.2288 H 0 0 0 0 0 0 -3.6520 11.9787 -6.9188 H 0 0 0 0 0 0 -6.7991 12.7169 -4.0225 H 0 0 0 0 0 0 -6.7186 13.5877 -5.5413 H 0 0 0 0 0 0 -7.1691 11.8942 -5.5411 H 0 0 0 0 0 0 -3.1108 13.1821 -4.6996 H 0 0 0 0 0 0 -4.4083 14.3250 -4.9888 H 0 0 0 0 0 0 -4.3685 13.3994 -3.4930 H 0 0 0 0 0 0 -2.5924 10.9561 -5.1203 H 0 0 0 0 0 0 -2.0081 8.7990 -4.0950 H 0 0 0 0 0 0 -6.1058 8.3026 -2.8298 H 0 0 0 0 0 0 -6.6919 10.4167 -3.8310 H 0 0 0 0 0 0 -5.3449 6.0905 -2.8347 H 0 0 0 0 0 0 -4.9630 6.9179 -1.3155 H 0 0 0 0 0 0 -2.0544 5.4607 -2.6059 H 0 0 0 0 0 0 -2.4749 2.8722 -1.4753 H 0 0 0 0 0 0 3.1507 1.1739 -0.2848 H 0 0 0 0 0 0 1.5532 1.0407 0.4478 H 0 0 0 0 0 0 2.6604 -0.5850 -1.7040 H 0 0 0 0 0 0 1.0291 -0.7114 -1.0623 H 0 0 0 0 0 0 1.8027 2.7170 -3.4695 H 0 0 0 0 0 0 3.1595 1.7935 -2.7885 H 0 0 0 0 0 0 -1.2141 -0.8092 -2.4968 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC02789159 > 19_R_17_28_21_20 > 21_S_19_27_23_22 > 25_R_28_27_24_26 > 28_R_30_19_25_29 > 7.31985 > 9.70866e-05 > 1 > 19_R_17_28_21_20 > 21_S_19_27_23_22 > 25_R_28_27_24_26 > 28_R_30_19_25_29 > 19_R_17_28_21_20 > 21_S_19_27_23_22 > 25_R_28_27_24_26 > 28_R_30_19_25_29 > ZINC02789159-234 $$$$ ZINC02789341 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 9.6792 5.4619 -5.1415 C 0 0 0 0 0 0 8.7416 4.4991 -4.4365 C 0 0 0 0 0 0 9.2005 3.7797 -3.3144 C 0 0 0 0 0 0 8.3499 2.8822 -2.6416 C 0 0 0 0 0 0 7.0191 2.6881 -3.0843 C 0 0 0 0 0 0 6.5689 3.4100 -4.2066 C 0 0 0 0 0 0 7.4139 4.3124 -4.8861 C 0 0 0 0 0 0 6.8793 5.0693 -6.0885 C 0 0 0 0 0 0 6.1071 1.8370 -2.4963 O 0 0 0 0 0 0 6.4665 1.0975 -1.3248 C 0 0 2 0 0 0 7.0359 1.7183 -0.6330 H 0 0 0 0 0 0 7.2712 -0.1558 -1.7193 C 0 0 0 0 0 0 5.1900 0.7079 -0.5604 C 0 0 0 0 0 0 5.2637 -0.0379 0.4151 O 0 0 0 0 0 0 4.0409 1.2297 -0.9981 N 0 0 0 0 0 0 2.8125 0.9724 -0.3712 N 0 0 0 0 0 0 1.7694 1.7642 -0.6279 C 0 0 0 0 0 0 1.8674 2.7896 -1.3101 O 0 0 0 0 0 0 0.4400 1.3211 -0.0171 C 0 0 1 0 0 0 0.6301 1.1447 1.0443 H 0 0 0 0 0 0 -0.7657 2.2970 -0.1539 C 0 0 1 0 0 0 -0.5428 3.3620 -0.0838 H 0 0 0 0 0 0 -1.3819 1.8362 -1.4839 C 0 0 0 0 0 0 -1.5807 0.3894 -1.0061 C 0 0 1 0 0 0 -2.1017 -0.2703 -1.7000 H 0 0 0 0 0 0 -0.0930 0.0347 -0.7298 C 0 0 2 0 0 0 0.4069 -0.1263 -1.6861 H 0 0 0 0 0 0 0.1845 -1.2209 0.1051 C 0 0 0 0 0 0 1.3416 -1.3051 0.5788 O 0 0 0 0 0 0 -2.3072 0.6518 0.2988 C 0 0 0 0 0 0 -1.8340 1.7958 0.7976 C 0 0 0 0 0 0 9.2748 6.4739 -5.1163 H 0 0 0 0 0 0 10.6605 5.4815 -4.6670 H 0 0 0 0 0 0 9.8160 5.1672 -6.1820 H 0 0 0 0 0 0 10.2118 3.9112 -2.9587 H 0 0 0 0 0 0 8.7480 2.3533 -1.7903 H 0 0 0 0 0 0 5.5525 3.2628 -4.5422 H 0 0 0 0 0 0 6.9234 6.1441 -5.9132 H 0 0 0 0 0 0 7.4643 4.8355 -6.9780 H 0 0 0 0 0 0 5.8408 4.8072 -6.2930 H 0 0 0 0 0 0 6.6764 -0.8122 -2.3552 H 0 0 0 0 0 0 8.1794 0.0961 -2.2637 H 0 0 0 0 0 0 7.5619 -0.7277 -0.8374 H 0 0 0 0 0 0 3.9390 1.8839 -1.7620 H 0 0 0 0 0 0 2.7398 0.0611 0.0952 H 0 0 0 0 0 0 -0.7100 1.9337 -2.3389 H 0 0 0 0 0 0 -2.3209 2.3412 -1.7173 H 0 0 0 0 0 0 -3.0163 -0.0301 0.7449 H 0 0 0 0 0 0 -2.0813 2.2525 1.7436 H 0 0 0 0 0 0 -0.7181 -2.0775 0.2161 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M CHG 1 50 -1 M END > ZINC02789341 > 10_R_9_13_12_11 > 19_S_17_26_21_20 > 21_S_19_31_23_22 > 24_R_26_30_23_25 > 26_S_28_19_24_27 > 21.1695 > 9.51678e-05 > 1 > 10_R_9_13_12_11 > 19_S_17_26_21_20 > 21_S_19_31_23_22 > 24_R_26_30_23_25 > 26_S_28_19_24_27 > 10_R_9_13_12_11 > 19_S_17_26_21_20 > 21_S_19_31_23_22 > 24_R_26_30_23_25 > 26_S_28_19_24_27 > ZINC02789341-235 $$$$ ZINC02789423 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.4527 -10.6203 5.5149 C 0 0 0 0 0 0 7.1291 -9.6461 6.6647 C 0 0 0 0 0 0 8.3749 -9.5610 7.5731 C 0 0 0 0 0 0 5.9717 -10.2158 7.5083 C 0 0 0 0 0 0 6.7174 -8.2821 6.0822 C 0 0 0 0 0 0 5.5925 -8.1990 5.2295 C 0 0 0 0 0 0 5.1878 -6.9680 4.6802 C 0 0 0 0 0 0 5.8926 -5.7848 4.9651 C 0 0 0 0 0 0 7.0201 -5.8566 5.8173 C 0 0 0 0 0 0 7.4250 -7.0889 6.3670 C 0 0 0 0 0 0 5.4265 -4.6261 4.3858 O 0 0 0 0 0 0 6.1261 -3.4105 4.6505 C 0 0 0 0 0 0 5.4553 -2.2432 3.9212 C 0 0 0 0 0 0 6.0076 -1.1451 3.8980 O 0 0 0 0 0 0 4.2810 -2.4899 3.3338 N 0 0 0 0 0 0 3.5824 -1.5076 2.6163 N 0 0 0 0 0 0 2.6342 -1.8779 1.7534 C 0 0 0 0 0 0 2.4235 -3.0609 1.4665 O 0 0 0 0 0 0 1.8232 -0.7371 1.1393 C 0 0 1 0 0 0 2.5469 -0.0178 0.7484 H 0 0 0 0 0 0 0.8213 -1.1049 0.0056 C 0 0 1 0 0 0 1.1304 -1.8912 -0.6837 H 0 0 0 0 0 0 -0.4564 -1.3936 0.8087 C 0 0 0 0 0 0 -0.4760 -0.0057 1.4680 C 0 0 1 0 0 0 -1.3423 0.2081 2.0940 H 0 0 0 0 0 0 0.8865 -0.0883 2.2110 C 0 0 2 0 0 0 0.7666 -0.7376 3.0797 H 0 0 0 0 0 0 1.4747 1.2226 2.7459 C 0 0 0 0 0 0 2.6904 1.1810 3.0476 O 0 0 0 0 0 0 -0.3465 0.8631 0.2320 C 0 0 0 0 0 0 0.4114 0.2014 -0.6451 C 0 0 0 0 0 0 8.2556 -10.2319 4.8871 H 0 0 0 0 0 0 7.7714 -11.5923 5.8923 H 0 0 0 0 0 0 6.5920 -10.7947 4.8694 H 0 0 0 0 0 0 8.2049 -8.9065 8.4288 H 0 0 0 0 0 0 8.6429 -10.5403 7.9707 H 0 0 0 0 0 0 9.2447 -9.1900 7.0295 H 0 0 0 0 0 0 5.0722 -10.3796 6.9149 H 0 0 0 0 0 0 6.2374 -11.1734 7.9569 H 0 0 0 0 0 0 5.7062 -9.5356 8.3186 H 0 0 0 0 0 0 5.0239 -9.0835 4.9860 H 0 0 0 0 0 0 4.3250 -6.9282 4.0312 H 0 0 0 0 0 0 7.5944 -4.9781 6.0675 H 0 0 0 0 0 0 8.2905 -7.0857 7.0102 H 0 0 0 0 0 0 7.1602 -3.4814 4.3106 H 0 0 0 0 0 0 6.1255 -3.1907 5.7189 H 0 0 0 0 0 0 3.8277 -3.3910 3.2660 H 0 0 0 0 0 0 3.7008 -0.5467 2.9572 H 0 0 0 0 0 0 -0.3564 -2.2201 1.5150 H 0 0 0 0 0 0 -1.3264 -1.5775 0.1758 H 0 0 0 0 0 0 -0.7477 1.8626 0.1495 H 0 0 0 0 0 0 0.7589 0.5478 -1.6063 H 0 0 0 0 0 0 0.7163 2.2048 2.8892 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC02789423 > 19_S_17_26_21_20 > 21_S_19_31_23_22 > 24_R_26_30_23_25 > 26_S_28_19_24_27 > 19.5568 > 9.88675e-05 > 1 > 19_S_17_26_21_20 > 21_S_19_31_23_22 > 24_R_26_30_23_25 > 26_S_28_19_24_27 > 19_S_17_26_21_20 > 21_S_19_31_23_22 > 24_R_26_30_23_25 > 26_S_28_19_24_27 > ZINC02789423-236 $$$$ ZINC02793043 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.6905 -3.6267 -2.7757 C 0 0 0 0 0 0 4.3327 -3.1874 -3.3315 C 0 0 0 0 0 0 3.9816 -1.9402 -2.7564 O 0 0 0 0 0 0 2.7002 -1.5382 -2.7323 C 0 0 0 0 0 0 1.7573 -2.2756 -3.0383 O 0 0 0 0 0 0 2.5431 -0.1826 -2.1933 C 0 0 0 0 0 0 1.4904 0.1724 -1.2784 C 0 0 0 0 0 0 1.5516 1.4833 -0.8851 C 0 0 0 0 0 0 2.8764 2.3181 -1.6297 S 0 0 0 0 0 0 3.3748 0.8821 -2.5060 C 0 0 0 0 0 0 4.3876 0.9106 -3.4159 N 0 0 0 0 0 0 5.4998 1.6581 -3.4225 C 0 0 0 0 0 0 5.8390 2.3701 -2.4723 O 0 0 0 0 0 0 6.3492 1.6288 -4.7213 C 0 0 1 0 0 0 5.6627 1.8950 -5.5263 H 0 0 0 0 0 0 7.4823 2.6852 -4.7075 C 0 0 0 0 0 0 8.7027 2.2643 -3.8895 C 0 0 0 0 0 0 8.9238 0.9743 -3.5314 C 0 0 0 0 0 0 8.0125 -0.1642 -3.9805 C 0 0 0 0 0 0 7.0039 0.2627 -5.0675 C 0 0 1 0 0 0 7.5663 0.4039 -5.9903 H 0 0 0 0 0 0 6.0225 -0.8708 -5.4132 C 0 0 0 0 0 0 4.8123 -0.5842 -5.5572 O 0 0 0 0 0 0 10.0850 0.5063 -2.6699 C 0 0 0 0 0 0 9.6129 3.4265 -3.5265 C 0 0 0 0 0 0 0.6174 2.1593 0.0619 C 0 0 0 0 0 0 -0.6687 1.3418 0.2709 C 0 0 0 0 0 0 -0.3580 -0.1576 0.4413 C 0 0 0 0 0 0 0.4020 -0.7414 -0.7689 C 0 0 0 0 0 0 5.6546 -3.7561 -1.6950 H 0 0 0 0 0 0 6.0041 -4.5668 -3.2276 H 0 0 0 0 0 0 6.4552 -2.8839 -3.0040 H 0 0 0 0 0 0 3.5862 -3.9486 -3.1019 H 0 0 0 0 0 0 4.3722 -3.0880 -4.4168 H 0 0 0 0 0 0 4.3547 0.2497 -4.2114 H 0 0 0 0 0 0 7.8097 2.8862 -5.7272 H 0 0 0 0 0 0 7.1006 3.6316 -4.3218 H 0 0 0 0 0 0 8.6228 -0.9840 -4.3616 H 0 0 0 0 0 0 7.4815 -0.5527 -3.1105 H 0 0 0 0 0 0 10.5518 1.3065 -2.1005 H 0 0 0 0 0 0 9.7283 -0.2262 -1.9455 H 0 0 0 0 0 0 10.8410 0.0264 -3.2909 H 0 0 0 0 0 0 9.7371 4.0809 -4.3890 H 0 0 0 0 0 0 9.1633 4.0076 -2.7212 H 0 0 0 0 0 0 10.6092 3.1169 -3.2197 H 0 0 0 0 0 0 0.3737 3.1590 -0.2991 H 0 0 0 0 0 0 1.1258 2.2911 1.0175 H 0 0 0 0 0 0 -1.3124 1.4641 -0.6013 H 0 0 0 0 0 0 -1.2265 1.7260 1.1250 H 0 0 0 0 0 0 0.2585 -0.2798 1.3328 H 0 0 0 0 0 0 -1.2710 -0.7263 0.6188 H 0 0 0 0 0 0 0.8104 -1.7157 -0.4981 H 0 0 0 0 0 0 -0.3066 -0.9287 -1.5767 H 0 0 0 0 0 0 6.4952 -2.0200 -5.5306 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02793043 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > -19.3591 > 0.000170738 > 1 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > ZINC02793043-237 $$$$ ZINC02793044 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.4813 -0.8772 6.2538 C 0 0 0 0 0 0 -1.6613 0.0972 6.2066 C 0 0 0 0 0 0 -1.9216 0.4430 4.8594 O 0 0 0 0 0 0 -2.9431 1.2760 4.5761 C 0 0 0 0 0 0 -3.5982 1.8348 5.4604 O 0 0 0 0 0 0 -3.1628 1.4398 3.1355 C 0 0 0 0 0 0 -2.1138 1.6920 2.1782 C 0 0 0 0 0 0 -2.6004 1.8828 0.9102 C 0 0 0 0 0 0 -4.3296 1.7569 0.8495 S 0 0 0 0 0 0 -4.4210 1.4000 2.5523 C 0 0 0 0 0 0 -5.6457 1.1599 3.0845 N 0 0 0 0 0 0 -6.0262 0.0750 3.7736 C 0 0 0 0 0 0 -5.2328 -0.7974 4.1439 O 0 0 0 0 0 0 -7.5166 0.0057 4.1835 C 0 0 2 0 0 0 -7.7882 1.0085 4.5180 H 0 0 0 0 0 0 -7.7138 -0.9512 5.3851 C 0 0 0 0 0 0 -9.1681 -1.2193 5.7453 C 0 0 0 0 0 0 -10.1881 -0.9084 4.9119 C 0 0 0 0 0 0 -9.9570 -0.3173 3.5286 C 0 0 0 0 0 0 -8.4944 -0.3806 3.0393 C 0 0 1 0 0 0 -8.2675 -1.4010 2.7283 H 0 0 0 0 0 0 -8.3864 0.5080 1.7889 C 0 0 0 0 0 0 -8.0055 1.6911 1.9492 O 0 0 0 0 0 0 -11.6594 -1.1064 5.2395 C 0 0 0 0 0 0 -9.3383 -1.8646 7.1117 C 0 0 0 0 0 0 -1.7923 2.1984 -0.3029 C 0 0 0 0 0 0 -0.4012 2.7321 0.0731 C 0 0 0 0 0 0 0.2333 1.8809 1.1882 C 0 0 0 0 0 0 -0.6350 1.8253 2.4644 C 0 0 0 0 0 0 -0.7058 -1.7836 5.6907 H 0 0 0 0 0 0 0.4149 -0.4278 5.8264 H 0 0 0 0 0 0 -0.2585 -1.1665 7.2805 H 0 0 0 0 0 0 -1.4352 0.9949 6.7837 H 0 0 0 0 0 0 -2.5482 -0.3629 6.6454 H 0 0 0 0 0 0 -6.4570 1.6174 2.6374 H 0 0 0 0 0 0 -7.2538 -1.9188 5.1795 H 0 0 0 0 0 0 -7.1989 -0.5379 6.2531 H 0 0 0 0 0 0 -10.2993 0.7191 3.5460 H 0 0 0 0 0 0 -10.5868 -0.8363 2.8047 H 0 0 0 0 0 0 -12.0446 -1.9765 4.7082 H 0 0 0 0 0 0 -11.8562 -1.2280 6.3020 H 0 0 0 0 0 0 -12.2269 -0.2346 4.9132 H 0 0 0 0 0 0 -10.3084 -2.3361 7.2506 H 0 0 0 0 0 0 -8.5893 -2.6455 7.2443 H 0 0 0 0 0 0 -9.1943 -1.1213 7.8955 H 0 0 0 0 0 0 -2.3178 2.9223 -0.9269 H 0 0 0 0 0 0 -1.6905 1.2921 -0.9007 H 0 0 0 0 0 0 -0.4972 3.7591 0.4281 H 0 0 0 0 0 0 0.2407 2.7651 -0.8074 H 0 0 0 0 0 0 0.3558 0.8656 0.8083 H 0 0 0 0 0 0 1.2339 2.2393 1.4302 H 0 0 0 0 0 0 -0.2778 1.0001 3.0790 H 0 0 0 0 0 0 -0.4690 2.7321 3.0465 H 0 0 0 0 0 0 -8.7141 -0.0037 0.6999 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02793044 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > -9.13613 > 4.56213e-05 > 1 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > ZINC02793044-238 $$$$ ZINC02793045 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.2798 -4.5565 -3.9638 C 0 0 0 0 0 0 0.9174 -4.6255 -3.0115 C 0 0 0 0 0 0 0.7114 -3.7099 -1.9490 O 0 0 0 0 0 0 1.7516 -3.2145 -1.2609 C 0 0 0 0 0 0 2.9274 -3.3723 -1.6061 O 0 0 0 0 0 0 1.3307 -2.3732 -0.1361 C 0 0 0 0 0 0 1.9510 -1.1102 0.1641 C 0 0 0 0 0 0 1.3789 -0.4830 1.2394 C 0 0 0 0 0 0 0.0882 -1.4202 1.9201 S 0 0 0 0 0 0 0.3106 -2.7025 0.7434 C 0 0 0 0 0 0 -0.3941 -3.8659 0.8098 N 0 0 0 0 0 0 -1.6493 -4.0694 1.2332 C 0 0 0 0 0 0 -2.4392 -3.1464 1.4551 O 0 0 0 0 0 0 -2.0755 -5.5385 1.4935 C 0 0 1 0 0 0 -1.2803 -5.9776 2.0982 H 0 0 0 0 0 0 -3.3729 -5.5756 2.3414 C 0 0 0 0 0 0 -3.9725 -6.9603 2.5370 C 0 0 0 0 0 0 -3.6504 -8.0029 1.7368 C 0 0 0 0 0 0 -2.6121 -7.8845 0.6314 C 0 0 0 0 0 0 -2.2410 -6.4380 0.2352 C 0 0 2 0 0 0 -3.0428 -6.0212 -0.3751 H 0 0 0 0 0 0 -0.9952 -6.5319 -0.6614 C 0 0 0 0 0 0 0.1208 -6.2712 -0.1552 O 0 0 0 0 0 0 -4.2225 -9.4063 1.8702 C 0 0 0 0 0 0 -4.9971 -7.0164 3.6609 C 0 0 0 0 0 0 1.7802 0.8415 1.7970 C 0 0 0 0 0 0 3.1637 1.2773 1.2845 C 0 0 0 0 0 0 3.3143 1.0041 -0.2244 C 0 0 0 0 0 0 3.1091 -0.4852 -0.5753 C 0 0 0 0 0 0 -0.1715 -5.2804 -4.7704 H 0 0 0 0 0 0 -1.2028 -4.7933 -3.4333 H 0 0 0 0 0 0 -0.3840 -3.5641 -4.3998 H 0 0 0 0 0 0 1.8292 -4.3931 -3.5626 H 0 0 0 0 0 0 1.0307 -5.6315 -2.6061 H 0 0 0 0 0 0 0.0349 -4.7286 0.4333 H 0 0 0 0 0 0 -3.1641 -5.1300 3.3145 H 0 0 0 0 0 0 -4.1471 -4.9620 1.8784 H 0 0 0 0 0 0 -1.7208 -8.4243 0.9566 H 0 0 0 0 0 0 -2.9710 -8.3997 -0.2608 H 0 0 0 0 0 0 -5.1374 -9.4564 2.4546 H 0 0 0 0 0 0 -4.4647 -9.8017 0.8837 H 0 0 0 0 0 0 -3.4824 -10.0660 2.3227 H 0 0 0 0 0 0 -4.6166 -6.4927 4.5377 H 0 0 0 0 0 0 -5.9172 -6.5233 3.3476 H 0 0 0 0 0 0 -5.2377 -8.0250 3.9865 H 0 0 0 0 0 0 1.0337 1.5815 1.5072 H 0 0 0 0 0 0 1.7757 0.8082 2.8869 H 0 0 0 0 0 0 3.3368 2.3294 1.5114 H 0 0 0 0 0 0 3.9322 0.7142 1.8157 H 0 0 0 0 0 0 4.2853 1.3429 -0.5861 H 0 0 0 0 0 0 2.5658 1.5941 -0.7549 H 0 0 0 0 0 0 4.0190 -1.0358 -0.3336 H 0 0 0 0 0 0 2.9779 -0.5838 -1.6534 H 0 0 0 0 0 0 -1.1738 -6.9061 -1.8379 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02793045 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > -17.6415 > 7.62285e-05 > 1 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > ZINC02793045-239 $$$$ ZINC02794836 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -6.8205 -2.0742 2.8701 C 0 0 0 0 0 0 -5.4995 -1.7683 2.1883 C 0 0 0 0 0 0 -4.6601 -0.7699 2.7220 C 0 0 0 0 0 0 -3.4313 -0.4702 2.1063 C 0 0 0 0 0 0 -3.0158 -1.1569 0.9504 C 0 0 0 0 0 0 -3.8619 -2.1597 0.4153 C 0 0 0 0 0 0 -5.0966 -2.4680 1.0267 C 0 0 0 0 0 0 -5.9746 -3.5504 0.4244 C 0 0 0 0 0 0 -1.7968 -0.7859 0.4227 O 0 0 0 0 0 0 -1.2933 -1.4334 -0.7502 C 0 0 2 0 0 0 -2.0825 -1.5588 -1.4914 H 0 0 0 0 0 0 -0.6715 -2.7938 -0.3815 C 0 0 0 0 0 0 -0.2480 -0.5292 -1.4240 C 0 0 0 0 0 0 0.3142 -0.9077 -2.4526 O 0 0 0 0 0 0 -0.0155 0.6567 -0.8549 N 0 0 0 0 0 0 0.9637 1.5370 -1.3387 N 0 0 0 0 0 0 0.9204 2.8176 -0.9663 C 0 0 0 0 0 0 -0.0769 3.3041 -0.4225 O 0 0 0 0 0 0 2.1589 3.6816 -1.2884 C 0 0 1 0 0 0 2.5389 3.3343 -2.2508 H 0 0 0 0 0 0 1.7750 5.1717 -1.4496 C 0 0 0 0 0 0 2.9670 6.1104 -1.5832 C 0 0 0 0 0 0 4.2292 5.7246 -1.2802 C 0 0 0 0 0 0 4.5475 4.3421 -0.7267 C 0 0 0 0 0 0 3.3115 3.5470 -0.2587 C 0 0 2 0 0 0 2.9680 3.9537 0.6932 H 0 0 0 0 0 0 3.7459 2.0949 -0.0004 C 0 0 0 0 0 0 3.6453 1.2837 -0.9499 O 0 0 0 0 0 0 5.4606 6.6006 -1.4451 C 0 0 0 0 0 0 2.5864 7.4959 -2.0811 C 0 0 0 0 0 0 -7.6515 -1.9000 2.1866 H 0 0 0 0 0 0 -6.8489 -3.1137 3.1969 H 0 0 0 0 0 0 -6.9705 -1.4436 3.7467 H 0 0 0 0 0 0 -4.9498 -0.2243 3.6079 H 0 0 0 0 0 0 -2.7955 0.2974 2.5234 H 0 0 0 0 0 0 -3.5788 -2.7111 -0.4669 H 0 0 0 0 0 0 -6.9413 -3.1389 0.1342 H 0 0 0 0 0 0 -5.5177 -3.9874 -0.4637 H 0 0 0 0 0 0 -6.1385 -4.3523 1.1443 H 0 0 0 0 0 0 0.1579 -2.6619 0.3144 H 0 0 0 0 0 0 -1.3927 -3.4599 0.0884 H 0 0 0 0 0 0 -0.2810 -3.2984 -1.2659 H 0 0 0 0 0 0 -0.4660 1.0174 -0.0252 H 0 0 0 0 0 0 1.8760 1.0901 -1.4936 H 0 0 0 0 0 0 1.1335 5.2792 -2.3247 H 0 0 0 0 0 0 1.1934 5.5107 -0.5911 H 0 0 0 0 0 0 5.0800 3.7833 -1.4984 H 0 0 0 0 0 0 5.2360 4.4386 0.1140 H 0 0 0 0 0 0 5.3060 7.4483 -2.1084 H 0 0 0 0 0 0 5.7875 6.9694 -0.4730 H 0 0 0 0 0 0 6.2731 6.0124 -1.8722 H 0 0 0 0 0 0 1.6800 7.8311 -1.5765 H 0 0 0 0 0 0 3.3469 8.2491 -1.8887 H 0 0 0 0 0 0 2.3861 7.4657 -3.1519 H 0 0 0 0 0 0 4.1732 1.8258 1.1396 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 30 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02794836 > 10_R_9_13_12_11 > 19_S_17_25_21_20 > 25_S_27_19_24_26 > -42.6057 > 4.84531e-05 > 1 > 10_R_9_13_12_11 > 19_S_17_25_21_20 > 25_S_27_19_24_26 > 10_R_9_13_12_11 > 19_S_17_25_21_20 > 25_S_27_19_24_26 > ZINC02794836-240 $$$$ ZINC02797211 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -3.8605 -11.2842 1.6418 C 0 0 0 0 0 0 -5.0101 -10.2715 1.5754 C 0 0 0 0 0 0 -4.5226 -8.8348 1.3582 C 0 0 0 0 0 0 -5.6563 -7.9818 1.3121 O 0 0 0 0 0 0 -5.4507 -6.6355 1.0996 C 0 0 0 0 0 0 -6.5961 -5.8187 1.0260 C 0 0 0 0 0 0 -6.4813 -4.4314 0.8104 C 0 0 0 0 0 0 -5.2130 -3.8340 0.6538 C 0 0 0 0 0 0 -4.0591 -4.6461 0.7441 C 0 0 0 0 0 0 -4.1752 -6.0338 0.9598 C 0 0 0 0 0 0 -5.1053 -2.3494 0.4419 C 0 0 0 0 0 0 -5.9325 -1.5813 0.9337 O 0 0 0 0 0 0 -4.0926 -1.9604 -0.3370 N 0 0 0 0 0 0 -3.7830 -0.6071 -0.5279 N 0 0 0 0 0 0 -2.5030 -0.2323 -0.5271 C 0 0 0 0 0 0 -1.6081 -0.9748 -0.1087 O 0 0 0 0 0 0 -2.1997 1.1908 -1.0479 C 0 0 1 0 0 0 -3.0115 1.8217 -0.6820 H 0 0 0 0 0 0 -0.8854 1.7727 -0.4758 C 0 0 0 0 0 0 0.3752 1.3149 -1.2044 C 0 0 0 0 0 0 0.3345 0.7183 -2.4209 C 0 0 0 0 0 0 -0.9670 0.5143 -3.1876 C 0 0 0 0 0 0 -2.1665 1.2909 -2.5972 C 0 0 1 0 0 0 -2.0394 2.3422 -2.8536 H 0 0 0 0 0 0 -3.4927 0.8780 -3.2688 C 0 0 0 0 0 0 -4.5392 0.9841 -2.5885 O 0 0 0 0 0 0 1.5527 0.1926 -3.1627 C 0 0 0 0 0 0 1.6512 1.5939 -0.4262 C 0 0 0 0 0 0 -3.1809 -11.0550 2.4631 H 0 0 0 0 0 0 -4.2407 -12.2942 1.7962 H 0 0 0 0 0 0 -3.2822 -11.2840 0.7174 H 0 0 0 0 0 0 -5.5911 -10.3187 2.4971 H 0 0 0 0 0 0 -5.6908 -10.5458 0.7686 H 0 0 0 0 0 0 -3.9631 -8.7708 0.4233 H 0 0 0 0 0 0 -3.8619 -8.5403 2.1753 H 0 0 0 0 0 0 -7.5746 -6.2616 1.1371 H 0 0 0 0 0 0 -7.3705 -3.8182 0.7605 H 0 0 0 0 0 0 -3.0743 -4.2086 0.6581 H 0 0 0 0 0 0 -3.2665 -6.6123 1.0183 H 0 0 0 0 0 0 -3.3782 -2.5520 -0.7309 H 0 0 0 0 0 0 -4.4588 -0.0996 -1.1137 H 0 0 0 0 0 0 -0.9220 2.8611 -0.5170 H 0 0 0 0 0 0 -0.7998 1.5098 0.5796 H 0 0 0 0 0 0 -1.1882 -0.5537 -3.2146 H 0 0 0 0 0 0 -0.8243 0.8224 -4.2242 H 0 0 0 0 0 0 1.8214 0.8744 -3.9693 H 0 0 0 0 0 0 2.4196 0.0438 -2.5233 H 0 0 0 0 0 0 1.3197 -0.7765 -3.6045 H 0 0 0 0 0 0 1.7573 0.8690 0.3809 H 0 0 0 0 0 0 2.5478 1.5660 -1.0410 H 0 0 0 0 0 0 1.6040 2.5892 0.0156 H 0 0 0 0 0 0 -3.4441 0.4351 -4.4344 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC02797211 > 17_S_15_23_19_18 > 23_R_25_17_22_24 > -42.6444 > 5.76562e-05 > 1 > 17_S_15_23_19_18 > 23_R_25_17_22_24 > 17_S_15_23_19_18 > 23_R_25_17_22_24 > ZINC02797211-241 $$$$ ZINC02797212 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 0.6378 16.7362 2.6286 C 0 0 0 0 0 0 -0.1979 16.2081 1.4562 C 0 0 0 0 0 0 -0.0277 14.7005 1.2391 C 0 0 0 0 0 0 -0.8374 14.3144 0.1387 O 0 0 0 0 0 0 -0.8320 12.9890 -0.2398 C 0 0 0 0 0 0 -1.6280 12.6384 -1.3480 C 0 0 0 0 0 0 -1.6832 11.3071 -1.8055 C 0 0 0 0 0 0 -0.9495 10.2952 -1.1514 C 0 0 0 0 0 0 -0.1361 10.6439 -0.0492 C 0 0 0 0 0 0 -0.0802 11.9761 0.4063 C 0 0 0 0 0 0 -1.0046 8.8811 -1.6578 C 0 0 0 0 0 0 -1.1608 8.6447 -2.8562 O 0 0 0 0 0 0 -0.9533 7.9401 -0.7120 N 0 0 0 0 0 0 -0.9015 6.5763 -1.0266 N 0 0 0 0 0 0 -1.2775 5.7004 -0.0931 C 0 0 0 0 0 0 -1.9682 6.0324 0.8756 O 0 0 0 0 0 0 -0.8163 4.2411 -0.2879 C 0 0 2 0 0 0 -0.8257 4.0505 -1.3626 H 0 0 0 0 0 0 -1.7969 3.2431 0.3701 C 0 0 0 0 0 0 -1.3004 1.8026 0.3749 C 0 0 0 0 0 0 -0.0107 1.4802 0.1141 C 0 0 0 0 0 0 1.0574 2.5357 -0.1432 C 0 0 0 0 0 0 0.6236 3.9693 0.2209 C 0 0 1 0 0 0 0.6279 4.0750 1.3066 H 0 0 0 0 0 0 1.6664 4.9532 -0.3347 C 0 0 0 0 0 0 1.4932 5.3755 -1.5016 O 0 0 0 0 0 0 0.5258 0.0592 0.0510 C 0 0 0 0 0 0 -2.3912 0.7936 0.6980 C 0 0 0 0 0 0 0.3566 16.2495 3.5630 H 0 0 0 0 0 0 1.7012 16.5590 2.4649 H 0 0 0 0 0 0 0.4948 17.8094 2.7559 H 0 0 0 0 0 0 0.0805 16.7363 0.5436 H 0 0 0 0 0 0 -1.2513 16.4296 1.6308 H 0 0 0 0 0 0 -0.3296 14.1604 2.1380 H 0 0 0 0 0 0 1.0198 14.4715 1.0359 H 0 0 0 0 0 0 -2.1991 13.4011 -1.8559 H 0 0 0 0 0 0 -2.2918 11.0563 -2.6630 H 0 0 0 0 0 0 0.4632 9.8925 0.4465 H 0 0 0 0 0 0 0.5550 12.1920 1.2512 H 0 0 0 0 0 0 -0.9013 8.0823 0.2851 H 0 0 0 0 0 0 -0.0869 6.3377 -1.6059 H 0 0 0 0 0 0 -1.9889 3.5236 1.4067 H 0 0 0 0 0 0 -2.7540 3.2916 -0.1501 H 0 0 0 0 0 0 1.9546 2.2894 0.4262 H 0 0 0 0 0 0 1.3372 2.4864 -1.1971 H 0 0 0 0 0 0 1.2008 -0.0394 -0.7994 H 0 0 0 0 0 0 1.0899 -0.1660 0.9560 H 0 0 0 0 0 0 -0.2491 -0.6930 -0.0759 H 0 0 0 0 0 0 -2.0065 -0.1755 1.0075 H 0 0 0 0 0 0 -3.0023 1.1644 1.5211 H 0 0 0 0 0 0 -3.0384 0.6534 -0.1675 H 0 0 0 0 0 0 2.5943 5.2898 0.4266 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC02797212 > 17_R_15_23_19_18 > 23_R_25_17_22_24 > -42.6429 > 6.05695e-05 > 1 > 17_R_15_23_19_18 > 23_R_25_17_22_24 > 17_R_15_23_19_18 > 23_R_25_17_22_24 > ZINC02797212-242 $$$$ ZINC02797213 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 3.0693 -4.9487 1.0306 C 0 0 0 0 0 0 1.8150 -4.1179 0.7335 C 0 0 0 0 0 0 2.1183 -2.6242 0.5725 C 0 0 0 0 0 0 0.8994 -1.9486 0.3019 O 0 0 0 0 0 0 0.9398 -0.5837 0.1134 C 0 0 0 0 0 0 -0.2812 0.0573 -0.1748 C 0 0 0 0 0 0 -0.3346 1.4496 -0.3829 C 0 0 0 0 0 0 0.8362 2.2314 -0.2933 C 0 0 0 0 0 0 2.0668 1.5915 -0.0209 C 0 0 0 0 0 0 2.1193 0.1987 0.1851 C 0 0 0 0 0 0 0.7692 3.7139 -0.5320 C 0 0 0 0 0 0 -0.0533 4.1914 -1.3144 O 0 0 0 0 0 0 1.5980 4.4448 0.2174 N 0 0 0 0 0 0 1.7193 5.8301 0.0513 N 0 0 0 0 0 0 2.2078 6.5456 1.0659 C 0 0 0 0 0 0 2.2363 6.1085 2.2209 O 0 0 0 0 0 0 2.7279 7.9583 0.7292 C 0 0 1 0 0 0 2.0827 8.3507 -0.0591 H 0 0 0 0 0 0 2.6104 8.9095 1.9418 C 0 0 0 0 0 0 3.2640 10.2695 1.7252 C 0 0 0 0 0 0 4.1794 10.4832 0.7482 C 0 0 0 0 0 0 4.5799 9.3964 -0.2425 C 0 0 0 0 0 0 4.1819 7.9726 0.1921 C 0 0 2 0 0 0 4.8458 7.6506 0.9955 H 0 0 0 0 0 0 4.4077 7.0177 -0.9918 C 0 0 0 0 0 0 3.4516 6.8464 -1.7834 O 0 0 0 0 0 0 4.8708 11.8124 0.4839 C 0 0 0 0 0 0 2.8239 11.3120 2.7427 C 0 0 0 0 0 0 3.7996 -4.8600 0.2258 H 0 0 0 0 0 0 3.5474 -4.6228 1.9549 H 0 0 0 0 0 0 2.8199 -6.0044 1.1390 H 0 0 0 0 0 0 1.0898 -4.2531 1.5366 H 0 0 0 0 0 0 1.3399 -4.4882 -0.1756 H 0 0 0 0 0 0 2.8226 -2.4756 -0.2478 H 0 0 0 0 0 0 2.5696 -2.2371 1.4876 H 0 0 0 0 0 0 -1.1866 -0.5272 -0.2417 H 0 0 0 0 0 0 -1.2781 1.9248 -0.6121 H 0 0 0 0 0 0 2.9833 2.1643 0.0176 H 0 0 0 0 0 0 3.0820 -0.2431 0.3902 H 0 0 0 0 0 0 2.2345 4.1093 0.9242 H 0 0 0 0 0 0 2.0098 6.0883 -0.9001 H 0 0 0 0 0 0 1.5543 9.0448 2.1766 H 0 0 0 0 0 0 3.0719 8.4645 2.8244 H 0 0 0 0 0 0 4.1291 9.6340 -1.2077 H 0 0 0 0 0 0 5.6599 9.4168 -0.3942 H 0 0 0 0 0 0 4.8081 12.5163 1.3093 H 0 0 0 0 0 0 5.9324 11.6462 0.3004 H 0 0 0 0 0 0 4.4468 12.2792 -0.4051 H 0 0 0 0 0 0 1.7414 11.2778 2.8657 H 0 0 0 0 0 0 3.2792 11.1002 3.7100 H 0 0 0 0 0 0 3.0681 12.3329 2.4616 H 0 0 0 0 0 0 5.5170 6.4537 -1.0645 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC02797213 > 17_S_15_23_19_18 > 23_S_25_17_22_24 > -42.3747 > 5.19172e-05 > 1 > 17_S_15_23_19_18 > 23_S_25_17_22_24 > 17_S_15_23_19_18 > 23_S_25_17_22_24 > ZINC02797213-243 $$$$ ZINC02797214 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -0.2983 1.2968 -2.5599 C 0 0 0 0 0 0 -0.7177 1.8896 -1.2092 C 0 0 0 0 0 0 0.1378 1.3766 -0.0456 C 0 0 0 0 0 0 -0.3285 1.9818 1.1508 O 0 0 0 0 0 0 0.2883 1.6429 2.3359 C 0 0 0 0 0 0 1.3872 0.7540 2.4396 C 0 0 0 0 0 0 1.9561 0.4639 3.6958 C 0 0 0 0 0 0 1.4335 1.0471 4.8731 C 0 0 0 0 0 0 0.3507 1.9450 4.7667 C 0 0 0 0 0 0 -0.2171 2.2342 3.5104 C 0 0 0 0 0 0 2.0406 0.7617 6.2187 C 0 0 0 0 0 0 2.0505 1.6213 7.1002 O 0 0 0 0 0 0 2.5100 -0.4785 6.3768 N 0 0 0 0 0 0 3.2160 -0.8621 7.5250 N 0 0 0 0 0 0 4.2962 -1.6327 7.3900 C 0 0 0 0 0 0 4.8426 -1.8006 6.2944 O 0 0 0 0 0 0 4.8480 -2.2804 8.6801 C 0 0 2 0 0 0 4.7407 -1.5266 9.4619 H 0 0 0 0 0 0 6.3547 -2.6186 8.5858 C 0 0 0 0 0 0 6.6608 -3.9362 7.8788 C 0 0 0 0 0 0 5.7083 -4.8708 7.6405 C 0 0 0 0 0 0 4.2689 -4.7097 8.1155 C 0 0 0 0 0 0 4.0698 -3.5505 9.1190 C 0 0 2 0 0 0 4.4780 -3.8683 10.0779 H 0 0 0 0 0 0 2.5737 -3.2911 9.3930 C 0 0 0 0 0 0 2.2416 -2.1272 9.7159 O 0 0 0 0 0 0 5.9473 -6.1715 6.8912 C 0 0 0 0 0 0 8.1208 -4.0755 7.4780 C 0 0 0 0 0 0 0.7364 1.5474 -2.7956 H 0 0 0 0 0 0 -0.3885 0.2101 -2.5575 H 0 0 0 0 0 0 -0.9256 1.6809 -3.3645 H 0 0 0 0 0 0 -1.7648 1.6528 -1.0170 H 0 0 0 0 0 0 -0.6513 2.9772 -1.2523 H 0 0 0 0 0 0 0.0562 0.2905 0.0236 H 0 0 0 0 0 0 1.1850 1.6328 -0.2146 H 0 0 0 0 0 0 1.8184 0.2825 1.5704 H 0 0 0 0 0 0 2.8047 -0.2038 3.7464 H 0 0 0 0 0 0 -0.0467 2.4106 5.6580 H 0 0 0 0 0 0 -1.0499 2.9185 3.4468 H 0 0 0 0 0 0 2.5494 -1.1985 5.6729 H 0 0 0 0 0 0 2.6329 -0.9506 8.3673 H 0 0 0 0 0 0 6.8777 -1.8109 8.0717 H 0 0 0 0 0 0 6.7793 -2.6675 9.5882 H 0 0 0 0 0 0 3.9394 -5.6391 8.5817 H 0 0 0 0 0 0 3.6313 -4.5637 7.2423 H 0 0 0 0 0 0 5.1179 -6.3557 6.2080 H 0 0 0 0 0 0 6.8525 -6.1654 6.2886 H 0 0 0 0 0 0 5.9960 -7.0033 7.5936 H 0 0 0 0 0 0 8.3221 -3.4639 6.5985 H 0 0 0 0 0 0 8.7609 -3.7261 8.2880 H 0 0 0 0 0 0 8.4153 -5.1006 7.2655 H 0 0 0 0 0 0 1.7798 -4.2428 9.2482 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC02797214 > 17_R_15_23_19_18 > 23_S_25_17_22_24 > -42.6444 > 0.000123028 > 1 > 17_R_15_23_19_18 > 23_S_25_17_22_24 > 17_R_15_23_19_18 > 23_S_25_17_22_24 > ZINC02797214-244 $$$$ ZINC02801773 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.0474 1.8305 -1.9000 C 0 0 0 0 0 0 -0.7654 1.7959 -0.5464 C 0 0 0 0 0 0 0.1456 2.2402 0.6090 C 0 0 0 0 0 0 -0.5621 2.2465 1.8385 O 0 0 0 0 0 0 -0.5885 1.1523 2.6219 C 0 0 0 0 0 0 -0.2423 0.0400 2.2118 O 0 0 0 0 0 0 -1.1608 1.4106 3.9533 C 0 0 0 0 0 0 -1.9511 0.4364 4.6649 C 0 0 0 0 0 0 -2.4185 0.9100 5.8622 C 0 0 0 0 0 0 -1.8883 2.5298 6.1666 S 0 0 0 0 0 0 -0.9991 2.6004 4.6541 C 0 0 0 0 0 0 -0.2457 3.6775 4.2834 N 0 0 0 0 0 0 -0.1029 4.8886 4.8472 C 0 0 0 0 0 0 -0.7456 5.2720 5.8285 O 0 0 0 0 0 0 0.8603 5.8676 4.1258 C 0 0 1 0 0 0 0.5503 5.8695 3.0798 H 0 0 0 0 0 0 0.7327 7.3224 4.6417 C 0 0 0 0 0 0 1.4682 7.5780 5.9562 C 0 0 0 0 0 0 2.4209 6.7357 6.4283 C 0 0 0 0 0 0 2.8825 5.5076 5.6498 C 0 0 0 0 0 0 2.3625 5.4765 4.1962 C 0 0 1 0 0 0 2.9179 6.2286 3.6365 H 0 0 0 0 0 0 2.7091 4.1543 3.4886 C 0 0 0 0 0 0 1.8988 3.7312 2.6334 O 0 0 0 0 0 0 3.1419 6.9080 7.7551 C 0 0 0 0 0 0 1.0177 8.8483 6.6592 C 0 0 0 0 0 0 -3.2906 0.1711 6.8204 C 0 0 0 0 0 0 -3.9789 -1.0256 6.1451 C 0 0 0 0 0 0 -2.9822 -1.8188 5.2803 C 0 0 0 0 0 0 -2.3164 -0.9516 4.1894 C 0 0 0 0 0 0 0.3042 2.8368 -2.1299 H 0 0 0 0 0 0 0.8184 1.1674 -1.8983 H 0 0 0 0 0 0 -0.7115 1.5140 -2.7039 H 0 0 0 0 0 0 -1.1302 0.7861 -0.3567 H 0 0 0 0 0 0 -1.6419 2.4432 -0.5819 H 0 0 0 0 0 0 1.0351 1.6113 0.6769 H 0 0 0 0 0 0 0.5029 3.2539 0.4264 H 0 0 0 0 0 0 0.4124 3.5422 3.5010 H 0 0 0 0 0 0 1.1256 8.0115 3.8946 H 0 0 0 0 0 0 -0.3205 7.5790 4.7647 H 0 0 0 0 0 0 3.9728 5.4793 5.6377 H 0 0 0 0 0 0 2.5583 4.6122 6.1823 H 0 0 0 0 0 0 2.6271 7.5727 8.4449 H 0 0 0 0 0 0 3.2222 5.9416 8.2532 H 0 0 0 0 0 0 4.1502 7.2852 7.5861 H 0 0 0 0 0 0 0.9073 9.6529 5.9325 H 0 0 0 0 0 0 0.0497 8.6829 7.1325 H 0 0 0 0 0 0 1.7194 9.1984 7.4126 H 0 0 0 0 0 0 -2.6781 -0.1789 7.6519 H 0 0 0 0 0 0 -4.0361 0.8433 7.2464 H 0 0 0 0 0 0 -4.7832 -0.6606 5.5050 H 0 0 0 0 0 0 -4.4429 -1.6670 6.8946 H 0 0 0 0 0 0 -3.4618 -2.6869 4.8279 H 0 0 0 0 0 0 -2.2020 -2.2083 5.9357 H 0 0 0 0 0 0 -2.9922 -0.8680 3.3380 H 0 0 0 0 0 0 -1.4360 -1.4813 3.8255 H 0 0 0 0 0 0 3.7749 3.5861 3.8001 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC02801773 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > -16.4021 > 6.00756e-05 > 1 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > ZINC02801773-245 $$$$ ZINC02801774 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.2858 -1.0149 7.9319 C 0 0 0 0 0 0 -0.6022 -0.6619 6.4742 C 0 0 0 0 0 0 -1.7795 0.3122 6.3493 C 0 0 0 0 0 0 -2.0055 0.5876 4.9805 O 0 0 0 0 0 0 -3.0247 1.3957 4.6293 C 0 0 0 0 0 0 -3.7081 1.9923 5.4661 O 0 0 0 0 0 0 -3.2062 1.4845 3.1771 C 0 0 0 0 0 0 -2.1345 1.7080 2.2384 C 0 0 0 0 0 0 -2.5872 1.8266 0.9492 C 0 0 0 0 0 0 -4.3117 1.6668 0.8465 S 0 0 0 0 0 0 -4.4463 1.3930 2.5619 C 0 0 0 0 0 0 -5.6814 1.1572 3.0713 N 0 0 0 0 0 0 -6.0627 0.1022 3.8049 C 0 0 0 0 0 0 -5.2654 -0.7352 4.2416 O 0 0 0 0 0 0 -7.5629 0.0262 4.1766 C 0 0 2 0 0 0 -7.8612 1.0395 4.4508 H 0 0 0 0 0 0 -7.7777 -0.8712 5.4203 C 0 0 0 0 0 0 -9.2368 -1.1476 5.7537 C 0 0 0 0 0 0 -10.2378 -0.8991 4.8774 C 0 0 0 0 0 0 -9.9776 -0.3757 3.4722 C 0 0 0 0 0 0 -8.5007 -0.4367 3.0274 C 0 0 1 0 0 0 -8.2475 -1.4673 2.7762 H 0 0 0 0 0 0 -8.3724 0.3882 1.7360 C 0 0 0 0 0 0 -8.0166 1.5849 1.8451 O 0 0 0 0 0 0 -11.7142 -1.1074 5.1741 C 0 0 0 0 0 0 -9.4348 -1.7248 7.1465 C 0 0 0 0 0 0 -1.7495 2.0957 -0.2550 C 0 0 0 0 0 0 -0.3781 2.6708 0.1327 C 0 0 0 0 0 0 0.2369 1.8876 1.3070 C 0 0 0 0 0 0 -0.6672 1.8820 2.5593 C 0 0 0 0 0 0 -0.0228 -0.1251 8.5045 H 0 0 0 0 0 0 -1.1434 -1.4839 8.4156 H 0 0 0 0 0 0 0.5513 -1.7106 7.9911 H 0 0 0 0 0 0 -0.8309 -1.5737 5.9208 H 0 0 0 0 0 0 0.2803 -0.2274 6.0038 H 0 0 0 0 0 0 -1.5658 1.2396 6.8825 H 0 0 0 0 0 0 -2.6790 -0.1223 6.7887 H 0 0 0 0 0 0 -6.4874 1.5759 2.5788 H 0 0 0 0 0 0 -7.2954 -1.8393 5.2781 H 0 0 0 0 0 0 -7.2950 -0.4042 6.2795 H 0 0 0 0 0 0 -10.3380 0.6536 3.4263 H 0 0 0 0 0 0 -10.5774 -0.9430 2.7591 H 0 0 0 0 0 0 -12.0691 -2.0108 4.6783 H 0 0 0 0 0 0 -11.9392 -1.1779 6.2356 H 0 0 0 0 0 0 -12.2872 -0.2644 4.7874 H 0 0 0 0 0 0 -10.4002 -2.2066 7.2829 H 0 0 0 0 0 0 -8.6765 -2.4837 7.3401 H 0 0 0 0 0 0 -9.3260 -0.9396 7.8944 H 0 0 0 0 0 0 -2.2680 2.7788 -0.9287 H 0 0 0 0 0 0 -1.6164 1.1628 -0.8037 H 0 0 0 0 0 0 -0.5002 3.7125 0.4323 H 0 0 0 0 0 0 0.2884 2.6703 -0.7300 H 0 0 0 0 0 0 0.3859 0.8567 0.9829 H 0 0 0 0 0 0 1.2244 2.2746 1.5586 H 0 0 0 0 0 0 -0.3148 1.0960 3.2259 H 0 0 0 0 0 0 -0.5331 2.8203 3.0981 H 0 0 0 0 0 0 -8.6598 -0.1848 0.6664 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC02801774 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > -8.41638 > 6.7138e-05 > 1 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > ZINC02801774-246 $$$$ ZINC02801775 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.1366 -5.5410 -5.0146 C 0 0 0 0 0 0 1.7992 -4.4360 -4.0078 C 0 0 0 0 0 0 1.3242 -5.0043 -2.6598 C 0 0 0 0 0 0 0.9545 -3.9682 -1.7629 O 0 0 0 0 0 0 1.8741 -3.3529 -1.0027 C 0 0 0 0 0 0 3.0907 -3.4938 -1.1657 O 0 0 0 0 0 0 1.2768 -2.4148 -0.0485 C 0 0 0 0 0 0 1.7937 -1.0889 0.1611 C 0 0 0 0 0 0 1.0688 -0.3789 1.0811 C 0 0 0 0 0 0 -0.2431 -1.3121 1.7256 S 0 0 0 0 0 0 0.1771 -2.7056 0.7443 C 0 0 0 0 0 0 -0.4715 -3.8979 0.8670 N 0 0 0 0 0 0 -1.7364 -4.1413 1.2397 C 0 0 0 0 0 0 -2.5915 -3.2555 1.3345 O 0 0 0 0 0 0 -2.0904 -5.6056 1.6102 C 0 0 1 0 0 0 -1.2969 -5.9448 2.2780 H 0 0 0 0 0 0 -3.4176 -5.6511 2.4106 C 0 0 0 0 0 0 -3.9497 -7.0487 2.6887 C 0 0 0 0 0 0 -3.4867 -8.1397 2.0376 C 0 0 0 0 0 0 -2.4356 -8.0462 0.9424 C 0 0 0 0 0 0 -2.1553 -6.6159 0.4293 C 0 0 2 0 0 0 -2.9658 -6.3108 -0.2334 H 0 0 0 0 0 0 -0.8791 -6.6929 -0.4236 C 0 0 0 0 0 0 0.2043 -6.3458 0.1018 O 0 0 0 0 0 0 -3.9453 -9.5639 2.3072 C 0 0 0 0 0 0 -5.0390 -7.0761 3.7495 C 0 0 0 0 0 0 1.3351 1.0245 1.5124 C 0 0 0 0 0 0 2.7454 1.4852 1.1057 C 0 0 0 0 0 0 3.0859 1.0476 -0.3320 C 0 0 0 0 0 0 2.9985 -0.4826 -0.5165 C 0 0 0 0 0 0 2.4598 -5.1205 -5.9664 H 0 0 0 0 0 0 2.9358 -6.1800 -4.6380 H 0 0 0 0 0 0 1.2674 -6.1729 -5.2021 H 0 0 0 0 0 0 1.0185 -3.7959 -4.4194 H 0 0 0 0 0 0 2.6751 -3.8052 -3.8567 H 0 0 0 0 0 0 2.0795 -5.6506 -2.2096 H 0 0 0 0 0 0 0.4478 -5.6264 -2.8307 H 0 0 0 0 0 0 0.0222 -4.7616 0.5856 H 0 0 0 0 0 0 -3.2779 -5.1272 3.3569 H 0 0 0 0 0 0 -4.2029 -5.1186 1.8720 H 0 0 0 0 0 0 -1.5161 -8.4911 1.3272 H 0 0 0 0 0 0 -2.7431 -8.6633 0.0969 H 0 0 0 0 0 0 -4.4451 -9.6864 3.2651 H 0 0 0 0 0 0 -4.6171 -9.8943 1.5151 H 0 0 0 0 0 0 -3.0827 -10.2305 2.3161 H 0 0 0 0 0 0 -4.5989 -6.9570 4.7393 H 0 0 0 0 0 0 -5.7313 -6.2500 3.5858 H 0 0 0 0 0 0 -5.6327 -7.9872 3.7381 H 0 0 0 0 0 0 0.5913 1.6765 1.0533 H 0 0 0 0 0 0 1.2046 1.1182 2.5910 H 0 0 0 0 0 0 2.8375 2.5656 1.2185 H 0 0 0 0 0 0 3.4737 1.0387 1.7841 H 0 0 0 0 0 0 4.0744 1.4033 -0.6231 H 0 0 0 0 0 0 2.3762 1.5222 -1.0109 H 0 0 0 0 0 0 3.8997 -0.9418 -0.1084 H 0 0 0 0 0 0 3.0009 -0.7156 -1.5819 H 0 0 0 0 0 0 -1.0000 -7.1406 -1.5815 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC02801775 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > -16.9563 > 0.000102735 > 1 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > ZINC02801775-247 $$$$ ZINC02801776 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -3.5530 9.7159 3.3911 C 0 0 0 0 0 0 -2.8148 8.6149 4.1600 C 0 0 0 0 0 0 -2.6845 7.3215 3.3377 C 0 0 0 0 0 0 -1.9372 6.3353 4.0333 O 0 0 0 0 0 0 -2.5249 5.5332 4.9387 C 0 0 0 0 0 0 -3.6688 5.7217 5.3646 O 0 0 0 0 0 0 -1.6167 4.4966 5.4399 C 0 0 0 0 0 0 -1.4839 4.1805 6.8379 C 0 0 0 0 0 0 -0.5370 3.2181 7.0718 C 0 0 0 0 0 0 0.1958 2.6623 5.6018 S 0 0 0 0 0 0 -0.7945 3.7325 4.6261 C 0 0 0 0 0 0 -0.7653 3.7086 3.2644 N 0 0 0 0 0 0 0.2399 3.3869 2.4381 C 0 0 0 0 0 0 1.3933 3.1780 2.8259 O 0 0 0 0 0 0 -0.1202 3.2365 0.9357 C 0 0 2 0 0 0 -0.9492 2.5282 0.9026 H 0 0 0 0 0 0 1.0412 2.6303 0.1103 C 0 0 0 0 0 0 2.1440 3.6346 -0.2257 C 0 0 0 0 0 0 1.9272 4.9752 -0.2080 C 0 0 0 0 0 0 0.5793 5.5766 0.1829 C 0 0 0 0 0 0 -0.5623 4.5393 0.2151 C 0 0 2 0 0 0 -0.7826 4.2721 -0.8183 H 0 0 0 0 0 0 -1.8802 5.1549 0.7180 C 0 0 0 0 0 0 -2.5848 4.4837 1.5058 O 0 0 0 0 0 0 2.9775 6.0306 -0.5194 C 0 0 0 0 0 0 3.4589 2.9698 -0.6059 C 0 0 0 0 0 0 -0.1355 2.6903 8.4080 C 0 0 0 0 0 0 -0.5870 3.6257 9.5418 C 0 0 0 0 0 0 -2.0357 4.1028 9.3259 C 0 0 0 0 0 0 -2.2254 4.8351 7.9796 C 0 0 0 0 0 0 -3.0325 9.9573 2.4634 H 0 0 0 0 0 0 -4.5629 9.3975 3.1303 H 0 0 0 0 0 0 -3.6282 10.6272 3.9835 H 0 0 0 0 0 0 -3.3418 8.4107 5.0920 H 0 0 0 0 0 0 -1.8198 8.9667 4.4327 H 0 0 0 0 0 0 -2.1535 7.5471 2.4145 H 0 0 0 0 0 0 -3.6610 6.9299 3.0475 H 0 0 0 0 0 0 -1.6070 4.0201 2.7496 H 0 0 0 0 0 0 1.4689 1.7858 0.6522 H 0 0 0 0 0 0 0.6571 2.2229 -0.8245 H 0 0 0 0 0 0 0.6780 6.0567 1.1575 H 0 0 0 0 0 0 0.3162 6.3656 -0.5228 H 0 0 0 0 0 0 2.5460 6.8050 -1.1536 H 0 0 0 0 0 0 3.3085 6.5016 0.4061 H 0 0 0 0 0 0 3.8486 5.6504 -1.0451 H 0 0 0 0 0 0 4.3021 3.6518 -0.6651 H 0 0 0 0 0 0 3.7197 2.2229 0.1442 H 0 0 0 0 0 0 3.3557 2.4643 -1.5657 H 0 0 0 0 0 0 0.9447 2.5464 8.4466 H 0 0 0 0 0 0 -0.5844 1.7060 8.5442 H 0 0 0 0 0 0 0.0666 4.4988 9.5644 H 0 0 0 0 0 0 -0.4781 3.1302 10.5067 H 0 0 0 0 0 0 -2.3631 4.7398 10.1477 H 0 0 0 0 0 0 -2.6866 3.2276 9.3391 H 0 0 0 0 0 0 -1.8793 5.8640 8.0817 H 0 0 0 0 0 0 -3.2925 4.8964 7.7652 H 0 0 0 0 0 0 -2.1727 6.2969 0.3079 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC02801776 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > -17.6558 > 5.19676e-05 > 1 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > ZINC02801776-248 $$$$ ZINC02805920 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -4.2735 -12.7024 1.9348 C 0 0 0 0 0 0 -3.7928 -11.2640 1.7077 C 0 0 0 0 0 0 -4.9520 -10.2590 1.6327 C 0 0 0 0 0 0 -4.4746 -8.8199 1.4055 C 0 0 0 0 0 0 -5.6137 -7.9743 1.3517 O 0 0 0 0 0 0 -5.4162 -6.6283 1.1298 C 0 0 0 0 0 0 -6.5666 -5.8193 1.0487 C 0 0 0 0 0 0 -6.4601 -4.4329 0.8231 C 0 0 0 0 0 0 -5.1954 -3.8287 0.6641 C 0 0 0 0 0 0 -4.0365 -4.6329 0.7618 C 0 0 0 0 0 0 -4.1443 -6.0197 0.9874 C 0 0 0 0 0 0 -5.0966 -2.3450 0.4416 C 0 0 0 0 0 0 -5.9293 -1.5786 0.9267 O 0 0 0 0 0 0 -4.0853 -1.9554 -0.3388 N 0 0 0 0 0 0 -3.7833 -0.6016 -0.5384 N 0 0 0 0 0 0 -2.5056 -0.2191 -0.5360 C 0 0 0 0 0 0 -1.6076 -0.9530 -0.1090 O 0 0 0 0 0 0 -2.2092 1.2019 -1.0665 C 0 0 1 0 0 0 -3.0261 1.8306 -0.7082 H 0 0 0 0 0 0 -0.9005 1.7962 -0.4942 C 0 0 0 0 0 0 0.3655 1.3407 -1.2150 C 0 0 0 0 0 0 0.3327 0.7348 -2.4271 C 0 0 0 0 0 0 -0.9649 0.5169 -3.1967 C 0 0 0 0 0 0 -2.1711 1.2905 -2.6163 C 0 0 1 0 0 0 -2.0497 2.3406 -2.8803 H 0 0 0 0 0 0 -3.4925 0.8643 -3.2894 C 0 0 0 0 0 0 -4.5420 0.9693 -2.6136 O 0 0 0 0 0 0 1.5567 0.2110 -3.1608 C 0 0 0 0 0 0 1.6369 1.6334 -0.4345 C 0 0 0 0 0 0 -3.4300 -13.3916 1.9832 H 0 0 0 0 0 0 -4.8281 -12.7904 2.8695 H 0 0 0 0 0 0 -4.9258 -13.0328 1.1257 H 0 0 0 0 0 0 -3.2114 -11.2199 0.7857 H 0 0 0 0 0 0 -3.1143 -10.9794 2.5130 H 0 0 0 0 0 0 -5.5347 -10.2994 2.5538 H 0 0 0 0 0 0 -5.6309 -10.5397 0.8264 H 0 0 0 0 0 0 -3.9144 -8.7589 0.4709 H 0 0 0 0 0 0 -3.8170 -8.5150 2.2212 H 0 0 0 0 0 0 -7.5424 -6.2675 1.1616 H 0 0 0 0 0 0 -7.3531 -3.8257 0.7676 H 0 0 0 0 0 0 -3.0544 -4.1899 0.6741 H 0 0 0 0 0 0 -3.2321 -6.5919 1.0514 H 0 0 0 0 0 0 -3.3667 -2.5454 -0.7273 H 0 0 0 0 0 0 -4.4600 -0.1027 -1.1304 H 0 0 0 0 0 0 -0.9436 2.8840 -0.5437 H 0 0 0 0 0 0 -0.8170 1.5418 0.5634 H 0 0 0 0 0 0 -1.1793 -0.5526 -3.2164 H 0 0 0 0 0 0 -0.8204 0.8181 -4.2351 H 0 0 0 0 0 0 1.8240 0.8884 -3.9715 H 0 0 0 0 0 0 2.4222 0.0724 -2.5172 H 0 0 0 0 0 0 1.3312 -0.7628 -3.5960 H 0 0 0 0 0 0 1.7448 0.9153 0.3783 H 0 0 0 0 0 0 2.5359 1.6064 -1.0460 H 0 0 0 0 0 0 1.5821 2.6317 -0.0004 H 0 0 0 0 0 0 -3.4370 0.4127 -4.4513 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02805920 > 18_S_16_24_20_19 > 24_R_26_18_23_25 > -40.8948 > 5.79356e-05 > 1 > 18_S_16_24_20_19 > 24_R_26_18_23_25 > 18_S_16_24_20_19 > 24_R_26_18_23_25 > ZINC02805920-249 $$$$ ZINC02805921 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 0.5325 18.2582 2.7408 C 0 0 0 0 0 0 0.6971 16.7479 2.5328 C 0 0 0 0 0 0 -0.1567 16.2149 1.3725 C 0 0 0 0 0 0 0.0062 14.7050 1.1624 C 0 0 0 0 0 0 -0.8183 14.3132 0.0749 O 0 0 0 0 0 0 -0.8208 12.9852 -0.2944 C 0 0 0 0 0 0 -1.6312 12.6289 -1.3903 C 0 0 0 0 0 0 -1.6953 11.2947 -1.8378 C 0 0 0 0 0 0 -0.9560 10.2855 -1.1857 C 0 0 0 0 0 0 -0.1283 10.6398 -0.0960 C 0 0 0 0 0 0 -0.0636 11.9749 0.3495 C 0 0 0 0 0 0 -1.0208 8.8681 -1.6814 C 0 0 0 0 0 0 -1.1917 8.6237 -2.8763 O 0 0 0 0 0 0 -0.9606 7.9336 -0.7297 N 0 0 0 0 0 0 -0.9143 6.5676 -1.0353 N 0 0 0 0 0 0 -1.2801 5.6988 -0.0912 C 0 0 0 0 0 0 -1.9595 6.0384 0.8829 O 0 0 0 0 0 0 -0.8219 4.2378 -0.2803 C 0 0 2 0 0 0 -0.8433 4.0394 -1.3535 H 0 0 0 0 0 0 -1.7954 3.2452 0.3960 C 0 0 0 0 0 0 -1.2996 1.8046 0.4057 C 0 0 0 0 0 0 -0.0129 1.4797 0.1328 C 0 0 0 0 0 0 1.0526 2.5327 -0.1441 C 0 0 0 0 0 0 0.6235 3.9692 0.2143 C 0 0 1 0 0 0 0.6400 4.0827 1.2991 H 0 0 0 0 0 0 1.6603 4.9485 -0.3600 C 0 0 0 0 0 0 1.4746 5.3620 -1.5281 O 0 0 0 0 0 0 0.5222 0.0580 0.0743 C 0 0 0 0 0 0 -2.3870 0.7986 0.7485 C 0 0 0 0 0 0 0.8284 18.8138 1.8503 H 0 0 0 0 0 0 -0.5028 18.5150 2.9675 H 0 0 0 0 0 0 1.1497 18.6064 3.5694 H 0 0 0 0 0 0 0.4296 16.2261 3.4527 H 0 0 0 0 0 0 1.7480 16.5223 2.3461 H 0 0 0 0 0 0 0.1105 16.7329 0.4506 H 0 0 0 0 0 0 -1.2085 16.4369 1.5570 H 0 0 0 0 0 0 -0.2858 14.1715 2.0686 H 0 0 0 0 0 0 1.0504 14.4717 0.9475 H 0 0 0 0 0 0 -2.2067 13.3895 -1.8964 H 0 0 0 0 0 0 -2.3150 11.0394 -2.6860 H 0 0 0 0 0 0 0.4752 9.8903 0.3975 H 0 0 0 0 0 0 0.5825 12.1951 1.1850 H 0 0 0 0 0 0 -0.8960 8.0827 0.2657 H 0 0 0 0 0 0 -0.1065 6.3239 -1.6220 H 0 0 0 0 0 0 -1.9758 3.5335 1.4326 H 0 0 0 0 0 0 -2.7583 3.2904 -0.1139 H 0 0 0 0 0 0 1.9560 2.2902 0.4170 H 0 0 0 0 0 0 1.3205 2.4755 -1.2007 H 0 0 0 0 0 0 1.1876 -0.0472 -0.7829 H 0 0 0 0 0 0 1.0963 -0.1609 0.9745 H 0 0 0 0 0 0 -0.2544 -0.6948 -0.0385 H 0 0 0 0 0 0 -1.9993 -0.1684 1.0608 H 0 0 0 0 0 0 -2.9888 1.1757 1.5756 H 0 0 0 0 0 0 -3.0440 0.6523 -0.1087 H 0 0 0 0 0 0 2.5964 5.2908 0.3886 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02805921 > 18_R_16_24_20_19 > 24_R_26_18_23_25 > -40.8974 > 7.06508e-05 > 1 > 18_R_16_24_20_19 > 24_R_26_18_23_25 > 18_R_16_24_20_19 > 24_R_26_18_23_25 > ZINC02805921-250 $$$$ ZINC02805922 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 2.7426 -6.4434 1.0692 C 0 0 0 0 0 0 3.0484 -4.9482 0.9190 C 0 0 0 0 0 0 1.7894 -4.1127 0.6426 C 0 0 0 0 0 0 2.0925 -2.6174 0.4920 C 0 0 0 0 0 0 0.8720 -1.9368 0.2405 O 0 0 0 0 0 0 0.9133 -0.5704 0.0642 C 0 0 0 0 0 0 -0.3093 0.0756 -0.2055 C 0 0 0 0 0 0 -0.3620 1.4698 -0.4001 C 0 0 0 0 0 0 0.8112 2.2486 -0.3152 C 0 0 0 0 0 0 2.0432 1.6039 -0.0614 C 0 0 0 0 0 0 2.0951 0.2090 0.1311 C 0 0 0 0 0 0 0.7447 3.7333 -0.5395 C 0 0 0 0 0 0 -0.0844 4.2197 -1.3093 O 0 0 0 0 0 0 1.5823 4.4556 0.2086 N 0 0 0 0 0 0 1.7059 5.8419 0.0531 N 0 0 0 0 0 0 2.2069 6.5471 1.0688 C 0 0 0 0 0 0 2.2451 6.1004 2.2197 O 0 0 0 0 0 0 2.7290 7.9607 0.7386 C 0 0 1 0 0 0 2.0779 8.3619 -0.0402 H 0 0 0 0 0 0 2.6266 8.9024 1.9600 C 0 0 0 0 0 0 3.2833 10.2616 1.7483 C 0 0 0 0 0 0 4.1902 10.4799 0.7643 C 0 0 0 0 0 0 4.5771 9.3997 -0.2391 C 0 0 0 0 0 0 4.1779 7.9739 0.1879 C 0 0 2 0 0 0 4.8482 7.6430 0.9823 H 0 0 0 0 0 0 4.3888 7.0277 -1.0057 C 0 0 0 0 0 0 3.4247 6.8668 -1.7897 O 0 0 0 0 0 0 4.8840 11.8087 0.5041 C 0 0 0 0 0 0 2.8569 11.2975 2.7783 C 0 0 0 0 0 0 2.0560 -6.6247 1.8967 H 0 0 0 0 0 0 2.2894 -6.8464 0.1629 H 0 0 0 0 0 0 3.6540 -7.0092 1.2641 H 0 0 0 0 0 0 3.7654 -4.8066 0.1091 H 0 0 0 0 0 0 3.5344 -4.5868 1.8263 H 0 0 0 0 0 0 1.0712 -4.2504 1.4516 H 0 0 0 0 0 0 1.3027 -4.4700 -0.2657 H 0 0 0 0 0 0 2.7883 -2.4621 -0.3343 H 0 0 0 0 0 0 2.5540 -2.2394 1.4057 H 0 0 0 0 0 0 -1.2165 -0.5065 -0.2685 H 0 0 0 0 0 0 -1.3069 1.9490 -0.6152 H 0 0 0 0 0 0 2.9612 2.1745 -0.0271 H 0 0 0 0 0 0 3.0590 -0.2363 0.3221 H 0 0 0 0 0 0 2.2252 4.1123 0.9057 H 0 0 0 0 0 0 1.9883 6.1072 -0.8989 H 0 0 0 0 0 0 1.5734 9.0396 2.2060 H 0 0 0 0 0 0 3.0949 8.4484 2.8345 H 0 0 0 0 0 0 4.1180 9.6468 -1.1979 H 0 0 0 0 0 0 5.6556 9.4173 -0.4009 H 0 0 0 0 0 0 4.8318 12.5060 1.3357 H 0 0 0 0 0 0 5.9432 11.6400 0.3092 H 0 0 0 0 0 0 4.4533 12.2842 -0.3770 H 0 0 0 0 0 0 1.7755 11.2663 2.9114 H 0 0 0 0 0 0 3.3206 11.0761 3.7394 H 0 0 0 0 0 0 3.1023 12.3197 2.5031 H 0 0 0 0 0 0 5.4950 6.4597 -1.0931 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02805922 > 18_S_16_24_20_19 > 24_S_26_18_23_25 > -40.6291 > 5.11142e-05 > 1 > 18_S_16_24_20_19 > 24_S_26_18_23_25 > 18_S_16_24_20_19 > 24_S_26_18_23_25 > ZINC02805922-251 $$$$ ZINC02805923 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -1.0545 1.8274 -3.7499 C 0 0 0 0 0 0 -0.2083 1.3103 -2.5802 C 0 0 0 0 0 0 -0.6420 1.9021 -1.2307 C 0 0 0 0 0 0 0.2022 1.3868 -0.0593 C 0 0 0 0 0 0 -0.2749 1.9892 1.1344 O 0 0 0 0 0 0 0.3312 1.6474 2.3242 C 0 0 0 0 0 0 1.4290 0.7581 2.4356 C 0 0 0 0 0 0 1.9866 0.4650 3.6961 C 0 0 0 0 0 0 1.4534 1.0452 4.8701 C 0 0 0 0 0 0 0.3716 1.9434 4.7562 C 0 0 0 0 0 0 -0.1848 2.2357 3.4956 C 0 0 0 0 0 0 2.0483 0.7565 6.2205 C 0 0 0 0 0 0 2.0503 1.6138 7.1042 O 0 0 0 0 0 0 2.5162 -0.4842 6.3797 N 0 0 0 0 0 0 3.2126 -0.8704 7.5328 N 0 0 0 0 0 0 4.2953 -1.6388 7.4049 C 0 0 0 0 0 0 4.8520 -1.8018 6.3136 O 0 0 0 0 0 0 4.8364 -2.2902 8.6976 C 0 0 2 0 0 0 4.7206 -1.5395 9.4811 H 0 0 0 0 0 0 6.3445 -2.6255 8.6159 C 0 0 0 0 0 0 6.6594 -3.9400 7.9069 C 0 0 0 0 0 0 5.7107 -4.8753 7.6565 C 0 0 0 0 0 0 4.2668 -4.7184 8.1188 C 0 0 0 0 0 0 4.0564 -3.5632 9.1247 C 0 0 2 0 0 0 4.4562 -3.8838 10.0861 H 0 0 0 0 0 0 2.5574 -3.3074 9.3857 C 0 0 0 0 0 0 2.2204 -2.1453 9.7099 O 0 0 0 0 0 0 5.9589 -6.1729 6.9046 C 0 0 0 0 0 0 8.1232 -4.0753 7.5191 C 0 0 0 0 0 0 -0.7240 1.3904 -4.6926 H 0 0 0 0 0 0 -2.1069 1.5740 -3.6178 H 0 0 0 0 0 0 -0.9799 2.9114 -3.8424 H 0 0 0 0 0 0 0.8410 1.5468 -2.7624 H 0 0 0 0 0 0 -0.2759 0.2223 -2.5402 H 0 0 0 0 0 0 -1.6902 1.6650 -1.0448 H 0 0 0 0 0 0 -0.5741 2.9900 -1.2668 H 0 0 0 0 0 0 0.1199 0.3006 0.0068 H 0 0 0 0 0 0 1.2509 1.6433 -0.2178 H 0 0 0 0 0 0 1.8682 0.2889 1.5692 H 0 0 0 0 0 0 2.8348 -0.2028 3.7528 H 0 0 0 0 0 0 -0.0339 2.4068 5.6450 H 0 0 0 0 0 0 -1.0171 2.9202 3.4261 H 0 0 0 0 0 0 2.5620 -1.2023 5.6742 H 0 0 0 0 0 0 2.6221 -0.9632 8.3694 H 0 0 0 0 0 0 6.8708 -1.8150 8.1096 H 0 0 0 0 0 0 6.7599 -2.6773 9.6220 H 0 0 0 0 0 0 3.9346 -5.6501 8.5786 H 0 0 0 0 0 0 3.6370 -4.5703 7.2403 H 0 0 0 0 0 0 5.1362 -6.3560 6.2132 H 0 0 0 0 0 0 6.8696 -6.1630 6.3105 H 0 0 0 0 0 0 6.0026 -7.0071 7.6044 H 0 0 0 0 0 0 8.3316 -3.4602 6.6437 H 0 0 0 0 0 0 8.7553 -3.7278 8.3362 H 0 0 0 0 0 0 8.4215 -5.0991 7.3056 H 0 0 0 0 0 0 1.7664 -4.2598 9.2299 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02805923 > 18_R_16_24_20_19 > 24_S_26_18_23_25 > -40.8948 > 5.42921e-05 > 1 > 18_R_16_24_20_19 > 24_S_26_18_23_25 > 18_R_16_24_20_19 > 24_S_26_18_23_25 > ZINC02805923-252 $$$$ ZINC02805968 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 1.7232 1.5203 -0.5221 C 0 0 0 0 0 0 0.4139 1.2702 -1.2534 C 0 0 0 0 0 0 0.3171 0.6907 -2.4751 C 0 0 0 0 0 0 -1.0162 0.5161 -3.1930 C 0 0 0 0 0 0 -2.1796 1.3015 -2.5451 C 0 0 2 0 0 0 -2.0457 2.3545 -2.7910 H 0 0 0 0 0 0 -2.1542 1.1788 -0.9975 C 0 0 2 0 0 0 -2.9428 1.8144 -0.5911 H 0 0 0 0 0 0 -0.8106 1.7360 -0.4703 C 0 0 0 0 0 0 -2.4546 -0.2477 -0.4841 C 0 0 0 0 0 0 -1.5536 -1.0043 -0.1058 O 0 0 0 0 0 0 -3.7375 -0.6094 -0.4404 N 0 0 0 0 0 0 -4.0551 -1.9587 -0.2346 N 0 0 0 0 0 0 -5.1115 -2.3327 0.4918 C 0 0 0 0 0 0 -5.9523 -1.5520 0.9388 O 0 0 0 0 0 0 -5.2515 -3.8151 0.6978 C 0 0 0 0 0 0 -4.1177 -4.6444 0.8495 C 0 0 0 0 0 0 -4.2663 -6.0301 1.0564 C 0 0 0 0 0 0 -5.5520 -6.6210 1.1264 C 0 0 0 0 0 0 -6.6809 -5.7791 0.9904 C 0 0 0 0 0 0 -6.5337 -4.3939 0.7842 C 0 0 0 0 0 0 -5.7550 -8.1307 1.3473 C 0 0 0 0 0 0 -6.5331 -8.7247 0.1565 C 0 0 0 0 0 0 -4.4247 -8.9048 1.4717 C 0 0 0 0 0 0 -6.5535 -8.3581 2.6460 C 0 0 0 0 0 0 -3.5370 0.9205 -3.1712 C 0 0 0 0 0 0 -4.5540 1.0253 -2.4476 O 0 0 0 0 0 0 1.4975 0.1575 -3.2707 C 0 0 0 0 0 0 1.8498 0.7830 0.2706 H 0 0 0 0 0 0 2.5947 1.4879 -1.1718 H 0 0 0 0 0 0 1.7079 2.5100 -0.0659 H 0 0 0 0 0 0 -1.2546 -0.5481 -3.2259 H 0 0 0 0 0 0 -0.9094 0.8369 -4.2300 H 0 0 0 0 0 0 -0.8336 2.8252 -0.4970 H 0 0 0 0 0 0 -0.6875 1.4588 0.5777 H 0 0 0 0 0 0 -4.4350 -0.0907 -0.9894 H 0 0 0 0 0 0 -3.3306 -2.5591 -0.5957 H 0 0 0 0 0 0 -3.1232 -4.2220 0.8165 H 0 0 0 0 0 0 -3.3674 -6.6166 1.1613 H 0 0 0 0 0 0 -7.6782 -6.1884 1.0433 H 0 0 0 0 0 0 -7.4092 -3.7667 0.6860 H 0 0 0 0 0 0 -6.0004 -8.5577 -0.7806 H 0 0 0 0 0 0 -6.6747 -9.8000 0.2673 H 0 0 0 0 0 0 -7.5227 -8.2808 0.0497 H 0 0 0 0 0 0 -3.8331 -8.5544 2.3183 H 0 0 0 0 0 0 -4.5988 -9.9702 1.6246 H 0 0 0 0 0 0 -3.8178 -8.8078 0.5705 H 0 0 0 0 0 0 -7.5434 -7.9042 2.6039 H 0 0 0 0 0 0 -6.6962 -9.4201 2.8469 H 0 0 0 0 0 0 -6.0354 -7.9271 3.5036 H 0 0 0 0 0 0 1.7446 0.8460 -4.0785 H 0 0 0 0 0 0 2.3863 -0.0122 -2.6676 H 0 0 0 0 0 0 1.2331 -0.8022 -3.7152 H 0 0 0 0 0 0 -3.5410 0.5078 -4.3489 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02805968 > 5_R_26_7_4_6 > 7_S_10_5_9_8 > -47.9597 > 6.934e-05 > 1 > 5_R_26_7_4_6 > 7_S_10_5_9_8 > 5_R_26_7_4_6 > 7_S_10_5_9_8 > ZINC02805968-253 $$$$ ZINC02805969 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -2.4040 0.8080 0.7036 C 0 0 0 0 0 0 -1.2965 1.7948 0.3692 C 0 0 0 0 0 0 -0.0211 1.4453 0.0756 C 0 0 0 0 0 0 1.0658 2.4783 -0.1921 C 0 0 0 0 0 0 0.6758 3.9179 0.1981 C 0 0 2 0 0 0 0.7092 4.0114 1.2843 H 0 0 0 0 0 0 -0.7689 4.2311 -0.2720 C 0 0 1 0 0 0 -0.8076 4.0570 -1.3489 H 0 0 0 0 0 0 -1.7577 3.2465 0.3944 C 0 0 0 0 0 0 -1.1943 5.6972 -0.0461 C 0 0 0 0 0 0 -1.8666 6.0273 0.9363 O 0 0 0 0 0 0 -0.8172 6.5809 -0.9716 N 0 0 0 0 0 0 -0.8823 7.9446 -0.6571 N 0 0 0 0 0 0 -0.9820 8.8835 -1.6015 C 0 0 0 0 0 0 -1.1289 8.6406 -2.8001 O 0 0 0 0 0 0 -1.0044 10.2980 -1.0939 C 0 0 0 0 0 0 -0.2277 10.6875 0.0199 C 0 0 0 0 0 0 -0.2478 12.0201 0.4765 C 0 0 0 0 0 0 -1.0373 13.0000 -0.1744 C 0 0 0 0 0 0 -1.7977 12.6035 -1.2997 C 0 0 0 0 0 0 -1.7777 11.2719 -1.7576 C 0 0 0 0 0 0 -1.0841 14.4653 0.2942 C 0 0 0 0 0 0 -2.5334 14.8434 0.6586 C 0 0 0 0 0 0 -0.2044 14.7283 1.5358 C 0 0 0 0 0 0 -0.5840 15.3836 -0.8382 C 0 0 0 0 0 0 1.7311 4.8797 -0.3722 C 0 0 0 0 0 0 1.5344 5.3339 -1.5233 O 0 0 0 0 0 0 0.4795 0.0129 -0.0175 C 0 0 0 0 0 0 -2.0363 -0.1742 0.9916 H 0 0 0 0 0 0 -2.9875 1.1821 1.5451 H 0 0 0 0 0 0 -3.0736 0.6952 -0.1488 H 0 0 0 0 0 0 1.9691 2.2035 0.3544 H 0 0 0 0 0 0 1.3215 2.4351 -1.2523 H 0 0 0 0 0 0 -1.9197 3.5166 1.4389 H 0 0 0 0 0 0 -2.7249 3.3249 -0.1031 H 0 0 0 0 0 0 -0.0167 6.3460 -1.5716 H 0 0 0 0 0 0 -0.8499 8.0878 0.3407 H 0 0 0 0 0 0 0.4011 9.9678 0.5258 H 0 0 0 0 0 0 0.3642 12.2613 1.3312 H 0 0 0 0 0 0 -2.4046 13.3215 -1.8297 H 0 0 0 0 0 0 -2.3597 10.9905 -2.6242 H 0 0 0 0 0 0 -2.9208 14.1931 1.4439 H 0 0 0 0 0 0 -2.6002 15.8702 1.0188 H 0 0 0 0 0 0 -3.2069 14.7586 -0.1941 H 0 0 0 0 0 0 0.8459 14.5110 1.3375 H 0 0 0 0 0 0 -0.2594 15.7717 1.8474 H 0 0 0 0 0 0 -0.5202 14.1243 2.3873 H 0 0 0 0 0 0 -1.2060 15.3116 -1.7302 H 0 0 0 0 0 0 -0.5806 16.4301 -0.5328 H 0 0 0 0 0 0 0.4339 15.1228 -1.1312 H 0 0 0 0 0 0 1.1330 -0.0904 -0.8841 H 0 0 0 0 0 0 1.0579 -0.2376 0.8716 H 0 0 0 0 0 0 -0.3159 -0.7190 -0.1366 H 0 0 0 0 0 0 2.7001 5.1596 0.3605 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02805969 > 5_R_26_7_4_6 > 7_R_10_5_9_8 > -47.7513 > 0.000120684 > 1 > 5_R_26_7_4_6 > 7_R_10_5_9_8 > 5_R_26_7_4_6 > 7_R_10_5_9_8 > ZINC02805969-254 $$$$ ZINC02805970 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 2.2189 3.7890 0.4244 C 0 0 0 0 0 0 1.7294 2.3505 0.3693 C 0 0 0 0 0 0 2.5360 1.2635 0.4236 C 0 0 0 0 0 0 1.9888 -0.1580 0.4267 C 0 0 0 0 0 0 0.4696 -0.2470 0.6739 C 0 0 1 0 0 0 0.2713 -0.0573 1.7296 H 0 0 0 0 0 0 -0.2762 0.8267 -0.1608 C 0 0 2 0 0 0 -0.0059 0.6737 -1.2073 H 0 0 0 0 0 0 0.2153 2.2355 0.2456 C 0 0 0 0 0 0 -1.8137 0.7213 -0.0818 C 0 0 0 0 0 0 -2.4683 1.4342 0.6859 O 0 0 0 0 0 0 -2.3974 -0.1606 -0.8950 N 0 0 0 0 0 0 -3.7231 -0.5317 -0.6351 N 0 0 0 0 0 0 -4.5235 -1.0095 -1.5913 C 0 0 0 0 0 0 -4.2136 -1.0684 -2.7820 O 0 0 0 0 0 0 -5.9033 -1.3925 -1.1347 C 0 0 0 0 0 0 -6.1184 -1.9741 0.1345 C 0 0 0 0 0 0 -7.4155 -2.3409 0.5440 C 0 0 0 0 0 0 -8.5299 -2.1447 -0.3085 C 0 0 0 0 0 0 -8.3013 -1.5779 -1.5846 C 0 0 0 0 0 0 -7.0050 -1.2116 -1.9953 C 0 0 0 0 0 0 -9.9612 -2.5335 0.1030 C 0 0 0 0 0 0 -10.5101 -3.5873 -0.8788 C 0 0 0 0 0 0 -10.0369 -3.1313 1.5248 C 0 0 0 0 0 0 -10.8635 -1.2842 0.0715 C 0 0 0 0 0 0 0.0117 -1.6847 0.3782 C 0 0 0 0 0 0 -0.3490 -1.9448 -0.7933 O 0 0 0 0 0 0 4.0536 1.3200 0.4917 C 0 0 0 0 0 0 1.5707 4.3728 1.0782 H 0 0 0 0 0 0 3.2283 3.8881 0.8172 H 0 0 0 0 0 0 2.1849 4.2333 -0.5702 H 0 0 0 0 0 0 2.4998 -0.7411 1.1941 H 0 0 0 0 0 0 2.2390 -0.6202 -0.5299 H 0 0 0 0 0 0 -0.1412 2.9600 -0.4872 H 0 0 0 0 0 0 -0.2110 2.5260 1.2068 H 0 0 0 0 0 0 -1.8295 -0.9345 -1.2621 H 0 0 0 0 0 0 -3.9579 -0.3801 0.3340 H 0 0 0 0 0 0 -5.2858 -2.1557 0.8002 H 0 0 0 0 0 0 -7.5213 -2.7802 1.5233 H 0 0 0 0 0 0 -9.1219 -1.4210 -2.2678 H 0 0 0 0 0 0 -6.8499 -0.7872 -2.9775 H 0 0 0 0 0 0 -9.8766 -4.4752 -0.8926 H 0 0 0 0 0 0 -11.5160 -3.9050 -0.6036 H 0 0 0 0 0 0 -10.5609 -3.2101 -1.9000 H 0 0 0 0 0 0 -9.6833 -2.4250 2.2770 H 0 0 0 0 0 0 -11.0611 -3.3938 1.7909 H 0 0 0 0 0 0 -9.4430 -4.0422 1.6101 H 0 0 0 0 0 0 -10.9249 -0.8467 -0.9248 H 0 0 0 0 0 0 -11.8819 -1.5187 0.3818 H 0 0 0 0 0 0 -10.4845 -0.5119 0.7421 H 0 0 0 0 0 0 4.4777 0.5675 -0.1736 H 0 0 0 0 0 0 4.4675 2.2776 0.1848 H 0 0 0 0 0 0 4.3890 1.1003 1.5051 H 0 0 0 0 0 0 0.0093 -2.4880 1.3314 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02805970 > 5_S_26_7_4_6 > 7_S_10_5_9_8 > -47.7513 > 9.04334e-05 > 1 > 5_S_26_7_4_6 > 7_S_10_5_9_8 > 5_S_26_7_4_6 > 7_S_10_5_9_8 > ZINC02805970-255 $$$$ ZINC02805971 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 10.9799 2.4313 0.1488 C 0 0 0 0 0 0 10.1076 1.3734 -0.5080 C 0 0 0 0 0 0 9.7348 1.3886 -1.8113 C 0 0 0 0 0 0 8.9075 0.2717 -2.4373 C 0 0 0 0 0 0 8.7842 -0.9858 -1.5465 C 0 0 1 0 0 0 9.7394 -1.5091 -1.5781 H 0 0 0 0 0 0 8.5106 -0.6073 -0.0657 C 0 0 1 0 0 0 8.5140 -1.5232 0.5276 H 0 0 0 0 0 0 9.6749 0.2694 0.4532 C 0 0 0 0 0 0 7.1254 0.0390 0.1627 C 0 0 0 0 0 0 6.9938 1.2602 0.2997 O 0 0 0 0 0 0 6.0836 -0.7903 0.2359 N 0 0 0 0 0 0 4.7882 -0.2586 0.1821 N 0 0 0 0 0 0 3.7845 -0.7699 0.8994 C 0 0 0 0 0 0 3.8693 -1.8013 1.5668 O 0 0 0 0 0 0 2.4851 -0.0203 0.8033 C 0 0 0 0 0 0 1.2638 -0.7203 0.8731 C 0 0 0 0 0 0 0.0384 -0.0305 0.7983 C 0 0 0 0 0 0 0.0003 1.3772 0.6627 C 0 0 0 0 0 0 1.2313 2.0765 0.6112 C 0 0 0 0 0 0 2.4580 1.3874 0.6853 C 0 0 0 0 0 0 -1.3595 2.0938 0.5809 C 0 0 0 0 0 0 -2.1653 1.8169 1.8653 C 0 0 0 0 0 0 -1.2247 3.6249 0.4314 C 0 0 0 0 0 0 -2.1438 1.5713 -0.6389 C 0 0 0 0 0 0 7.7656 -1.9902 -2.1240 C 0 0 0 0 0 0 7.1704 -2.7365 -1.3130 O 0 0 0 0 0 0 10.0891 2.4919 -2.7949 C 0 0 0 0 0 0 10.3631 3.0923 0.7576 H 0 0 0 0 0 0 11.7115 1.9539 0.8005 H 0 0 0 0 0 0 11.5398 3.0334 -0.5631 H 0 0 0 0 0 0 9.3548 -0.0144 -3.3901 H 0 0 0 0 0 0 7.9169 0.6644 -2.6710 H 0 0 0 0 0 0 9.3951 0.7195 1.4068 H 0 0 0 0 0 0 10.5412 -0.3600 0.6556 H 0 0 0 0 0 0 6.1629 -1.7464 -0.1338 H 0 0 0 0 0 0 4.7703 0.5945 -0.3545 H 0 0 0 0 0 0 1.2719 -1.7964 0.9801 H 0 0 0 0 0 0 -0.8768 -0.6005 0.8472 H 0 0 0 0 0 0 1.2688 3.1502 0.5173 H 0 0 0 0 0 0 3.3797 1.9517 0.6589 H 0 0 0 0 0 0 -1.6225 2.1573 2.7480 H 0 0 0 0 0 0 -3.1274 2.3297 1.8522 H 0 0 0 0 0 0 -2.3701 0.7550 2.0004 H 0 0 0 0 0 0 -0.6837 3.8936 -0.4768 H 0 0 0 0 0 0 -2.2019 4.1051 0.3733 H 0 0 0 0 0 0 -0.7027 4.0675 1.2805 H 0 0 0 0 0 0 -2.3484 0.5031 -0.5691 H 0 0 0 0 0 0 -3.1048 2.0755 -0.7428 H 0 0 0 0 0 0 -1.5852 1.7343 -1.5615 H 0 0 0 0 0 0 9.2177 2.7284 -3.4060 H 0 0 0 0 0 0 10.3951 3.4189 -2.3158 H 0 0 0 0 0 0 10.8856 2.1579 -3.4594 H 0 0 0 0 0 0 7.5756 -1.9844 -3.3573 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02805971 > 5_S_26_7_4_6 > 7_R_10_5_9_8 > -47.96 > 7.84287e-05 > 1 > 5_S_26_7_4_6 > 7_R_10_5_9_8 > 5_S_26_7_4_6 > 7_R_10_5_9_8 > ZINC02805971-256 $$$$ ZINC02856871 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.1939 8.3863 -3.2715 C 0 0 0 0 0 0 -0.1966 7.6435 -2.3725 C 0 0 0 0 0 0 0.6320 6.7792 -3.1360 O 0 0 0 0 0 0 1.7995 7.2132 -3.6474 C 0 0 0 0 0 0 2.0972 8.4107 -3.6937 O 0 0 0 0 0 0 2.6183 6.1281 -4.2120 C 0 0 0 0 0 0 3.4468 6.2986 -5.3795 C 0 0 0 0 0 0 4.0833 5.1424 -5.7472 C 0 0 0 0 0 0 3.7159 3.8331 -4.6745 S 0 0 0 0 0 0 2.6803 4.8448 -3.6827 C 0 0 0 0 0 0 2.0772 4.3968 -2.5444 N 0 0 0 0 0 0 1.9844 3.1591 -2.0293 C 0 0 0 0 0 0 2.3971 2.1259 -2.5623 O 0 0 0 0 0 0 1.2286 3.1080 -0.6987 C 0 0 1 0 0 0 0.2808 3.6055 -0.9208 H 0 0 0 0 0 0 0.8550 1.7054 -0.1320 C 0 0 1 0 0 0 0.6779 0.9124 -0.8591 H 0 0 0 0 0 0 2.0048 1.4573 0.8478 C 0 0 0 0 0 0 1.7444 2.7543 1.6390 C 0 0 1 0 0 0 2.3514 2.8836 2.5349 H 0 0 0 0 0 0 1.9660 3.8162 0.5108 C 0 0 1 0 0 0 3.4877 4.1006 0.3478 C 0 0 0 0 0 0 1.3062 5.1913 0.7500 C 0 0 0 0 0 0 1.1435 5.8954 -0.2753 O 0 0 0 0 0 0 0.2634 2.5652 1.9141 C 0 0 0 0 0 0 -0.2623 1.9273 0.8669 C 0 0 0 0 0 0 4.9815 4.9701 -6.9256 C 0 0 0 0 0 0 4.7932 6.1038 -7.9460 C 0 0 0 0 0 0 4.7360 7.4737 -7.2454 C 0 0 0 0 0 0 3.6053 7.5606 -6.1969 C 0 0 0 0 0 0 -1.8138 7.6829 -3.8270 H 0 0 0 0 0 0 -1.8516 9.0153 -2.6724 H 0 0 0 0 0 0 -0.6779 9.0262 -3.9871 H 0 0 0 0 0 0 -0.7423 7.0344 -1.6514 H 0 0 0 0 0 0 0.4042 8.3425 -1.7880 H 0 0 0 0 0 0 1.6669 5.1031 -1.9208 H 0 0 0 0 0 0 2.9796 1.3908 0.3658 H 0 0 0 0 0 0 1.8629 0.5577 1.4496 H 0 0 0 0 0 0 4.0524 3.2425 -0.0097 H 0 0 0 0 0 0 3.6740 4.9192 -0.3489 H 0 0 0 0 0 0 3.9174 4.4047 1.3023 H 0 0 0 0 0 0 -0.2464 2.9633 2.7792 H 0 0 0 0 0 0 -1.3001 1.6852 0.6965 H 0 0 0 0 0 0 6.0152 4.9567 -6.5785 H 0 0 0 0 0 0 4.8012 4.0042 -7.3986 H 0 0 0 0 0 0 5.5892 6.0784 -8.6905 H 0 0 0 0 0 0 3.8573 5.9480 -8.4844 H 0 0 0 0 0 0 5.6893 7.6350 -6.7402 H 0 0 0 0 0 0 4.6357 8.2801 -7.9720 H 0 0 0 0 0 0 2.6642 7.7743 -6.7043 H 0 0 0 0 0 0 3.8029 8.4181 -5.5536 H 0 0 0 0 0 0 1.0368 5.5416 1.9183 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC02856871 > 14_S_12_21_16_15 > 16_S_14_26_18_17 > 19_R_21_25_18_20 > 21_S_23_14_19_22 > 54.791 > 8.68732e-05 > 1 > 14_S_12_21_16_15 > 16_S_14_26_18_17 > 19_R_21_25_18_20 > 21_S_23_14_19_22 > 14_S_12_21_16_15 > 16_S_14_26_18_17 > 19_R_21_25_18_20 > 21_S_23_14_19_22 > ZINC02856871-257 $$$$ ZINC02887287 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.4576 -1.7858 6.3315 C 0 0 0 0 0 0 2.2737 -0.3331 5.9462 C 0 0 0 0 0 0 2.8315 0.6905 6.7376 C 0 0 0 0 0 0 2.6496 2.0382 6.3737 C 0 0 0 0 0 0 1.9118 2.3761 5.2215 C 0 0 0 0 0 0 1.3481 1.3537 4.4224 C 0 0 0 0 0 0 1.5333 0.0017 4.7937 C 0 0 0 0 0 0 0.5808 1.7452 3.2217 C 0 0 0 0 0 0 0.0412 0.8557 2.4716 N 0 0 0 0 0 0 -0.7090 1.2209 1.2699 C 0 0 0 0 0 0 -2.1360 1.7233 1.5940 C 0 0 0 0 0 0 -2.6260 2.6993 0.5261 C 0 0 0 0 0 0 -2.0526 3.8106 0.4769 O 0 0 0 0 0 0 0.4851 3.1997 2.9744 C 0 0 0 0 0 0 1.0613 4.1062 3.7935 C 0 0 0 0 0 0 1.7628 3.7117 4.9149 O 0 0 0 0 0 0 0.9388 5.5678 3.5915 C 0 0 0 0 0 0 -0.0368 6.1252 2.7315 C 0 0 0 0 0 0 -0.1150 7.5196 2.5547 C 0 0 0 0 0 0 0.7769 8.3802 3.2299 C 0 0 0 0 0 0 1.7509 7.8262 4.0866 C 0 0 0 0 0 0 1.8314 6.4310 4.2646 C 0 0 0 0 0 0 0.6933 9.8877 3.0371 C 0 0 0 0 0 0 0.9740 10.2831 1.5798 C 0 0 0 0 0 0 -0.6526 10.4423 3.5272 C 0 0 0 0 0 0 1.6118 -2.1243 6.9303 H 0 0 0 0 0 0 2.5222 -2.4146 5.4429 H 0 0 0 0 0 0 3.3703 -1.9259 6.9109 H 0 0 0 0 0 0 3.3970 0.4489 7.6254 H 0 0 0 0 0 0 3.0747 2.8235 6.9804 H 0 0 0 0 0 0 1.0982 -0.7784 4.1847 H 0 0 0 0 0 0 -0.8005 0.3431 0.6304 H 0 0 0 0 0 0 -0.1548 1.9344 0.6553 H 0 0 0 0 0 0 -2.1756 2.2544 2.5437 H 0 0 0 0 0 0 -2.8287 0.8865 1.6772 H 0 0 0 0 0 0 -0.0753 3.5154 2.1102 H 0 0 0 0 0 0 -0.7455 5.5051 2.1972 H 0 0 0 0 0 0 -0.8696 7.9171 1.8917 H 0 0 0 0 0 0 2.4443 8.4661 4.6111 H 0 0 0 0 0 0 2.5875 6.0252 4.9199 H 0 0 0 0 0 0 1.4719 10.3435 3.6501 H 0 0 0 0 0 0 0.2285 9.8686 0.9004 H 0 0 0 0 0 0 0.9690 11.3659 1.4562 H 0 0 0 0 0 0 1.9500 9.9173 1.2593 H 0 0 0 0 0 0 -0.8190 10.1882 4.5744 H 0 0 0 0 0 0 -0.6874 11.5281 3.4399 H 0 0 0 0 0 0 -1.4866 10.0369 2.9536 H 0 0 0 0 0 0 -3.5590 2.3226 -0.2141 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 48 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M CHG 1 48 -1 M END > ZINC02887287 > 12.1999 > 9.32315e-05 > 1 > ZINC02887287-258 $$$$ ZINC03203205 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -12.7982 -3.9771 3.9994 C 0 0 0 0 0 0 -13.7738 -3.0212 3.3356 C 0 0 0 0 0 0 -15.0973 -3.0990 3.5537 C 0 0 0 0 0 0 -13.1690 -1.9873 2.3937 C 0 0 1 0 0 0 -13.9666 -1.5139 1.8195 H 0 0 0 0 0 0 -12.3702 -0.8891 3.1431 C 0 0 0 0 0 0 -11.0159 -1.0346 2.5443 C 0 0 0 0 0 0 -11.0398 -2.0408 1.5987 C 0 0 0 0 0 0 -9.8745 -2.3855 0.9008 C 0 0 0 0 0 0 -8.6858 -1.6768 1.1848 C 0 0 0 0 0 0 -8.6452 -0.6312 2.1544 C 0 0 0 0 0 0 -9.8507 -0.3119 2.8530 C 0 0 0 0 0 0 -9.9358 0.6695 3.8040 O 0 0 0 0 0 0 -7.3644 0.1237 2.4102 C 0 0 0 0 0 0 -7.3175 1.0282 3.2516 O 0 0 0 0 0 0 -6.2502 -0.1087 1.5078 C 0 0 0 0 0 0 -5.7929 0.7056 0.4239 C 0 0 0 0 0 0 -6.1700 1.9229 -0.1901 C 0 0 0 0 0 0 -5.4562 2.4441 -1.3025 C 0 0 0 0 0 0 -4.3399 1.7399 -1.8194 C 0 0 0 0 0 0 -3.9474 0.5217 -1.2152 C 0 0 0 0 0 0 -4.6742 0.0395 -0.1186 C 0 0 0 0 0 0 -4.4364 -1.1128 0.5858 O 0 0 0 0 0 0 -5.3862 -1.1865 1.5828 C 0 0 0 0 0 0 -5.3366 -2.3402 2.5118 C 0 0 0 0 0 0 -6.1888 -2.4022 3.4237 O 0 0 0 0 0 0 -3.6894 2.2955 -2.9014 O 0 0 0 0 0 0 -2.5624 1.6142 -3.4298 C 0 0 0 0 0 0 -5.7912 3.6259 -1.9302 O 0 0 0 0 0 0 -6.8877 4.3732 -1.4270 C 0 0 0 0 0 0 -12.2736 -2.6119 1.4554 O 0 0 0 0 0 0 -12.0517 -3.4294 4.5754 H 0 0 0 0 0 0 -13.3041 -4.6693 4.6723 H 0 0 0 0 0 0 -12.2719 -4.5630 3.2450 H 0 0 0 0 0 0 -15.5125 -3.8427 4.2176 H 0 0 0 0 0 0 -15.7859 -2.4211 3.0713 H 0 0 0 0 0 0 -12.3249 -1.0446 4.2211 H 0 0 0 0 0 0 -12.7601 0.1093 2.9475 H 0 0 0 0 0 0 -9.8822 -3.1825 0.1725 H 0 0 0 0 0 0 -7.7939 -1.9686 0.6520 H 0 0 0 0 0 0 -9.0613 0.9954 4.0045 H 0 0 0 0 0 0 -7.0200 2.4355 0.2272 H 0 0 0 0 0 0 -3.1095 -0.0634 -1.5532 H 0 0 0 0 0 0 -1.7685 1.5222 -2.6874 H 0 0 0 0 0 0 -2.1629 2.1799 -4.2713 H 0 0 0 0 0 0 -2.8324 0.6231 -3.7968 H 0 0 0 0 0 0 -7.0098 5.2770 -2.0236 H 0 0 0 0 0 0 -7.8182 3.8076 -1.4915 H 0 0 0 0 0 0 -6.7200 4.6804 -0.3939 H 0 0 0 0 0 0 -4.4600 -3.2147 2.3452 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M CHG 1 50 -1 M END > ZINC03203205 > 4_R_31_2_6_5 > 5.38598 > 5.30843e-05 > 1 > 4_R_31_2_6_5 > 4_R_31_2_6_5 > ZINC03203205-259 $$$$ ZINC03218143 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 7.2424 -3.4164 10.1401 C 0 0 0 0 0 0 6.9149 -2.2254 9.2324 C 0 0 0 0 0 0 5.5609 -2.3799 8.5253 C 0 0 0 0 0 0 5.2334 -1.1863 7.6161 C 0 0 0 0 0 0 3.8805 -1.3376 6.9078 C 0 0 0 0 0 0 3.5647 -0.1401 6.0032 C 0 0 0 0 0 0 2.2863 -0.2921 5.3385 N 0 0 0 0 0 0 1.6190 0.5257 4.4438 C 0 0 0 0 0 0 2.0849 1.6877 4.0018 N 0 0 0 0 0 0 1.2143 2.3155 3.0979 C 0 0 0 0 0 0 0.0524 1.5929 2.8949 C 0 0 0 0 0 0 0.0615 0.0882 3.7840 S 0 0 0 0 0 0 -1.1291 1.9341 2.0284 C 0 0 0 0 0 0 -2.4944 1.8516 2.7413 C 0 0 0 0 0 0 -3.6603 2.2188 1.8200 C 0 0 0 0 0 0 -3.4090 2.5175 0.6313 O 0 0 0 0 0 0 1.6372 3.5926 2.5085 C 0 0 0 0 0 0 1.4280 3.8659 1.1406 C 0 0 0 0 0 0 1.8283 5.0956 0.5824 C 0 0 0 0 0 0 2.4593 6.0769 1.3864 C 0 0 0 0 0 0 2.6816 5.7944 2.7484 C 0 0 0 0 0 0 2.2744 4.5665 3.3059 C 0 0 0 0 0 0 2.8815 7.3043 0.9237 O 0 0 0 0 0 0 2.5486 7.6603 -0.4099 C 0 0 0 0 0 0 8.2076 -3.2794 10.6283 H 0 0 0 0 0 0 6.4901 -3.5365 10.9203 H 0 0 0 0 0 0 7.2870 -4.3456 9.5712 H 0 0 0 0 0 0 7.7054 -2.1112 8.4894 H 0 0 0 0 0 0 6.9160 -1.3099 9.8257 H 0 0 0 0 0 0 4.7724 -2.4949 9.2706 H 0 0 0 0 0 0 5.5619 -3.2967 7.9338 H 0 0 0 0 0 0 6.0200 -1.0698 6.8692 H 0 0 0 0 0 0 5.2305 -0.2684 8.2058 H 0 0 0 0 0 0 3.0925 -1.4494 7.6540 H 0 0 0 0 0 0 3.8838 -2.2528 6.3140 H 0 0 0 0 0 0 4.3391 -0.0195 5.2440 H 0 0 0 0 0 0 3.5469 0.7835 6.5839 H 0 0 0 0 0 0 1.7708 -1.1262 5.5729 H 0 0 0 0 0 0 -1.1368 1.2791 1.1564 H 0 0 0 0 0 0 -1.0302 2.9466 1.6393 H 0 0 0 0 0 0 -2.5169 2.5244 3.5976 H 0 0 0 0 0 0 -2.6794 0.8457 3.1146 H 0 0 0 0 0 0 0.9524 3.1277 0.5111 H 0 0 0 0 0 0 1.6351 5.2575 -0.4665 H 0 0 0 0 0 0 3.1631 6.5310 3.3736 H 0 0 0 0 0 0 2.4462 4.3680 4.3537 H 0 0 0 0 0 0 2.8926 8.6752 -0.6081 H 0 0 0 0 0 0 3.0340 7.0009 -1.1304 H 0 0 0 0 0 0 1.4696 7.6406 -0.5708 H 0 0 0 0 0 0 -4.7983 2.1854 2.3330 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 M CHG 1 50 -1 M END > ZINC03218143 > -18.3861 > 9.22173e-05 > 1 > ZINC03218143-260 $$$$ ZINC03234956 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 3.0757 -0.9098 2.4276 C 0 0 0 0 0 0 2.8187 -2.1808 2.9798 C 0 0 0 0 0 0 3.7289 -3.2317 2.7595 C 0 0 0 0 0 0 4.8878 -3.0058 2.0005 C 0 0 0 0 0 0 5.1524 -1.7373 1.4540 C 0 0 0 0 0 0 4.2381 -0.6823 1.6548 C 0 0 0 0 0 0 4.5135 0.6387 1.0635 C 0 0 0 0 0 0 3.7285 1.4178 0.2674 C 0 0 0 0 0 0 2.4165 0.9937 -0.2778 C 0 0 0 0 0 0 1.4613 1.7277 -0.5434 O 0 0 0 0 0 0 2.3513 -0.3208 -0.5417 N 0 0 0 0 0 0 1.2094 -1.0352 -1.0973 C 0 0 0 0 0 0 1.2522 -0.9999 -2.6381 C 0 0 0 0 0 0 0.1100 -1.8251 -3.2523 C 0 0 0 0 0 0 0.1242 -3.2719 -2.7343 C 0 0 0 0 0 0 0.0721 -3.3092 -1.1989 C 0 0 0 0 0 0 1.2149 -2.4874 -0.5820 C 0 0 0 0 0 0 4.2283 2.7749 -0.0674 C 0 0 0 0 0 0 5.3447 3.1828 0.2594 O 0 0 0 0 0 0 3.4051 3.5830 -0.7577 N 0 0 0 0 0 0 3.6957 4.9403 -1.2016 C 0 0 0 0 0 0 3.3771 5.9533 -0.0834 C 0 0 0 0 0 0 3.5936 7.4002 -0.5554 C 0 0 0 0 0 0 2.7772 7.7036 -1.8217 C 0 0 0 0 0 0 3.0988 6.6994 -2.9398 C 0 0 0 0 0 0 2.8787 5.2523 -2.4698 C 0 0 0 0 0 0 5.7307 -4.0544 1.8154 O 0 0 0 0 0 0 3.5191 -4.4824 3.2672 O 0 0 0 0 0 0 2.3742 -0.1051 2.5983 H 0 0 0 0 0 0 1.9239 -2.3345 3.5643 H 0 0 0 0 0 0 6.0515 -1.5827 0.8746 H 0 0 0 0 0 0 5.4719 1.0374 1.3691 H 0 0 0 0 0 0 3.1653 -0.8666 -0.2981 H 0 0 0 0 0 0 0.2871 -0.5570 -0.7592 H 0 0 0 0 0 0 1.1870 0.0308 -2.9900 H 0 0 0 0 0 0 2.2083 -1.3871 -2.9933 H 0 0 0 0 0 0 0.1899 -1.8177 -4.3400 H 0 0 0 0 0 0 -0.8463 -1.3586 -3.0113 H 0 0 0 0 0 0 1.0250 -3.7786 -3.0842 H 0 0 0 0 0 0 -0.7198 -3.8243 -3.1496 H 0 0 0 0 0 0 0.1256 -4.3411 -0.8499 H 0 0 0 0 0 0 -0.8865 -2.9171 -0.8559 H 0 0 0 0 0 0 2.1676 -2.9648 -0.8176 H 0 0 0 0 0 0 1.1252 -2.4991 0.5049 H 0 0 0 0 0 0 2.4782 3.2105 -0.9479 H 0 0 0 0 0 0 4.7565 5.0143 -1.4523 H 0 0 0 0 0 0 2.3445 5.8305 0.2464 H 0 0 0 0 0 0 4.0044 5.7566 0.7875 H 0 0 0 0 0 0 4.6539 7.5620 -0.7552 H 0 0 0 0 0 0 3.3211 8.0948 0.2398 H 0 0 0 0 0 0 2.9824 8.7193 -2.1625 H 0 0 0 0 0 0 1.7119 7.6664 -1.5893 H 0 0 0 0 0 0 4.1344 6.8259 -3.2588 H 0 0 0 0 0 0 2.4799 6.9046 -3.8140 H 0 0 0 0 0 0 3.1524 4.5627 -3.2696 H 0 0 0 0 0 0 1.8163 5.0954 -2.2764 H 0 0 0 0 0 0 5.3407 -4.7823 2.2863 H 0 0 0 0 0 0 2.7419 -4.5428 3.8020 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 M END > ZINC03234956 > 5.64955 > 9.34934e-05 > 1 > ZINC03234956-261 $$$$ ZINC03258886 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 3.0938 -0.9484 2.4030 C 0 0 0 0 0 0 2.8056 -2.2679 2.8022 C 0 0 0 0 0 0 3.5989 -3.3437 2.3486 C 0 0 0 0 0 0 4.7093 -3.0739 1.5194 C 0 0 0 0 0 0 5.0031 -1.7548 1.1213 C 0 0 0 0 0 0 4.1755 -0.6920 1.5343 C 0 0 0 0 0 0 4.4389 0.6697 1.0497 C 0 0 0 0 0 0 3.6987 1.4489 0.2086 C 0 0 0 0 0 0 2.4467 1.0123 -0.4770 C 0 0 0 0 0 0 1.6188 1.7441 -1.0303 O 0 0 0 0 0 0 2.2654 -0.3165 -0.5113 N 0 0 0 0 0 0 1.1451 -1.0369 -1.1008 C 0 0 0 0 0 0 1.3877 -1.2688 -2.6060 C 0 0 0 0 0 0 0.2695 -2.1160 -3.2347 C 0 0 0 0 0 0 0.1010 -3.4528 -2.4953 C 0 0 0 0 0 0 -0.1528 -3.2267 -0.9969 C 0 0 0 0 0 0 0.9608 -2.3782 -0.3645 C 0 0 0 0 0 0 4.2008 2.8284 -0.0289 C 0 0 0 0 0 0 5.2525 3.2629 0.4480 O 0 0 0 0 0 0 3.4583 3.6345 -0.8061 N 0 0 0 0 0 0 3.7615 5.0100 -1.1777 C 0 0 0 0 0 0 3.2713 5.9838 -0.0872 C 0 0 0 0 0 0 3.5006 7.4484 -0.4945 C 0 0 0 0 0 0 2.8431 7.7619 -1.8478 C 0 0 0 0 0 0 3.3367 6.7974 -2.9379 C 0 0 0 0 0 0 3.1042 5.3327 -2.5330 C 0 0 0 0 0 0 3.2597 -4.7578 2.7353 C 0 0 0 0 0 0 3.9852 -5.6848 2.3113 O 0 0 0 0 0 0 2.4617 -0.1419 2.7441 H 0 0 0 0 0 0 1.9629 -2.4748 3.4469 H 0 0 0 0 0 0 5.3234 -3.8982 1.1844 H 0 0 0 0 0 0 5.8472 -1.5727 0.4728 H 0 0 0 0 0 0 5.3452 1.0844 1.4691 H 0 0 0 0 0 0 2.9405 -0.8762 -0.0022 H 0 0 0 0 0 0 0.2338 -0.4489 -0.9726 H 0 0 0 0 0 0 1.4584 -0.3119 -3.1248 H 0 0 0 0 0 0 2.3451 -1.7716 -2.7512 H 0 0 0 0 0 0 0.4889 -2.2982 -4.2870 H 0 0 0 0 0 0 -0.6686 -1.5604 -3.2049 H 0 0 0 0 0 0 0.9982 -4.0607 -2.6233 H 0 0 0 0 0 0 -0.7212 -4.0221 -2.9300 H 0 0 0 0 0 0 -0.2182 -4.1855 -0.4799 H 0 0 0 0 0 0 -1.1145 -2.7328 -0.8541 H 0 0 0 0 0 0 1.8931 -2.9467 -0.3758 H 0 0 0 0 0 0 0.7299 -2.2037 0.6875 H 0 0 0 0 0 0 2.5882 3.2257 -1.1423 H 0 0 0 0 0 0 4.8430 5.1181 -1.2877 H 0 0 0 0 0 0 2.2096 5.8219 0.1045 H 0 0 0 0 0 0 3.7881 5.7807 0.8522 H 0 0 0 0 0 0 4.5722 7.6445 -0.5526 H 0 0 0 0 0 0 3.1071 8.1129 0.2753 H 0 0 0 0 0 0 3.0568 8.7918 -2.1362 H 0 0 0 0 0 0 1.7587 7.6864 -1.7545 H 0 0 0 0 0 0 4.4001 6.9609 -3.1178 H 0 0 0 0 0 0 2.8284 7.0072 -3.8796 H 0 0 0 0 0 0 3.4993 4.6714 -3.3055 H 0 0 0 0 0 0 2.0316 5.1392 -2.4807 H 0 0 0 0 0 0 2.2547 -4.9569 3.4535 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03258886 > 17.9356 > 5.87186e-05 > 1 > ZINC03258886-262 $$$$ ZINC03273429 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.2524 2.5567 -0.8944 C 0 0 0 0 0 0 -0.4265 1.7174 0.0911 C 0 0 2 0 0 0 -0.6024 0.6656 -0.1419 H 0 0 0 0 0 0 -0.8630 1.9645 1.5457 C 0 0 0 0 0 0 -0.0413 1.1174 2.5307 C 0 0 0 0 0 0 1.4773 1.3754 2.3905 C 0 0 2 0 0 0 1.6442 2.4331 2.6013 H 0 0 0 0 0 0 1.9144 1.1443 0.9216 C 0 0 1 0 0 0 1.7594 0.0923 0.6794 H 0 0 0 0 0 0 1.0806 1.9883 -0.0606 C 0 0 0 0 0 0 3.2771 1.5191 0.7661 O 0 0 0 0 0 0 4.1534 0.6844 0.1755 C 0 0 0 0 0 0 3.8702 -0.4125 -0.3124 O 0 0 0 0 0 0 5.5728 1.2676 0.1739 C 0 0 0 0 0 0 6.5680 0.3488 -0.3786 N 0 0 0 0 0 0 6.6860 0.1826 -1.7173 C 0 0 0 0 0 0 6.0264 0.8185 -2.5453 O 0 0 0 0 0 0 7.6959 -0.8449 -2.1463 C 0 0 0 0 0 0 7.8072 -1.1949 -3.5114 C 0 0 0 0 0 0 8.7278 -2.1745 -3.9231 C 0 0 0 0 0 0 9.5347 -2.8130 -2.9664 C 0 0 0 0 0 0 9.4291 -2.4660 -1.6057 C 0 0 0 0 0 0 8.5227 -1.4660 -1.1686 C 0 0 0 0 0 0 8.3567 -1.0468 0.2623 C 0 0 0 0 0 0 7.4097 -0.2092 0.5645 N 0 0 0 0 0 0 9.2806 -1.5163 1.4672 C 0 0 0 0 0 0 10.3257 -2.1502 1.1999 O 0 0 0 0 0 0 2.3318 0.5746 3.4155 C 0 0 0 0 0 0 2.0703 1.0100 4.8679 C 0 0 0 0 0 0 2.2152 -0.9549 3.2774 C 0 0 0 0 0 0 -0.9594 2.3523 -1.9248 H 0 0 0 0 0 0 -2.3161 2.3338 -0.8061 H 0 0 0 0 0 0 -1.1196 3.6244 -0.7172 H 0 0 0 0 0 0 -0.7522 3.0213 1.7937 H 0 0 0 0 0 0 -1.9221 1.7310 1.6624 H 0 0 0 0 0 0 -0.2584 0.0635 2.3561 H 0 0 0 0 0 0 -0.3738 1.3369 3.5446 H 0 0 0 0 0 0 1.3962 1.7676 -1.0813 H 0 0 0 0 0 0 1.2850 3.0471 0.1037 H 0 0 0 0 0 0 5.5717 2.1950 -0.3987 H 0 0 0 0 0 0 5.8410 1.5290 1.1980 H 0 0 0 0 0 0 7.1756 -0.7124 -4.2435 H 0 0 0 0 0 0 8.8080 -2.4408 -4.9665 H 0 0 0 0 0 0 10.2389 -3.5742 -3.2674 H 0 0 0 0 0 0 10.0603 -2.9933 -0.9085 H 0 0 0 0 0 0 3.3771 0.8212 3.2222 H 0 0 0 0 0 0 1.0764 0.7219 5.2091 H 0 0 0 0 0 0 2.7911 0.5490 5.5444 H 0 0 0 0 0 0 2.1668 2.0901 4.9810 H 0 0 0 0 0 0 1.2108 -1.3130 3.5003 H 0 0 0 0 0 0 2.4804 -1.2925 2.2752 H 0 0 0 0 0 0 2.8982 -1.4562 3.9643 H 0 0 0 0 0 0 8.9130 -1.1915 2.6210 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 25 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03273429 > 2_R_10_4_1_3 > 6_S_8_28_5_7 > 8_R_11_6_10_9 > 66.6482 > 8.51018e-05 > 1 > 2_R_10_4_1_3 > 6_S_8_28_5_7 > 8_R_11_6_10_9 > 2_R_10_4_1_3 > 6_S_8_28_5_7 > 8_R_11_6_10_9 > ZINC03273429-263 $$$$ ZINC03323641 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.4055 1.5511 0.4555 C 0 0 0 0 0 0 0.9824 1.9860 0.3162 C 0 0 0 0 0 0 -0.1602 1.2442 0.3764 C 0 0 0 0 0 0 -1.2755 2.1085 0.1884 C 0 0 0 0 0 0 -0.7773 3.3782 0.0012 C 0 0 0 0 0 0 0.6132 3.3073 0.0994 N 0 0 0 0 0 0 1.5404 4.4265 -0.0112 C 0 0 0 0 0 0 1.9410 4.6820 -1.4753 C 0 0 0 0 0 0 2.8464 5.9141 -1.6766 C 0 0 0 0 0 0 4.2353 5.7320 -1.0413 C 0 0 0 0 0 0 2.9826 6.2479 -3.1700 C 0 0 0 0 0 0 -1.4945 4.6743 -0.2585 C 0 0 0 0 0 0 -2.7279 1.7679 0.1953 C 0 0 0 0 0 0 -3.6132 2.6269 0.1528 O 0 0 0 0 0 0 -3.0587 0.2666 0.2760 C 0 0 0 0 0 0 -4.4872 -0.0301 0.1113 N 0 0 0 0 0 0 -5.0879 0.1055 -1.0964 C 0 0 0 0 0 0 -4.4850 0.4138 -2.1288 O 0 0 0 0 0 0 -6.5683 -0.1545 -1.1070 C 0 0 0 0 0 0 -7.3215 0.1112 -2.2735 C 0 0 0 0 0 0 -8.7114 -0.1001 -2.2876 C 0 0 0 0 0 0 -9.3528 -0.5707 -1.1294 C 0 0 0 0 0 0 -8.6062 -0.8394 0.0339 C 0 0 0 0 0 0 -7.2000 -0.6551 0.0652 C 0 0 0 0 0 0 -6.3430 -0.9194 1.2671 C 0 0 0 0 0 0 -5.0884 -0.5811 1.2290 N 0 0 0 0 0 0 -6.8329 -1.6328 2.5997 C 0 0 0 0 0 0 -7.9666 -2.1623 2.6048 O 0 0 0 0 0 0 3.0063 1.8918 -0.3875 H 0 0 0 0 0 0 2.8438 1.9427 1.3734 H 0 0 0 0 0 0 2.4752 0.4638 0.4930 H 0 0 0 0 0 0 -0.1925 0.1781 0.5495 H 0 0 0 0 0 0 1.0855 5.3120 0.4318 H 0 0 0 0 0 0 2.4172 4.2171 0.5994 H 0 0 0 0 0 0 2.4252 3.7935 -1.8820 H 0 0 0 0 0 0 1.0295 4.8109 -2.0605 H 0 0 0 0 0 0 2.3656 6.7684 -1.1972 H 0 0 0 0 0 0 4.1731 5.6045 0.0392 H 0 0 0 0 0 0 4.7488 4.8615 -1.4510 H 0 0 0 0 0 0 4.8662 6.6028 -1.2222 H 0 0 0 0 0 0 2.0082 6.4327 -3.6238 H 0 0 0 0 0 0 3.5865 7.1430 -3.3223 H 0 0 0 0 0 0 3.4533 5.4315 -3.7190 H 0 0 0 0 0 0 -2.3072 4.5311 -0.9709 H 0 0 0 0 0 0 -1.9281 5.0628 0.6630 H 0 0 0 0 0 0 -0.8508 5.4419 -0.6824 H 0 0 0 0 0 0 -2.4908 -0.2621 -0.4901 H 0 0 0 0 0 0 -2.7015 -0.1048 1.2375 H 0 0 0 0 0 0 -6.8278 0.4870 -3.1583 H 0 0 0 0 0 0 -9.2836 0.1067 -3.1797 H 0 0 0 0 0 0 -10.4211 -0.7274 -1.1231 H 0 0 0 0 0 0 -9.1445 -1.1859 0.9017 H 0 0 0 0 0 0 -6.0287 -1.6478 3.5613 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC03323641 > 74.2511 > 9.58983e-05 > 1 > ZINC03323641-264 $$$$ ZINC03323739 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.3189 -5.8823 -6.4192 C 0 0 0 0 0 0 -1.4071 -5.2591 -5.5620 C 0 0 0 0 0 0 -1.0589 -4.7975 -4.2744 C 0 0 0 0 0 0 -2.0090 -4.2043 -3.4238 C 0 0 0 0 0 0 -3.3415 -4.0761 -3.8784 C 0 0 0 0 0 0 -3.6996 -4.5338 -5.1601 C 0 0 0 0 0 0 -2.7459 -5.1280 -6.0165 C 0 0 0 0 0 0 -3.1917 -5.6043 -7.3999 C 0 0 0 0 0 0 -4.2477 -6.7156 -7.2969 C 0 0 0 0 0 0 -3.6838 -4.4326 -8.2633 C 0 0 0 0 0 0 -1.5622 -3.7893 -2.1897 O 0 0 0 0 0 0 -2.4638 -3.0999 -1.3360 C 0 0 0 0 0 0 -1.7242 -2.6579 -0.0594 C 0 0 0 0 0 0 -0.6746 -1.6683 -0.3218 N 0 0 0 0 0 0 -0.9852 -0.4056 -0.7040 C 0 0 0 0 0 0 -2.1428 0.0131 -0.8053 O 0 0 0 0 0 0 0.1889 0.4784 -1.0187 C 0 0 0 0 0 0 -0.0260 1.7694 -1.5537 C 0 0 0 0 0 0 1.0633 2.5949 -1.8831 C 0 0 0 0 0 0 2.3726 2.1256 -1.6856 C 0 0 0 0 0 0 2.5913 0.8417 -1.1505 C 0 0 0 0 0 0 1.5083 -0.0009 -0.7893 C 0 0 0 0 0 0 1.6663 -1.3774 -0.2149 C 0 0 0 0 0 0 0.6062 -2.1105 -0.0434 N 0 0 0 0 0 0 3.0448 -2.0178 0.2516 C 0 0 0 0 0 0 4.0531 -1.2783 0.3038 O 0 0 0 0 0 0 -0.5696 -6.9140 -6.6661 H 0 0 0 0 0 0 -0.1884 -5.3168 -7.3419 H 0 0 0 0 0 0 0.6399 -5.8907 -5.8995 H 0 0 0 0 0 0 -0.0424 -4.8893 -3.9179 H 0 0 0 0 0 0 -4.1064 -3.6298 -3.2627 H 0 0 0 0 0 0 -4.7229 -4.4224 -5.4845 H 0 0 0 0 0 0 -2.3452 -6.0374 -7.9285 H 0 0 0 0 0 0 -3.8671 -7.5567 -6.7164 H 0 0 0 0 0 0 -5.1597 -6.3660 -6.8132 H 0 0 0 0 0 0 -4.5198 -7.0920 -8.2830 H 0 0 0 0 0 0 -2.9074 -3.6730 -8.3612 H 0 0 0 0 0 0 -3.9464 -4.7664 -9.2672 H 0 0 0 0 0 0 -4.5629 -3.9525 -7.8337 H 0 0 0 0 0 0 -3.2799 -3.7682 -1.0590 H 0 0 0 0 0 0 -2.9017 -2.2431 -1.8490 H 0 0 0 0 0 0 -1.3036 -3.5363 0.4336 H 0 0 0 0 0 0 -2.4375 -2.2330 0.6480 H 0 0 0 0 0 0 -1.0336 2.1232 -1.7183 H 0 0 0 0 0 0 0.8950 3.5795 -2.2935 H 0 0 0 0 0 0 3.2188 2.7447 -1.9437 H 0 0 0 0 0 0 3.6141 0.5223 -1.0305 H 0 0 0 0 0 0 3.0284 -3.2299 0.5704 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 M CHG 1 48 -1 M END > ZINC03323739 > 65.2228 > 5.69002e-05 > 1 > ZINC03323739-265 $$$$ ZINC03585122 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.6662 7.5541 -1.2557 C 0 0 0 0 0 0 -2.5079 6.0300 -1.2949 C 0 0 0 0 0 0 -2.7511 5.3779 0.0775 C 0 0 0 0 0 0 -2.6071 3.8589 0.0384 C 0 0 0 0 0 0 -3.7230 3.1051 -0.0086 C 0 0 0 0 0 0 -3.7017 1.6330 -0.0777 C 0 0 0 0 0 0 -4.7357 0.9695 -0.1117 O 0 0 0 0 0 0 -2.4719 1.0583 -0.1078 O 0 0 0 0 0 0 -1.2957 1.7750 -0.0483 C 0 0 0 0 0 0 -1.2742 3.1909 0.0363 C 0 0 0 0 0 0 -0.0134 3.8486 0.1278 C 0 0 0 0 0 0 1.1837 3.0887 0.0913 C 0 0 0 0 0 0 1.1548 1.6814 0.0001 C 0 0 0 0 0 0 -0.0987 1.0357 -0.0672 C 0 0 0 0 0 0 2.3628 1.0154 -0.0127 O 0 0 0 0 0 0 2.3607 -0.4112 -0.0713 C 0 0 0 0 0 0 3.8125 -0.9464 -0.0528 C 0 0 0 0 0 0 4.5908 -0.4213 -1.2779 C 0 0 0 0 0 0 4.5225 -0.5187 1.2494 C 0 0 0 0 0 0 3.8127 -2.4940 -0.1123 C 0 0 0 0 0 0 2.7140 -3.0897 -0.1669 O 0 0 0 0 0 0 2.4616 3.7954 0.1887 C 0 0 0 0 0 0 2.4854 5.0938 0.5044 C 0 0 0 0 0 0 1.2061 5.8628 0.7668 C 0 0 0 0 0 0 0.0572 5.2278 0.1945 O 0 0 0 0 0 0 1.2766 7.2432 0.1028 C 0 0 0 0 0 0 0.9645 5.9903 2.2774 C 0 0 0 0 0 0 -2.4823 7.9885 -2.2386 H 0 0 0 0 0 0 -3.6722 7.8398 -0.9477 H 0 0 0 0 0 0 -1.9604 8.0035 -0.5571 H 0 0 0 0 0 0 -1.5114 5.7833 -1.6619 H 0 0 0 0 0 0 -3.2049 5.6141 -2.0234 H 0 0 0 0 0 0 -3.7717 5.6214 0.3755 H 0 0 0 0 0 0 -2.1304 5.8046 0.8644 H 0 0 0 0 0 0 -4.6976 3.5685 -0.0126 H 0 0 0 0 0 0 -0.1683 -0.0402 -0.1335 H 0 0 0 0 0 0 1.8081 -0.8127 0.7806 H 0 0 0 0 0 0 1.8566 -0.7402 -0.9822 H 0 0 0 0 0 0 4.6356 0.6666 -1.2865 H 0 0 0 0 0 0 5.6144 -0.7980 -1.2854 H 0 0 0 0 0 0 4.1179 -0.7468 -2.2047 H 0 0 0 0 0 0 4.0010 -0.9136 2.1215 H 0 0 0 0 0 0 5.5450 -0.8967 1.2831 H 0 0 0 0 0 0 4.5643 0.5652 1.3442 H 0 0 0 0 0 0 3.3734 3.2469 -0.0014 H 0 0 0 0 0 0 3.4244 5.6217 0.5799 H 0 0 0 0 0 0 0.3622 7.8096 0.2781 H 0 0 0 0 0 0 2.1111 7.8300 0.4869 H 0 0 0 0 0 0 1.4019 7.1488 -0.9763 H 0 0 0 0 0 0 0.8756 5.0079 2.7427 H 0 0 0 0 0 0 1.7832 6.5161 2.7687 H 0 0 0 0 0 0 0.0432 6.5350 2.4836 H 0 0 0 0 0 0 4.9282 -3.0611 -0.1019 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 25 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03585122 > 9.28157 > 7.83028e-05 > 1 > ZINC03585122-266 $$$$ ZINC03601625 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 9.6583 4.1384 1.1606 C 0 0 0 0 0 0 8.7183 3.5245 0.1162 C 0 0 0 0 0 0 7.2453 3.8750 0.3704 C 0 0 0 0 0 0 6.3037 3.2596 -0.6771 C 0 0 0 0 0 0 4.9152 3.5802 -0.3944 N 0 0 0 0 0 0 4.2524 4.6736 -0.7668 C 0 0 0 0 0 0 4.8232 5.5771 -1.3839 O 0 0 0 0 0 0 2.8265 4.8347 -0.3697 C 0 0 0 0 0 0 2.1044 6.0599 -0.4504 C 0 0 0 0 0 0 0.8147 5.8296 -0.0775 C 0 0 0 0 0 0 0.7043 4.4919 0.2683 N 0 0 0 0 0 0 1.9377 3.8568 0.0508 C 0 0 0 0 0 0 2.0784 2.3800 0.2621 C 0 0 0 0 0 0 3.2019 1.9065 0.5379 O 0 0 0 0 0 0 -0.5558 3.9028 0.7196 C 0 0 0 0 0 0 -1.4511 4.9346 1.4303 C 0 0 0 0 0 0 -1.5013 6.2681 0.7034 C 0 0 0 0 0 0 -0.3607 6.6965 -0.0058 C 0 0 0 0 0 0 -0.3842 7.9496 -0.6491 C 0 0 0 0 0 0 -1.5328 8.7791 -0.5949 C 0 0 0 0 0 0 -2.6736 8.3421 0.1178 C 0 0 0 0 0 0 -2.6480 7.0827 0.7675 C 0 0 0 0 0 0 -3.7633 9.1894 0.1397 O 0 0 0 0 0 0 -4.9346 8.7639 0.8179 C 0 0 0 0 0 0 -1.6112 10.0138 -1.2082 O 0 0 0 0 0 0 -0.4906 10.4669 -1.9522 C 0 0 0 0 0 0 9.5857 5.2264 1.1629 H 0 0 0 0 0 0 9.4155 3.7846 2.1631 H 0 0 0 0 0 0 10.6955 3.8734 0.9554 H 0 0 0 0 0 0 8.8383 2.4404 0.1142 H 0 0 0 0 0 0 9.0068 3.8694 -0.8775 H 0 0 0 0 0 0 7.1226 4.9592 0.3714 H 0 0 0 0 0 0 6.9509 3.5302 1.3628 H 0 0 0 0 0 0 6.3959 2.1732 -0.6762 H 0 0 0 0 0 0 6.5656 3.5980 -1.6809 H 0 0 0 0 0 0 4.3212 2.8528 0.0539 H 0 0 0 0 0 0 2.5065 7.0072 -0.7747 H 0 0 0 0 0 0 -1.0560 3.4860 -0.1547 H 0 0 0 0 0 0 -0.3695 3.0853 1.4148 H 0 0 0 0 0 0 -1.0576 5.1186 2.4303 H 0 0 0 0 0 0 -2.4545 4.5278 1.5536 H 0 0 0 0 0 0 0.4984 8.2497 -1.1902 H 0 0 0 0 0 0 -3.4955 6.7218 1.3275 H 0 0 0 0 0 0 -5.3345 7.8458 0.3854 H 0 0 0 0 0 0 -4.7459 8.6128 1.8815 H 0 0 0 0 0 0 -5.7014 9.5327 0.7255 H 0 0 0 0 0 0 0.3905 10.5771 -1.3186 H 0 0 0 0 0 0 -0.2613 9.7924 -2.7784 H 0 0 0 0 0 0 -0.7141 11.4448 -2.3781 H 0 0 0 0 0 0 1.0778 1.6376 0.1650 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 50 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M CHG 1 50 -1 M END > ZINC03601625 > -20.9452 > 4.5872e-05 > 1 > ZINC03601625-267 $$$$ ZINC03612388 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.0706 1.4703 -0.2069 C 0 0 0 0 0 0 -0.1821 0.0606 -0.1533 O 0 0 0 0 0 0 -1.4047 -0.4933 -0.0302 C 0 0 0 0 0 0 -2.4364 0.1722 0.0702 O 0 0 0 0 0 0 -1.3654 -1.9854 -0.0149 C 0 0 0 0 0 0 -0.1481 -2.7037 0.0587 C 0 0 0 0 0 0 -0.1451 -4.1137 0.0693 C 0 0 0 0 0 0 -1.3493 -4.8567 0.0069 C 0 0 0 0 0 0 -2.5655 -4.1185 -0.0655 C 0 0 0 0 0 0 -2.5743 -2.7106 -0.0754 C 0 0 0 0 0 0 -3.5925 -5.0484 -0.0964 N 0 0 0 0 0 0 -3.0432 -6.3329 -0.0676 C 0 0 0 0 0 0 -1.6704 -6.2586 -0.0018 C 0 0 0 0 0 0 -0.7117 -7.4223 0.0363 C 0 0 0 0 0 0 0.0782 -7.4760 1.3591 C 0 0 0 0 0 0 1.0356 -8.6785 1.3955 C 0 0 0 0 0 0 1.9841 -8.6724 0.1859 C 0 0 0 0 0 0 1.1967 -8.6337 -1.1337 C 0 0 0 0 0 0 0.2400 -7.4308 -1.1768 C 0 0 0 0 0 0 -3.8816 -7.5289 -0.0861 C 0 0 0 0 0 0 -3.8661 -8.5731 0.8777 C 0 0 0 0 0 0 -4.7959 -9.4771 0.4437 C 0 0 0 0 0 0 -5.3766 -9.0633 -0.7202 O 0 0 0 0 0 0 -4.8063 -7.8632 -1.0334 C 0 0 0 0 0 0 -5.0081 -4.6915 -0.1475 C 0 0 0 0 0 0 -5.4367 -4.1799 -1.5215 C 0 0 0 0 0 0 -5.4170 -4.9931 -2.4713 O 0 0 0 0 0 0 0.9753 1.7569 -0.3132 H 0 0 0 0 0 0 -0.6231 1.8700 -1.0584 H 0 0 0 0 0 0 -0.4598 1.9252 0.7049 H 0 0 0 0 0 0 0.7944 -2.1780 0.1046 H 0 0 0 0 0 0 0.7933 -4.6404 0.1232 H 0 0 0 0 0 0 -3.5245 -2.1967 -0.1613 H 0 0 0 0 0 0 -1.2848 -8.3471 -0.0262 H 0 0 0 0 0 0 0.6466 -6.5563 1.4960 H 0 0 0 0 0 0 -0.6161 -7.5334 2.1984 H 0 0 0 0 0 0 0.4571 -9.6033 1.4022 H 0 0 0 0 0 0 1.6107 -8.6669 2.3217 H 0 0 0 0 0 0 2.6258 -9.5537 0.2106 H 0 0 0 0 0 0 2.6447 -7.8062 0.2428 H 0 0 0 0 0 0 0.6252 -9.5559 -1.2479 H 0 0 0 0 0 0 1.8838 -8.5902 -1.9792 H 0 0 0 0 0 0 -0.3438 -7.4583 -2.0983 H 0 0 0 0 0 0 0.8205 -6.5100 -1.2137 H 0 0 0 0 0 0 -3.2566 -8.6448 1.7653 H 0 0 0 0 0 0 -5.1551 -10.4227 0.8207 H 0 0 0 0 0 0 -5.1588 -7.3795 -1.9355 H 0 0 0 0 0 0 -5.6319 -5.5383 0.1294 H 0 0 0 0 0 0 -5.1969 -3.9169 0.5954 H 0 0 0 0 0 0 -5.7852 -2.9821 -1.5930 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 M CHG 1 50 -1 M END > ZINC03612388 > 3.82944 > 8.8792e-05 > 1 > ZINC03612388-268 $$$$ ZINC03616577 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.5085 2.8895 -6.4076 C 0 0 0 0 0 0 2.8132 4.3218 -5.9339 C 0 0 0 0 0 0 1.7868 5.3253 -6.5549 C 0 0 0 0 0 0 0.7710 5.9430 -5.5960 C 0 0 0 0 0 0 -0.3039 6.6928 -6.1191 C 0 0 0 0 0 0 -1.2920 7.2466 -5.2662 C 0 0 0 0 0 0 -1.2027 7.0363 -3.8705 C 0 0 0 0 0 0 -0.1171 6.2945 -3.3470 C 0 0 0 0 0 0 0.8738 5.7609 -4.1996 C 0 0 0 0 0 0 1.9850 4.9874 -3.6443 C 0 0 0 0 0 0 2.2116 4.9524 -2.3222 N 0 0 0 0 0 0 3.0205 3.9494 -1.6268 C 0 0 2 0 0 0 2.9215 2.9648 -2.0872 H 0 0 0 0 0 0 2.6828 3.8950 -0.1254 C 0 0 0 0 0 0 1.2122 3.6322 0.1568 C 0 0 0 0 0 0 0.6701 2.3463 -0.0464 C 0 0 0 0 0 0 -0.6978 2.1100 0.1928 C 0 0 0 0 0 0 -1.5279 3.1582 0.6359 C 0 0 0 0 0 0 -0.9895 4.4435 0.8404 C 0 0 0 0 0 0 0.3779 4.6803 0.6002 C 0 0 0 0 0 0 4.3846 4.5660 -1.9026 C 0 0 0 0 0 0 4.3513 5.8029 -1.6994 O 0 0 0 0 0 0 -2.2004 7.5784 -3.0861 O 0 0 0 0 0 0 -2.1854 7.3161 -1.6894 C 0 0 0 0 0 0 -2.3666 7.9833 -5.7212 O 0 0 0 0 0 0 -2.4676 8.2582 -7.1102 C 0 0 0 0 0 0 4.2372 4.6924 -6.3852 C 0 0 0 0 0 0 2.6595 2.7807 -7.4823 H 0 0 0 0 0 0 3.1541 2.1608 -5.9144 H 0 0 0 0 0 0 1.4770 2.6100 -6.1897 H 0 0 0 0 0 0 1.2334 4.8401 -7.3606 H 0 0 0 0 0 0 2.3138 6.1531 -7.0324 H 0 0 0 0 0 0 -0.3598 6.8255 -7.1881 H 0 0 0 0 0 0 -0.0318 6.1202 -2.2843 H 0 0 0 0 0 0 2.9667 5.6635 -2.1051 H 0 0 0 0 0 0 2.9886 4.8172 0.3728 H 0 0 0 0 0 0 3.2705 3.1047 0.3435 H 0 0 0 0 0 0 1.3028 1.5402 -0.3895 H 0 0 0 0 0 0 -1.1089 1.1231 0.0380 H 0 0 0 0 0 0 -2.5758 2.9744 0.8233 H 0 0 0 0 0 0 -1.6238 5.2465 1.1861 H 0 0 0 0 0 0 0.7873 5.6682 0.7560 H 0 0 0 0 0 0 -3.0563 7.7811 -1.2275 H 0 0 0 0 0 0 -2.2360 6.2461 -1.4817 H 0 0 0 0 0 0 -1.2985 7.7357 -1.2127 H 0 0 0 0 0 0 -1.6023 8.8153 -7.4721 H 0 0 0 0 0 0 -2.5801 7.3421 -7.6915 H 0 0 0 0 0 0 -3.3509 8.8711 -7.2903 H 0 0 0 0 0 0 4.5033 5.7049 -6.0776 H 0 0 0 0 0 0 4.9815 4.0236 -5.9485 H 0 0 0 0 0 0 4.3452 4.6370 -7.4689 H 0 0 0 0 0 0 2.8054 4.3205 -4.4668 N 0 3 0 0 0 0 3.6904 4.0333 -3.9923 H 0 0 0 0 0 0 4.9430 4.0116 -2.8683 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 52 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 52 1 54 -1 M END > ZINC03616577 > 12_R_11_21_14_13 > -92.669 > 5.69939e-05 > 1 > 12_R_11_21_14_13 > 12_R_11_21_14_13 > ZINC03616577-269 $$$$ ZINC03623695 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -8.9832 -6.5323 0.7243 C 0 0 0 0 0 0 -7.9771 -6.0720 -0.3377 C 0 0 0 0 0 0 -6.8028 -5.2877 0.2579 C 0 0 0 0 0 0 -5.9366 -4.9115 -0.8008 O 0 0 0 0 0 0 -4.8143 -4.1721 -0.4912 C 0 0 0 0 0 0 -3.9940 -3.7732 -1.5650 C 0 0 0 0 0 0 -2.8262 -3.0191 -1.3402 C 0 0 0 0 0 0 -2.4514 -2.6558 -0.0313 C 0 0 0 0 0 0 -3.2797 -3.0338 1.0470 C 0 0 0 0 0 0 -4.4465 -3.7907 0.8235 C 0 0 0 0 0 0 -1.1841 -1.8246 0.1972 C 0 0 1 0 0 0 -0.5483 -1.9775 -0.6769 H 0 0 0 0 0 0 -1.4830 -0.3103 0.3226 C 0 0 0 0 0 0 -1.8793 0.3638 -0.9940 C 0 0 0 0 0 0 -1.3584 -0.0560 -2.0504 O 0 0 0 0 0 0 -0.3407 -2.2374 1.3280 N 0 0 0 0 0 0 -0.0779 -3.4607 1.8077 C 0 0 0 0 0 0 -0.4049 -4.5157 1.2678 O 0 0 0 0 0 0 0.7576 -3.4713 3.0569 C 0 0 0 0 0 0 0.6117 -2.4709 4.0434 C 0 0 0 0 0 0 1.3946 -2.5048 5.2136 C 0 0 0 0 0 0 2.3338 -3.5394 5.4355 C 0 0 0 0 0 0 2.4610 -4.5484 4.4492 C 0 0 0 0 0 0 1.6782 -4.5155 3.2784 C 0 0 0 0 0 0 3.1710 -3.5387 6.7271 C 0 0 0 0 0 0 4.0029 -2.2430 6.8008 C 0 0 0 0 0 0 2.2334 -3.6159 7.9481 C 0 0 0 0 0 0 4.1499 -4.7301 6.8101 C 0 0 0 0 0 0 -8.5089 -7.1841 1.4585 H 0 0 0 0 0 0 -9.4094 -5.6811 1.2560 H 0 0 0 0 0 0 -9.8042 -7.0853 0.2678 H 0 0 0 0 0 0 -8.4847 -5.4507 -1.0764 H 0 0 0 0 0 0 -7.5930 -6.9386 -0.8769 H 0 0 0 0 0 0 -6.2690 -5.9092 0.9787 H 0 0 0 0 0 0 -7.1734 -4.4011 0.7753 H 0 0 0 0 0 0 -4.2666 -4.0376 -2.5751 H 0 0 0 0 0 0 -2.2215 -2.6958 -2.1769 H 0 0 0 0 0 0 -3.0144 -2.7432 2.0515 H 0 0 0 0 0 0 -5.0414 -4.0620 1.6803 H 0 0 0 0 0 0 -0.5958 0.2241 0.6587 H 0 0 0 0 0 0 -2.2612 -0.1316 1.0641 H 0 0 0 0 0 0 0.0847 -1.4781 1.8301 H 0 0 0 0 0 0 -0.1086 -1.6755 3.9154 H 0 0 0 0 0 0 1.2611 -1.7235 5.9464 H 0 0 0 0 0 0 3.1526 -5.3679 4.5619 H 0 0 0 0 0 0 1.7838 -5.2966 2.5381 H 0 0 0 0 0 0 3.3753 -1.3523 6.8266 H 0 0 0 0 0 0 4.6284 -2.2195 7.6935 H 0 0 0 0 0 0 4.6607 -2.1511 5.9357 H 0 0 0 0 0 0 1.6159 -4.5141 7.9104 H 0 0 0 0 0 0 2.7948 -3.6414 8.8823 H 0 0 0 0 0 0 1.5593 -2.7613 8.0030 H 0 0 0 0 0 0 4.8626 -4.7226 5.9844 H 0 0 0 0 0 0 4.7310 -4.7024 7.7322 H 0 0 0 0 0 0 3.6233 -5.6850 6.7947 H 0 0 0 0 0 0 -2.6416 1.3494 -0.9018 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 56 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03623695 > 11_R_16_8_13_12 > -14.2888 > 9.01319e-05 > 1 > 11_R_16_8_13_12 > 11_R_16_8_13_12 > ZINC03623695-270 $$$$ ZINC03634280 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -6.0945 0.9615 -3.3400 C 0 0 0 0 0 0 -4.6063 1.1921 -3.0556 C 0 0 0 0 0 0 -4.3790 2.2132 -1.9295 C 0 0 0 0 0 0 -2.9935 2.4420 -1.7259 O 0 0 0 0 0 0 -2.3009 1.7031 -0.8373 C 0 0 0 0 0 0 -2.7474 0.6545 -0.3629 O 0 0 0 0 0 0 -0.9488 2.2324 -0.5904 C 0 0 0 0 0 0 0.2297 1.3985 -0.4757 C 0 0 0 0 0 0 1.3767 2.1446 -0.3093 C 0 0 0 0 0 0 1.0307 3.8428 -0.2508 S 0 0 0 0 0 0 -0.6876 3.5890 -0.4525 C 0 0 0 0 0 0 -1.5979 4.6084 -0.4471 N 0 0 0 0 0 0 -1.4314 5.9401 -0.3710 C 0 0 0 0 0 0 -0.3295 6.4961 -0.3493 O 0 0 0 0 0 0 -2.7260 6.7950 -0.4205 C 0 0 2 0 0 0 -3.2803 6.4329 -1.2877 H 0 0 0 0 0 0 -2.4409 8.3036 -0.6632 C 0 0 0 0 0 0 -2.0410 9.0394 0.6084 C 0 0 0 0 0 0 -2.2684 8.5570 1.8433 C 0 0 0 0 0 0 -2.9594 7.2287 2.1080 C 0 0 0 0 0 0 -3.6420 6.6672 0.8366 C 0 0 2 0 0 0 -4.5230 7.2803 0.6486 H 0 0 0 0 0 0 -4.2183 5.2573 1.0637 C 0 0 0 0 0 0 -4.2438 4.4826 0.0805 O 0 0 0 0 0 0 2.8049 1.7024 -0.2364 C 0 0 0 0 0 0 3.1409 0.6117 -1.2604 C 0 0 0 0 0 0 2.7112 -0.7959 -0.8162 C 0 0 0 0 0 0 1.4209 -0.8479 0.0221 C 0 0 0 0 0 0 0.2138 -0.1158 -0.5887 C 0 0 0 0 0 0 -6.6061 0.5856 -2.4533 H 0 0 0 0 0 0 -6.5837 1.8894 -3.6382 H 0 0 0 0 0 0 -6.2326 0.2354 -4.1408 H 0 0 0 0 0 0 -4.1110 1.5403 -3.9621 H 0 0 0 0 0 0 -4.1387 0.2441 -2.7882 H 0 0 0 0 0 0 -4.8604 1.8948 -1.0029 H 0 0 0 0 0 0 -4.8367 3.1657 -2.1974 H 0 0 0 0 0 0 -2.5950 4.3489 -0.3973 H 0 0 0 0 0 0 -1.6529 8.4283 -1.4069 H 0 0 0 0 0 0 -3.3267 8.7877 -1.0732 H 0 0 0 0 0 0 -1.5538 9.9945 0.4848 H 0 0 0 0 0 0 -1.9430 9.1124 2.7099 H 0 0 0 0 0 0 -2.2260 6.5180 2.4915 H 0 0 0 0 0 0 -3.7039 7.3617 2.8938 H 0 0 0 0 0 0 3.0525 1.3823 0.7759 H 0 0 0 0 0 0 3.4451 2.5633 -0.4333 H 0 0 0 0 0 0 4.2167 0.6001 -1.4377 H 0 0 0 0 0 0 2.6849 0.8658 -2.2187 H 0 0 0 0 0 0 3.5129 -1.2415 -0.2263 H 0 0 0 0 0 0 2.6046 -1.4277 -1.6986 H 0 0 0 0 0 0 1.5963 -0.4773 1.0329 H 0 0 0 0 0 0 1.1555 -1.8982 0.1466 H 0 0 0 0 0 0 -0.6526 -0.5123 -0.0632 H 0 0 0 0 0 0 0.0879 -0.4119 -1.6303 H 0 0 0 0 0 0 -4.6324 4.9701 2.2048 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03634280 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > -3.40511 > 9.04052e-05 > 1 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > ZINC03634280-271 $$$$ ZINC03634298 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.4256 2.6301 0.6506 C 0 0 0 0 0 0 0.1176 1.8648 0.4029 C 0 0 1 0 0 0 0.3665 0.9219 -0.0870 H 0 0 0 0 0 0 -0.5949 1.5094 1.7270 C 0 0 0 0 0 0 -1.8788 0.6811 1.5126 C 0 0 0 0 0 0 -2.7210 1.2021 0.3776 C 0 0 0 0 0 0 -2.2097 2.0813 -0.5397 C 0 0 0 0 0 0 -3.3744 2.4865 -1.7632 S 0 0 0 0 0 0 -4.5977 1.4728 -1.0216 C 0 0 0 0 0 0 -4.0779 0.8325 0.0886 C 0 0 0 0 0 0 -4.8311 -0.1398 0.8768 C 0 0 0 0 0 0 -5.0142 -0.0587 2.0944 O 0 0 0 0 0 0 -5.1928 -1.2056 0.1296 O 0 0 0 0 0 0 -6.1056 -2.1866 0.6035 C 0 0 0 0 0 0 -6.5450 -2.9954 -0.6244 C 0 0 0 0 0 0 -5.4634 -3.1194 1.6483 C 0 0 0 0 0 0 -5.8809 1.4272 -1.4697 N 0 0 0 0 0 0 -6.3547 1.5579 -2.7143 C 0 0 0 0 0 0 -5.6291 1.5729 -3.7134 O 0 0 0 0 0 0 -7.8889 1.7342 -2.8565 C 0 0 1 0 0 0 -8.1721 2.5080 -2.1411 H 0 0 0 0 0 0 -8.2303 2.2786 -4.2697 C 0 0 0 0 0 0 -9.7340 2.4963 -4.4782 C 0 0 0 0 0 0 -10.4936 1.1864 -4.2531 C 0 0 0 0 0 0 -10.2372 0.6565 -2.8366 C 0 0 0 0 0 0 -8.7330 0.4548 -2.5243 C 0 0 2 0 0 0 -8.3588 -0.3677 -3.1343 H 0 0 0 0 0 0 -8.6357 -0.0059 -1.0543 C 0 0 0 0 0 0 -8.0788 0.7446 -0.2212 O 0 0 0 0 0 0 -0.8262 2.6401 -0.5412 C 0 0 0 0 0 0 1.2404 3.5799 1.1534 H 0 0 0 0 0 0 2.1083 2.0510 1.2727 H 0 0 0 0 0 0 1.9369 2.8444 -0.2883 H 0 0 0 0 0 0 0.0761 0.9763 2.4009 H 0 0 0 0 0 0 -0.8642 2.4373 2.2337 H 0 0 0 0 0 0 -2.4499 0.6633 2.4415 H 0 0 0 0 0 0 -1.6064 -0.3543 1.3061 H 0 0 0 0 0 0 -6.9767 -1.6853 1.0303 H 0 0 0 0 0 0 -5.7183 -3.5615 -1.0516 H 0 0 0 0 0 0 -7.3451 -3.6893 -0.3678 H 0 0 0 0 0 0 -6.9287 -2.3387 -1.4049 H 0 0 0 0 0 0 -4.5667 -3.5965 1.2538 H 0 0 0 0 0 0 -5.1879 -2.5818 2.5548 H 0 0 0 0 0 0 -6.1619 -3.9030 1.9411 H 0 0 0 0 0 0 -6.6333 1.2101 -0.7914 H 0 0 0 0 0 0 -7.6992 3.2157 -4.4418 H 0 0 0 0 0 0 -7.8681 1.5809 -5.0267 H 0 0 0 0 0 0 -9.9198 2.8673 -5.4863 H 0 0 0 0 0 0 -10.0964 3.2603 -3.7893 H 0 0 0 0 0 0 -10.1796 0.4415 -4.9853 H 0 0 0 0 0 0 -11.5624 1.3413 -4.4020 H 0 0 0 0 0 0 -10.7686 -0.2868 -2.6990 H 0 0 0 0 0 0 -10.6650 1.3481 -2.1088 H 0 0 0 0 0 0 -0.8811 3.6846 -0.2328 H 0 0 0 0 0 0 -0.4261 2.6402 -1.5557 H 0 0 0 0 0 0 -9.1363 -1.1150 -0.7777 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03634298 > 2_S_30_4_1_3 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > -4.9936 > 0.000101061 > 1 > 2_S_30_4_1_3 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > 2_S_30_4_1_3 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > ZINC03634298-272 $$$$ ZINC03634380 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -1.8663 5.9526 -4.0613 C 0 0 0 0 0 0 -1.5835 4.7772 -3.3221 O 0 0 0 0 0 0 -2.4289 3.7343 -3.3922 C 0 0 0 0 0 0 -3.4653 3.7834 -4.0582 O 0 0 0 0 0 0 -1.9818 2.5492 -2.6400 C 0 0 0 0 0 0 -1.2113 2.5673 -1.4137 C 0 0 0 0 0 0 -0.9431 1.2985 -0.9492 C 0 0 0 0 0 0 -1.6515 0.0810 -1.9608 S 0 0 0 0 0 0 -2.2968 1.2692 -3.0702 C 0 0 0 0 0 0 -3.0146 0.9422 -4.1829 N 0 0 0 0 0 0 -3.1304 -0.2303 -4.8286 C 0 0 0 0 0 0 -2.6082 -1.2875 -4.4759 O 0 0 0 0 0 0 -3.9902 -0.1813 -6.0821 C 0 0 0 0 0 0 -3.2312 0.4835 -7.2485 C 0 0 0 0 0 0 -4.1355 0.7728 -8.4413 C 0 0 0 0 0 0 -5.3167 0.3650 -8.4050 O 0 0 0 0 0 0 -0.1844 0.8841 0.2725 C 0 0 0 0 0 0 -0.9984 1.0116 1.5768 C 0 0 0 0 0 0 -0.1758 1.3315 2.8468 C 0 0 0 0 0 0 -0.0249 2.8399 3.1491 C 0 0 0 0 0 0 1.1067 3.5349 2.3714 C 0 0 0 0 0 0 0.8942 5.0438 2.1670 C 0 0 0 0 0 0 1.7263 5.6030 0.9961 C 0 0 0 0 0 0 1.0102 5.6538 -0.3744 C 0 0 0 0 0 0 0.6337 4.3022 -1.0237 C 0 0 0 0 0 0 -0.7799 3.8048 -0.6562 C 0 0 0 0 0 0 -1.9149 5.7364 -5.1296 H 0 0 0 0 0 0 -2.8171 6.3881 -3.7511 H 0 0 0 0 0 0 -1.0822 6.6915 -3.8983 H 0 0 0 0 0 0 -3.4858 1.7084 -4.6478 H 0 0 0 0 0 0 -4.2876 -1.1920 -6.3634 H 0 0 0 0 0 0 -4.9118 0.3598 -5.8624 H 0 0 0 0 0 0 -2.7856 1.4293 -6.9419 H 0 0 0 0 0 0 -2.4183 -0.1587 -7.5859 H 0 0 0 0 0 0 0.1310 -0.1546 0.1653 H 0 0 0 0 0 0 0.7501 1.4311 0.3038 H 0 0 0 0 0 0 -1.7751 1.7681 1.4620 H 0 0 0 0 0 0 -1.5466 0.0792 1.7187 H 0 0 0 0 0 0 0.7945 0.8337 2.8227 H 0 0 0 0 0 0 -0.7071 0.8892 3.6906 H 0 0 0 0 0 0 0.1626 2.9766 4.2149 H 0 0 0 0 0 0 -0.9787 3.3338 2.9605 H 0 0 0 0 0 0 1.2124 3.0851 1.3964 H 0 0 0 0 0 0 2.0627 3.3531 2.8640 H 0 0 0 0 0 0 1.1677 5.5566 3.0901 H 0 0 0 0 0 0 -0.1581 5.2769 2.0014 H 0 0 0 0 0 0 2.6704 5.0632 0.9092 H 0 0 0 0 0 0 2.0059 6.6268 1.2484 H 0 0 0 0 0 0 1.6847 6.1657 -1.0622 H 0 0 0 0 0 0 0.1311 6.2965 -0.3137 H 0 0 0 0 0 0 1.3864 3.5444 -0.8087 H 0 0 0 0 0 0 0.6707 4.4319 -2.1054 H 0 0 0 0 0 0 -1.5005 4.6076 -0.8076 H 0 0 0 0 0 0 -0.8329 3.6172 0.4119 H 0 0 0 0 0 0 -3.6211 1.4296 -9.3698 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 55 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC03634380 > -10.2997 > 5.54552e-05 > 1 > ZINC03634380-273 $$$$ ZINC03634505 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -10.7959 3.3249 2.3732 C 0 0 0 0 0 0 -9.7835 2.4211 3.0444 C 0 0 0 0 0 0 -10.0332 1.0382 3.1580 C 0 0 0 0 0 0 -9.0826 0.1951 3.7656 C 0 0 0 0 0 0 -7.8735 0.7278 4.2610 C 0 0 0 0 0 0 -7.6282 2.1126 4.1494 C 0 0 0 0 0 0 -8.5776 2.9560 3.5415 C 0 0 0 0 0 0 -6.8431 -0.1821 4.9134 C 0 0 0 0 0 0 -5.5307 -0.0582 4.2991 N 0 0 0 0 0 0 -5.0865 -0.5434 3.0792 C 0 0 0 0 0 0 -3.7849 -0.1548 2.9912 C 0 0 0 0 0 0 -3.4858 0.5567 4.1859 C 0 0 0 0 0 0 -4.5539 0.6058 4.9715 N 0 0 0 0 0 0 -2.2028 1.1780 4.6498 C 0 0 0 0 0 0 -2.9400 -0.4896 1.9095 N 0 0 0 0 0 0 -2.0724 0.2991 1.2685 C 0 0 0 0 0 0 -1.7413 1.4149 1.6782 O 0 0 0 0 0 0 -1.4186 -0.3021 0.0009 C 0 0 2 0 0 0 -1.0925 -1.3076 0.2716 H 0 0 0 0 0 0 -0.1501 0.4955 -0.3972 C 0 0 0 0 0 0 0.5417 -0.0875 -1.6381 C 0 0 0 0 0 0 -0.4278 -0.1332 -2.8251 C 0 0 0 0 0 0 -1.6761 -0.9562 -2.4753 C 0 0 0 0 0 0 -2.3983 -0.4280 -1.2146 C 0 0 1 0 0 0 -2.8007 0.5619 -1.4327 H 0 0 0 0 0 0 -3.6060 -1.3479 -0.9477 C 0 0 0 0 0 0 -3.5031 -2.2082 -0.0420 O 0 0 0 0 0 0 -5.9210 -1.3164 2.1080 C 0 0 0 0 0 0 -11.8080 2.9421 2.5048 H 0 0 0 0 0 0 -10.7571 4.3306 2.7923 H 0 0 0 0 0 0 -10.5872 3.3887 1.3049 H 0 0 0 0 0 0 -10.9486 0.6158 2.7705 H 0 0 0 0 0 0 -9.2814 -0.8641 3.8385 H 0 0 0 0 0 0 -6.6981 2.5245 4.5170 H 0 0 0 0 0 0 -8.3669 4.0114 3.4496 H 0 0 0 0 0 0 -7.1533 -1.2254 4.8543 H 0 0 0 0 0 0 -6.7697 0.0653 5.9731 H 0 0 0 0 0 0 -2.1020 2.1889 4.2561 H 0 0 0 0 0 0 -2.1544 1.2318 5.7367 H 0 0 0 0 0 0 -1.3456 0.6007 4.3050 H 0 0 0 0 0 0 -3.2162 -1.2972 1.3267 H 0 0 0 0 0 0 -0.4197 1.5344 -0.5945 H 0 0 0 0 0 0 0.5511 0.5160 0.4380 H 0 0 0 0 0 0 1.4153 0.5125 -1.8929 H 0 0 0 0 0 0 0.9042 -1.0925 -1.4186 H 0 0 0 0 0 0 -0.7249 0.8794 -3.1009 H 0 0 0 0 0 0 0.0659 -0.5624 -3.6971 H 0 0 0 0 0 0 -1.3951 -1.9990 -2.3187 H 0 0 0 0 0 0 -2.3688 -0.9545 -3.3187 H 0 0 0 0 0 0 -5.5228 -2.3226 1.9769 H 0 0 0 0 0 0 -6.9602 -1.3956 2.4191 H 0 0 0 0 0 0 -5.9024 -0.8368 1.1282 H 0 0 0 0 0 0 -4.6225 -1.1714 -1.6476 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03634505 > 18_R_16_24_20_19 > 24_R_26_18_23_25 > -29.3208 > 5.96308e-05 > 1 > 18_R_16_24_20_19 > 24_R_26_18_23_25 > 18_R_16_24_20_19 > 24_R_26_18_23_25 > ZINC03634505-274 $$$$ ZINC03634507 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.4833 8.8542 -4.8622 C 0 0 0 0 0 0 3.9119 8.3860 -3.5405 C 0 0 0 0 0 0 2.5548 8.0153 -3.4492 C 0 0 0 0 0 0 2.0241 7.5722 -2.2228 C 0 0 0 0 0 0 2.8461 7.4896 -1.0789 C 0 0 0 0 0 0 4.2035 7.8642 -1.1720 C 0 0 0 0 0 0 4.7349 8.3088 -2.3983 C 0 0 0 0 0 0 2.2730 7.0084 0.2471 C 0 0 0 0 0 0 1.5515 5.7517 0.1194 N 0 0 0 0 0 0 2.0546 4.4695 -0.0471 C 0 0 0 0 0 0 0.9525 3.6623 -0.0744 C 0 0 0 0 0 0 -0.1783 4.5079 0.0412 C 0 0 0 0 0 0 0.1944 5.7741 0.1642 N 0 0 0 0 0 0 -1.6295 4.1278 0.0545 C 0 0 0 0 0 0 0.8715 2.2601 -0.2324 N 0 0 0 0 0 0 1.5837 1.3239 0.4038 C 0 0 0 0 0 0 2.5810 1.5782 1.0857 O 0 0 0 0 0 0 1.1427 -0.1404 0.1697 C 0 0 1 0 0 0 0.9618 -0.2400 -0.9018 H 0 0 0 0 0 0 2.2819 -1.1273 0.5318 C 0 0 0 0 0 0 1.8851 -2.5904 0.2852 C 0 0 0 0 0 0 0.6226 -2.9494 1.0785 C 0 0 0 0 0 0 -0.5367 -2.0118 0.7101 C 0 0 0 0 0 0 -0.1783 -0.5225 0.9164 C 0 0 2 0 0 0 -0.0332 -0.3430 1.9822 H 0 0 0 0 0 0 -1.3955 0.3189 0.4868 C 0 0 0 0 0 0 -1.3644 0.8652 -0.6407 O 0 0 0 0 0 0 3.5139 4.1701 -0.1678 C 0 0 0 0 0 0 5.3175 9.5385 -4.7064 H 0 0 0 0 0 0 4.8396 8.0005 -5.4388 H 0 0 0 0 0 0 3.7257 9.3741 -5.4491 H 0 0 0 0 0 0 1.9133 8.0626 -4.3171 H 0 0 0 0 0 0 0.9835 7.2829 -2.1590 H 0 0 0 0 0 0 4.8437 7.8071 -0.3040 H 0 0 0 0 0 0 5.7771 8.5862 -2.4576 H 0 0 0 0 0 0 1.6007 7.7707 0.6429 H 0 0 0 0 0 0 3.0649 6.8728 0.9837 H 0 0 0 0 0 0 -1.8373 3.4243 0.8617 H 0 0 0 0 0 0 -2.2767 4.9936 0.1872 H 0 0 0 0 0 0 -1.9093 3.6334 -0.8758 H 0 0 0 0 0 0 -0.0237 1.8777 -0.5794 H 0 0 0 0 0 0 3.1763 -0.8869 -0.0442 H 0 0 0 0 0 0 2.5522 -1.0033 1.5817 H 0 0 0 0 0 0 2.7045 -3.2508 0.5693 H 0 0 0 0 0 0 1.7091 -2.7487 -0.7795 H 0 0 0 0 0 0 0.8235 -2.8766 2.1480 H 0 0 0 0 0 0 0.3381 -3.9836 0.8838 H 0 0 0 0 0 0 -1.4172 -2.2597 1.3052 H 0 0 0 0 0 0 -0.8217 -2.1726 -0.3310 H 0 0 0 0 0 0 4.0458 4.9623 -0.6913 H 0 0 0 0 0 0 3.9596 4.0416 0.8179 H 0 0 0 0 0 0 3.6699 3.2486 -0.7278 H 0 0 0 0 0 0 -2.3372 0.4130 1.2984 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03634507 > 18_S_16_24_20_19 > 24_S_26_18_23_25 > -29.0617 > 9.69149e-05 > 1 > 18_S_16_24_20_19 > 24_S_26_18_23_25 > 18_S_16_24_20_19 > 24_S_26_18_23_25 > ZINC03634507-275 $$$$ ZINC03634533 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -10.2414 -2.5028 8.4601 C 0 0 0 0 0 0 -8.9908 -1.8826 7.8651 C 0 0 0 0 0 0 -9.1167 -0.8846 6.8758 C 0 0 0 0 0 0 -7.9713 -0.3017 6.3023 C 0 0 0 0 0 0 -6.6867 -0.7143 6.7083 C 0 0 0 0 0 0 -6.5590 -1.7050 7.7017 C 0 0 0 0 0 0 -7.7022 -2.2956 8.2814 C 0 0 0 0 0 0 -7.5277 -3.3732 9.3357 C 0 0 0 0 0 0 -5.4892 -0.0994 6.1322 C 0 0 0 0 0 0 -4.6099 0.6629 6.8520 C 0 0 0 0 0 0 -3.3256 1.2799 5.8698 S 0 0 0 0 0 0 -3.9536 0.4871 4.4367 C 0 0 0 0 0 0 -5.1138 -0.2127 4.7429 C 0 0 0 0 0 0 -5.8725 -0.9989 3.7575 C 0 0 0 0 0 0 -6.3979 -2.0922 3.9871 O 0 0 0 0 0 0 -6.0014 -0.3703 2.5784 O 0 0 0 0 0 0 -6.5666 -1.0583 1.4757 C 0 0 0 0 0 0 -3.3079 0.5373 3.2379 N 0 0 0 0 0 0 -2.4778 1.4738 2.7492 C 0 0 0 0 0 0 -2.1443 2.5040 3.3400 O 0 0 0 0 0 0 -1.9462 1.1671 1.3447 C 0 0 2 0 0 0 -1.3930 0.2299 1.4319 H 0 0 0 0 0 0 -1.0292 2.2325 0.6847 C 0 0 1 0 0 0 -0.4121 2.7911 1.3894 H 0 0 0 0 0 0 -0.2223 1.5506 -0.4370 C 0 0 0 0 0 0 -1.2993 1.2688 -1.5035 C 0 0 0 0 0 0 -2.5756 1.8800 -0.8818 C 0 0 2 0 0 0 -3.3527 2.1126 -1.6104 H 0 0 0 0 0 0 -1.9995 3.0834 -0.1357 C 0 0 0 0 0 0 -3.1023 1.0561 0.3171 C 0 0 1 0 0 0 -4.0031 1.5464 0.6903 H 0 0 0 0 0 0 -3.5129 -0.3955 0.0467 C 0 0 0 0 0 0 -3.4780 -1.1657 1.0347 O 0 0 0 0 0 0 -10.2618 -3.5752 8.2659 H 0 0 0 0 0 0 -10.2717 -2.3420 9.5377 H 0 0 0 0 0 0 -11.1437 -2.0679 8.0301 H 0 0 0 0 0 0 -10.0923 -0.5617 6.5438 H 0 0 0 0 0 0 -8.0759 0.4606 5.5440 H 0 0 0 0 0 0 -5.5701 -2.0171 8.0045 H 0 0 0 0 0 0 -7.9810 -4.3068 9.0024 H 0 0 0 0 0 0 -6.4734 -3.5668 9.5344 H 0 0 0 0 0 0 -7.9961 -3.0713 10.2723 H 0 0 0 0 0 0 -4.6530 0.9120 7.9000 H 0 0 0 0 0 0 -6.5294 -0.4280 0.5873 H 0 0 0 0 0 0 -6.0084 -1.9709 1.2612 H 0 0 0 0 0 0 -7.6064 -1.3216 1.6700 H 0 0 0 0 0 0 -3.5143 -0.1987 2.5469 H 0 0 0 0 0 0 0.2759 0.6403 -0.1016 H 0 0 0 0 0 0 0.5407 2.2230 -0.8300 H 0 0 0 0 0 0 -1.0516 1.7634 -2.4427 H 0 0 0 0 0 0 -1.4107 0.2041 -1.7140 H 0 0 0 0 0 0 -1.5026 3.8022 -0.7890 H 0 0 0 0 0 0 -2.7338 3.6089 0.4779 H 0 0 0 0 0 0 -3.9470 -0.6886 -1.0861 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC03634533 > 21_R_19_30_23_22 > 23_S_21_29_25_24 > 27_R_30_29_26_28 > 30_R_32_21_27_31 > 28.1673 > 6.67364e-05 > 1 > 21_R_19_30_23_22 > 23_S_21_29_25_24 > 27_R_30_29_26_28 > 30_R_32_21_27_31 > 21_R_19_30_23_22 > 23_S_21_29_25_24 > 27_R_30_29_26_28 > 30_R_32_21_27_31 > ZINC03634533-276 $$$$ ZINC03634710 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.7928 0.9421 -8.2248 C 0 0 0 0 0 0 -0.8267 2.4654 -8.0752 C 0 0 0 0 0 0 -1.3083 2.7907 -6.7848 O 0 0 0 0 0 0 -1.3905 4.0803 -6.4036 C 0 0 0 0 0 0 -1.1008 5.0225 -7.1493 O 0 0 0 0 0 0 -1.8734 4.2575 -4.9954 C 0 0 0 0 0 0 -2.1726 3.1178 -4.2070 C 0 0 0 0 0 0 -2.6144 3.2477 -2.8788 C 0 0 0 0 0 0 -2.7488 4.5221 -2.2977 C 0 0 0 0 0 0 -2.4608 5.6657 -3.0689 C 0 0 0 0 0 0 -2.0319 5.5454 -4.4062 C 0 0 0 0 0 0 -1.7734 6.7031 -5.0906 O 0 0 0 0 0 0 -3.1534 4.6591 -0.9459 N 0 0 0 0 0 0 -2.4643 4.1596 0.1597 C 0 0 0 0 0 0 -3.1486 4.5366 1.2813 C 0 0 0 0 0 0 -4.2860 5.2833 0.8741 C 0 0 0 0 0 0 -4.2863 5.3343 -0.4913 C 0 0 0 0 0 0 -5.2414 5.9646 -1.3988 C 0 0 0 0 0 0 -5.5801 7.3221 -1.2310 C 0 0 0 0 0 0 -6.5003 7.9476 -2.0949 C 0 0 0 0 0 0 -7.1074 7.2167 -3.1460 C 0 0 0 0 0 0 -6.7754 5.8571 -3.3034 C 0 0 0 0 0 0 -5.8544 5.2353 -2.4388 C 0 0 0 0 0 0 -8.0158 7.7467 -4.0366 O 0 0 0 0 0 0 -8.3080 9.1326 -3.9446 C 0 0 0 0 0 0 -1.2027 3.3505 0.0425 C 0 0 0 0 0 0 -1.4500 1.8338 0.1386 C 0 0 0 0 0 0 -0.4230 1.0666 -0.6859 C 0 0 0 0 0 0 0.7721 1.1633 -0.3349 O 0 0 0 0 0 0 -0.1414 0.4920 -7.4746 H 0 0 0 0 0 0 -1.7880 0.5143 -8.1014 H 0 0 0 0 0 0 -0.4214 0.6544 -9.2080 H 0 0 0 0 0 0 -1.4739 2.9068 -8.8344 H 0 0 0 0 0 0 0.1736 2.8789 -8.2122 H 0 0 0 0 0 0 -2.0491 2.1147 -4.5900 H 0 0 0 0 0 0 -2.8142 2.3568 -2.3011 H 0 0 0 0 0 0 -2.5659 6.6442 -2.6247 H 0 0 0 0 0 0 -1.4515 6.5210 -5.9669 H 0 0 0 0 0 0 -2.8559 4.2917 2.2917 H 0 0 0 0 0 0 -5.0375 5.7228 1.5121 H 0 0 0 0 0 0 -5.1192 7.8895 -0.4360 H 0 0 0 0 0 0 -6.7204 8.9901 -1.9286 H 0 0 0 0 0 0 -7.2290 5.2845 -4.0984 H 0 0 0 0 0 0 -5.6110 4.1913 -2.5757 H 0 0 0 0 0 0 -9.0096 9.4051 -4.7328 H 0 0 0 0 0 0 -8.7733 9.3785 -2.9893 H 0 0 0 0 0 0 -7.4107 9.7388 -4.0776 H 0 0 0 0 0 0 -0.5083 3.6367 0.8321 H 0 0 0 0 0 0 -0.6790 3.5966 -0.8826 H 0 0 0 0 0 0 -2.4380 1.5792 -0.2420 H 0 0 0 0 0 0 -1.4212 1.4975 1.1738 H 0 0 0 0 0 0 -0.8514 0.4182 -1.6653 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC03634710 > 9.13859 > 5.70437e-05 > 1 > ZINC03634710-277 $$$$ ZINC03638832 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.9395 3.5682 1.5981 C 0 0 0 0 0 0 2.7499 2.3824 1.0323 C 0 0 0 0 0 0 3.8892 2.0805 2.0382 C 0 0 0 0 0 0 4.5490 0.7229 1.7881 C 0 0 0 0 0 0 3.5228 -0.4051 1.9326 C 0 0 0 0 0 0 2.1934 -0.0930 1.2626 C 0 0 0 0 0 0 1.8500 1.1476 0.8288 C 0 0 0 0 0 0 0.5093 1.4000 0.1271 C 0 0 0 0 0 0 -0.1408 0.1192 -0.4513 C 0 0 2 0 0 0 -1.1741 0.3627 -0.7028 H 0 0 0 0 0 0 -0.1517 -0.9381 0.6847 C 0 0 2 0 0 0 -0.6406 -0.4795 1.5440 H 0 0 0 0 0 0 1.2815 -1.3072 1.1184 C 0 0 0 0 0 0 -1.0022 -2.1880 0.4053 C 0 0 0 0 0 0 -1.7520 -2.1814 -0.5974 O 0 0 0 0 0 0 0.5198 -0.3261 -1.7834 C 0 0 0 0 0 0 1.5427 0.2347 -2.1893 O 0 0 0 0 0 0 -0.1029 -1.2885 -2.4804 N 0 0 0 0 0 0 0.1760 -1.7520 -3.8015 C 0 0 0 0 0 0 0.5234 -0.8080 -4.8003 C 0 0 0 0 0 0 0.7040 -1.1953 -6.1398 C 0 0 0 0 0 0 0.5210 -2.5370 -6.5103 C 0 0 0 0 0 0 0.1711 -3.4870 -5.5341 C 0 0 0 0 0 0 0.0085 -3.1202 -4.1768 C 0 0 0 0 0 0 -0.3187 -4.2282 -3.2293 C 0 0 0 0 0 0 -1.0057 -5.2051 -3.5461 O 0 0 0 0 0 0 0.3149 -4.1124 -2.0577 O 0 0 0 0 0 0 0.0475 -5.0483 -1.0289 C 0 0 0 0 0 0 3.3599 2.7981 -0.3237 C 0 0 0 0 0 0 2.5855 4.4162 1.8257 H 0 0 0 0 0 0 1.1858 3.9228 0.8950 H 0 0 0 0 0 0 1.4239 3.2896 2.5180 H 0 0 0 0 0 0 3.4910 2.0795 3.0543 H 0 0 0 0 0 0 4.6409 2.8702 2.0136 H 0 0 0 0 0 0 5.3732 0.5652 2.4837 H 0 0 0 0 0 0 4.9825 0.6976 0.7882 H 0 0 0 0 0 0 3.3252 -0.6028 2.9864 H 0 0 0 0 0 0 3.9299 -1.3245 1.5102 H 0 0 0 0 0 0 0.6333 2.1293 -0.6721 H 0 0 0 0 0 0 -0.1708 1.8551 0.8464 H 0 0 0 0 0 0 1.2409 -1.8402 2.0691 H 0 0 0 0 0 0 1.7248 -1.9954 0.3973 H 0 0 0 0 0 0 -0.8238 -1.7759 -1.9218 H 0 0 0 0 0 0 0.6383 0.2353 -4.5450 H 0 0 0 0 0 0 0.9693 -0.4565 -6.8809 H 0 0 0 0 0 0 0.6488 -2.8391 -7.5391 H 0 0 0 0 0 0 0.0380 -4.5184 -5.8285 H 0 0 0 0 0 0 -1.0053 -5.0165 -0.7442 H 0 0 0 0 0 0 0.2942 -6.0619 -1.3453 H 0 0 0 0 0 0 0.6428 -4.8097 -0.1479 H 0 0 0 0 0 0 3.8709 1.9623 -0.8029 H 0 0 0 0 0 0 2.6003 3.1397 -1.0261 H 0 0 0 0 0 0 4.0802 3.6080 -0.2110 H 0 0 0 0 0 0 -0.8842 -3.1480 1.1946 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 54 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03638832 > 9_R_16_11_8_10 > 11_S_14_9_13_12 > -15.6737 > 0.000119427 > 1 > 9_R_16_11_8_10 > 11_S_14_9_13_12 > 9_R_16_11_8_10 > 11_S_14_9_13_12 > ZINC03638832-278 $$$$ ZINC03638833 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.2636 -6.7335 3.2078 C 0 0 0 0 0 0 2.9204 -7.1063 2.5472 C 0 0 0 0 0 0 2.9057 -8.6211 2.2184 C 0 0 0 0 0 0 3.7064 -8.9658 0.9639 C 0 0 0 0 0 0 3.1244 -8.2386 -0.2503 C 0 0 0 0 0 0 2.8335 -6.7704 0.0239 C 0 0 0 0 0 0 2.7290 -6.2534 1.2721 C 0 0 0 0 0 0 2.4701 -4.7609 1.4860 C 0 0 0 0 0 0 1.9263 -3.9998 0.2487 C 0 0 2 0 0 0 0.8941 -4.3217 0.1012 H 0 0 0 0 0 0 2.7171 -4.4147 -1.0210 C 0 0 1 0 0 0 3.7586 -4.1220 -0.8848 H 0 0 0 0 0 0 2.6458 -5.9406 -1.2364 C 0 0 0 0 0 0 2.2263 -3.7596 -2.3207 C 0 0 0 0 0 0 1.0455 -3.3425 -2.3624 O 0 0 0 0 0 0 1.8587 -2.4777 0.5422 C 0 0 0 0 0 0 2.4681 -2.0057 1.5073 O 0 0 0 0 0 0 1.0701 -1.7321 -0.2472 N 0 0 0 0 0 0 0.6197 -0.3920 -0.0442 C 0 0 0 0 0 0 0.2754 0.0258 1.2661 C 0 0 0 0 0 0 -0.2795 1.2955 1.5054 C 0 0 0 0 0 0 -0.5198 2.1677 0.4317 C 0 0 0 0 0 0 -0.1890 1.7692 -0.8758 C 0 0 0 0 0 0 0.3934 0.5054 -1.1320 C 0 0 0 0 0 0 0.7455 0.2172 -2.5534 C 0 0 0 0 0 0 0.0601 0.5959 -3.5091 O 0 0 0 0 0 0 1.9390 -0.3697 -2.6754 O 0 0 0 0 0 0 2.3840 -0.7820 -3.9551 C 0 0 0 0 0 0 1.7878 -6.8698 3.5709 C 0 0 0 0 0 0 4.2704 -5.6963 3.5440 H 0 0 0 0 0 0 4.4701 -7.3558 4.0785 H 0 0 0 0 0 0 5.0959 -6.8484 2.5131 H 0 0 0 0 0 0 1.8774 -8.9505 2.0589 H 0 0 0 0 0 0 3.2747 -9.2007 3.0654 H 0 0 0 0 0 0 3.6985 -10.0420 0.7905 H 0 0 0 0 0 0 4.7507 -8.6826 1.0974 H 0 0 0 0 0 0 2.1941 -8.7101 -0.5685 H 0 0 0 0 0 0 3.8213 -8.3241 -1.0847 H 0 0 0 0 0 0 3.4149 -4.3222 1.8080 H 0 0 0 0 0 0 1.7607 -4.6012 2.2944 H 0 0 0 0 0 0 3.4055 -6.2152 -1.9695 H 0 0 0 0 0 0 1.6848 -6.2160 -1.6744 H 0 0 0 0 0 0 0.8618 -2.2012 -1.1443 H 0 0 0 0 0 0 0.4205 -0.6396 2.1045 H 0 0 0 0 0 0 -0.5319 1.5895 2.5131 H 0 0 0 0 0 0 -0.9547 3.1403 0.6082 H 0 0 0 0 0 0 -0.3708 2.4493 -1.6959 H 0 0 0 0 0 0 2.4277 0.0590 -4.6473 H 0 0 0 0 0 0 3.3816 -1.2135 -3.8783 H 0 0 0 0 0 0 1.7181 -1.5414 -4.3675 H 0 0 0 0 0 0 0.8067 -6.9606 3.1028 H 0 0 0 0 0 0 1.8320 -7.5948 4.3840 H 0 0 0 0 0 0 1.8454 -5.8858 4.0358 H 0 0 0 0 0 0 3.0341 -3.7133 -3.2705 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 54 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03638833 > 9_R_16_11_8_10 > 11_R_14_9_13_12 > -13.0937 > 0.000115596 > 1 > 9_R_16_11_8_10 > 11_R_14_9_13_12 > 9_R_16_11_8_10 > 11_R_14_9_13_12 > ZINC03638833-279 $$$$ ZINC03638834 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.8814 0.9603 3.4582 C 0 0 0 0 0 0 0.1358 2.1298 2.7800 C 0 0 0 0 0 0 -0.9015 2.7202 3.7682 C 0 0 0 0 0 0 -2.1537 1.8507 3.8944 C 0 0 0 0 0 0 -2.8545 1.7244 2.5382 C 0 0 0 0 0 0 -1.8915 1.4775 1.3862 C 0 0 0 0 0 0 -0.5499 1.6255 1.4934 C 0 0 0 0 0 0 0.3724 1.3419 0.3097 C 0 0 0 0 0 0 -0.2618 0.4988 -0.8263 C 0 0 1 0 0 0 -0.3880 -0.5165 -0.4469 H 0 0 0 0 0 0 -1.6786 1.0473 -1.1520 C 0 0 2 0 0 0 -1.5727 2.0745 -1.5025 H 0 0 0 0 0 0 -2.5769 1.0337 0.1038 C 0 0 0 0 0 0 -2.4289 0.2710 -2.2441 C 0 0 0 0 0 0 -2.0997 -0.9197 -2.4536 O 0 0 0 0 0 0 0.7202 0.3887 -2.0224 C 0 0 0 0 0 0 1.6958 1.1428 -2.0936 O 0 0 0 0 0 0 0.4966 -0.5874 -2.9159 N 0 0 0 0 0 0 1.3692 -1.0775 -3.9349 C 0 0 0 0 0 0 2.7554 -1.1860 -3.6582 C 0 0 0 0 0 0 3.6413 -1.7666 -4.5831 C 0 0 0 0 0 0 3.1524 -2.2697 -5.7993 C 0 0 0 0 0 0 1.7795 -2.1751 -6.0897 C 0 0 0 0 0 0 0.8779 -1.5713 -5.1817 C 0 0 0 0 0 0 -0.5450 -1.4853 -5.6238 C 0 0 0 0 0 0 -1.1009 -2.3680 -6.2859 O 0 0 0 0 0 0 -1.0971 -0.3023 -5.3423 O 0 0 0 0 0 0 -2.4684 -0.0896 -5.6252 C 0 0 0 0 0 0 1.1532 3.2469 2.4633 C 0 0 0 0 0 0 1.7054 0.5933 2.8469 H 0 0 0 0 0 0 1.3050 1.2584 4.4172 H 0 0 0 0 0 0 0.2184 0.1140 3.6384 H 0 0 0 0 0 0 -0.4524 2.8728 4.7502 H 0 0 0 0 0 0 -1.2115 3.7092 3.4262 H 0 0 0 0 0 0 -1.8858 0.8608 4.2637 H 0 0 0 0 0 0 -2.8400 2.2756 4.6271 H 0 0 0 0 0 0 -3.4093 2.6364 2.3155 H 0 0 0 0 0 0 -3.5842 0.9149 2.5783 H 0 0 0 0 0 0 1.2744 0.8373 0.6525 H 0 0 0 0 0 0 0.6854 2.3088 -0.0862 H 0 0 0 0 0 0 -3.4413 1.6731 -0.0809 H 0 0 0 0 0 0 -2.9698 0.0291 0.2714 H 0 0 0 0 0 0 -0.4757 -0.9358 -2.8772 H 0 0 0 0 0 0 3.1506 -0.8358 -2.7159 H 0 0 0 0 0 0 4.6927 -1.8362 -4.3481 H 0 0 0 0 0 0 3.8264 -2.7255 -6.5093 H 0 0 0 0 0 0 1.4124 -2.5585 -7.0311 H 0 0 0 0 0 0 -3.0911 -0.7715 -5.0443 H 0 0 0 0 0 0 -2.7466 0.9301 -5.3603 H 0 0 0 0 0 0 -2.6802 -0.2377 -6.6842 H 0 0 0 0 0 0 0.6849 4.0610 1.9084 H 0 0 0 0 0 0 1.5755 3.6699 3.3750 H 0 0 0 0 0 0 1.9894 2.8840 1.8650 H 0 0 0 0 0 0 -3.3481 0.8727 -2.8354 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 54 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03638834 > 9_S_16_11_8_10 > 11_S_14_9_13_12 > -14.0947 > 0.0001153 > 1 > 9_S_16_11_8_10 > 11_S_14_9_13_12 > 9_S_16_11_8_10 > 11_S_14_9_13_12 > ZINC03638834-280 $$$$ ZINC03638836 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.7719 -3.8211 -4.3449 C 0 0 0 0 0 0 4.1665 -2.3752 -3.9816 C 0 0 0 0 0 0 5.4267 -1.9609 -4.7840 C 0 0 0 0 0 0 6.7206 -2.5240 -4.1986 C 0 0 0 0 0 0 6.9167 -2.0135 -2.7693 C 0 0 0 0 0 0 5.6563 -2.1290 -1.9263 C 0 0 0 0 0 0 4.4156 -2.2858 -2.4593 C 0 0 0 0 0 0 3.1822 -2.4305 -1.5546 C 0 0 0 0 0 0 3.3881 -1.8729 -0.1244 C 0 0 1 0 0 0 2.5628 -2.2376 0.4888 H 0 0 0 0 0 0 4.7051 -2.4820 0.4216 C 0 0 1 0 0 0 4.6213 -3.5644 0.3256 H 0 0 0 0 0 0 5.9152 -2.0411 -0.4250 C 0 0 0 0 0 0 4.9493 -2.2665 1.9244 C 0 0 0 0 0 0 4.0098 -1.8134 2.6171 O 0 0 0 0 0 0 3.2908 -0.3243 -0.0779 C 0 0 0 0 0 0 3.2298 0.3277 -1.1252 O 0 0 0 0 0 0 3.2167 0.2455 1.1344 N 0 0 0 0 0 0 2.9329 1.6056 1.4621 C 0 0 0 0 0 0 1.9419 2.2972 0.7211 C 0 0 0 0 0 0 1.5471 3.6010 1.0691 C 0 0 0 0 0 0 2.1251 4.2330 2.1815 C 0 0 0 0 0 0 3.1062 3.5606 2.9320 C 0 0 0 0 0 0 3.5336 2.2575 2.5824 C 0 0 0 0 0 0 4.6140 1.6686 3.4298 C 0 0 0 0 0 0 4.7213 1.8963 4.6395 O 0 0 0 0 0 0 5.5156 0.9848 2.7181 O 0 0 0 0 0 0 6.5599 0.3048 3.3910 C 0 0 0 0 0 0 3.0337 -1.4247 -4.4298 C 0 0 0 0 0 0 2.8382 -4.1129 -3.8637 H 0 0 0 0 0 0 3.6340 -3.9412 -5.4194 H 0 0 0 0 0 0 4.5328 -4.5337 -4.0260 H 0 0 0 0 0 0 5.5114 -0.8725 -4.7907 H 0 0 0 0 0 0 5.3305 -2.2571 -5.8291 H 0 0 0 0 0 0 7.5731 -2.2374 -4.8145 H 0 0 0 0 0 0 6.6892 -3.6136 -4.2007 H 0 0 0 0 0 0 7.2185 -0.9656 -2.7748 H 0 0 0 0 0 0 7.7257 -2.5718 -2.2974 H 0 0 0 0 0 0 2.9271 -3.4881 -1.5001 H 0 0 0 0 0 0 2.3132 -1.9379 -1.9835 H 0 0 0 0 0 0 6.7695 -2.6680 -0.1668 H 0 0 0 0 0 0 6.1980 -1.0173 -0.1762 H 0 0 0 0 0 0 3.4765 -0.4076 1.8928 H 0 0 0 0 0 0 1.4600 1.8194 -0.1193 H 0 0 0 0 0 0 0.7906 4.1059 0.4875 H 0 0 0 0 0 0 1.8192 5.2306 2.4597 H 0 0 0 0 0 0 3.5493 4.0579 3.7832 H 0 0 0 0 0 0 7.1713 0.9970 3.9699 H 0 0 0 0 0 0 6.1546 -0.4522 4.0641 H 0 0 0 0 0 0 7.2018 -0.1963 2.6668 H 0 0 0 0 0 0 3.1808 -0.4220 -4.0242 H 0 0 0 0 0 0 2.9937 -1.3379 -5.5156 H 0 0 0 0 0 0 2.0492 -1.7670 -4.1135 H 0 0 0 0 0 0 6.0823 -2.5484 2.3666 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 54 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03638836 > 9_S_16_11_8_10 > 11_R_14_9_13_12 > -14.555 > 9.92687e-05 > 1 > 9_S_16_11_8_10 > 11_R_14_9_13_12 > 9_S_16_11_8_10 > 11_R_14_9_13_12 > ZINC03638836-281 $$$$ ZINC03646749 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -7.0398 5.2989 -1.5476 C 0 0 0 0 0 0 -7.1315 3.9101 -0.8443 C 0 0 1 0 0 0 -8.2210 3.0895 -1.5833 C 0 0 0 0 0 0 -7.8050 2.6724 -2.9985 C 0 0 0 0 0 0 -6.5475 1.8016 -2.9349 C 0 0 0 0 0 0 -5.3324 2.4643 -2.2227 C 0 0 2 0 0 0 -5.7665 3.1110 -0.8397 C 0 0 1 0 0 0 -5.9595 2.2516 -0.2014 H 0 0 0 0 0 0 -4.6578 3.9184 -0.0847 C 0 0 1 0 0 0 -4.4517 4.8175 -0.6648 H 0 0 0 0 0 0 -5.1103 4.3288 1.3353 C 0 0 0 0 0 0 -6.4720 4.9951 1.3421 C 0 0 0 0 0 0 -6.6841 6.1970 1.9054 C 0 0 0 0 0 0 -7.5707 4.2085 0.6362 C 0 0 2 0 0 0 -8.4530 4.8488 0.5914 H 0 0 0 0 0 0 -7.9974 2.9820 1.4909 C 0 0 0 0 0 0 -8.4825 3.3396 2.9128 C 0 0 0 0 0 0 -8.9599 2.1524 3.7485 C 0 0 0 0 0 0 -8.8374 0.8562 3.4016 C 0 0 0 0 0 0 -9.6023 2.4706 5.0380 C 0 0 0 0 0 0 -9.7889 3.6128 5.4562 O 0 0 0 0 0 0 -3.4479 3.1920 0.0929 O 0 0 0 0 0 0 -2.2492 3.8091 0.0639 C 0 0 0 0 0 0 -2.1085 5.0320 -0.0474 O 0 0 0 0 0 0 -1.1038 2.8771 0.2757 C 0 0 0 0 0 0 -1.2638 1.4738 0.1906 C 0 0 0 0 0 0 -0.1666 0.6151 0.3952 C 0 0 0 0 0 0 1.1026 1.1477 0.6906 C 0 0 0 0 0 0 1.2749 2.5425 0.7740 C 0 0 0 0 0 0 0.1776 3.4018 0.5641 C 0 0 0 0 0 0 -4.6491 3.4744 -3.1872 C 0 0 0 0 0 0 -4.3490 1.2817 -1.9576 C 0 0 0 0 0 0 -4.7015 0.4048 -1.1361 O 0 0 0 0 0 0 -6.8840 5.2447 -2.6177 H 0 0 0 0 0 0 -7.9659 5.8589 -1.4202 H 0 0 0 0 0 0 -6.2423 5.9258 -1.1524 H 0 0 0 0 0 0 -9.1594 3.6432 -1.6175 H 0 0 0 0 0 0 -8.4294 2.1640 -1.0500 H 0 0 0 0 0 0 -7.6467 3.5272 -3.6524 H 0 0 0 0 0 0 -8.6101 2.0976 -3.4562 H 0 0 0 0 0 0 -6.2584 1.4932 -3.9403 H 0 0 0 0 0 0 -6.8201 0.8760 -2.4232 H 0 0 0 0 0 0 -5.1601 3.4430 1.9691 H 0 0 0 0 0 0 -4.3700 4.9888 1.7879 H 0 0 0 0 0 0 -7.6607 6.6571 1.8913 H 0 0 0 0 0 0 -5.8838 6.7370 2.3892 H 0 0 0 0 0 0 -8.8166 2.4590 1.0023 H 0 0 0 0 0 0 -7.1764 2.2705 1.5666 H 0 0 0 0 0 0 -7.6847 3.8313 3.4706 H 0 0 0 0 0 0 -9.2967 4.0620 2.8383 H 0 0 0 0 0 0 -9.1961 0.0610 4.0391 H 0 0 0 0 0 0 -8.3733 0.5549 2.4737 H 0 0 0 0 0 0 -9.9185 1.6046 5.6203 H 0 0 0 0 0 0 -2.2259 1.0430 -0.0607 H 0 0 0 0 0 0 -0.3098 -0.4520 0.3082 H 0 0 0 0 0 0 1.9418 0.4855 0.8407 H 0 0 0 0 0 0 2.2485 2.9551 0.9915 H 0 0 0 0 0 0 0.3183 4.4714 0.6237 H 0 0 0 0 0 0 -3.7770 3.9368 -2.7259 H 0 0 0 0 0 0 -4.2903 2.9706 -4.0857 H 0 0 0 0 0 0 -5.3066 4.2608 -3.5342 H 0 0 0 0 0 0 -3.2704 1.2465 -2.5901 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 1 0 0 0 2 14 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 M CHG 1 62 -1 M END > ZINC03646749 > 2_S_7_14_3_1 > 6_S_32_7_5_31 > 7_S_9_6_2_8 > 9_R_22_7_11_10 > 14_S_2_12_16_15 > 25.8887 > 7.57562e-05 > 1 > 2_S_7_14_3_1 > 6_S_32_7_5_31 > 7_S_9_6_2_8 > 9_R_22_7_11_10 > 14_S_2_12_16_15 > 2_S_7_14_3_1 > 6_S_32_7_5_31 > 7_S_9_6_2_8 > 9_R_22_7_11_10 > 14_S_2_12_16_15 > ZINC03646749-282 $$$$ ZINC03654521 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.1576 -4.9950 2.8346 C 0 0 0 0 0 0 -0.4304 -3.5797 2.9315 C 0 0 1 0 0 0 -0.9306 -3.4984 3.8983 H 0 0 0 0 0 0 0.6772 -2.5074 2.8894 C 0 0 0 0 0 0 0.0957 -1.0834 2.9485 C 0 0 0 0 0 0 -0.9216 -0.8521 1.8131 C 0 0 1 0 0 0 -0.3842 -1.0572 0.8931 H 0 0 0 0 0 0 -2.0645 -1.8995 1.8948 C 0 0 1 0 0 0 -2.7506 -1.7499 1.0605 H 0 0 0 0 0 0 -1.4884 -3.3283 1.8332 C 0 0 0 0 0 0 -2.8253 -1.7940 3.0872 O 0 0 0 0 0 0 -1.4312 0.6110 1.8081 C 0 0 0 0 0 0 -2.2124 0.9264 2.7157 O 0 0 0 0 0 0 -1.0891 1.4847 0.8206 N 0 0 0 0 0 0 -1.1168 2.8677 1.1585 C 0 0 0 0 0 0 -2.3019 3.6491 1.0159 C 0 0 0 0 0 0 -2.1105 4.9593 1.3783 C 0 0 0 0 0 0 -0.4579 5.2278 1.9092 S 0 0 0 0 0 0 -0.0226 3.5562 1.6316 C 0 0 0 0 0 0 1.3764 3.1543 1.9240 C 0 0 0 0 0 0 1.7034 1.9588 1.7440 O 0 0 0 0 0 0 -3.0749 6.0580 1.3826 C 0 0 0 0 0 0 -4.4581 5.7863 1.4798 C 0 0 0 0 0 0 -5.4033 6.8311 1.4749 C 0 0 0 0 0 0 -4.9749 8.1674 1.3684 C 0 0 0 0 0 0 -3.6008 8.4532 1.2670 C 0 0 0 0 0 0 -2.6595 7.4050 1.2732 C 0 0 0 0 0 0 -0.5383 1.0840 -0.5026 C 0 0 0 0 0 0 -0.0514 2.2613 -1.3798 C 0 0 0 0 0 0 -1.5677 0.2684 -1.3153 C 0 0 0 0 0 0 0.6779 -5.1451 1.8882 H 0 0 0 0 0 0 0.8704 -5.1777 3.6392 H 0 0 0 0 0 0 -0.6249 -5.7503 2.9106 H 0 0 0 0 0 0 1.3685 -2.6477 3.7212 H 0 0 0 0 0 0 1.2691 -2.6153 1.9794 H 0 0 0 0 0 0 0.9047 -0.3533 2.8733 H 0 0 0 0 0 0 -0.3751 -0.9121 3.9174 H 0 0 0 0 0 0 -2.2973 -4.0550 1.9180 H 0 0 0 0 0 0 -1.0373 -3.4875 0.8531 H 0 0 0 0 0 0 -2.8589 -0.8640 3.3041 H 0 0 0 0 0 0 -3.2264 3.2237 0.6590 H 0 0 0 0 0 0 -4.7997 4.7661 1.5718 H 0 0 0 0 0 0 -6.4558 6.6039 1.5567 H 0 0 0 0 0 0 -5.6973 8.9705 1.3661 H 0 0 0 0 0 0 -3.2631 9.4757 1.1845 H 0 0 0 0 0 0 -1.6093 7.6434 1.1879 H 0 0 0 0 0 0 0.3563 0.4856 -0.3255 H 0 0 0 0 0 0 -0.8479 2.9755 -1.5896 H 0 0 0 0 0 0 0.7695 2.7995 -0.9044 H 0 0 0 0 0 0 0.3325 1.9048 -2.3352 H 0 0 0 0 0 0 -1.1556 -0.0240 -2.2814 H 0 0 0 0 0 0 -1.8733 -0.6477 -0.8154 H 0 0 0 0 0 0 -2.4665 0.8559 -1.5048 H 0 0 0 0 0 0 2.1954 4.0127 2.3202 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03654521 > 2_S_10_4_1_3 > 6_S_12_8_5_7 > 8_R_11_6_10_9 > 61.6892 > 6.36336e-05 > 1 > 2_S_10_4_1_3 > 6_S_12_8_5_7 > 8_R_11_6_10_9 > 2_S_10_4_1_3 > 6_S_12_8_5_7 > 8_R_11_6_10_9 > ZINC03654521-283 $$$$ ZINC03680467 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.0354 2.7526 -3.7481 C 0 0 0 0 0 0 2.8808 2.0162 -4.4402 C 0 0 0 0 0 0 1.6436 2.2995 -3.8043 O 0 0 0 0 0 0 1.1875 1.5250 -2.8033 C 0 0 0 0 0 0 1.9034 0.7077 -2.2157 O 0 0 0 0 0 0 -0.2034 1.8237 -2.4300 C 0 0 0 0 0 0 -0.6834 1.7129 -1.0776 C 0 0 0 0 0 0 -2.0010 2.0450 -0.9493 C 0 0 0 0 0 0 -2.7020 2.4940 -2.4681 S 0 0 0 0 0 0 -1.1902 2.2255 -3.3212 C 0 0 0 0 0 0 -1.0776 2.3512 -4.6737 N 0 0 0 0 0 0 -1.8632 2.9963 -5.5517 C 0 0 0 0 0 0 -2.8353 3.6952 -5.2531 O 0 0 0 0 0 0 -1.3995 2.8765 -7.0076 C 0 0 2 0 0 0 -0.4149 3.3491 -7.0425 H 0 0 0 0 0 0 -2.2684 3.5365 -8.1158 C 0 0 1 0 0 0 -2.2737 4.6262 -8.1300 H 0 0 0 0 0 0 -1.6229 2.8712 -9.3412 C 0 0 0 0 0 0 -1.9900 1.4508 -8.8882 C 0 0 1 0 0 0 -1.7338 0.6543 -9.5881 H 0 0 0 0 0 0 -1.3105 1.3890 -7.4896 C 0 0 1 0 0 0 -1.8651 0.7086 -6.8413 H 0 0 0 0 0 0 0.1478 0.9187 -7.4668 C 0 0 0 0 0 0 0.7169 1.0203 -6.3558 O 0 0 0 0 0 0 -3.4719 1.6469 -8.6380 C 0 0 0 0 0 0 -3.6370 2.8839 -8.1640 C 0 0 0 0 0 0 -2.7717 2.0651 0.3280 C 0 0 0 0 0 0 -2.0578 1.2908 1.2983 O 0 0 0 0 0 0 -0.6611 1.5659 1.4618 C 0 0 0 0 0 0 0.0956 1.2877 0.1354 C 0 0 0 0 0 0 -0.2009 0.5862 2.5520 C 0 0 0 0 0 0 -0.4451 3.0126 1.9504 C 0 0 0 0 0 0 3.8635 3.8288 -3.7469 H 0 0 0 0 0 0 4.1493 2.4234 -2.7154 H 0 0 0 0 0 0 4.9745 2.5618 -4.2667 H 0 0 0 0 0 0 3.0637 0.9409 -4.4749 H 0 0 0 0 0 0 2.8079 2.3460 -5.4769 H 0 0 0 0 0 0 -0.2862 1.8734 -5.1292 H 0 0 0 0 0 0 -2.0953 3.1524 -10.2839 H 0 0 0 0 0 0 -0.5462 3.0348 -9.4275 H 0 0 0 0 0 0 -4.2207 0.8797 -8.7636 H 0 0 0 0 0 0 -4.5481 3.3475 -7.8169 H 0 0 0 0 0 0 -2.9132 3.0885 0.6754 H 0 0 0 0 0 0 -3.7620 1.6328 0.1848 H 0 0 0 0 0 0 0.2882 0.2176 0.0476 H 0 0 0 0 0 0 1.0775 1.7614 0.1592 H 0 0 0 0 0 0 0.8665 0.6848 2.7507 H 0 0 0 0 0 0 -0.7335 0.7593 3.4873 H 0 0 0 0 0 0 -0.3897 -0.4466 2.2571 H 0 0 0 0 0 0 -0.7142 3.7432 1.1874 H 0 0 0 0 0 0 -1.0420 3.2221 2.8381 H 0 0 0 0 0 0 0.6003 3.1890 2.2039 H 0 0 0 0 0 0 0.6675 0.4829 -8.5146 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03680467 > 14_R_12_21_16_15 > 16_S_14_26_18_17 > 19_R_21_25_18_20 > 21_R_23_14_19_22 > 41.1745 > 7.88066e-05 > 1 > 14_R_12_21_16_15 > 16_S_14_26_18_17 > 19_R_21_25_18_20 > 21_R_23_14_19_22 > 14_R_12_21_16_15 > 16_S_14_26_18_17 > 19_R_21_25_18_20 > 21_R_23_14_19_22 > ZINC03680467-284 $$$$ ZINC03742578 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -8.4213 0.7649 5.1904 C 0 0 0 0 0 0 -6.9629 0.3204 5.0686 C 0 0 0 0 0 0 -6.9310 -1.0986 5.0374 O 0 0 0 0 0 0 -5.7014 -1.7200 5.1210 C 0 0 0 0 0 0 -4.4730 -1.0472 4.9042 C 0 0 0 0 0 0 -3.2434 -1.7269 5.0043 C 0 0 0 0 0 0 -3.2436 -3.0958 5.3270 C 0 0 0 0 0 0 -4.4545 -3.7795 5.5387 C 0 0 0 0 0 0 -5.6933 -3.0991 5.4337 C 0 0 0 0 0 0 -6.9164 -3.7100 5.6232 O 0 0 0 0 0 0 -6.9316 -5.0416 6.1124 C 0 0 0 0 0 0 -1.9927 -1.0250 4.7528 C 0 0 0 0 0 0 -0.8433 -0.9172 5.4969 C 0 0 0 0 0 0 0.0626 -0.1072 4.7210 C 0 0 0 0 0 0 1.3762 0.3749 4.9186 C 0 0 0 0 0 0 2.0262 1.1575 3.9429 C 0 0 0 0 0 0 1.3706 1.4801 2.7396 C 0 0 0 0 0 0 0.0549 1.0266 2.5049 C 0 0 0 0 0 0 -0.5802 0.2447 3.4972 C 0 0 0 0 0 0 -1.8307 -0.3337 3.5665 N 0 0 0 0 0 0 -2.5516 -0.2815 2.8699 H 0 0 0 0 0 0 -0.6631 1.3837 1.2096 C 0 0 0 0 0 0 0.0622 0.8045 -0.0144 C 0 0 0 0 0 0 -0.8686 2.9006 1.0823 C 0 0 0 0 0 0 -0.5816 -1.5180 6.8549 C 0 0 0 0 0 0 -0.3543 -0.3946 7.8640 C 0 0 0 0 0 0 -1.3622 0.2168 8.2801 O 0 0 0 0 0 0 -8.4965 1.8518 5.2189 H 0 0 0 0 0 0 -9.0095 0.4058 4.3461 H 0 0 0 0 0 0 -8.8692 0.3721 6.1034 H 0 0 0 0 0 0 -6.3912 0.6992 5.9180 H 0 0 0 0 0 0 -6.5304 0.7298 4.1547 H 0 0 0 0 0 0 -4.4416 0.0053 4.6717 H 0 0 0 0 0 0 -2.3028 -3.6202 5.4119 H 0 0 0 0 0 0 -4.4018 -4.8282 5.7822 H 0 0 0 0 0 0 -7.9630 -5.3484 6.2846 H 0 0 0 0 0 0 -6.4975 -5.7350 5.3913 H 0 0 0 0 0 0 -6.4001 -5.1244 7.0616 H 0 0 0 0 0 0 1.8624 0.1467 5.8590 H 0 0 0 0 0 0 3.0260 1.5187 4.1342 H 0 0 0 0 0 0 1.8790 2.0859 2.0049 H 0 0 0 0 0 0 -1.6537 0.9296 1.2374 H 0 0 0 0 0 0 0.1630 -0.2780 0.0721 H 0 0 0 0 0 0 1.0633 1.2214 -0.1246 H 0 0 0 0 0 0 -0.4868 1.0129 -0.9326 H 0 0 0 0 0 0 -1.4344 3.1486 0.1843 H 0 0 0 0 0 0 -1.4213 3.2887 1.9388 H 0 0 0 0 0 0 0.0809 3.4339 1.0347 H 0 0 0 0 0 0 -1.4186 -2.1184 7.2056 H 0 0 0 0 0 0 0.2949 -2.1642 6.8325 H 0 0 0 0 0 0 0.8275 -0.1843 8.2160 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC03742578 > -6.94316 > 7.18974e-05 > 1 > ZINC03742578-285 $$$$ ZINC03746141 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 7.9466 1.3197 5.3012 C 0 0 0 0 0 0 7.2287 1.2798 3.9354 C 0 0 0 0 0 0 7.2862 -0.1692 3.4138 C 0 0 0 0 0 0 7.9976 2.2018 2.9690 C 0 0 0 0 0 0 5.7630 1.7380 4.0154 C 0 0 0 0 0 0 5.1643 2.1789 5.2221 C 0 0 0 0 0 0 3.8276 2.6214 5.2383 C 0 0 0 0 0 0 3.0839 2.6168 4.0460 C 0 0 0 0 0 0 3.6364 2.1673 2.8152 C 0 0 0 0 0 0 4.9822 1.7412 2.8332 C 0 0 0 0 0 0 2.6257 2.2763 1.7961 C 0 0 0 0 0 0 1.5146 2.7966 2.4128 C 0 0 0 0 0 0 1.7920 2.9965 3.7533 N 0 0 0 0 0 0 1.1341 3.4426 4.3693 H 0 0 0 0 0 0 0.2003 3.1370 1.8820 C 0 0 0 0 0 0 -0.5875 2.1154 1.3163 C 0 0 0 0 0 0 -1.8740 2.3919 0.8223 C 0 0 0 0 0 0 -2.3876 3.6991 0.8942 C 0 0 0 0 0 0 -1.6104 4.7454 1.4500 C 0 0 0 0 0 0 -0.3122 4.4595 1.9331 C 0 0 0 0 0 0 0.4297 5.4961 2.4464 O 0 0 0 0 0 0 1.5366 5.8635 1.6269 C 0 0 0 0 0 0 -2.0500 6.0499 1.5499 O 0 0 0 0 0 0 -3.2295 6.4143 0.8519 C 0 0 0 0 0 0 2.7743 1.9259 0.3395 C 0 0 0 0 0 0 3.7388 2.9207 -0.3019 C 0 0 0 0 0 0 3.2950 4.0585 -0.5722 O 0 0 0 0 0 0 7.4603 0.6690 6.0285 H 0 0 0 0 0 0 8.9806 0.9859 5.2126 H 0 0 0 0 0 0 7.9722 2.3304 5.7098 H 0 0 0 0 0 0 6.8687 -0.2570 2.4103 H 0 0 0 0 0 0 8.3111 -0.5366 3.3653 H 0 0 0 0 0 0 6.7213 -0.8412 4.0602 H 0 0 0 0 0 0 7.9500 3.2406 3.2972 H 0 0 0 0 0 0 9.0487 1.9236 2.8964 H 0 0 0 0 0 0 7.5875 2.1691 1.9584 H 0 0 0 0 0 0 5.7163 2.2019 6.1479 H 0 0 0 0 0 0 3.3813 2.9712 6.1547 H 0 0 0 0 0 0 5.4063 1.4462 1.8829 H 0 0 0 0 0 0 -0.1901 1.1121 1.2628 H 0 0 0 0 0 0 -2.4642 1.5991 0.3879 H 0 0 0 0 0 0 -3.3799 3.8754 0.5115 H 0 0 0 0 0 0 1.7858 6.9095 1.8010 H 0 0 0 0 0 0 1.3228 5.7480 0.5624 H 0 0 0 0 0 0 2.4233 5.2751 1.8620 H 0 0 0 0 0 0 -3.1563 6.1728 -0.2095 H 0 0 0 0 0 0 -4.1083 5.9275 1.2759 H 0 0 0 0 0 0 -3.3765 7.4909 0.9355 H 0 0 0 0 0 0 3.1635 0.9159 0.2181 H 0 0 0 0 0 0 1.8261 1.9758 -0.1924 H 0 0 0 0 0 0 4.9010 2.5154 -0.5246 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC03746141 > -6.02744 > 9.87177e-05 > 1 > ZINC03746141-286 $$$$ ZINC03752643 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -4.1293 -4.2176 -2.8133 C 0 0 0 0 0 0 -2.9399 -3.4444 -2.7665 O 0 0 0 0 0 0 -2.7961 -2.5100 -1.7589 C 0 0 0 0 0 0 -3.7218 -2.3932 -0.6920 C 0 0 0 0 0 0 -3.5529 -1.4099 0.2954 C 0 0 0 0 0 0 -2.4671 -0.5250 0.2220 C 0 0 0 0 0 0 -1.5321 -0.6058 -0.8290 C 0 0 0 0 0 0 -1.6810 -1.6257 -1.8087 C 0 0 0 0 0 0 -0.7450 -1.7034 -2.8194 O 0 0 0 0 0 0 -0.1786 -2.9825 -3.0654 C 0 0 0 0 0 0 -0.4193 0.3486 -0.8468 C 0 0 0 0 0 0 -0.3791 1.7064 -0.6150 C 0 0 0 0 0 0 1.0059 2.0925 -0.7083 C 0 0 0 0 0 0 1.7072 3.3093 -0.5537 C 0 0 0 0 0 0 3.1115 3.3960 -0.7371 C 0 0 0 0 0 0 3.8249 2.2329 -1.0902 C 0 0 0 0 0 0 3.1620 1.0006 -1.2414 C 0 0 0 0 0 0 1.7715 0.9423 -1.0439 C 0 0 0 0 0 0 0.8664 -0.0920 -1.1120 N 0 0 0 0 0 0 1.0496 -1.0499 -1.3527 H 0 0 0 0 0 0 3.8516 4.5511 -0.5889 O 0 0 0 0 0 0 3.2148 5.7298 -0.1026 C 0 0 0 0 0 0 2.5013 6.4730 -1.2511 C 0 0 0 0 0 0 1.9137 7.8085 -0.7665 C 0 0 0 0 0 0 2.9982 8.6999 -0.1382 C 0 0 0 0 0 0 3.7342 7.9621 0.9926 C 0 0 0 0 0 0 4.3108 6.6227 0.5025 C 0 0 0 0 0 0 -1.5386 2.6343 -0.3466 C 0 0 0 0 0 0 -1.4483 3.1650 1.0833 C 0 0 0 0 0 0 -1.9304 2.4532 1.9913 O 0 0 0 0 0 0 -4.2092 -4.8775 -1.9486 H 0 0 0 0 0 0 -5.0159 -3.5847 -2.8719 H 0 0 0 0 0 0 -4.1137 -4.8446 -3.7045 H 0 0 0 0 0 0 -4.5769 -3.0435 -0.6044 H 0 0 0 0 0 0 -4.2566 -1.3189 1.1098 H 0 0 0 0 0 0 -2.3464 0.2301 0.9876 H 0 0 0 0 0 0 -0.7064 -3.4933 -3.8707 H 0 0 0 0 0 0 0.8569 -2.8597 -3.3820 H 0 0 0 0 0 0 -0.1807 -3.6186 -2.1786 H 0 0 0 0 0 0 1.1071 4.1598 -0.2659 H 0 0 0 0 0 0 4.8936 2.2936 -1.2307 H 0 0 0 0 0 0 3.7158 0.1131 -1.4985 H 0 0 0 0 0 0 2.5126 5.4932 0.6990 H 0 0 0 0 0 0 3.2073 6.6524 -2.0620 H 0 0 0 0 0 0 1.7063 5.8581 -1.6721 H 0 0 0 0 0 0 1.1295 7.6088 -0.0335 H 0 0 0 0 0 0 1.4337 8.3271 -1.5965 H 0 0 0 0 0 0 2.5483 9.6161 0.2458 H 0 0 0 0 0 0 3.7124 9.0020 -0.9051 H 0 0 0 0 0 0 3.0426 7.7763 1.8161 H 0 0 0 0 0 0 4.5317 8.5881 1.3929 H 0 0 0 0 0 0 4.7902 6.0992 1.3301 H 0 0 0 0 0 0 5.0869 6.8042 -0.2414 H 0 0 0 0 0 0 -1.5182 3.4792 -1.0338 H 0 0 0 0 0 0 -2.4998 2.1436 -0.4866 H 0 0 0 0 0 0 -0.9243 4.2904 1.2374 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03752643 > 5.5629 > 5.22576e-05 > 1 > ZINC03752643-287 $$$$ ZINC03752644 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -4.3081 9.0828 0.3634 C 0 0 0 0 0 0 -4.2410 8.1354 -0.6915 O 0 0 0 0 0 0 -3.3232 7.1123 -0.5835 C 0 0 0 0 0 0 -2.5270 6.8752 0.5627 C 0 0 0 0 0 0 -1.6231 5.7965 0.5865 C 0 0 0 0 0 0 -1.4862 4.9384 -0.5225 C 0 0 0 0 0 0 -2.2594 5.1899 -1.6846 C 0 0 0 0 0 0 -3.1797 6.2574 -1.6937 C 0 0 0 0 0 0 -2.1576 4.4227 -2.8197 O 0 0 0 0 0 0 -0.8877 4.5051 -3.4642 C 0 0 0 0 0 0 -0.5712 3.8083 -0.4250 C 0 0 0 0 0 0 0.7914 3.7674 -0.2639 C 0 0 0 0 0 0 1.1514 2.3737 -0.2456 C 0 0 0 0 0 0 2.3709 1.6706 -0.1349 C 0 0 0 0 0 0 2.4255 0.2537 -0.1678 C 0 0 0 0 0 0 1.2230 -0.4717 -0.2890 C 0 0 0 0 0 0 -0.0116 0.1952 -0.4022 C 0 0 0 0 0 0 -0.0349 1.6006 -0.3874 C 0 0 0 0 0 0 -1.0595 2.5156 -0.4950 N 0 0 0 0 0 0 -2.0295 2.3240 -0.6788 H 0 0 0 0 0 0 3.5890 -0.4841 -0.0928 O 0 0 0 0 0 0 4.8464 0.1845 -0.1709 C 0 0 0 0 0 0 5.1356 0.6639 -1.6102 C 0 0 0 0 0 0 6.5441 1.2682 -1.7244 C 0 0 0 0 0 0 7.6204 0.2743 -1.2574 C 0 0 0 0 0 0 7.3325 -0.2248 0.1682 C 0 0 0 0 0 0 5.9194 -0.8238 0.2739 C 0 0 0 0 0 0 1.7285 4.9422 -0.1673 C 0 0 0 0 0 0 2.6391 4.9358 -1.3937 C 0 0 0 0 0 0 3.8044 4.5119 -1.2293 O 0 0 0 0 0 0 -3.3462 9.5729 0.5209 H 0 0 0 0 0 0 -5.0334 9.8548 0.1076 H 0 0 0 0 0 0 -4.6350 8.6184 1.2946 H 0 0 0 0 0 0 -2.5901 7.5005 1.4390 H 0 0 0 0 0 0 -1.0220 5.6168 1.4657 H 0 0 0 0 0 0 -3.7697 6.4342 -2.5798 H 0 0 0 0 0 0 -0.4257 5.4876 -3.3490 H 0 0 0 0 0 0 -0.1945 3.7540 -3.0859 H 0 0 0 0 0 0 -1.0094 4.3233 -4.5313 H 0 0 0 0 0 0 3.2577 2.2832 -0.0659 H 0 0 0 0 0 0 1.2596 -1.5505 -0.3125 H 0 0 0 0 0 0 -0.9247 -0.3661 -0.5122 H 0 0 0 0 0 0 4.8815 1.0221 0.5267 H 0 0 0 0 0 0 5.0334 -0.1716 -2.3025 H 0 0 0 0 0 0 4.4048 1.4100 -1.9256 H 0 0 0 0 0 0 6.5900 2.1794 -1.1249 H 0 0 0 0 0 0 6.7315 1.5741 -2.7540 H 0 0 0 0 0 0 8.6025 0.7465 -1.2977 H 0 0 0 0 0 0 7.6550 -0.5729 -1.9434 H 0 0 0 0 0 0 7.4267 0.6055 0.8697 H 0 0 0 0 0 0 8.0754 -0.9662 0.4624 H 0 0 0 0 0 0 5.7233 -1.1369 1.2995 H 0 0 0 0 0 0 5.8527 -1.7211 -0.3422 H 0 0 0 0 0 0 1.1932 5.8899 -0.1413 H 0 0 0 0 0 0 2.3365 4.8853 0.7345 H 0 0 0 0 0 0 2.1565 5.3530 -2.4691 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03752644 > -0.257251 > 8.53704e-05 > 1 > ZINC03752644-288 $$$$ ZINC03752645 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.4483 1.3268 -0.0272 C 0 0 0 0 0 0 -0.2005 1.8574 1.1180 O 0 0 0 0 0 0 -0.1868 3.2242 1.2931 C 0 0 0 0 0 0 0.6028 4.1150 0.5280 C 0 0 0 0 0 0 0.5600 5.4985 0.7821 C 0 0 0 0 0 0 -0.2716 6.0194 1.7995 C 0 0 0 0 0 0 -1.0658 5.1354 2.5678 C 0 0 0 0 0 0 -1.0096 3.7505 2.3070 C 0 0 0 0 0 0 -1.9532 5.6216 3.6188 C 0 0 0 0 0 0 -3.0174 6.4911 3.5757 C 0 0 0 0 0 0 -3.5104 6.5885 4.9273 C 0 0 0 0 0 0 -4.5626 7.2949 5.5529 C 0 0 0 0 0 0 -4.8074 7.2020 6.9473 C 0 0 0 0 0 0 -3.9713 6.3830 7.7321 C 0 0 0 0 0 0 -2.9196 5.6559 7.1441 C 0 0 0 0 0 0 -2.7035 5.7616 5.7590 C 0 0 0 0 0 0 -1.7773 5.1828 4.9198 N 0 0 0 0 0 0 -1.0548 4.5329 5.1739 H 0 0 0 0 0 0 -5.8240 7.8591 7.6099 O 0 0 0 0 0 0 -6.7889 8.5892 6.8566 C 0 0 0 0 0 0 -6.2596 9.9987 6.5188 C 0 0 0 0 0 0 -7.3350 10.8389 5.8110 C 0 0 0 0 0 0 -8.6162 10.9323 6.6565 C 0 0 0 0 0 0 -9.1409 9.5338 7.0223 C 0 0 0 0 0 0 -8.0564 8.6956 7.7209 C 0 0 0 0 0 0 -3.5476 7.2040 2.3557 C 0 0 0 0 0 0 -5.0228 6.8639 2.1535 C 0 0 0 0 0 0 -5.2928 5.7587 1.6358 O 0 0 0 0 0 0 -0.2966 7.3638 2.0893 O 0 0 0 0 0 0 -0.3268 8.2424 0.9755 C 0 0 0 0 0 0 0.2653 0.2537 -0.0783 H 0 0 0 0 0 0 1.5275 1.4756 0.0231 H 0 0 0 0 0 0 0.0631 1.7713 -0.9461 H 0 0 0 0 0 0 1.2541 3.7625 -0.2556 H 0 0 0 0 0 0 1.1838 6.1551 0.1966 H 0 0 0 0 0 0 -1.6342 3.0832 2.8822 H 0 0 0 0 0 0 -5.1780 7.8939 4.8985 H 0 0 0 0 0 0 -4.1545 6.3079 8.7934 H 0 0 0 0 0 0 -2.2925 5.0228 7.7494 H 0 0 0 0 0 0 -7.0635 8.0522 5.9468 H 0 0 0 0 0 0 -5.9434 10.4978 7.4346 H 0 0 0 0 0 0 -5.3744 9.9360 5.8865 H 0 0 0 0 0 0 -7.5622 10.3858 4.8438 H 0 0 0 0 0 0 -6.9488 11.8361 5.5996 H 0 0 0 0 0 0 -9.3808 11.4859 6.1106 H 0 0 0 0 0 0 -8.4131 11.4978 7.5667 H 0 0 0 0 0 0 -9.4653 9.0190 6.1164 H 0 0 0 0 0 0 -10.0190 9.6175 7.6627 H 0 0 0 0 0 0 -8.4373 7.6959 7.9315 H 0 0 0 0 0 0 -7.8064 9.1421 8.6836 H 0 0 0 0 0 0 -3.4367 8.2824 2.4592 H 0 0 0 0 0 0 -3.0123 6.9103 1.4549 H 0 0 0 0 0 0 -1.0111 7.8902 0.2017 H 0 0 0 0 0 0 -0.6761 9.2217 1.3023 H 0 0 0 0 0 0 0.6658 8.3704 0.5440 H 0 0 0 0 0 0 -5.8551 7.7333 2.4962 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03752645 > 1.80048 > 0.000104203 > 1 > ZINC03752645-289 $$$$ ZINC03752646 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.3583 4.1498 -0.2394 C 0 0 0 0 0 0 2.0497 4.6607 -0.0371 O 0 0 0 0 0 0 0.9877 3.7836 -0.1274 C 0 0 0 0 0 0 1.1376 2.3941 -0.3606 C 0 0 0 0 0 0 0.0112 1.5570 -0.4398 C 0 0 0 0 0 0 -1.2845 2.0830 -0.2911 C 0 0 0 0 0 0 -1.4367 3.4650 -0.0577 C 0 0 0 0 0 0 -0.3109 4.3236 0.0230 C 0 0 0 0 0 0 -0.4042 5.6831 0.2460 O 0 0 0 0 0 0 -1.6945 6.2723 0.2790 C 0 0 0 0 0 0 -2.4486 1.2082 -0.3582 C 0 0 0 0 0 0 -2.7953 0.2236 -1.2531 C 0 0 0 0 0 0 -4.0363 -0.3320 -0.7791 C 0 0 0 0 0 0 -4.8872 -1.3704 -1.2187 C 0 0 0 0 0 0 -6.0916 -1.6915 -0.5410 C 0 0 0 0 0 0 -6.4489 -0.9480 0.6018 C 0 0 0 0 0 0 -5.6192 0.0848 1.0771 C 0 0 0 0 0 0 -4.4284 0.3775 0.3900 C 0 0 0 0 0 0 -3.4320 1.3028 0.6117 N 0 0 0 0 0 0 -3.3540 1.9252 1.3965 H 0 0 0 0 0 0 -6.9563 -2.6996 -0.9146 O 0 0 0 0 0 0 -6.5853 -3.5811 -1.9712 C 0 0 0 0 0 0 -6.9174 -2.9539 -3.3412 C 0 0 0 0 0 0 -6.6369 -3.9413 -4.4857 C 0 0 0 0 0 0 -7.4121 -5.2552 -4.2914 C 0 0 0 0 0 0 -7.1087 -5.8790 -2.9190 C 0 0 0 0 0 0 -7.3826 -4.8821 -1.7798 C 0 0 0 0 0 0 -2.0485 -0.1919 -2.4948 C 0 0 0 0 0 0 -1.4874 -1.5977 -2.2944 C 0 0 0 0 0 0 -0.3879 -1.6966 -1.7073 O 0 0 0 0 0 0 4.0779 4.9644 -0.1608 H 0 0 0 0 0 0 3.6172 3.4073 0.5166 H 0 0 0 0 0 0 3.4657 3.7097 -1.2318 H 0 0 0 0 0 0 2.1047 1.9334 -0.4846 H 0 0 0 0 0 0 0.1409 0.4965 -0.6153 H 0 0 0 0 0 0 -2.4398 3.8454 0.0444 H 0 0 0 0 0 0 -2.2821 5.8965 1.1174 H 0 0 0 0 0 0 -1.5933 7.3501 0.4048 H 0 0 0 0 0 0 -2.2366 6.0986 -0.6517 H 0 0 0 0 0 0 -4.5462 -1.9166 -2.0860 H 0 0 0 0 0 0 -7.3635 -1.1905 1.1219 H 0 0 0 0 0 0 -5.8931 0.6371 1.9607 H 0 0 0 0 0 0 -5.5266 -3.8400 -1.9118 H 0 0 0 0 0 0 -7.9655 -2.6552 -3.3597 H 0 0 0 0 0 0 -6.3401 -2.0431 -3.4976 H 0 0 0 0 0 0 -5.5654 -4.1473 -4.5256 H 0 0 0 0 0 0 -6.8984 -3.4874 -5.4417 H 0 0 0 0 0 0 -7.1554 -5.9580 -5.0848 H 0 0 0 0 0 0 -8.4824 -5.0647 -4.3794 H 0 0 0 0 0 0 -6.0626 -6.1880 -2.8830 H 0 0 0 0 0 0 -7.7033 -6.7814 -2.7767 H 0 0 0 0 0 0 -7.1205 -5.3313 -0.8215 H 0 0 0 0 0 0 -8.4481 -4.6551 -1.7353 H 0 0 0 0 0 0 -2.7109 -0.1974 -3.3594 H 0 0 0 0 0 0 -1.2309 0.4879 -2.7282 H 0 0 0 0 0 0 -2.1616 -2.5458 -2.7538 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03752646 > -8.01331 > 7.46393e-05 > 1 > ZINC03752646-290 $$$$ ZINC03752659 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.2424 5.7880 -2.0912 C 0 0 0 0 0 0 0.0949 4.4358 -2.3670 O 0 0 0 0 0 0 -0.1675 3.5858 -1.3219 C 0 0 0 0 0 0 -1.2928 2.7426 -1.4259 C 0 0 0 0 0 0 -1.6195 1.8543 -0.3844 C 0 0 0 0 0 0 -0.8114 1.8014 0.7653 C 0 0 0 0 0 0 0.3216 2.6301 0.8650 C 0 0 0 0 0 0 0.6612 3.5285 -0.1690 C 0 0 0 0 0 0 1.8690 4.3417 -0.0323 C 0 0 0 0 0 0 2.3394 5.1034 1.0126 C 0 0 0 0 0 0 3.6052 5.6397 0.5822 C 0 0 0 0 0 0 4.5873 6.4603 1.1806 C 0 0 0 0 0 0 5.7566 6.8618 0.4844 C 0 0 0 0 0 0 5.9382 6.4324 -0.8457 C 0 0 0 0 0 0 4.9872 5.6044 -1.4708 C 0 0 0 0 0 0 3.8427 5.2141 -0.7544 C 0 0 0 0 0 0 2.7632 4.4265 -1.0855 N 0 0 0 0 0 0 2.5917 3.9570 -1.9589 H 0 0 0 0 0 0 6.7542 7.6514 1.0183 O 0 0 0 0 0 0 6.7041 7.9995 2.3994 C 0 0 0 0 0 0 5.7887 9.2225 2.6165 C 0 0 0 0 0 0 5.8204 9.6852 4.0822 C 0 0 0 0 0 0 7.2557 9.9977 4.5376 C 0 0 0 0 0 0 8.1848 8.7948 4.3040 C 0 0 0 0 0 0 8.1402 8.3316 2.8377 C 0 0 0 0 0 0 1.6652 5.3612 2.3365 C 0 0 0 0 0 0 2.4768 4.7091 3.4534 C 0 0 0 0 0 0 2.2672 3.4979 3.6810 O 0 0 0 0 0 0 0.3842 6.2166 -1.3087 H 0 0 0 0 0 0 -0.1035 6.3880 -2.9901 H 0 0 0 0 0 0 -1.2856 5.8789 -1.7853 H 0 0 0 0 0 0 -1.9116 2.7865 -2.3091 H 0 0 0 0 0 0 -2.4866 1.2162 -0.4655 H 0 0 0 0 0 0 -1.0477 1.1259 1.5746 H 0 0 0 0 0 0 0.9472 2.5740 1.7470 H 0 0 0 0 0 0 4.3990 6.7401 2.2067 H 0 0 0 0 0 0 6.8269 6.7343 -1.3793 H 0 0 0 0 0 0 5.1398 5.2684 -2.4831 H 0 0 0 0 0 0 6.3695 7.1548 3.0044 H 0 0 0 0 0 0 6.1084 10.0359 1.9652 H 0 0 0 0 0 0 4.7630 8.9909 2.3309 H 0 0 0 0 0 0 5.3949 8.9024 4.7134 H 0 0 0 0 0 0 5.1852 10.5619 4.2097 H 0 0 0 0 0 0 7.2585 10.2709 5.5934 H 0 0 0 0 0 0 7.6321 10.8636 3.9916 H 0 0 0 0 0 0 7.8817 7.9701 4.9513 H 0 0 0 0 0 0 9.2069 9.0494 4.5845 H 0 0 0 0 0 0 8.7726 7.4532 2.7058 H 0 0 0 0 0 0 8.5495 9.1086 2.1917 H 0 0 0 0 0 0 1.5970 6.4307 2.5311 H 0 0 0 0 0 0 0.6490 4.9718 2.3618 H 0 0 0 0 0 0 3.2727 5.4456 4.0770 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC03752659 > -0.55533 > 7.43563e-05 > 1 > ZINC03752659-291 $$$$ ZINC03752660 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.2713 -0.4085 -0.5021 C 0 0 0 0 0 0 2.1861 1.0056 -0.4180 O 0 0 0 0 0 0 0.9388 1.5849 -0.5102 C 0 0 0 0 0 0 -0.2442 0.8780 -0.8396 C 0 0 0 0 0 0 -1.4763 1.5548 -0.9154 C 0 0 0 0 0 0 -1.5386 2.9383 -0.6664 C 0 0 0 0 0 0 -0.3741 3.6589 -0.3335 C 0 0 0 0 0 0 0.8562 2.9702 -0.2636 C 0 0 0 0 0 0 -0.4324 5.0972 -0.0946 C 0 0 0 0 0 0 -1.3126 5.8717 0.6263 C 0 0 0 0 0 0 -0.8771 7.2383 0.4532 C 0 0 0 0 0 0 -1.3330 8.4964 0.9104 C 0 0 0 0 0 0 -0.6875 9.7085 0.5543 C 0 0 0 0 0 0 0.4409 9.6568 -0.2876 C 0 0 0 0 0 0 0.9295 8.4243 -0.7585 C 0 0 0 0 0 0 0.2736 7.2386 -0.3846 C 0 0 0 0 0 0 0.5115 5.9171 -0.6872 N 0 0 0 0 0 0 1.2529 5.5551 -1.2606 H 0 0 0 0 0 0 -1.0820 10.9606 0.9795 O 0 0 0 0 0 0 -2.1218 11.0721 1.9482 C 0 0 0 0 0 0 -3.5057 11.0029 1.2694 C 0 0 0 0 0 0 -4.6334 11.2400 2.2869 C 0 0 0 0 0 0 -4.4559 12.5837 3.0136 C 0 0 0 0 0 0 -3.0697 12.6775 3.6729 C 0 0 0 0 0 0 -1.9471 12.4287 2.6509 C 0 0 0 0 0 0 -2.5021 5.3859 1.4234 C 0 0 0 0 0 0 -2.4519 5.9466 2.8441 C 0 0 0 0 0 0 -1.6274 5.4406 3.6349 O 0 0 0 0 0 0 1.6576 -0.8911 0.2600 H 0 0 0 0 0 0 1.9732 -0.7666 -1.4881 H 0 0 0 0 0 0 3.3037 -0.7166 -0.3376 H 0 0 0 0 0 0 -0.2347 -0.1823 -1.0363 H 0 0 0 0 0 0 -2.3782 1.0146 -1.1610 H 0 0 0 0 0 0 -2.4856 3.4555 -0.7265 H 0 0 0 0 0 0 1.7512 3.5108 0.0055 H 0 0 0 0 0 0 -2.1939 8.4772 1.5612 H 0 0 0 0 0 0 0.9366 10.5764 -0.5601 H 0 0 0 0 0 0 1.7986 8.3930 -1.3945 H 0 0 0 0 0 0 -2.0288 10.2990 2.7133 H 0 0 0 0 0 0 -3.5600 11.7485 0.4763 H 0 0 0 0 0 0 -3.6506 10.0363 0.7876 H 0 0 0 0 0 0 -4.6358 10.4240 3.0127 H 0 0 0 0 0 0 -5.6006 11.2069 1.7852 H 0 0 0 0 0 0 -5.2354 12.7033 3.7667 H 0 0 0 0 0 0 -4.5810 13.4023 2.3038 H 0 0 0 0 0 0 -2.9976 11.9390 4.4732 H 0 0 0 0 0 0 -2.9408 13.6541 4.1397 H 0 0 0 0 0 0 -0.9777 12.4575 3.1492 H 0 0 0 0 0 0 -1.9388 13.2270 1.9085 H 0 0 0 0 0 0 -3.4355 5.6884 0.9509 H 0 0 0 0 0 0 -2.5183 4.3013 1.5088 H 0 0 0 0 0 0 -3.2585 6.8634 3.1167 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC03752660 > -7.44794 > 8.57096e-05 > 1 > ZINC03752660-292 $$$$ ZINC03752661 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.9463 11.0084 1.7503 C 0 0 0 0 0 0 5.1389 10.0094 0.7603 O 0 0 0 0 0 0 4.2365 8.9690 0.7112 C 0 0 0 0 0 0 4.3653 8.0588 -0.3561 C 0 0 0 0 0 0 3.4839 6.9675 -0.4835 C 0 0 0 0 0 0 2.4543 6.7628 0.4581 C 0 0 0 0 0 0 2.3264 7.6690 1.5296 C 0 0 0 0 0 0 3.2036 8.7634 1.6589 C 0 0 0 0 0 0 1.5565 5.6194 0.3396 C 0 0 0 0 0 0 0.1891 5.5151 0.4498 C 0 0 0 0 0 0 -0.1209 4.1157 0.2735 C 0 0 0 0 0 0 -1.3100 3.3507 0.2718 C 0 0 0 0 0 0 -1.3026 1.9451 0.0796 C 0 0 0 0 0 0 -0.0694 1.2905 -0.1094 C 0 0 0 0 0 0 1.1353 2.0173 -0.1215 C 0 0 0 0 0 0 1.0975 3.4101 0.0648 C 0 0 0 0 0 0 2.0893 4.3640 0.1062 N 0 0 0 0 0 0 3.0761 4.2111 -0.0033 H 0 0 0 0 0 0 -2.4311 1.1514 0.0577 O 0 0 0 0 0 0 -3.7166 1.7663 0.0943 C 0 0 0 0 0 0 -4.1228 2.0883 1.5475 C 0 0 0 0 0 0 -5.5552 2.6428 1.6116 C 0 0 0 0 0 0 -6.5598 1.6682 0.9743 C 0 0 0 0 0 0 -6.1527 1.3175 -0.4666 C 0 0 0 0 0 0 -4.7149 0.7734 -0.5241 C 0 0 0 0 0 0 -0.7858 6.6392 0.7139 C 0 0 0 0 0 0 -1.8792 6.6460 -0.3534 C 0 0 0 0 0 0 -1.5764 7.0786 -1.4858 O 0 0 0 0 0 0 3.9653 11.4770 1.6585 H 0 0 0 0 0 0 5.0596 10.5995 2.7551 H 0 0 0 0 0 0 5.6971 11.7884 1.6252 H 0 0 0 0 0 0 5.1411 8.2071 -1.0918 H 0 0 0 0 0 0 3.5838 6.2933 -1.3210 H 0 0 0 0 0 0 1.5413 7.5206 2.2569 H 0 0 0 0 0 0 3.0574 9.4292 2.4945 H 0 0 0 0 0 0 -2.2262 3.9050 0.4090 H 0 0 0 0 0 0 -0.0588 0.2211 -0.2574 H 0 0 0 0 0 0 2.0729 1.5099 -0.2764 H 0 0 0 0 0 0 -3.7370 2.6681 -0.5204 H 0 0 0 0 0 0 -4.0476 1.1864 2.1550 H 0 0 0 0 0 0 -3.4355 2.8095 1.9888 H 0 0 0 0 0 0 -5.5895 3.6024 1.0916 H 0 0 0 0 0 0 -5.8302 2.8449 2.6469 H 0 0 0 0 0 0 -7.5580 2.1072 0.9829 H 0 0 0 0 0 0 -6.6153 0.7577 1.5721 H 0 0 0 0 0 0 -6.2250 2.2092 -1.0917 H 0 0 0 0 0 0 -6.8457 0.5880 -0.8859 H 0 0 0 0 0 0 -4.4344 0.5728 -1.5584 H 0 0 0 0 0 0 -4.6583 -0.1790 0.0036 H 0 0 0 0 0 0 -1.2436 6.5331 1.6964 H 0 0 0 0 0 0 -0.3012 7.6131 0.6853 H 0 0 0 0 0 0 -3.0074 6.2309 -0.0064 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC03752661 > -8.81988 > 8.59219e-05 > 1 > ZINC03752661-293 $$$$ ZINC03752669 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.2697 -2.0513 5.8180 C 0 0 0 0 0 0 -0.7796 -1.9776 4.4880 O 0 0 0 0 0 0 -0.4261 -0.7371 3.9964 C 0 0 0 0 0 0 -0.4445 0.4502 4.7659 C 0 0 0 0 0 0 -0.0604 1.6754 4.1930 C 0 0 0 0 0 0 0.3395 1.7594 2.8447 C 0 0 0 0 0 0 0.3618 0.5717 2.0702 C 0 0 0 0 0 0 -0.0115 -0.6640 2.6483 C 0 0 0 0 0 0 0.0106 -1.8062 1.8891 O 0 0 0 0 0 0 1.2957 -2.3987 1.8258 C 0 0 0 0 0 0 0.7513 0.5927 0.7534 O 0 0 0 0 0 0 -0.3086 0.9356 -0.1248 C 0 0 0 0 0 0 0.7393 3.0565 2.2978 C 0 0 0 0 0 0 0.1741 4.3065 2.4126 C 0 0 0 0 0 0 1.0418 5.2086 1.6995 C 0 0 0 0 0 0 1.0437 6.6018 1.4655 C 0 0 0 0 0 0 2.0421 7.2295 0.6767 C 0 0 0 0 0 0 3.0574 6.4361 0.1057 C 0 0 0 0 0 0 3.0948 5.0467 0.3270 C 0 0 0 0 0 0 2.0986 4.4528 1.1209 C 0 0 0 0 0 0 1.8748 3.1520 1.5116 N 0 0 0 0 0 0 2.4178 2.3391 1.2724 H 0 0 0 0 0 0 2.1032 8.5843 0.4224 O 0 0 0 0 0 0 1.1921 9.4597 1.0817 C 0 0 0 0 0 0 -0.1561 9.5018 0.3325 C 0 0 0 0 0 0 -1.1072 10.5338 0.9603 C 0 0 0 0 0 0 -0.4670 11.9316 0.9986 C 0 0 0 0 0 0 0.8898 11.8993 1.7217 C 0 0 0 0 0 0 1.8322 10.8579 1.0940 C 0 0 0 0 0 0 -1.1104 4.6769 3.1110 C 0 0 0 0 0 0 -0.7937 5.5286 4.3384 C 0 0 0 0 0 0 -0.5245 4.9248 5.3996 O 0 0 0 0 0 0 -2.1625 -1.4380 5.9489 H 0 0 0 0 0 0 -1.5420 -3.0819 6.0441 H 0 0 0 0 0 0 -0.5110 -1.7448 6.5393 H 0 0 0 0 0 0 -0.7441 0.4598 5.8021 H 0 0 0 0 0 0 -0.0697 2.5697 4.8018 H 0 0 0 0 0 0 1.6581 -2.6576 2.8218 H 0 0 0 0 0 0 1.2468 -3.3144 1.2373 H 0 0 0 0 0 0 2.0193 -1.7335 1.3528 H 0 0 0 0 0 0 -0.6948 1.9347 0.0831 H 0 0 0 0 0 0 -1.1301 0.2221 -0.0462 H 0 0 0 0 0 0 0.0503 0.9238 -1.1535 H 0 0 0 0 0 0 0.2506 7.1563 1.9452 H 0 0 0 0 0 0 3.8198 6.9091 -0.4949 H 0 0 0 0 0 0 3.8820 4.4485 -0.1013 H 0 0 0 0 0 0 1.0465 9.1625 2.1218 H 0 0 0 0 0 0 0.0177 9.7489 -0.7149 H 0 0 0 0 0 0 -0.6301 8.5208 0.3377 H 0 0 0 0 0 0 -1.3609 10.2160 1.9736 H 0 0 0 0 0 0 -2.0441 10.5635 0.4039 H 0 0 0 0 0 0 -1.1375 12.6330 1.4961 H 0 0 0 0 0 0 -0.3317 12.2997 -0.0191 H 0 0 0 0 0 0 0.7353 11.6566 2.7744 H 0 0 0 0 0 0 1.3529 12.8857 1.6959 H 0 0 0 0 0 0 2.7703 10.8232 1.6487 H 0 0 0 0 0 0 2.0845 11.1538 0.0755 H 0 0 0 0 0 0 -1.7564 5.2494 2.4466 H 0 0 0 0 0 0 -1.6779 3.8012 3.4200 H 0 0 0 0 0 0 -0.8570 6.7696 4.1971 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC03752669 > 8.73071 > 0.000109208 > 1 > ZINC03752669-294 $$$$ ZINC03752670 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -3.9518 -0.9965 2.4834 C 0 0 0 0 0 0 -3.9993 -2.0785 1.5583 O 0 0 0 0 0 0 -3.1409 -2.0342 0.4783 C 0 0 0 0 0 0 -2.1076 -1.0765 0.3500 C 0 0 0 0 0 0 -1.2626 -1.0394 -0.7746 C 0 0 0 0 0 0 -1.4504 -2.0030 -1.7956 C 0 0 0 0 0 0 -2.4555 -2.9805 -1.6637 C 0 0 0 0 0 0 -3.3114 -3.0040 -0.5345 C 0 0 0 0 0 0 -4.3214 -3.9293 -0.3603 O 0 0 0 0 0 0 -4.5252 -4.9042 -1.3700 C 0 0 0 0 0 0 -0.6676 -2.0315 -2.9229 O 0 0 0 0 0 0 -0.9948 -1.0166 -3.8620 C 0 0 0 0 0 0 -0.2104 -0.0259 -0.8252 C 0 0 0 0 0 0 -0.2431 1.3255 -0.5678 C 0 0 0 0 0 0 1.1088 1.7970 -0.7244 C 0 0 0 0 0 0 1.7427 3.0507 -0.5769 C 0 0 0 0 0 0 3.1267 3.2273 -0.8343 C 0 0 0 0 0 0 3.8880 2.1183 -1.2551 C 0 0 0 0 0 0 3.2937 0.8509 -1.4006 C 0 0 0 0 0 0 1.9226 0.7024 -1.1297 C 0 0 0 0 0 0 1.0793 -0.3851 -1.1757 N 0 0 0 0 0 0 1.3148 -1.3316 -1.4238 H 0 0 0 0 0 0 3.8033 4.4219 -0.6972 O 0 0 0 0 0 0 3.1286 5.5455 -0.1375 C 0 0 0 0 0 0 2.3069 6.2770 -1.2193 C 0 0 0 0 0 0 1.6723 7.5609 -0.6601 C 0 0 0 0 0 0 2.7383 8.4972 -0.0667 C 0 0 0 0 0 0 3.5809 7.7731 0.9966 C 0 0 0 0 0 0 4.2045 6.4849 0.4324 C 0 0 0 0 0 0 -1.4482 2.1653 -0.2222 C 0 0 0 0 0 0 -1.3576 2.6208 1.2330 C 0 0 0 0 0 0 -1.8939 1.8909 2.0955 O 0 0 0 0 0 0 -4.7449 -1.1158 3.2207 H 0 0 0 0 0 0 -3.0040 -0.9714 3.0231 H 0 0 0 0 0 0 -4.1048 -0.0351 1.9897 H 0 0 0 0 0 0 -1.9327 -0.3423 1.1211 H 0 0 0 0 0 0 -2.5545 -3.7009 -2.4588 H 0 0 0 0 0 0 -4.7798 -4.4417 -2.3245 H 0 0 0 0 0 0 -3.6459 -5.5374 -1.4954 H 0 0 0 0 0 0 -5.3566 -5.5479 -1.0836 H 0 0 0 0 0 0 -2.0496 -1.0600 -4.1370 H 0 0 0 0 0 0 -0.7796 -0.0184 -3.4799 H 0 0 0 0 0 0 -0.4065 -1.1565 -4.7684 H 0 0 0 0 0 0 1.1098 3.8551 -0.2321 H 0 0 0 0 0 0 4.9419 2.2475 -1.4510 H 0 0 0 0 0 0 3.8857 0.0047 -1.7081 H 0 0 0 0 0 0 2.4897 5.2443 0.6946 H 0 0 0 0 0 0 2.9528 6.5214 -2.0627 H 0 0 0 0 0 0 1.5260 5.6277 -1.6140 H 0 0 0 0 0 0 0.9453 7.2946 0.1097 H 0 0 0 0 0 0 1.1156 8.0734 -1.4448 H 0 0 0 0 0 0 2.2596 9.3738 0.3711 H 0 0 0 0 0 0 3.3878 8.8630 -0.8629 H 0 0 0 0 0 0 2.9509 7.5233 1.8520 H 0 0 0 0 0 0 4.3629 8.4341 1.3703 H 0 0 0 0 0 0 4.7612 5.9678 1.2145 H 0 0 0 0 0 0 4.9240 6.7335 -0.3481 H 0 0 0 0 0 0 -1.4962 3.0477 -0.8588 H 0 0 0 0 0 0 -2.3806 1.6227 -0.3695 H 0 0 0 0 0 0 -0.7853 3.7112 1.4499 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC03752670 > -0.207277 > 5.31162e-05 > 1 > ZINC03752670-295 $$$$ ZINC03752671 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -6.4009 1.2218 5.2965 C 0 0 0 0 0 0 -5.0726 1.2148 5.7953 O 0 0 0 0 0 0 -4.0318 1.1884 4.8874 C 0 0 0 0 0 0 -4.2180 0.9994 3.4963 C 0 0 0 0 0 0 -3.1176 0.9742 2.6197 C 0 0 0 0 0 0 -1.8254 1.1439 3.1427 C 0 0 0 0 0 0 -1.6034 1.3565 4.5232 C 0 0 0 0 0 0 -2.7228 1.3474 5.4013 C 0 0 0 0 0 0 -2.6132 1.5268 6.7643 O 0 0 0 0 0 0 -1.5818 0.8096 7.4260 C 0 0 0 0 0 0 -0.3411 1.5851 5.0369 O 0 0 0 0 0 0 0.7222 1.8199 4.1176 C 0 0 0 0 0 0 -3.2992 0.7664 1.1887 C 0 0 0 0 0 0 -2.7545 1.4133 0.1039 C 0 0 0 0 0 0 -3.2536 0.7312 -1.0618 C 0 0 0 0 0 0 -3.0568 0.8764 -2.4529 C 0 0 0 0 0 0 -3.7182 0.0473 -3.3953 C 0 0 0 0 0 0 -4.6005 -0.9469 -2.9266 C 0 0 0 0 0 0 -4.8108 -1.1304 -1.5471 C 0 0 0 0 0 0 -4.1373 -0.2994 -0.6353 C 0 0 0 0 0 0 -4.1323 -0.2443 0.7414 N 0 0 0 0 0 0 -4.5959 -0.8779 1.3686 H 0 0 0 0 0 0 -3.5584 0.1327 -4.7630 O 0 0 0 0 0 0 -2.5759 1.0161 -5.2971 C 0 0 0 0 0 0 -3.1345 2.4511 -5.3944 C 0 0 0 0 0 0 -2.1316 3.3914 -6.0827 C 0 0 0 0 0 0 -1.7416 2.8680 -7.4752 C 0 0 0 0 0 0 -1.2051 1.4291 -7.3954 C 0 0 0 0 0 0 -2.2100 0.4967 -6.6974 C 0 0 0 0 0 0 -1.8366 2.6110 0.1140 C 0 0 0 0 0 0 -0.4335 2.1843 -0.3141 C 0 0 0 0 0 0 0.3697 1.8672 0.5910 O 0 0 0 0 0 0 -6.5692 2.0608 4.6197 H 0 0 0 0 0 0 -6.6382 0.2886 4.7844 H 0 0 0 0 0 0 -7.0959 1.3261 6.1294 H 0 0 0 0 0 0 -5.2009 0.8788 3.0709 H 0 0 0 0 0 0 -1.0055 1.1110 2.4422 H 0 0 0 0 0 0 -1.3524 -0.1382 6.9361 H 0 0 0 0 0 0 -0.6724 1.4069 7.4921 H 0 0 0 0 0 0 -1.8988 0.5859 8.4441 H 0 0 0 0 0 0 1.6205 2.0983 4.6675 H 0 0 0 0 0 0 0.9576 0.9257 3.5387 H 0 0 0 0 0 0 0.4921 2.6373 3.4316 H 0 0 0 0 0 0 -2.3507 1.6393 -2.7461 H 0 0 0 0 0 0 -5.1043 -1.5814 -3.6403 H 0 0 0 0 0 0 -5.4749 -1.9038 -1.1983 H 0 0 0 0 0 0 -1.6642 0.9966 -4.6973 H 0 0 0 0 0 0 -4.0714 2.4391 -5.9514 H 0 0 0 0 0 0 -3.3756 2.8381 -4.4048 H 0 0 0 0 0 0 -1.2397 3.4814 -5.4594 H 0 0 0 0 0 0 -2.5541 4.3931 -6.1616 H 0 0 0 0 0 0 -0.9903 3.5215 -7.9200 H 0 0 0 0 0 0 -2.6102 2.8998 -8.1342 H 0 0 0 0 0 0 -0.2637 1.4218 -6.8434 H 0 0 0 0 0 0 -0.9811 1.0558 -8.3948 H 0 0 0 0 0 0 -1.7910 -0.5066 -6.6149 H 0 0 0 0 0 0 -3.1129 0.4072 -7.3020 H 0 0 0 0 0 0 -1.7855 3.0782 1.0961 H 0 0 0 0 0 0 -2.1926 3.3738 -0.5772 H 0 0 0 0 0 0 -0.1807 2.2161 -1.5382 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC03752671 > -3.47203 > 8.56475e-05 > 1 > ZINC03752671-296 $$$$ ZINC03757394 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.0803 1.9369 14.0194 C 0 0 0 0 0 0 -3.2823 1.5037 12.7813 C 0 0 0 0 0 0 -2.3629 2.6034 12.2122 C 0 0 1 0 0 0 -2.9702 3.5010 12.0806 H 0 0 0 0 0 0 -1.2084 2.9687 13.1599 C 0 0 0 0 0 0 -1.8338 2.2145 10.8381 C 0 0 0 0 0 0 -1.0115 1.0857 10.6743 C 0 0 0 0 0 0 -0.5327 0.7538 9.3966 C 0 0 0 0 0 0 -0.8602 1.5254 8.2628 C 0 0 0 0 0 0 -1.7037 2.6589 8.4098 C 0 0 0 0 0 0 -2.1697 2.9906 9.7098 C 0 0 0 0 0 0 -2.0161 3.4042 7.2298 C 0 0 0 0 0 0 -1.4276 2.9809 6.0193 C 0 0 0 0 0 0 -0.5943 1.8609 5.9862 C 0 0 0 0 0 0 -0.3369 1.1306 7.0860 N 0 0 0 0 0 0 -0.0123 1.3709 4.7229 C 0 0 0 0 0 0 -0.8843 1.0112 3.6728 C 0 0 0 0 0 0 -0.4064 0.5288 2.4392 C 0 0 0 0 0 0 0.9909 0.4076 2.2512 C 0 0 0 0 0 0 1.8757 0.7680 3.2834 C 0 0 0 0 0 0 1.3846 1.2456 4.5157 C 0 0 0 0 0 0 2.2787 1.6181 5.4859 O 0 0 0 0 0 0 2.8711 0.5205 6.1596 C 0 0 0 0 0 0 -1.3470 0.2014 1.4870 O 0 0 0 0 0 0 -0.8908 -0.2057 0.2065 C 0 0 0 0 0 0 -2.9325 4.6082 7.1622 C 0 0 0 0 0 0 -3.7723 4.8333 8.0604 O 0 0 0 0 0 0 -3.4280 2.1491 14.8658 H 0 0 0 0 0 0 -4.6680 2.8319 13.8125 H 0 0 0 0 0 0 -4.7714 1.1517 14.3259 H 0 0 0 0 0 0 -3.9964 1.2200 12.0061 H 0 0 0 0 0 0 -2.7078 0.6047 13.0051 H 0 0 0 0 0 0 -0.5667 2.1120 13.3637 H 0 0 0 0 0 0 -0.5881 3.7506 12.7201 H 0 0 0 0 0 0 -1.5757 3.3473 14.1128 H 0 0 0 0 0 0 -0.7435 0.4775 11.5244 H 0 0 0 0 0 0 0.1032 -0.1048 9.2632 H 0 0 0 0 0 0 -2.7939 3.8561 9.8611 H 0 0 0 0 0 0 -1.6411 3.5422 5.1196 H 0 0 0 0 0 0 -1.9492 1.1099 3.8275 H 0 0 0 0 0 0 1.4096 0.0477 1.3250 H 0 0 0 0 0 0 2.9409 0.6897 3.1286 H 0 0 0 0 0 0 3.4527 0.8851 7.0059 H 0 0 0 0 0 0 2.1157 -0.1660 6.5453 H 0 0 0 0 0 0 3.5419 -0.0326 5.5019 H 0 0 0 0 0 0 -0.3170 -1.1314 0.2645 H 0 0 0 0 0 0 -0.2844 0.5687 -0.2652 H 0 0 0 0 0 0 -1.7499 -0.3900 -0.4384 H 0 0 0 0 0 0 -2.8528 5.3461 6.1527 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 M CHG 1 49 -1 M END > ZINC03757394 > 3_R_6_2_5_4 > -18.2887 > 5.32096e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03757394-297 $$$$ ZINC03757475 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -10.3602 0.9730 11.4565 C 0 0 0 0 0 0 -10.0853 2.1702 10.5391 C 0 0 0 0 0 0 -9.2464 1.7891 9.3106 C 0 0 0 0 0 0 -8.9682 2.9857 8.3901 C 0 0 0 0 0 0 -8.1388 2.5908 7.1846 C 0 0 0 0 0 0 -8.7607 2.2243 5.9802 C 0 0 0 0 0 0 -7.9698 1.8515 4.8813 C 0 0 0 0 0 0 -6.5612 1.8385 4.9557 C 0 0 0 0 0 0 -5.9215 2.2218 6.1652 C 0 0 0 0 0 0 -6.7329 2.5840 7.2728 C 0 0 0 0 0 0 -4.4918 2.2012 6.1894 C 0 0 0 0 0 0 -3.8289 1.7612 5.0241 C 0 0 0 0 0 0 -4.5540 1.3870 3.8909 C 0 0 0 0 0 0 -5.8970 1.4501 3.8500 N 0 0 0 0 0 0 -3.8789 0.9751 2.6461 C 0 0 0 0 0 0 -2.9866 1.8795 2.0311 C 0 0 0 0 0 0 -2.3089 1.5629 0.8380 C 0 0 0 0 0 0 -2.5299 0.2972 0.2453 C 0 0 0 0 0 0 -3.4099 -0.6200 0.8474 C 0 0 0 0 0 0 -4.0859 -0.2895 2.0397 C 0 0 0 0 0 0 -4.9103 -1.2221 2.6145 O 0 0 0 0 0 0 -6.1585 -1.3550 1.9560 C 0 0 0 0 0 0 -1.4664 2.5233 0.3217 O 0 0 0 0 0 0 -0.7066 2.1981 -0.8318 C 0 0 0 0 0 0 -3.6225 2.6191 7.3571 C 0 0 0 0 0 0 -4.0697 3.3494 8.2677 O 0 0 0 0 0 0 -10.9075 0.1902 10.9308 H 0 0 0 0 0 0 -9.4292 0.5405 11.8252 H 0 0 0 0 0 0 -10.9526 1.2723 12.3213 H 0 0 0 0 0 0 -9.5671 2.9456 11.1051 H 0 0 0 0 0 0 -11.0324 2.6039 10.2163 H 0 0 0 0 0 0 -9.7554 1.0085 8.7441 H 0 0 0 0 0 0 -8.2957 1.3623 9.6352 H 0 0 0 0 0 0 -8.4377 3.7655 8.9392 H 0 0 0 0 0 0 -9.9043 3.4312 8.0524 H 0 0 0 0 0 0 -9.8370 2.2214 5.8986 H 0 0 0 0 0 0 -8.4341 1.5616 3.9540 H 0 0 0 0 0 0 -6.2886 2.8577 8.2163 H 0 0 0 0 0 0 -2.7479 1.7252 5.0299 H 0 0 0 0 0 0 -2.8245 2.8422 2.4942 H 0 0 0 0 0 0 -2.0335 0.0029 -0.6656 H 0 0 0 0 0 0 -3.5617 -1.5904 0.4002 H 0 0 0 0 0 0 -6.0403 -1.8051 0.9701 H 0 0 0 0 0 0 -6.8126 -1.9979 2.5444 H 0 0 0 0 0 0 -6.6545 -0.3898 1.8419 H 0 0 0 0 0 0 -0.0612 1.3368 -0.6541 H 0 0 0 0 0 0 -0.0668 3.0419 -1.0895 H 0 0 0 0 0 0 -1.3508 1.9985 -1.6890 H 0 0 0 0 0 0 -2.4263 2.2463 7.3566 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 M CHG 1 49 -1 M END > ZINC03757475 > -16.2851 > 0.000107146 > 1 > ZINC03757475-298 $$$$ ZINC03781071 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.5204 12.2386 4.1718 C 0 0 0 0 0 0 2.2800 11.7689 2.7205 C 0 0 0 0 0 0 3.6236 11.8605 1.9705 C 0 0 0 0 0 0 1.2667 12.7352 2.0763 C 0 0 0 0 0 0 1.7413 10.3292 2.6374 C 0 0 0 0 0 0 1.4811 9.5488 3.7908 C 0 0 0 0 0 0 0.9879 8.2343 3.6762 C 0 0 0 0 0 0 0.7585 7.6609 2.4093 C 0 0 0 0 0 0 0.9875 8.4413 1.2558 C 0 0 0 0 0 0 1.4805 9.7553 1.3709 C 0 0 0 0 0 0 0.2130 6.2619 2.3140 C 0 0 0 0 0 0 -0.7885 5.9628 2.9634 O 0 0 0 0 0 0 0.8691 5.3719 1.5350 N 0 0 0 0 0 0 2.1798 5.5550 0.9056 C 0 0 0 0 0 0 2.6609 4.1496 0.5411 C 0 0 0 0 0 0 1.3668 3.3724 0.3277 C 0 0 2 0 0 0 0.9940 3.6092 -0.6705 H 0 0 0 0 0 0 0.4134 3.9935 1.3543 C 0 0 0 0 0 0 1.5164 1.8490 0.4394 C 0 0 0 0 0 0 0.2699 1.2484 0.1241 O 0 0 0 0 0 0 0.2069 -0.1287 0.0859 C 0 0 0 0 0 0 1.2888 -0.9865 0.4086 C 0 0 0 0 0 0 1.1363 -2.3855 0.3336 C 0 0 0 0 0 0 -0.0915 -2.9575 -0.0611 C 0 0 0 0 0 0 -1.1693 -2.1031 -0.3763 C 0 0 0 0 0 0 -1.0199 -0.7035 -0.3020 C 0 0 0 0 0 0 -0.2467 -4.4527 -0.1448 C 0 0 0 0 0 0 -1.3504 -4.9233 -0.5006 O 0 0 0 0 0 0 3.2494 11.6087 4.6831 H 0 0 0 0 0 0 2.9060 13.2581 4.1996 H 0 0 0 0 0 0 1.5986 12.2325 4.7549 H 0 0 0 0 0 0 3.5219 11.6195 0.9125 H 0 0 0 0 0 0 4.0466 12.8637 2.0301 H 0 0 0 0 0 0 4.3552 11.1701 2.3923 H 0 0 0 0 0 0 0.2984 12.6763 2.5751 H 0 0 0 0 0 0 1.6057 13.7696 2.1387 H 0 0 0 0 0 0 1.1021 12.5157 1.0216 H 0 0 0 0 0 0 1.6456 9.9344 4.7846 H 0 0 0 0 0 0 0.7843 7.6575 4.5678 H 0 0 0 0 0 0 0.7746 8.0388 0.2762 H 0 0 0 0 0 0 1.6499 10.3251 0.4697 H 0 0 0 0 0 0 2.0663 6.1527 0.0012 H 0 0 0 0 0 0 2.8890 6.0602 1.5637 H 0 0 0 0 0 0 3.2195 3.7235 1.3762 H 0 0 0 0 0 0 3.3098 4.1379 -0.3354 H 0 0 0 0 0 0 -0.6229 3.9488 1.0146 H 0 0 0 0 0 0 0.4695 3.4715 2.3112 H 0 0 0 0 0 0 1.8309 1.5707 1.4466 H 0 0 0 0 0 0 2.2807 1.5096 -0.2618 H 0 0 0 0 0 0 2.2485 -0.6052 0.7168 H 0 0 0 0 0 0 1.9609 -3.0402 0.5772 H 0 0 0 0 0 0 -2.1113 -2.5392 -0.6770 H 0 0 0 0 0 0 -1.8561 -0.0676 -0.5487 H 0 0 0 0 0 0 0.7352 -5.1740 0.1427 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC03781071 > 16_R_19_18_15_17 > 35.6285 > 0.000103174 > 1 > 16_R_19_18_15_17 > 16_R_19_18_15_17 > ZINC03781071-299 $$$$ ZINC03781112 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -2.8744 -0.6191 -3.4466 C 0 0 0 0 0 0 -1.6978 0.1277 -3.1741 O 0 0 0 0 0 0 -1.2950 1.1005 -4.0668 C 0 0 0 0 0 0 -2.0827 1.4463 -5.1944 C 0 0 0 0 0 0 -1.6651 2.4355 -6.0982 C 0 0 0 0 0 0 -0.4393 3.1006 -5.9039 C 0 0 0 0 0 0 0.3388 2.7735 -4.7737 C 0 0 0 0 0 0 -0.0590 1.7779 -3.8407 C 0 0 0 0 0 0 0.8388 1.4469 -2.6157 C 0 0 0 0 0 0 0.0799 1.7211 -1.2836 C 0 0 0 0 0 0 0.9502 1.3560 -0.0613 C 0 0 0 0 0 0 2.2202 2.2276 -0.0507 C 0 0 0 0 0 0 3.0158 1.9632 -1.3429 C 0 0 0 0 0 0 2.1413 2.3096 -2.5669 C 0 0 0 0 0 0 3.4282 0.4805 -1.4084 C 0 0 0 0 0 0 2.1571 -0.3895 -1.4178 C 0 0 0 0 0 0 1.3427 -0.1351 -0.1316 C 0 0 0 0 0 0 1.2981 -0.0408 -2.6528 C 0 0 0 0 0 0 0.0324 4.1668 -6.8405 C 0 0 0 0 0 0 0.6979 5.1189 -6.4267 O 0 0 0 0 0 0 -0.3361 4.0472 -8.2793 C 0 0 0 0 0 0 -0.3680 2.7924 -8.9328 C 0 0 0 0 0 0 -0.7329 2.7056 -10.2911 C 0 0 0 0 0 0 -1.0599 3.8671 -11.0231 C 0 0 0 0 0 0 -1.0019 5.1212 -10.3774 C 0 0 0 0 0 0 -0.6376 5.2128 -9.0184 C 0 0 0 0 0 0 -1.4630 3.7687 -12.4702 C 0 0 0 0 0 0 -1.7470 4.8197 -13.0873 O 0 0 0 0 0 0 -3.7607 0.0166 -3.4395 H 0 0 0 0 0 0 -2.8058 -1.1398 -4.4027 H 0 0 0 0 0 0 -3.0060 -1.3733 -2.6710 H 0 0 0 0 0 0 -3.0278 0.9680 -5.3977 H 0 0 0 0 0 0 -2.2954 2.6804 -6.9425 H 0 0 0 0 0 0 1.2609 3.3197 -4.6552 H 0 0 0 0 0 0 -0.8457 1.1533 -1.2222 H 0 0 0 0 0 0 -0.2145 2.7701 -1.2347 H 0 0 0 0 0 0 0.3811 1.5377 0.8510 H 0 0 0 0 0 0 1.9549 3.2832 0.0221 H 0 0 0 0 0 0 2.8302 2.0016 0.8248 H 0 0 0 0 0 0 3.9102 2.5872 -1.3503 H 0 0 0 0 0 0 1.8929 3.3712 -2.5273 H 0 0 0 0 0 0 2.7330 2.1561 -3.4705 H 0 0 0 0 0 0 4.0599 0.2230 -0.5574 H 0 0 0 0 0 0 4.0235 0.2913 -2.3029 H 0 0 0 0 0 0 2.4410 -1.4414 -1.4643 H 0 0 0 0 0 0 1.9258 -0.4147 0.7467 H 0 0 0 0 0 0 0.4495 -0.7614 -0.1206 H 0 0 0 0 0 0 1.8609 -0.2318 -3.5673 H 0 0 0 0 0 0 0.4522 -0.7238 -2.6810 H 0 0 0 0 0 0 -0.1169 1.8864 -8.4011 H 0 0 0 0 0 0 -0.7675 1.7473 -10.7907 H 0 0 0 0 0 0 -1.2434 6.0106 -10.9425 H 0 0 0 0 0 0 -0.5996 6.1833 -8.5451 H 0 0 0 0 0 0 -1.5061 2.6376 -13.0046 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC03781112 > 61.6576 > 4.32557e-05 > 1 > ZINC03781112-300 $$$$ ZINC03782569 3D Structure written by MMmdl. 60 61 0 0 1 0 999 V2000 3.8109 2.6270 -2.2971 C 0 0 0 0 0 0 2.6651 3.2559 -3.0819 C 0 0 0 0 0 0 1.9472 4.3460 -2.5290 C 0 0 0 0 0 0 0.8935 4.9449 -3.2778 C 0 0 0 0 0 0 0.5207 4.3940 -4.5242 C 0 0 0 0 0 0 1.2115 3.2831 -5.0551 C 0 0 0 0 0 0 2.3116 2.7396 -4.3487 C 0 0 0 0 0 0 3.0420 1.7084 -4.8840 O 0 0 0 0 0 0 3.9160 2.1263 -5.9200 C 0 0 0 0 0 0 0.8075 2.7610 -6.2617 O 0 0 0 0 0 0 0.3905 1.4043 -6.2046 C 0 0 0 0 0 0 -0.6420 5.0155 -5.2813 C 0 0 0 0 0 0 0.1611 6.0326 -2.8477 O 0 0 0 0 0 0 0.8866 7.1598 -2.3713 C 0 0 0 0 0 0 2.3475 4.8397 -1.1983 C 0 0 0 0 0 0 1.6360 4.7524 -0.0569 C 0 0 0 0 0 0 0.2710 4.0817 0.0410 C 0 0 0 0 0 0 0.3537 2.5503 -0.0608 C 0 0 0 0 0 0 -1.0282 1.8867 -0.0144 C 0 0 0 0 0 0 -0.9539 0.3633 -0.1853 C 0 0 0 0 0 0 -2.3425 -0.2919 -0.1829 C 0 0 0 0 0 0 -2.2803 -1.7911 -0.4113 C 0 0 0 0 0 0 -1.9865 -2.3112 -1.6848 C 0 0 0 0 0 0 -1.9462 -3.7054 -1.8503 C 0 0 0 0 0 0 -2.2008 -4.5201 -0.7344 C 0 0 0 0 0 0 -2.4863 -4.0322 0.4873 N 0 0 0 0 0 0 -2.5178 -2.6942 0.6427 C 0 0 0 0 0 0 2.1900 5.3694 1.2638 C 0 0 0 0 0 0 2.6097 6.5446 1.1764 O 0 0 0 0 0 0 3.4771 2.3582 -1.2938 H 0 0 0 0 0 0 4.1959 1.7212 -2.7623 H 0 0 0 0 0 0 4.6337 3.3351 -2.2021 H 0 0 0 0 0 0 3.3676 2.4969 -6.7866 H 0 0 0 0 0 0 4.5889 2.9117 -5.5723 H 0 0 0 0 0 0 4.5246 1.2831 -6.2452 H 0 0 0 0 0 0 1.2338 0.7229 -6.3134 H 0 0 0 0 0 0 -0.1285 1.1739 -5.2722 H 0 0 0 0 0 0 -0.2989 1.2055 -7.0247 H 0 0 0 0 0 0 -0.4559 6.0776 -5.4402 H 0 0 0 0 0 0 -0.8092 4.5563 -6.2543 H 0 0 0 0 0 0 -1.5562 4.9150 -4.6965 H 0 0 0 0 0 0 0.3741 8.0707 -2.6785 H 0 0 0 0 0 0 0.9285 7.1663 -1.2819 H 0 0 0 0 0 0 1.9031 7.2053 -2.7654 H 0 0 0 0 0 0 3.3033 5.3413 -1.1464 H 0 0 0 0 0 0 -0.3692 4.4807 -0.7444 H 0 0 0 0 0 0 -0.1989 4.3654 0.9842 H 0 0 0 0 0 0 0.9768 2.1749 0.7527 H 0 0 0 0 0 0 0.8561 2.2721 -0.9867 H 0 0 0 0 0 0 -1.6520 2.3120 -0.8015 H 0 0 0 0 0 0 -1.5119 2.1312 0.9322 H 0 0 0 0 0 0 -0.4409 0.1374 -1.1210 H 0 0 0 0 0 0 -0.3429 -0.0627 0.6119 H 0 0 0 0 0 0 -2.8459 -0.0865 0.7631 H 0 0 0 0 0 0 -2.9639 0.1515 -0.9621 H 0 0 0 0 0 0 -1.7939 -1.6529 -2.5196 H 0 0 0 0 0 0 -1.7206 -4.1427 -2.8109 H 0 0 0 0 0 0 -2.1774 -5.5959 -0.8267 H 0 0 0 0 0 0 -2.7457 -2.3362 1.6360 H 0 0 0 0 0 0 2.1829 4.6258 2.2683 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC03782569 > -11.5061 > 6.44466e-05 > 1 > ZINC03782569-301 $$$$ ZINC03783282 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.6143 6.6933 -7.1431 C 0 0 0 0 0 0 4.0504 5.2796 -6.9599 C 0 0 0 0 0 0 4.3772 4.6921 -5.5781 C 0 0 0 0 0 0 3.8176 3.2750 -5.3826 C 0 0 0 0 0 0 4.1504 2.7270 -4.0368 C 0 0 0 0 0 0 5.3023 2.0471 -3.7871 N 0 0 0 0 0 0 5.1893 1.8514 -2.4751 C 0 0 0 0 0 0 4.0371 2.3483 -1.9793 N 0 0 0 0 0 0 3.3547 2.9338 -2.9928 N 0 0 0 0 0 0 3.4237 2.3027 -0.6563 C 0 0 0 0 0 0 4.3703 2.7243 0.4465 C 0 0 0 0 0 0 4.6942 1.8397 1.4898 C 0 0 0 0 0 0 5.6764 2.2219 2.4094 C 0 0 0 0 0 0 6.3495 3.4451 2.2243 C 0 0 0 0 0 0 5.9568 4.3459 1.2923 N 0 0 0 0 0 0 5.0145 3.9745 0.4095 C 0 0 0 0 0 0 7.4657 3.8580 3.0962 C 0 0 0 0 0 0 7.3148 5.0494 3.8444 C 0 0 0 0 0 0 8.3024 5.4793 4.7498 C 0 0 0 0 0 0 9.4655 4.7117 4.9245 C 0 0 0 0 0 0 9.6379 3.5306 4.1797 C 0 0 0 0 0 0 8.6619 3.0956 3.2519 C 0 0 0 0 0 0 8.9462 1.8398 2.4588 C 0 0 0 0 0 0 8.3995 1.6517 1.3496 O 0 0 0 0 0 0 6.2155 1.1132 -1.6657 C 0 0 0 0 0 0 5.8267 -0.3451 -1.3803 C 0 0 0 0 0 0 6.8464 -1.0490 -0.4728 C 0 0 0 0 0 0 6.4669 -2.5029 -0.1698 C 0 0 0 0 0 0 4.3703 7.0862 -8.1303 H 0 0 0 0 0 0 4.2057 7.3802 -6.4011 H 0 0 0 0 0 0 5.7002 6.7001 -7.0419 H 0 0 0 0 0 0 4.4519 4.6287 -7.7379 H 0 0 0 0 0 0 2.9692 5.3018 -7.1023 H 0 0 0 0 0 0 3.9799 5.3418 -4.7968 H 0 0 0 0 0 0 5.4586 4.6677 -5.4337 H 0 0 0 0 0 0 4.2202 2.6031 -6.1409 H 0 0 0 0 0 0 2.7344 3.2746 -5.5060 H 0 0 0 0 0 0 3.0630 1.2886 -0.4844 H 0 0 0 0 0 0 2.5526 2.9590 -0.6377 H 0 0 0 0 0 0 4.2395 0.8629 1.5598 H 0 0 0 0 0 0 6.0130 1.5413 3.1770 H 0 0 0 0 0 0 4.7879 4.6864 -0.3707 H 0 0 0 0 0 0 6.4145 5.6317 3.7165 H 0 0 0 0 0 0 8.1633 6.3910 5.3104 H 0 0 0 0 0 0 10.2303 5.0256 5.6185 H 0 0 0 0 0 0 10.5376 2.9435 4.3005 H 0 0 0 0 0 0 7.1590 1.1324 -2.2118 H 0 0 0 0 0 0 6.4237 1.6511 -0.7417 H 0 0 0 0 0 0 4.8488 -0.3722 -0.9011 H 0 0 0 0 0 0 5.7292 -0.8829 -2.3238 H 0 0 0 0 0 0 7.8348 -1.0175 -0.9336 H 0 0 0 0 0 0 6.9449 -0.4971 0.4652 H 0 0 0 0 0 0 7.2127 -2.9625 0.4797 H 0 0 0 0 0 0 5.5046 -2.5605 0.3388 H 0 0 0 0 0 0 6.4076 -3.0952 -1.0827 H 0 0 0 0 0 0 9.7550 1.0134 2.9379 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03783282 > -39.1932 > 0.000121603 > 1 > ZINC03783282-302 $$$$ ZINC03784184 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -4.1251 0.5333 -3.4884 C 0 0 0 0 0 0 -2.7788 0.8641 -3.1824 O 0 0 0 0 0 0 -2.0335 1.5817 -4.0963 C 0 0 0 0 0 0 -2.5813 2.0055 -5.3345 C 0 0 0 0 0 0 -1.8169 2.7385 -6.2563 C 0 0 0 0 0 0 -0.4831 3.0744 -5.9566 C 0 0 0 0 0 0 0.0728 2.6397 -4.7370 C 0 0 0 0 0 0 -0.6768 1.8981 -3.7845 C 0 0 0 0 0 0 -0.0213 1.4496 -2.4484 C 0 0 0 0 0 0 -0.7723 2.0638 -1.2302 C 0 0 0 0 0 0 -0.1523 1.5907 0.1027 C 0 0 0 0 0 0 1.3132 2.0578 0.1869 C 0 0 0 0 0 0 2.0986 1.4463 -0.9886 C 0 0 0 0 0 0 1.4694 1.9026 -2.3221 C 0 0 0 0 0 0 2.0586 -0.0909 -0.9003 C 0 0 0 0 0 0 0.5926 -0.5561 -0.9836 C 0 0 0 0 0 0 -0.2132 0.0506 0.1848 C 0 0 0 0 0 0 -0.0205 -0.1031 -2.3266 C 0 0 0 0 0 0 0.3600 3.8477 -6.9320 C 0 0 0 0 0 0 1.5642 3.6180 -7.0269 O 0 0 0 0 0 0 -0.3046 4.8201 -7.5774 N 0 0 0 0 0 0 0.1307 5.7136 -8.5929 C 0 0 0 0 0 0 -0.7469 6.7652 -8.9336 C 0 0 0 0 0 0 -0.4073 7.6800 -9.9486 C 0 0 0 0 0 0 0.8129 7.5593 -10.6457 C 0 0 0 0 0 0 1.6906 6.5071 -10.3060 C 0 0 0 0 0 0 1.3565 5.5878 -9.2904 C 0 0 0 0 0 0 1.1673 8.5351 -11.7360 C 0 0 0 0 0 0 2.2556 8.3961 -12.3374 O 0 0 0 0 0 0 -4.1899 -0.0932 -4.3789 H 0 0 0 0 0 0 -4.5510 -0.0309 -2.6589 H 0 0 0 0 0 0 -4.7351 1.4272 -3.6247 H 0 0 0 0 0 0 -3.5973 1.7761 -5.6135 H 0 0 0 0 0 0 -2.2602 3.0259 -7.1989 H 0 0 0 0 0 0 1.1038 2.9051 -4.5645 H 0 0 0 0 0 0 -1.8261 1.7948 -1.2282 H 0 0 0 0 0 0 -0.7462 3.1525 -1.2900 H 0 0 0 0 0 0 -0.7150 2.0199 0.9323 H 0 0 0 0 0 0 1.3667 3.1469 0.1531 H 0 0 0 0 0 0 1.7552 1.7568 1.1375 H 0 0 0 0 0 0 3.1349 1.7836 -0.9449 H 0 0 0 0 0 0 1.5438 2.9891 -2.3877 H 0 0 0 0 0 0 2.0615 1.4952 -3.1430 H 0 0 0 0 0 0 2.5142 -0.4307 0.0307 H 0 0 0 0 0 0 2.6431 -0.5324 -1.7088 H 0 0 0 0 0 0 0.5562 -1.6443 -0.9218 H 0 0 0 0 0 0 0.1875 -0.2933 1.1391 H 0 0 0 0 0 0 -1.2492 -0.2889 0.1452 H 0 0 0 0 0 0 0.5348 -0.5388 -3.1581 H 0 0 0 0 0 0 -1.0249 -0.5141 -2.3967 H 0 0 0 0 0 0 -1.2579 4.9365 -7.2810 H 0 0 0 0 0 0 -1.6905 6.8882 -8.4248 H 0 0 0 0 0 0 -1.0790 8.4857 -10.2092 H 0 0 0 0 0 0 2.6247 6.4137 -10.8416 H 0 0 0 0 0 0 2.0562 4.7950 -9.0768 H 0 0 0 0 0 0 0.3571 9.4506 -12.0054 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03784184 > 43.8129 > 0.000128318 > 1 > ZINC03784184-303 $$$$ ZINC03784314 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -4.2345 13.3631 10.2772 C 0 0 0 0 0 0 -5.3094 13.1662 9.1999 C 0 0 0 0 0 0 -5.9811 14.4985 8.8306 C 0 0 0 0 0 0 -4.7366 12.4591 8.0030 C 0 0 0 0 0 0 -4.2593 13.0159 6.8417 C 0 0 0 0 0 0 -3.6683 11.8089 5.7329 S 0 0 0 0 0 0 -4.0870 10.5668 6.9114 C 0 0 0 0 0 0 -4.6243 11.0670 8.0267 N 0 0 0 0 0 0 -3.8809 9.1376 6.7199 C 0 0 0 0 0 0 -3.3456 8.5907 5.6112 C 0 0 0 0 0 0 -3.1148 7.1561 5.3662 C 0 0 0 0 0 0 -3.4376 6.1577 6.3138 C 0 0 0 0 0 0 -3.2019 4.7997 6.0271 C 0 0 0 0 0 0 -2.6402 4.4227 4.7934 C 0 0 0 0 0 0 -2.2995 5.4071 3.8363 C 0 0 0 0 0 0 -2.5495 6.7653 4.1329 C 0 0 0 0 0 0 -1.7127 5.0305 2.5028 C 0 0 0 0 0 0 -1.7749 5.7997 1.5415 O 0 0 0 0 0 0 -1.0958 3.8494 2.4570 N 0 0 0 0 0 0 -0.5111 3.1873 1.2981 C 0 0 0 0 0 0 -0.7642 1.6455 1.3040 C 0 0 0 0 0 0 -0.0414 0.9703 0.1019 C 0 0 0 0 0 0 -0.6642 1.3079 -1.2669 C 0 0 0 0 0 0 -2.1600 0.9648 -1.2957 C 0 0 0 0 0 0 -2.9092 1.6644 -0.1532 C 0 0 0 0 0 0 -2.2851 1.3266 1.2145 C 0 0 0 0 0 0 -0.2437 1.0420 2.6451 C 0 0 0 0 0 0 0.7315 0.2604 2.6159 O 0 0 0 0 0 0 -3.8147 12.4039 10.5829 H 0 0 0 0 0 0 -3.4139 13.9791 9.9086 H 0 0 0 0 0 0 -4.6450 13.8423 11.1658 H 0 0 0 0 0 0 -6.0846 12.5303 9.6307 H 0 0 0 0 0 0 -6.7614 14.3459 8.0842 H 0 0 0 0 0 0 -6.4463 14.9566 9.7034 H 0 0 0 0 0 0 -5.2637 15.2126 8.4264 H 0 0 0 0 0 0 -4.2162 14.0583 6.5695 H 0 0 0 0 0 0 -4.1906 8.5144 7.5432 H 0 0 0 0 0 0 -3.0466 9.2455 4.8062 H 0 0 0 0 0 0 -3.8683 6.4104 7.2695 H 0 0 0 0 0 0 -3.4493 4.0390 6.7530 H 0 0 0 0 0 0 -2.4705 3.3713 4.5946 H 0 0 0 0 0 0 -2.2983 7.5126 3.3936 H 0 0 0 0 0 0 -1.0957 3.2478 3.2843 H 0 0 0 0 0 0 0.5623 3.3769 1.3205 H 0 0 0 0 0 0 -0.8831 3.6428 0.3817 H 0 0 0 0 0 0 -0.0655 -0.1134 0.2304 H 0 0 0 0 0 0 1.0152 1.2408 0.1093 H 0 0 0 0 0 0 -0.5202 2.3637 -1.4951 H 0 0 0 0 0 0 -0.1436 0.7550 -2.0491 H 0 0 0 0 0 0 -2.5914 1.2489 -2.2557 H 0 0 0 0 0 0 -2.2860 -0.1148 -1.2039 H 0 0 0 0 0 0 -2.9028 2.7437 -0.3077 H 0 0 0 0 0 0 -3.9570 1.3642 -0.1593 H 0 0 0 0 0 0 -2.8300 1.8471 2.0029 H 0 0 0 0 0 0 -2.4355 0.2646 1.4161 H 0 0 0 0 0 0 -0.8267 1.4087 3.6946 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03784314 > -11.6634 > 9.84343e-05 > 1 > ZINC03784314-304 $$$$ ZINC03784477 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.9148 9.8894 -1.2209 C 0 0 0 0 0 0 5.5533 10.1804 -0.5595 C 0 0 0 0 0 0 4.9751 11.4532 -1.2152 C 0 0 0 0 0 0 5.7645 10.4787 0.9379 C 0 0 0 0 0 0 4.6341 8.9555 -0.7152 C 0 0 0 0 0 0 5.0270 7.7138 -0.1671 C 0 0 0 0 0 0 4.2131 6.5721 -0.2913 C 0 0 0 0 0 0 2.9769 6.6322 -0.9756 C 0 0 0 0 0 0 2.5779 7.8770 -1.5181 C 0 0 0 0 0 0 3.3933 9.0181 -1.3923 C 0 0 0 0 0 0 2.1599 5.4570 -1.0755 N 0 0 0 0 0 0 2.3369 4.3171 -0.1800 C 0 0 0 0 0 0 1.0882 3.4488 -0.3712 C 0 0 1 0 0 0 0.3343 3.7745 0.3480 H 0 0 0 0 0 0 0.5941 3.8169 -1.7702 C 0 0 0 0 0 0 1.2257 5.1772 -2.0088 C 0 0 0 0 0 0 0.8888 5.8797 -2.9610 O 0 0 0 0 0 0 1.3412 1.9510 -0.1595 C 0 0 0 0 0 0 0.1048 1.2684 -0.2898 O 0 0 0 0 0 0 0.0956 -0.0962 -0.0912 C 0 0 0 0 0 0 1.2486 -0.8685 0.1993 C 0 0 0 0 0 0 1.1442 -2.2604 0.3924 C 0 0 0 0 0 0 -0.1048 -2.9099 0.2999 C 0 0 0 0 0 0 -1.2512 -2.1411 0.0074 C 0 0 0 0 0 0 -1.1499 -0.7487 -0.1863 C 0 0 0 0 0 0 -0.2105 -4.3968 0.5105 C 0 0 0 0 0 0 -1.3355 -4.9376 0.4213 O 0 0 0 0 0 0 6.7931 9.6536 -2.2789 H 0 0 0 0 0 0 7.5847 10.7468 -1.1506 H 0 0 0 0 0 0 7.4257 9.0458 -0.7572 H 0 0 0 0 0 0 4.0193 11.7355 -0.7722 H 0 0 0 0 0 0 5.6464 12.3034 -1.0905 H 0 0 0 0 0 0 4.8259 11.3209 -2.2875 H 0 0 0 0 0 0 6.2451 9.6506 1.4585 H 0 0 0 0 0 0 6.3935 11.3571 1.0854 H 0 0 0 0 0 0 4.8134 10.6681 1.4371 H 0 0 0 0 0 0 5.9661 7.6239 0.3576 H 0 0 0 0 0 0 4.5658 5.6484 0.1418 H 0 0 0 0 0 0 1.6349 7.9854 -2.0331 H 0 0 0 0 0 0 3.0331 9.9355 -1.8300 H 0 0 0 0 0 0 2.4448 4.6303 0.8594 H 0 0 0 0 0 0 3.2380 3.7752 -0.4718 H 0 0 0 0 0 0 0.9550 3.1210 -2.5279 H 0 0 0 0 0 0 -0.4937 3.8596 -1.8274 H 0 0 0 0 0 0 1.7537 1.7887 0.8378 H 0 0 0 0 0 0 2.0611 1.5802 -0.8913 H 0 0 0 0 0 0 2.2281 -0.4266 0.2816 H 0 0 0 0 0 0 2.0221 -2.8501 0.6151 H 0 0 0 0 0 0 -2.2086 -2.6371 -0.0648 H 0 0 0 0 0 0 -2.0391 -0.1790 -0.4080 H 0 0 0 0 0 0 0.8315 -5.0404 0.7690 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC03784477 > 13_R_18_12_15_14 > 23.5891 > 5.24884e-05 > 1 > 13_R_18_12_15_14 > 13_R_18_12_15_14 > ZINC03784477-305 $$$$ ZINC03784489 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.5536 1.4065 -2.5602 C 0 0 0 0 0 0 4.1624 1.2331 -2.4155 C 0 0 0 0 0 0 3.4985 1.6704 -1.2519 C 0 0 0 0 0 0 4.2567 2.2924 -0.2280 C 0 0 0 0 0 0 5.6476 2.4643 -0.3756 C 0 0 0 0 0 0 6.3095 2.0230 -1.5407 C 0 0 0 0 0 0 7.7960 2.2070 -1.6915 C 0 0 0 0 0 0 8.3481 1.8020 -2.7389 O 0 0 0 0 0 0 2.1373 1.4582 -1.1901 O 0 0 0 0 0 0 1.4530 1.8652 -0.0164 C 0 0 0 0 0 0 -0.0262 1.4901 -0.1700 C 0 0 2 0 0 0 -0.0899 0.4167 -0.3584 H 0 0 0 0 0 0 -0.7473 2.2114 -1.3088 C 0 0 0 0 0 0 -2.1530 2.3905 -0.7635 C 0 0 0 0 0 0 -3.0773 2.7605 -1.4865 O 0 0 0 0 0 0 -2.2101 2.1072 0.5550 N 0 0 0 0 0 0 -0.8749 1.8091 1.0661 C 0 0 0 0 0 0 -3.3545 2.1746 1.4176 C 0 0 0 0 0 0 -4.6767 2.0412 0.9277 C 0 0 0 0 0 0 -5.7821 2.0989 1.7981 C 0 0 0 0 0 0 -5.5954 2.2898 3.1879 C 0 0 0 0 0 0 -4.2820 2.4078 3.6783 C 0 0 0 0 0 0 -3.1752 2.3503 2.8103 C 0 0 0 0 0 0 -6.6132 2.3582 4.1157 O 0 0 0 0 0 0 -7.9625 2.4110 3.6687 C 0 0 0 0 0 0 -8.3439 3.7732 3.0791 C 0 0 0 0 0 0 -9.8621 3.8819 3.2688 C 0 0 0 0 0 0 -10.2276 2.8937 4.3882 C 0 0 0 0 0 0 -8.9046 2.2839 4.8639 C 0 0 0 0 0 0 6.0589 1.0685 -3.4537 H 0 0 0 0 0 0 3.6030 0.7584 -3.2067 H 0 0 0 0 0 0 3.8050 2.6491 0.6831 H 0 0 0 0 0 0 6.2271 2.9374 0.4044 H 0 0 0 0 0 0 1.5584 2.9411 0.1337 H 0 0 0 0 0 0 1.8701 1.3562 0.8543 H 0 0 0 0 0 0 -0.3170 3.1930 -1.5088 H 0 0 0 0 0 0 -0.7417 1.6345 -2.2338 H 0 0 0 0 0 0 -0.8850 0.9717 1.7652 H 0 0 0 0 0 0 -0.4913 2.6880 1.5871 H 0 0 0 0 0 0 -4.8700 1.8815 -0.1226 H 0 0 0 0 0 0 -6.7642 1.9894 1.3670 H 0 0 0 0 0 0 -4.1235 2.5485 4.7373 H 0 0 0 0 0 0 -2.1896 2.4548 3.2378 H 0 0 0 0 0 0 -8.1906 1.6024 2.9726 H 0 0 0 0 0 0 -7.8500 4.5624 3.6479 H 0 0 0 0 0 0 -8.0436 3.8885 2.0376 H 0 0 0 0 0 0 -10.3797 3.6084 2.3483 H 0 0 0 0 0 0 -10.1550 4.9032 3.5152 H 0 0 0 0 0 0 -10.8769 2.1121 3.9914 H 0 0 0 0 0 0 -10.7627 3.3777 5.2062 H 0 0 0 0 0 0 -9.0103 1.2536 5.2049 H 0 0 0 0 0 0 -8.5143 2.8679 5.6988 H 0 0 0 0 0 0 8.4283 2.7582 -0.7624 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 53 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03784489 > 11_R_10_17_13_12 > 45.9575 > 6.2824e-05 > 1 > 11_R_10_17_13_12 > 11_R_10_17_13_12 > ZINC03784489-306 $$$$ ZINC03799802 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.7909 9.1118 3.3702 C 0 0 0 0 0 0 1.5811 9.7527 1.9731 C 0 0 2 0 0 0 0.2160 9.3424 1.3839 C 0 0 0 0 0 0 0.1920 7.8268 1.0415 C 0 0 0 0 0 0 1.3952 7.3556 0.1684 C 0 0 2 0 0 0 1.2609 7.8284 -0.8056 H 0 0 0 0 0 0 1.4183 5.8574 -0.1567 C 0 0 0 0 0 0 0.2150 5.1217 -0.2760 C 0 0 0 0 0 0 0.2353 3.7536 -0.6108 C 0 0 0 0 0 0 1.4558 3.0882 -0.8421 C 0 0 0 0 0 0 2.6564 3.8186 -0.7318 C 0 0 0 0 0 0 2.6498 5.1903 -0.3984 C 0 0 0 0 0 0 3.9913 5.9007 -0.2937 C 0 0 0 0 0 0 3.8880 7.4291 -0.2171 C 0 0 0 0 0 0 2.7592 7.8451 0.7325 C 0 0 1 0 0 0 2.9528 7.3584 1.6879 H 0 0 0 0 0 0 2.6571 9.3632 0.9362 C 0 0 2 0 0 0 2.3248 9.7527 -0.0301 H 0 0 0 0 0 0 3.8742 10.2425 1.2691 C 0 0 0 0 0 0 3.1630 11.4880 1.7513 C 0 0 0 0 0 0 1.8903 11.2350 2.1062 C 0 0 0 0 0 0 0.9159 12.2590 2.4721 C 0 0 0 0 0 0 -0.0090 12.0921 3.2637 O 0 0 0 0 0 0 1.1220 13.4189 1.8213 N 0 0 0 0 0 0 0.3600 14.6687 1.8962 C 0 0 0 0 0 0 0.3917 15.2420 3.3274 C 0 0 0 0 0 0 1.0394 15.6688 0.9447 C 0 0 0 0 0 0 -1.0939 14.4479 1.4321 C 0 0 0 0 0 0 1.4773 1.6266 -1.2047 C 0 0 0 0 0 0 2.5821 1.0719 -1.4048 O 0 0 0 0 0 0 2.7806 9.3295 3.7718 H 0 0 0 0 0 0 1.0630 9.5009 4.0831 H 0 0 0 0 0 0 1.6803 8.0292 3.3727 H 0 0 0 0 0 0 -0.5893 9.5795 2.0806 H 0 0 0 0 0 0 0.0127 9.9171 0.4794 H 0 0 0 0 0 0 -0.7466 7.6268 0.5270 H 0 0 0 0 0 0 0.1586 7.2354 1.9562 H 0 0 0 0 0 0 -0.7461 5.5833 -0.1236 H 0 0 0 0 0 0 -0.6866 3.1966 -0.6997 H 0 0 0 0 0 0 3.5884 3.3012 -0.9105 H 0 0 0 0 0 0 4.4839 5.5238 0.6033 H 0 0 0 0 0 0 4.6197 5.6109 -1.1367 H 0 0 0 0 0 0 3.6868 7.8273 -1.2122 H 0 0 0 0 0 0 4.8453 7.8434 0.0984 H 0 0 0 0 0 0 4.4959 9.8217 2.0601 H 0 0 0 0 0 0 4.4896 10.4370 0.3902 H 0 0 0 0 0 0 3.6486 12.4525 1.7640 H 0 0 0 0 0 0 1.8891 13.3999 1.1693 H 0 0 0 0 0 0 1.4136 15.3748 3.6838 H 0 0 0 0 0 0 -0.1026 16.2126 3.3759 H 0 0 0 0 0 0 -0.1196 14.5901 4.0369 H 0 0 0 0 0 0 1.0413 15.3063 -0.0842 H 0 0 0 0 0 0 0.5228 16.6296 0.9473 H 0 0 0 0 0 0 2.0745 15.8576 1.2322 H 0 0 0 0 0 0 -1.6366 13.7788 2.1011 H 0 0 0 0 0 0 -1.6480 15.3866 1.4045 H 0 0 0 0 0 0 -1.1344 14.0127 0.4331 H 0 0 0 0 0 0 0.3898 1.0130 -1.2967 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 17 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03799802 > 2_S_21_17_3_1 > 5_S_7_15_4_6 > 15_R_17_5_14_16 > 17_S_2_15_19_18 > 41.1486 > 9.40493e-05 > 1 > 2_S_21_17_3_1 > 5_S_7_15_4_6 > 15_R_17_5_14_16 > 17_S_2_15_19_18 > 2_S_21_17_3_1 > 5_S_7_15_4_6 > 15_R_17_5_14_16 > 17_S_2_15_19_18 > ZINC03799802-307 $$$$ ZINC03799916 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.6758 4.8438 -1.8854 C 0 0 0 0 0 0 -0.2567 3.6804 -1.4685 C 0 0 1 0 0 0 0.5491 2.3507 -1.5072 C 0 0 0 0 0 0 1.7361 2.3260 -0.5104 C 0 0 0 0 0 0 1.4425 3.0044 0.8276 C 0 0 0 0 0 0 0.3097 3.7023 1.0374 C 0 0 0 0 0 0 -0.6844 3.8720 -0.0048 C 0 0 0 0 0 0 -1.9540 4.1351 0.3568 C 0 0 0 0 0 0 -3.1185 4.1443 -0.6067 C 0 0 0 0 0 0 -2.7996 3.2672 -1.8221 C 0 0 0 0 0 0 -1.4739 3.7105 -2.4623 C 0 0 2 0 0 0 -1.6343 4.7438 -2.7790 H 0 0 0 0 0 0 -1.1972 2.9279 -3.6620 N 0 0 0 0 0 0 -1.7424 3.1002 -4.8708 C 0 0 0 0 0 0 -2.5782 3.9662 -5.1243 O 0 0 0 0 0 0 -1.2089 2.1961 -5.9440 C 0 0 0 0 0 0 -0.8025 0.8742 -5.6511 C 0 0 0 0 0 0 -0.3146 0.0422 -6.6757 C 0 0 0 0 0 0 -0.2354 0.5186 -7.9981 C 0 0 0 0 0 0 -0.6496 1.8369 -8.3114 C 0 0 0 0 0 0 -1.1417 2.6566 -7.2765 C 0 0 0 0 0 0 -0.6181 2.3876 -9.5754 O 0 0 0 0 0 0 0.0421 1.6917 -10.6251 C 0 0 0 0 0 0 1.5691 1.7348 -10.5028 C 0 0 0 0 0 0 2.0921 1.5634 -11.9347 C 0 0 0 0 0 0 0.9324 1.9524 -12.8657 C 0 0 0 0 0 0 -0.2113 2.4048 -11.9515 C 0 0 0 0 0 0 2.5329 2.8289 1.9369 C 0 0 0 0 0 0 2.1445 2.9738 3.1171 O 0 0 0 0 0 0 1.0328 4.7207 -2.9077 H 0 0 0 0 0 0 0.1624 5.8035 -1.8252 H 0 0 0 0 0 0 1.5526 4.9252 -1.2428 H 0 0 0 0 0 0 0.9479 2.1422 -2.4992 H 0 0 0 0 0 0 -0.1241 1.5282 -1.2616 H 0 0 0 0 0 0 2.0483 1.2981 -0.3224 H 0 0 0 0 0 0 2.6033 2.8265 -0.9426 H 0 0 0 0 0 0 0.1617 4.1475 2.0117 H 0 0 0 0 0 0 -2.1940 4.2732 1.4016 H 0 0 0 0 0 0 -4.0037 3.7614 -0.0987 H 0 0 0 0 0 0 -3.3309 5.1722 -0.9023 H 0 0 0 0 0 0 -2.7326 2.2222 -1.5160 H 0 0 0 0 0 0 -3.6167 3.3329 -2.5417 H 0 0 0 0 0 0 -0.4693 2.2375 -3.5784 H 0 0 0 0 0 0 -0.8695 0.4860 -4.6446 H 0 0 0 0 0 0 -0.0032 -0.9666 -6.4468 H 0 0 0 0 0 0 0.1413 -0.1520 -8.7536 H 0 0 0 0 0 0 -1.4672 3.6612 -7.5079 H 0 0 0 0 0 0 -0.3175 0.6660 -10.7200 H 0 0 0 0 0 0 1.8713 2.7113 -10.1209 H 0 0 0 0 0 0 1.9655 0.9838 -9.8197 H 0 0 0 0 0 0 2.3797 0.5263 -12.1120 H 0 0 0 0 0 0 2.9757 2.1796 -12.1056 H 0 0 0 0 0 0 0.6218 1.0846 -13.4492 H 0 0 0 0 0 0 1.2151 2.7352 -13.5705 H 0 0 0 0 0 0 -1.1969 2.1848 -12.3626 H 0 0 0 0 0 0 -0.1518 3.4839 -11.8010 H 0 0 0 0 0 0 3.6916 2.5792 1.5385 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03799916 > 2_R_11_7_3_1 > 11_S_13_2_10_12 > 14.799 > 6.12924e-05 > 1 > 2_R_11_7_3_1 > 11_S_13_2_10_12 > 2_R_11_7_3_1 > 11_S_13_2_10_12 > ZINC03799916-308 $$$$ ZINC03799925 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 4.2037 2.2711 -1.4836 C 0 0 0 0 0 0 3.3619 2.1258 -0.1822 C 0 0 2 0 0 0 4.3174 2.2224 1.0337 C 0 0 0 0 0 0 5.3977 1.1105 1.0627 C 0 0 0 0 0 0 4.8879 -0.2566 0.6052 C 0 0 0 0 0 0 3.6649 -0.4152 0.0631 C 0 0 0 0 0 0 2.7706 0.7071 -0.1504 C 0 0 0 0 0 0 1.4550 0.4641 -0.2925 C 0 0 0 0 0 0 0.4093 1.5507 -0.3573 C 0 0 0 0 0 0 0.8980 2.7717 0.4285 C 0 0 0 0 0 0 2.2662 3.2612 -0.0840 C 0 0 2 0 0 0 2.6214 4.0105 0.6269 H 0 0 0 0 0 0 2.0888 3.9751 -1.3481 N 0 0 0 0 0 0 1.6524 5.2289 -1.5099 C 0 0 0 0 0 0 1.3308 5.9652 -0.5789 O 0 0 0 0 0 0 1.6428 5.7193 -2.9285 C 0 0 0 0 0 0 1.3540 4.8452 -4.0015 C 0 0 0 0 0 0 1.3363 5.3302 -5.3226 C 0 0 0 0 0 0 1.6035 6.6878 -5.5814 C 0 0 0 0 0 0 1.8893 7.5780 -4.5173 C 0 0 0 0 0 0 1.8899 7.0823 -3.1987 C 0 0 0 0 0 0 2.1472 8.9232 -4.6778 O 0 0 0 0 0 0 2.5989 9.4013 -5.9424 C 0 0 0 0 0 0 1.4687 10.0032 -6.7688 C 0 0 0 0 0 0 0.4569 10.9259 -6.1213 C 0 0 0 0 0 0 0.0199 9.5768 -6.6253 C 0 0 0 0 0 0 3.6691 10.4354 -5.6529 C 0 0 0 0 0 0 4.7782 10.7129 -6.6419 C 0 0 0 0 0 0 5.0845 10.0093 -5.3404 C 0 0 0 0 0 0 5.8704 -1.4576 0.8065 C 0 0 0 0 0 0 5.3430 -2.5879 0.9024 O 0 0 0 0 0 0 3.5985 2.1226 -2.3774 H 0 0 0 0 0 0 4.6840 3.2479 -1.5446 H 0 0 0 0 0 0 4.9980 1.5274 -1.5460 H 0 0 0 0 0 0 3.7258 2.1436 1.9469 H 0 0 0 0 0 0 4.8031 3.1978 1.0716 H 0 0 0 0 0 0 5.8095 1.0135 2.0679 H 0 0 0 0 0 0 6.2381 1.3785 0.4218 H 0 0 0 0 0 0 3.3678 -1.4133 -0.2282 H 0 0 0 0 0 0 1.0943 -0.5547 -0.2882 H 0 0 0 0 0 0 -0.5168 1.1785 0.0810 H 0 0 0 0 0 0 0.2026 1.7973 -1.3987 H 0 0 0 0 0 0 0.9971 2.4986 1.4804 H 0 0 0 0 0 0 0.1558 3.5702 0.3985 H 0 0 0 0 0 0 2.3979 3.4849 -2.1707 H 0 0 0 0 0 0 1.1313 3.8034 -3.8190 H 0 0 0 0 0 0 1.1094 4.6604 -6.1392 H 0 0 0 0 0 0 1.5618 7.0309 -6.6034 H 0 0 0 0 0 0 2.0933 7.7580 -2.3797 H 0 0 0 0 0 0 3.0731 8.6106 -6.5247 H 0 0 0 0 0 0 1.7813 10.2881 -7.7717 H 0 0 0 0 0 0 0.5136 11.0609 -5.0424 H 0 0 0 0 0 0 0.1435 11.8023 -6.6844 H 0 0 0 0 0 0 -0.5866 9.5498 -7.5280 H 0 0 0 0 0 0 -0.2407 8.8364 -5.8722 H 0 0 0 0 0 0 3.3033 11.2924 -5.0900 H 0 0 0 0 0 0 4.8083 10.1181 -7.5527 H 0 0 0 0 0 0 5.1092 11.7440 -6.7473 H 0 0 0 0 0 0 5.6153 10.5684 -4.5725 H 0 0 0 0 0 0 5.3081 8.9446 -5.3780 H 0 0 0 0 0 0 7.0892 -1.1786 0.8189 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 23 50 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC03799925 > 2_S_11_7_3_1 > 11_S_13_2_10_12 > 17.9754 > 5.75651e-05 > 1 > 2_S_11_7_3_1 > 11_S_13_2_10_12 > 2_S_11_7_3_1 > 11_S_13_2_10_12 > ZINC03799925-309 $$$$ ZINC03799928 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 0.7603 5.8410 1.6393 C 0 0 0 0 0 0 1.1146 5.7926 0.1315 C 0 0 2 0 0 0 -0.1184 5.4012 -0.7106 C 0 0 0 0 0 0 -0.5958 3.9550 -0.4062 C 0 0 0 0 0 0 0.5476 2.9423 -0.2613 C 0 0 0 0 0 0 1.8329 3.3323 -0.1434 C 0 0 0 0 0 0 2.1660 4.7382 -0.1039 C 0 0 0 0 0 0 3.3769 5.2586 -0.2973 C 0 0 0 0 0 0 3.3528 6.7626 -0.2933 C 0 0 0 0 0 0 1.8388 7.0864 -0.3547 C 0 0 2 0 0 0 1.5768 7.2660 -1.3999 H 0 0 0 0 0 0 1.4854 8.2635 0.4285 N 0 0 0 0 0 0 1.7363 9.5335 0.0963 C 0 0 0 0 0 0 2.2976 9.8671 -0.9456 O 0 0 0 0 0 0 1.2173 10.5580 1.0630 C 0 0 0 0 0 0 1.1933 10.3041 2.4535 C 0 0 0 0 0 0 0.7171 11.2855 3.3427 C 0 0 0 0 0 0 0.2649 12.5251 2.8521 C 0 0 0 0 0 0 0.2872 12.7976 1.4622 C 0 0 0 0 0 0 0.7794 11.8116 0.5848 C 0 0 0 0 0 0 -0.1213 13.9872 0.8965 O 0 0 0 0 0 0 -1.0060 14.8384 1.6207 C 0 0 0 0 0 0 -0.2689 15.9672 2.3317 C 0 0 0 0 0 0 0.8249 16.7336 1.6172 C 0 0 0 0 0 0 1.1733 15.8563 2.7894 C 0 0 0 0 0 0 -1.9944 15.3882 0.6112 C 0 0 0 0 0 0 -3.3884 15.8016 1.0248 C 0 0 0 0 0 0 -3.1861 14.5673 0.1771 C 0 0 0 0 0 0 0.1316 1.4345 -0.2624 C 0 0 0 0 0 0 1.0087 0.6230 -0.6323 O 0 0 0 0 0 0 1.6202 6.1368 2.2407 H 0 0 0 0 0 0 -0.0585 6.5307 1.8413 H 0 0 0 0 0 0 0.4477 4.8615 2.0032 H 0 0 0 0 0 0 -0.9334 6.1095 -0.5629 H 0 0 0 0 0 0 0.1410 5.4517 -1.7691 H 0 0 0 0 0 0 -1.2699 3.6127 -1.1924 H 0 0 0 0 0 0 -1.1749 3.9282 0.5171 H 0 0 0 0 0 0 2.6013 2.5768 -0.0576 H 0 0 0 0 0 0 4.2760 4.6896 -0.4806 H 0 0 0 0 0 0 3.8854 7.1720 -1.1523 H 0 0 0 0 0 0 3.8253 7.1251 0.6198 H 0 0 0 0 0 0 0.9596 8.0945 1.2697 H 0 0 0 0 0 0 1.5523 9.3641 2.8482 H 0 0 0 0 0 0 0.7068 11.0904 4.4051 H 0 0 0 0 0 0 -0.0739 13.2626 3.5629 H 0 0 0 0 0 0 0.8135 12.0170 -0.4761 H 0 0 0 0 0 0 -1.5849 14.2815 2.3582 H 0 0 0 0 0 0 -0.9207 16.5687 2.9624 H 0 0 0 0 0 0 1.1226 16.3870 0.6290 H 0 0 0 0 0 0 0.8612 17.8110 1.7631 H 0 0 0 0 0 0 1.4425 16.3473 3.7220 H 0 0 0 0 0 0 1.7294 14.9477 2.5692 H 0 0 0 0 0 0 -1.5290 15.9869 -0.1699 H 0 0 0 0 0 0 -3.6753 15.6547 2.0642 H 0 0 0 0 0 0 -3.8144 16.6794 0.5432 H 0 0 0 0 0 0 -3.4710 14.6184 -0.8719 H 0 0 0 0 0 0 -3.3262 13.5969 0.6499 H 0 0 0 0 0 0 -1.0257 1.1815 0.1378 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 47 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03799928 > 2_S_10_7_3_1 > 10_S_12_2_9_11 > 20.2429 > 6.3268e-05 > 1 > 2_S_10_7_3_1 > 10_S_12_2_9_11 > 2_S_10_7_3_1 > 10_S_12_2_9_11 > ZINC03799928-310 $$$$ ZINC03801973 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.5335 11.7130 2.5705 C 0 0 0 0 0 0 2.1030 11.5318 3.1102 C 0 0 0 0 0 0 1.2737 12.8023 2.8677 C 0 0 0 0 0 0 1.3915 10.2992 2.5065 C 0 0 0 0 0 0 1.9811 8.9423 2.9106 C 0 0 0 0 0 0 2.5802 8.8024 3.9775 O 0 0 0 0 0 0 1.8090 7.7751 1.9177 C 0 0 1 0 0 0 2.2207 8.1277 0.9716 H 0 0 0 0 0 0 2.5811 6.4815 2.2924 C 0 0 0 0 0 0 1.7546 5.3045 1.7395 C 0 0 0 0 0 0 0.6784 5.9833 0.8908 C 0 0 2 0 0 0 1.1734 6.2503 -0.0463 H 0 0 0 0 0 0 0.3591 7.2892 1.6446 C 0 0 2 0 0 0 -0.4821 8.1766 0.6996 C 0 0 0 0 0 0 -1.7501 7.4475 0.1931 C 0 0 0 0 0 0 -1.4411 6.0705 -0.4543 C 0 0 1 0 0 0 -0.8445 6.2724 -1.3452 H 0 0 0 0 0 0 -0.5813 5.1910 0.4912 C 0 0 1 0 0 0 -1.1607 4.9574 1.3838 H 0 0 0 0 0 0 -0.2696 3.8527 -0.1902 C 0 0 0 0 0 0 -1.5590 3.0613 -0.4397 C 0 0 0 0 0 0 -2.7005 3.8990 -0.9940 C 0 0 0 0 0 0 -2.6667 5.3195 -0.9887 C 0 0 0 0 0 0 -3.7657 6.0240 -1.5362 C 0 0 0 0 0 0 -4.8804 5.3355 -2.0529 C 0 0 0 0 0 0 -4.9220 3.9272 -2.0449 C 0 0 0 0 0 0 -3.8243 3.2205 -1.5131 C 0 0 0 0 0 0 -6.1137 3.1916 -2.5986 C 0 0 0 0 0 0 -6.1123 1.9397 -2.5766 O 0 0 0 0 0 0 -0.4123 7.0640 2.9792 C 0 0 0 0 0 0 4.1631 10.8546 2.8073 H 0 0 0 0 0 0 3.5385 11.8415 1.4877 H 0 0 0 0 0 0 4.0105 12.5891 3.0108 H 0 0 0 0 0 0 2.1699 11.3927 4.1911 H 0 0 0 0 0 0 0.2739 12.7073 3.2931 H 0 0 0 0 0 0 1.7414 13.6727 3.3289 H 0 0 0 0 0 0 1.1630 13.0094 1.8027 H 0 0 0 0 0 0 1.3822 10.3695 1.4190 H 0 0 0 0 0 0 0.3503 10.2952 2.8280 H 0 0 0 0 0 0 2.7085 6.3643 3.3696 H 0 0 0 0 0 0 3.5787 6.5002 1.8531 H 0 0 0 0 0 0 1.3015 4.7367 2.5532 H 0 0 0 0 0 0 2.3630 4.6134 1.1552 H 0 0 0 0 0 0 -0.7771 9.1022 1.1927 H 0 0 0 0 0 0 0.1190 8.4697 -0.1622 H 0 0 0 0 0 0 -2.4654 7.3146 1.0047 H 0 0 0 0 0 0 -2.2339 8.1061 -0.5261 H 0 0 0 0 0 0 0.4123 3.2490 0.4080 H 0 0 0 0 0 0 0.2299 4.0397 -1.1415 H 0 0 0 0 0 0 -1.9061 2.6231 0.4967 H 0 0 0 0 0 0 -1.3607 2.2291 -1.1163 H 0 0 0 0 0 0 -3.7813 7.0997 -1.5828 H 0 0 0 0 0 0 -5.7176 5.8789 -2.4672 H 0 0 0 0 0 0 -3.8624 2.1402 -1.5134 H 0 0 0 0 0 0 0.1522 6.4597 3.6890 H 0 0 0 0 0 0 -0.6318 8.0091 3.4757 H 0 0 0 0 0 0 -1.3717 6.5692 2.8407 H 0 0 0 0 0 0 -7.0673 3.8561 -3.0644 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03801973 > 7_S_5_13_9_8 > 11_S_13_18_10_12 > 13_S_7_11_14_30 > 16_S_23_18_15_17 > 18_S_16_11_20_19 > 50.4726 > 6.26307e-05 > 1 > 7_S_5_13_9_8 > 11_S_13_18_10_12 > 13_S_7_11_14_30 > 16_S_23_18_15_17 > 18_S_16_11_20_19 > 7_S_5_13_9_8 > 11_S_13_18_10_12 > 13_S_7_11_14_30 > 16_S_23_18_15_17 > 18_S_16_11_20_19 > ZINC03801973-311 $$$$ ZINC03803448 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 0.6750 7.8589 0.2680 C 0 0 0 0 0 0 -0.7562 7.4079 -0.1512 C 0 0 2 0 0 0 -0.9166 7.5152 -1.6824 C 0 0 0 0 0 0 -0.8512 8.9824 -2.1586 C 0 0 0 0 0 0 -1.8591 9.9204 -1.4312 C 0 0 1 0 0 0 -2.8509 9.5741 -1.7281 H 0 0 0 0 0 0 -1.8034 9.7575 0.1155 C 0 0 2 0 0 0 -0.8698 10.1744 0.4875 H 0 0 0 0 0 0 -1.8686 8.2603 0.4814 C 0 0 2 0 0 0 -2.8204 7.9002 0.0829 H 0 0 0 0 0 0 -1.8644 7.8624 1.9585 C 0 0 0 0 0 0 -1.4951 6.3666 1.9388 C 0 0 0 0 0 0 -1.1111 6.0278 0.4719 C 0 0 2 0 0 0 -2.0298 5.6763 0.0078 H 0 0 0 0 0 0 -0.0523 4.9079 0.3159 C 0 0 0 0 0 0 0.6839 4.6339 1.2662 O 0 0 0 0 0 0 0.0671 4.2062 -0.9993 C 0 0 0 0 0 0 1.2548 3.4903 -1.2787 C 0 0 0 0 0 0 1.4124 2.8005 -2.4967 C 0 0 0 0 0 0 0.3769 2.8091 -3.4488 C 0 0 0 0 0 0 -0.8174 3.5015 -3.1775 C 0 0 0 0 0 0 -0.9754 4.1900 -1.9585 C 0 0 0 0 0 0 -2.9503 10.5345 0.7889 C 0 0 0 0 0 0 -3.2353 11.8715 0.1370 C 0 0 0 0 0 0 -2.7397 12.2811 -1.0453 C 0 0 0 0 0 0 -1.7711 11.4233 -1.8699 C 0 0 2 0 0 0 -2.1839 11.5727 -3.3587 C 0 0 0 0 0 0 -2.2574 13.0421 -3.8330 C 0 0 0 0 0 0 -2.9322 13.9641 -2.8237 C 0 0 0 0 0 0 -3.1531 13.5787 -1.5528 C 0 0 0 0 0 0 -3.3538 15.3744 -3.3550 C 0 0 0 0 0 0 -4.2997 15.9285 -2.7520 O 0 0 0 0 0 0 -0.3403 11.9866 -1.6763 C 0 0 0 0 0 0 1.4394 7.2722 -0.2419 H 0 0 0 0 0 0 0.8810 8.9008 0.0305 H 0 0 0 0 0 0 0.8500 7.7446 1.3375 H 0 0 0 0 0 0 -0.1480 6.9333 -2.1923 H 0 0 0 0 0 0 -1.8746 7.0943 -1.9891 H 0 0 0 0 0 0 0.1663 9.3470 -2.0359 H 0 0 0 0 0 0 -1.0375 8.9991 -3.2316 H 0 0 0 0 0 0 -1.1155 8.4353 2.5068 H 0 0 0 0 0 0 -2.8290 8.0442 2.4338 H 0 0 0 0 0 0 -2.3380 5.7527 2.2564 H 0 0 0 0 0 0 -0.6842 6.1832 2.6450 H 0 0 0 0 0 0 2.0588 3.4743 -0.5555 H 0 0 0 0 0 0 2.3292 2.2659 -2.6988 H 0 0 0 0 0 0 0.4970 2.2826 -4.3846 H 0 0 0 0 0 0 -1.6159 3.5045 -3.9056 H 0 0 0 0 0 0 -1.9100 4.6999 -1.7861 H 0 0 0 0 0 0 -3.8765 9.9609 0.7473 H 0 0 0 0 0 0 -2.7249 10.6959 1.8432 H 0 0 0 0 0 0 -3.9281 12.5116 0.6640 H 0 0 0 0 0 0 -1.5052 11.0323 -4.0166 H 0 0 0 0 0 0 -3.1679 11.1241 -3.5006 H 0 0 0 0 0 0 -1.2600 13.4377 -4.0256 H 0 0 0 0 0 0 -2.7943 13.1018 -4.7806 H 0 0 0 0 0 0 -3.6449 14.2844 -0.8977 H 0 0 0 0 0 0 0.3747 11.5372 -2.3634 H 0 0 0 0 0 0 -0.3107 13.0610 -1.8608 H 0 0 0 0 0 0 0.0264 11.8422 -0.6620 H 0 0 0 0 0 0 -2.6912 15.8252 -4.3150 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 9 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 33 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC03803448 > 2_S_13_9_3_1 > 5_S_26_7_4_6 > 7_S_5_9_23_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 26_R_25_5_27_33 > 62.8411 > 6.17518e-05 > 1 > 2_S_13_9_3_1 > 5_S_26_7_4_6 > 7_S_5_9_23_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 26_R_25_5_27_33 > 2_S_13_9_3_1 > 5_S_26_7_4_6 > 7_S_5_9_23_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 26_R_25_5_27_33 > ZINC03803448-312 $$$$ ZINC03803458 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -5.1264 0.5909 4.8232 C 0 0 0 0 0 0 -4.9712 -0.4868 3.7347 C 0 0 0 0 0 0 -6.2646 -0.6104 2.9146 C 0 0 0 0 0 0 -3.7651 -0.2226 2.8042 C 0 0 0 0 0 0 -2.3886 -0.3442 3.4692 C 0 0 0 0 0 0 -2.2186 -1.0711 4.4490 O 0 0 0 0 0 0 -1.2407 0.4937 2.8709 C 0 0 1 0 0 0 -1.6002 1.5231 2.8565 H 0 0 0 0 0 0 0.0726 0.4859 3.6979 C 0 0 0 0 0 0 1.2244 0.6410 2.6866 C 0 0 0 0 0 0 0.5139 0.9520 1.3683 C 0 0 2 0 0 0 0.2395 2.0083 1.4271 H 0 0 0 0 0 0 -0.7889 0.1369 1.4281 C 0 0 2 0 0 0 -1.7000 0.6579 0.2954 C 0 0 0 0 0 0 -1.0137 0.5388 -1.0828 C 0 0 0 0 0 0 0.3881 1.2135 -1.1463 C 0 0 1 0 0 0 0.2067 2.2825 -1.0202 H 0 0 0 0 0 0 1.2957 0.7982 0.0476 C 0 0 1 0 0 0 1.5932 -0.2417 -0.0706 H 0 0 0 0 0 0 2.5844 1.6414 0.0728 C 0 0 0 0 0 0 3.1532 1.9116 -1.3047 C 0 0 0 0 0 0 2.5182 1.6755 -2.4677 C 0 0 0 0 0 0 1.1173 1.0527 -2.5251 C 0 0 2 0 0 0 0.3323 1.7982 -3.6374 C 0 0 0 0 0 0 1.0562 1.8046 -5.0032 C 0 0 0 0 0 0 2.5493 2.0901 -4.8883 C 0 0 0 0 0 0 3.1894 2.0374 -3.7049 C 0 0 0 0 0 0 3.2849 2.4504 -6.2217 C 0 0 0 0 0 0 4.3216 3.1415 -6.1081 O 0 0 0 0 0 0 1.2666 -0.4396 -2.9163 C 0 0 0 0 0 0 -0.5621 -1.3965 1.2776 C 0 0 0 0 0 0 -5.9841 0.3814 5.4631 H 0 0 0 0 0 0 -4.2495 0.6363 5.4701 H 0 0 0 0 0 0 -5.2708 1.5802 4.3878 H 0 0 0 0 0 0 -4.8141 -1.4448 4.2344 H 0 0 0 0 0 0 -6.1870 -1.4077 2.1744 H 0 0 0 0 0 0 -7.1167 -0.8428 3.5543 H 0 0 0 0 0 0 -6.4900 0.3150 2.3834 H 0 0 0 0 0 0 -3.8518 0.7655 2.3526 H 0 0 0 0 0 0 -3.7809 -0.9421 1.9861 H 0 0 0 0 0 0 0.2074 -0.4351 4.2669 H 0 0 0 0 0 0 0.0684 1.3071 4.4148 H 0 0 0 0 0 0 1.7923 -0.2866 2.6059 H 0 0 0 0 0 0 1.9218 1.4292 2.9723 H 0 0 0 0 0 0 -1.9555 1.7036 0.4726 H 0 0 0 0 0 0 -2.6433 0.1139 0.2706 H 0 0 0 0 0 0 -1.6717 0.9817 -1.8292 H 0 0 0 0 0 0 -0.9412 -0.5137 -1.3480 H 0 0 0 0 0 0 2.3966 2.6124 0.5317 H 0 0 0 0 0 0 3.3438 1.1466 0.6784 H 0 0 0 0 0 0 4.1317 2.3693 -1.3262 H 0 0 0 0 0 0 -0.6611 1.3748 -3.7765 H 0 0 0 0 0 0 0.1822 2.8344 -3.3317 H 0 0 0 0 0 0 0.9419 0.8446 -5.5070 H 0 0 0 0 0 0 0.6038 2.5471 -5.6617 H 0 0 0 0 0 0 4.2471 2.2612 -3.7015 H 0 0 0 0 0 0 1.7489 -1.0247 -2.1359 H 0 0 0 0 0 0 0.3082 -0.9024 -3.1452 H 0 0 0 0 0 0 1.8841 -0.5541 -3.8080 H 0 0 0 0 0 0 -0.0500 -1.6624 0.3547 H 0 0 0 0 0 0 0.0327 -1.8084 2.0925 H 0 0 0 0 0 0 -1.5073 -1.9390 1.2702 H 0 0 0 0 0 0 2.7823 1.9938 -7.2719 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 63 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 M CHG 1 63 -1 M END > ZINC03803458 > 7_S_5_13_9_8 > 11_S_13_18_10_12 > 13_S_7_11_14_31 > 16_S_23_18_15_17 > 18_S_16_11_20_19 > 23_R_22_16_24_30 > 47.6508 > 6.85623e-05 > 1 > 7_S_5_13_9_8 > 11_S_13_18_10_12 > 13_S_7_11_14_31 > 16_S_23_18_15_17 > 18_S_16_11_20_19 > 23_R_22_16_24_30 > 7_S_5_13_9_8 > 11_S_13_18_10_12 > 13_S_7_11_14_31 > 16_S_23_18_15_17 > 18_S_16_11_20_19 > 23_R_22_16_24_30 > ZINC03803458-313 $$$$ ZINC03803461 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -3.8323 2.6131 -0.3496 C 0 0 0 0 0 0 -2.7249 3.5995 0.1275 C 0 0 2 0 0 0 -2.7535 3.7214 1.6658 C 0 0 0 0 0 0 -4.0574 4.3849 2.1589 C 0 0 0 0 0 0 -4.3470 5.7618 1.4919 C 0 0 1 0 0 0 -3.5484 6.4260 1.8276 H 0 0 0 0 0 0 -4.2199 5.7022 -0.0580 C 0 0 2 0 0 0 -5.0482 5.1257 -0.4647 H 0 0 0 0 0 0 -2.8918 5.0179 -0.4424 C 0 0 2 0 0 0 -2.1039 5.6377 -0.0070 H 0 0 0 0 0 0 -2.5354 4.8811 -1.9237 C 0 0 0 0 0 0 -1.4316 3.8061 -1.9420 C 0 0 0 0 0 0 -1.3478 3.2375 -0.4985 C 0 0 2 0 0 0 -0.5853 3.8314 0.0005 H 0 0 0 0 0 0 -0.9160 1.7528 -0.4058 C 0 0 0 0 0 0 -1.0440 1.0224 -1.3905 O 0 0 0 0 0 0 -0.3764 1.2374 0.8908 C 0 0 0 0 0 0 0.1368 2.0842 1.9021 C 0 0 0 0 0 0 0.6433 1.5486 3.1029 C 0 0 0 0 0 0 0.6626 0.1489 3.3155 C 0 0 0 0 0 0 0.1732 -0.6940 2.3002 C 0 0 0 0 0 0 -0.3365 -0.1594 1.1013 C 0 0 0 0 0 0 1.1380 -0.4575 4.4575 O 0 0 0 0 0 0 1.5664 0.3736 5.5262 C 0 0 0 0 0 0 -4.3028 7.1140 -0.6686 C 0 0 0 0 0 0 -5.3153 8.0079 0.0165 C 0 0 0 0 0 0 -5.9301 7.7351 1.1823 C 0 0 0 0 0 0 -5.6907 6.4281 1.9493 C 0 0 2 0 0 0 -5.6238 6.7897 3.4573 C 0 0 0 0 0 0 -6.8563 7.5774 3.9573 C 0 0 0 0 0 0 -7.2972 8.6736 2.9941 C 0 0 0 0 0 0 -6.8415 8.7266 1.7283 C 0 0 0 0 0 0 -8.3007 9.7292 3.5664 C 0 0 0 0 0 0 -8.2902 10.8524 3.0155 O 0 0 0 0 0 0 -6.9003 5.4919 1.7003 C 0 0 0 0 0 0 -3.7178 1.6345 0.1172 H 0 0 0 0 0 0 -4.8381 2.9509 -0.1076 H 0 0 0 0 0 0 -3.8104 2.4534 -1.4274 H 0 0 0 0 0 0 -2.6459 2.7416 2.1324 H 0 0 0 0 0 0 -1.9101 4.3208 2.0099 H 0 0 0 0 0 0 -3.9898 4.5032 3.2394 H 0 0 0 0 0 0 -4.8856 3.6992 1.9940 H 0 0 0 0 0 0 -3.4026 4.5503 -2.4968 H 0 0 0 0 0 0 -2.1999 5.8259 -2.3527 H 0 0 0 0 0 0 -0.4728 4.2368 -2.2311 H 0 0 0 0 0 0 -1.6763 3.0467 -2.6858 H 0 0 0 0 0 0 0.1537 3.1559 1.7852 H 0 0 0 0 0 0 1.0148 2.2369 3.8464 H 0 0 0 0 0 0 0.1870 -1.7643 2.4451 H 0 0 0 0 0 0 -0.7064 -0.8326 0.3403 H 0 0 0 0 0 0 2.4225 0.9844 5.2369 H 0 0 0 0 0 0 0.7610 1.0210 5.8759 H 0 0 0 0 0 0 1.8753 -0.2499 6.3650 H 0 0 0 0 0 0 -3.3391 7.6186 -0.5967 H 0 0 0 0 0 0 -4.5480 7.0495 -1.7288 H 0 0 0 0 0 0 -5.5100 8.9532 -0.4690 H 0 0 0 0 0 0 -5.5098 5.9008 4.0756 H 0 0 0 0 0 0 -4.7387 7.4015 3.6364 H 0 0 0 0 0 0 -6.6439 8.0247 4.9291 H 0 0 0 0 0 0 -7.7059 6.9116 4.1104 H 0 0 0 0 0 0 -7.1927 9.5392 1.1074 H 0 0 0 0 0 0 -6.8823 4.6163 2.3470 H 0 0 0 0 0 0 -7.8427 6.0030 1.9004 H 0 0 0 0 0 0 -6.9527 5.1510 0.6683 H 0 0 0 0 0 0 -9.0342 9.3446 4.5034 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 9 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 35 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 65 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 M CHG 1 65 -1 M END > ZINC03803461 > 2_S_13_9_3_1 > 5_S_28_7_4_6 > 7_S_5_9_25_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 28_R_27_5_29_35 > 63.0141 > 6.71954e-05 > 1 > 2_S_13_9_3_1 > 5_S_28_7_4_6 > 7_S_5_9_25_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 28_R_27_5_29_35 > 2_S_13_9_3_1 > 5_S_28_7_4_6 > 7_S_5_9_25_8 > 9_S_2_7_11_10 > 13_S_15_2_12_14 > 28_R_27_5_29_35 > ZINC03803461-314 $$$$ ZINC03803823 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -0.8049 7.8756 0.5762 C 0 0 0 0 0 0 0.7316 7.6828 0.5993 C 0 0 0 0 0 0 1.2595 8.6230 1.7056 C 0 0 0 0 0 0 1.2371 8.1474 -0.7844 C 0 0 0 0 0 0 1.1577 6.2123 0.8756 C 0 0 0 0 0 0 0.1693 5.2185 1.0687 C 0 0 0 0 0 0 0.5203 3.8846 1.3189 C 0 0 0 0 0 0 1.8690 3.5069 1.3779 C 0 0 0 0 0 0 2.9039 4.4515 1.1836 C 0 0 0 0 0 0 2.5273 5.8078 0.9375 C 0 0 0 0 0 0 3.5064 6.7375 0.7571 O 0 0 0 0 0 0 4.3891 3.9916 1.2395 C 0 0 0 0 0 0 4.5439 2.4747 1.5103 C 0 0 0 0 0 0 5.0935 4.2499 -0.1123 C 0 0 0 0 0 0 5.1417 4.7039 2.3865 C 0 0 0 0 0 0 -0.4866 2.9203 1.5170 N 0 0 0 0 0 0 -1.4013 2.9051 2.5770 C 0 0 0 0 0 0 -1.5752 3.7685 3.6551 C 0 0 0 0 0 0 -2.6027 3.4482 4.5709 C 0 0 0 0 0 0 -3.4129 2.3031 4.3964 C 0 0 0 0 0 0 -3.2271 1.4343 3.2980 C 0 0 0 0 0 0 -2.2122 1.7678 2.4084 C 0 0 0 0 0 0 -0.7228 1.8314 0.7156 C 0 0 0 0 0 0 0.0386 1.4313 -0.5234 C 0 0 0 0 0 0 -0.6980 0.4369 -1.4543 C 0 0 0 0 0 0 -1.0036 -0.8702 -0.7362 C 0 0 0 0 0 0 -0.0519 -1.6450 -0.5494 O 0 0 0 0 0 0 -1.2628 7.6106 1.5298 H 0 0 0 0 0 0 -1.0709 8.9152 0.3812 H 0 0 0 0 0 0 -1.2760 7.2829 -0.2091 H 0 0 0 0 0 0 2.3463 8.6676 1.7402 H 0 0 0 0 0 0 0.9161 9.6468 1.5553 H 0 0 0 0 0 0 0.9175 8.3027 2.6898 H 0 0 0 0 0 0 0.8784 7.4874 -1.5747 H 0 0 0 0 0 0 0.8929 9.1553 -1.0174 H 0 0 0 0 0 0 2.3229 8.1713 -0.8531 H 0 0 0 0 0 0 -0.8822 5.4470 1.0230 H 0 0 0 0 0 0 2.0769 2.4680 1.5758 H 0 0 0 0 0 0 4.3632 6.3414 0.7791 H 0 0 0 0 0 0 4.0756 1.8713 0.7309 H 0 0 0 0 0 0 5.5935 2.1791 1.5400 H 0 0 0 0 0 0 4.1140 2.1847 2.4700 H 0 0 0 0 0 0 5.1575 5.3001 -0.3870 H 0 0 0 0 0 0 6.1170 3.8728 -0.1039 H 0 0 0 0 0 0 4.5713 3.7405 -0.9236 H 0 0 0 0 0 0 4.6547 4.5160 3.3444 H 0 0 0 0 0 0 6.1672 4.3419 2.4712 H 0 0 0 0 0 0 5.2075 5.7832 2.2700 H 0 0 0 0 0 0 -0.9414 4.6350 3.7824 H 0 0 0 0 0 0 -2.7664 4.0921 5.4261 H 0 0 0 0 0 0 -4.1884 2.0825 5.1194 H 0 0 0 0 0 0 -3.8291 0.5476 3.1477 H 0 0 0 0 0 0 0.9861 0.9887 -0.2130 H 0 0 0 0 0 0 0.2886 2.3291 -1.0878 H 0 0 0 0 0 0 -1.6262 0.8697 -1.8271 H 0 0 0 0 0 0 -0.0826 0.2102 -2.3245 H 0 0 0 0 0 0 -2.1208 -0.9235 -0.1676 O 0 5 0 0 0 0 -1.7623 1.1529 1.2601 N 0 3 0 0 0 0 -2.0610 0.2551 0.8030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 58 2 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 57 -1 58 1 M END > ZINC03803823 > -81.7263 > 5.50039e-05 > 1 > ZINC03803823-315 $$$$ ZINC03807844 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.9374 -5.0251 -2.4473 C 0 0 0 0 0 0 -1.7807 -4.1332 -1.5318 C 0 0 0 0 0 0 -0.9306 -3.1816 -0.7355 C 0 0 0 0 0 0 -0.2095 -3.4517 0.4700 C 0 0 0 0 0 0 0.3986 -2.2652 0.7791 C 0 0 0 0 0 0 1.1920 -1.8848 1.7910 N 0 0 0 0 0 0 1.6476 -0.6362 1.8340 C 0 0 0 0 0 0 1.3261 0.3355 0.8331 C 0 0 0 0 0 0 0.4985 -0.0858 -0.1932 C 0 0 0 0 0 0 0.0476 -1.3694 -0.2329 N 0 0 0 0 0 0 -0.7481 -1.9559 -1.1794 N 0 0 0 0 0 0 0.1400 0.7566 -1.2188 O 0 0 0 0 0 0 -1.1862 1.2509 -1.1094 C 0 0 0 0 0 0 1.8625 1.7579 0.8909 C 0 0 0 0 0 0 2.5397 -0.2610 3.0003 C 0 0 0 0 0 0 -0.1210 -4.7410 1.2400 C 0 0 0 0 0 0 -1.4745 -5.3715 1.4991 C 0 0 0 0 0 0 -2.4899 -4.6339 2.1407 C 0 0 0 0 0 0 -3.7793 -5.1826 2.2812 C 0 0 0 0 0 0 -4.0734 -6.4713 1.7865 C 0 0 0 0 0 0 -3.0393 -7.2173 1.1831 C 0 0 0 0 0 0 -1.7487 -6.6749 1.0375 C 0 0 0 0 0 0 -5.4306 -7.0341 1.9188 C 0 0 0 0 0 0 -5.8752 -7.2968 3.2359 C 0 0 0 0 0 0 -7.1315 -7.8751 3.4892 C 0 0 0 0 0 0 -7.9709 -8.2069 2.4146 C 0 0 0 0 0 0 -7.5490 -7.9466 1.0985 C 0 0 0 0 0 0 -6.2934 -7.3525 0.8230 C 0 0 0 0 0 0 -5.9509 -7.0834 -0.6294 C 0 0 0 0 0 0 -5.0705 -6.2504 -0.9369 O 0 0 0 0 0 0 -0.2442 -5.6314 -1.8651 H 0 0 0 0 0 0 -1.5785 -5.7007 -3.0140 H 0 0 0 0 0 0 -0.3615 -4.4271 -3.1529 H 0 0 0 0 0 0 -2.4069 -4.7482 -0.8862 H 0 0 0 0 0 0 -2.4926 -3.5774 -2.1431 H 0 0 0 0 0 0 -1.3585 2.0017 -1.8800 H 0 0 0 0 0 0 -1.9264 0.4619 -1.2456 H 0 0 0 0 0 0 -1.3541 1.7207 -0.1393 H 0 0 0 0 0 0 2.9494 1.7540 0.9730 H 0 0 0 0 0 0 1.6050 2.3292 -0.0013 H 0 0 0 0 0 0 1.4510 2.2828 1.7531 H 0 0 0 0 0 0 2.1230 0.5872 3.5428 H 0 0 0 0 0 0 2.6390 -1.0914 3.7005 H 0 0 0 0 0 0 3.5361 0.0025 2.6469 H 0 0 0 0 0 0 0.5144 -5.4456 0.7031 H 0 0 0 0 0 0 0.3614 -4.5770 2.2043 H 0 0 0 0 0 0 -2.2935 -3.6291 2.4822 H 0 0 0 0 0 0 -4.5655 -4.5997 2.7358 H 0 0 0 0 0 0 -3.2624 -8.1947 0.7816 H 0 0 0 0 0 0 -0.9924 -7.2470 0.5228 H 0 0 0 0 0 0 -5.2264 -7.0594 4.0655 H 0 0 0 0 0 0 -7.4444 -8.0697 4.5035 H 0 0 0 0 0 0 -8.9364 -8.6561 2.5903 H 0 0 0 0 0 0 -8.1998 -8.1945 0.2717 H 0 0 0 0 0 0 -6.5987 -7.6974 -1.5091 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03807844 > 9.43785 > 0.000129634 > 1 > ZINC03807844-316 $$$$ ZINC03808222 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -6.2510 4.4304 1.0516 C 0 0 0 0 0 0 -5.3394 3.1979 1.0469 C 0 0 0 0 0 0 -4.5658 3.1013 -0.2283 C 0 0 0 0 0 0 -3.8302 2.3322 -2.2242 C 0 0 0 0 0 0 -3.5781 1.5941 -3.3864 C 0 0 0 0 0 0 -2.4476 1.9725 -4.1436 C 0 0 0 0 0 0 -1.6403 3.0384 -3.7097 C 0 0 0 0 0 0 -1.9686 3.7607 -2.6283 N 0 0 0 0 0 0 -2.9995 3.3958 -1.8198 C 0 0 0 0 0 0 -3.4705 3.8397 -0.5690 N 0 0 0 0 0 0 -2.6158 4.6977 0.2947 C 0 0 2 0 0 0 -3.1712 4.9828 1.1879 H 0 0 0 0 0 0 -1.9834 5.9391 -0.3934 C 0 0 0 0 0 0 -0.4775 5.6314 -0.6132 C 0 0 0 0 0 0 -0.2864 4.2737 0.0097 C 0 0 0 0 0 0 -1.4355 3.8409 0.6569 C 0 0 0 0 0 0 -1.5033 2.5776 1.2707 C 0 0 0 0 0 0 -0.4466 1.6765 1.0406 C 0 0 0 0 0 0 0.6316 2.0364 0.1989 C 0 0 0 0 0 0 0.7656 3.3752 -0.2392 C 0 0 0 0 0 0 1.5246 0.9968 -0.3305 C 0 0 0 0 0 0 2.7735 0.8055 0.3007 C 0 0 0 0 0 0 3.7024 -0.1281 -0.1941 C 0 0 0 0 0 0 3.3938 -0.8778 -1.3417 C 0 0 0 0 0 0 2.1526 -0.6978 -1.9803 C 0 0 0 0 0 0 1.1972 0.2185 -1.4849 C 0 0 0 0 0 0 -0.1144 0.3375 -2.2353 C 0 0 0 0 0 0 -1.1949 0.5490 -1.6355 O 0 0 0 0 0 0 -0.3423 3.3946 -4.4000 C 0 0 0 0 0 0 -4.3960 0.3735 -3.7542 C 0 0 0 0 0 0 -5.6727 5.3489 0.9438 H 0 0 0 0 0 0 -6.9716 4.3935 0.2342 H 0 0 0 0 0 0 -6.8089 4.4984 1.9858 H 0 0 0 0 0 0 -5.9314 2.2926 1.1834 H 0 0 0 0 0 0 -4.6446 3.2388 1.8865 H 0 0 0 0 0 0 -2.0779 1.3357 -4.9364 H 0 0 0 0 0 0 -2.4894 6.2190 -1.3174 H 0 0 0 0 0 0 -2.0650 6.7952 0.2769 H 0 0 0 0 0 0 0.1636 6.3644 -0.1235 H 0 0 0 0 0 0 -0.2188 5.6011 -1.6717 H 0 0 0 0 0 0 -2.4017 2.2332 1.7557 H 0 0 0 0 0 0 -0.5405 0.6499 1.3619 H 0 0 0 0 0 0 1.5854 3.6532 -0.8845 H 0 0 0 0 0 0 3.0217 1.3942 1.1712 H 0 0 0 0 0 0 4.6533 -0.2599 0.3000 H 0 0 0 0 0 0 4.1037 -1.5898 -1.7358 H 0 0 0 0 0 0 1.9120 -1.2716 -2.8642 H 0 0 0 0 0 0 -0.4800 4.2419 -5.0700 H 0 0 0 0 0 0 0.4178 3.6488 -3.6605 H 0 0 0 0 0 0 0.0343 2.5465 -4.9729 H 0 0 0 0 0 0 -5.4622 0.5604 -3.6317 H 0 0 0 0 0 0 -4.2165 0.0802 -4.7888 H 0 0 0 0 0 0 -4.1064 -0.4620 -3.1148 H 0 0 0 0 0 0 -0.1055 0.2053 -3.4825 O 0 5 0 0 0 0 -4.8057 2.2092 -1.2340 N 0 3 0 0 0 0 -5.5064 1.4856 -1.1950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 10 1 0 0 0 3 55 2 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 4 55 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 55 56 1 0 0 0 M CHG 2 54 -1 55 1 M END > ZINC03808222 > 11_R_10_16_13_12 > -23.0352 > 8.56892e-05 > 1 > 11_R_10_16_13_12 > 11_R_10_16_13_12 > ZINC03808222-317 $$$$ ZINC03808388 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.1616 0.6799 0.9154 C 0 0 0 0 0 0 -2.2603 2.1990 1.0937 C 0 0 0 0 0 0 -2.7591 2.5830 2.4530 C 0 0 0 0 0 0 -1.9174 2.7323 3.4797 N 0 0 0 0 0 0 -2.7743 3.0580 4.5117 C 0 0 0 0 0 0 -2.5411 3.3638 5.8697 C 0 0 0 0 0 0 -3.6510 3.6522 6.6939 C 0 0 0 0 0 0 -4.9518 3.6214 6.1413 C 0 0 0 0 0 0 -5.2275 3.3301 4.8511 N 0 0 0 0 0 0 -4.1290 3.0661 4.0812 C 0 0 0 0 0 0 -4.0794 2.7383 2.7326 N 0 0 0 0 0 0 -5.2222 2.5950 1.8414 C 0 0 0 0 0 0 -5.2999 3.7157 0.8199 C 0 0 0 0 0 0 -5.2652 5.0630 1.2284 C 0 0 0 0 0 0 -5.3097 6.0944 0.2708 C 0 0 0 0 0 0 -5.3807 5.8126 -1.1164 C 0 0 0 0 0 0 -5.4553 4.4496 -1.5052 C 0 0 0 0 0 0 -5.4106 3.4157 -0.5514 C 0 0 0 0 0 0 -5.4439 6.9880 -2.1344 C 0 0 2 0 0 0 -4.4893 8.1642 -1.7286 C 0 0 0 0 0 0 -5.4061 9.2446 -1.2157 C 0 0 0 0 0 0 -6.6887 8.9524 -1.4163 C 0 0 0 0 0 0 -6.8733 7.6210 -2.0983 C 0 0 0 0 0 0 -5.0717 6.4857 -3.5677 C 0 0 0 0 0 0 -5.9979 6.0981 -4.3178 O 0 0 0 0 0 0 -6.1529 3.9379 7.0054 C 0 0 0 0 0 0 -1.1281 3.3853 6.4145 C 0 0 0 0 0 0 -3.1359 0.2062 1.0331 H 0 0 0 0 0 0 -1.7840 0.4306 -0.0759 H 0 0 0 0 0 0 -1.4856 0.2471 1.6532 H 0 0 0 0 0 0 -2.8898 2.6358 0.3207 H 0 0 0 0 0 0 -1.2759 2.6466 0.9525 H 0 0 0 0 0 0 -3.5090 3.8994 7.7361 H 0 0 0 0 0 0 -5.1609 1.6255 1.3471 H 0 0 0 0 0 0 -6.1415 2.5908 2.4282 H 0 0 0 0 0 0 -5.2011 5.3116 2.2774 H 0 0 0 0 0 0 -5.2907 7.1181 0.6107 H 0 0 0 0 0 0 -5.5470 4.1741 -2.5468 H 0 0 0 0 0 0 -5.4555 2.3919 -0.8904 H 0 0 0 0 0 0 -3.7364 7.8693 -0.9991 H 0 0 0 0 0 0 -3.9540 8.5795 -2.5839 H 0 0 0 0 0 0 -5.0306 10.1536 -0.7716 H 0 0 0 0 0 0 -7.5242 9.5850 -1.1593 H 0 0 0 0 0 0 -7.2783 7.8091 -3.0935 H 0 0 0 0 0 0 -7.5873 6.9931 -1.5662 H 0 0 0 0 0 0 -6.3279 5.0136 7.0208 H 0 0 0 0 0 0 -5.9960 3.5969 8.0285 H 0 0 0 0 0 0 -7.0504 3.4514 6.6215 H 0 0 0 0 0 0 -0.6206 2.4510 6.1725 H 0 0 0 0 0 0 -0.5674 4.2015 5.9584 H 0 0 0 0 0 0 -1.1148 3.5155 7.4961 H 0 0 0 0 0 0 -3.8603 6.4615 -3.8867 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03808388 > 30.0853 > 8.47932e-05 > 1 > 19_ANS_16_20_23_24 > 19_ANS_16_20_23_24 > ZINC03808388-318 $$$$ ZINC03808388 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.1653 0.3559 0.1438 C 0 0 0 0 0 0 -3.1716 1.8900 0.1236 C 0 0 0 0 0 0 -3.3896 2.4817 1.4838 C 0 0 0 0 0 0 -3.0345 3.8274 3.2658 C 0 0 0 0 0 0 -2.5853 4.7969 4.1678 C 0 0 0 0 0 0 -3.3194 4.9306 5.3706 C 0 0 0 0 0 0 -4.4501 4.1207 5.5935 C 0 0 0 0 0 0 -4.8485 3.2131 4.6883 N 0 0 0 0 0 0 -4.1748 3.0442 3.5150 C 0 0 0 0 0 0 -4.4288 2.2950 2.3652 N 0 0 0 0 0 0 -5.8177 1.8214 2.1389 C 0 0 0 0 0 0 -6.4460 2.9672 1.3583 C 0 0 0 0 0 0 -6.6687 4.1818 2.0391 C 0 0 0 0 0 0 -6.2788 5.3831 1.4222 C 0 0 0 0 0 0 -5.7261 5.3606 0.1202 C 0 0 0 0 0 0 -5.8849 4.1873 -0.6560 C 0 0 0 0 0 0 -6.2894 2.9879 -0.0400 C 0 0 0 0 0 0 -4.7636 6.4878 -0.3077 C 0 0 2 0 0 0 -5.2836 7.9121 0.0899 C 0 0 0 0 0 0 -5.0279 8.7718 -1.1185 C 0 0 0 0 0 0 -4.6079 8.0628 -2.1613 C 0 0 0 0 0 0 -4.5135 6.5928 -1.8518 C 0 0 0 0 0 0 -3.4315 6.1314 0.4430 C 0 0 0 0 0 0 -2.6661 5.2465 -0.0207 O 0 0 0 0 0 0 -5.2888 4.2511 6.8467 C 0 0 0 0 0 0 -1.3940 5.6874 3.8678 C 0 0 0 0 0 0 -4.1234 -0.0510 0.4609 H 0 0 0 0 0 0 -2.9552 -0.0390 -0.8501 H 0 0 0 0 0 0 -2.3994 -0.0228 0.8208 H 0 0 0 0 0 0 -3.8992 2.2709 -0.5846 H 0 0 0 0 0 0 -2.2099 2.2426 -0.2518 H 0 0 0 0 0 0 -3.0323 5.6842 6.0897 H 0 0 0 0 0 0 -5.8091 0.8934 1.5701 H 0 0 0 0 0 0 -6.3258 1.6486 3.0889 H 0 0 0 0 0 0 -6.8423 4.1913 3.1042 H 0 0 0 0 0 0 -6.1947 6.2732 2.0288 H 0 0 0 0 0 0 -5.5037 4.1296 -1.6633 H 0 0 0 0 0 0 -6.1740 2.0663 -0.5904 H 0 0 0 0 0 0 -6.3576 7.9112 0.2728 H 0 0 0 0 0 0 -4.7997 8.3370 0.9694 H 0 0 0 0 0 0 -5.1910 9.8392 -1.1111 H 0 0 0 0 0 0 -4.3769 8.4620 -3.1377 H 0 0 0 0 0 0 -3.5509 6.1896 -2.1687 H 0 0 0 0 0 0 -5.2923 6.1116 -2.4392 H 0 0 0 0 0 0 -6.0101 5.0604 6.7310 H 0 0 0 0 0 0 -4.6630 4.4658 7.7129 H 0 0 0 0 0 0 -5.8390 3.3309 7.0476 H 0 0 0 0 0 0 -0.9929 5.4955 2.8718 H 0 0 0 0 0 0 -1.6967 6.7350 3.8904 H 0 0 0 0 0 0 -0.5969 5.5346 4.5944 H 0 0 0 0 0 0 -3.2312 6.5974 1.5870 O 0 5 0 0 0 0 -2.6202 3.4844 1.9849 N 0 3 0 0 0 0 -2.2254 4.1722 1.3163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 10 1 0 0 0 3 52 2 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 4 52 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 52 53 1 0 0 0 M CHG 2 51 -1 52 1 M END > ZINC03808388 > -16.7175 > 9.62209e-05 > 1 > 18_ANS_15_19_22_23 > 18_ANS_15_19_22_23 > ZINC03808388-319 $$$$ ZINC03808465 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -6.1034 4.1917 -5.7372 C 0 0 0 0 0 0 -6.0466 3.5695 -4.3377 C 0 0 0 0 0 0 -6.4755 2.1375 -4.3622 C 0 0 0 0 0 0 -7.7444 0.2692 -4.1744 C 0 0 0 0 0 0 -8.7451 -0.6843 -3.9478 C 0 0 0 0 0 0 -8.3794 -2.0444 -4.1118 C 0 0 0 0 0 0 -7.0625 -2.3775 -4.4910 C 0 0 0 0 0 0 -6.1489 -1.4222 -4.7124 N 0 0 0 0 0 0 -6.4407 -0.1050 -4.5556 C 0 0 0 0 0 0 -5.6968 1.0621 -4.6646 N 0 0 0 0 0 0 -4.2562 0.9702 -4.9432 C 0 0 0 0 0 0 -3.4825 1.2756 -3.6762 C 0 0 0 0 0 0 -3.8012 0.6071 -2.4775 C 0 0 0 0 0 0 -3.1332 0.9323 -1.2867 C 0 0 0 0 0 0 -2.1042 1.9032 -1.2640 C 0 0 0 0 0 0 -1.7759 2.5522 -2.4814 C 0 0 0 0 0 0 -2.4609 2.2453 -3.6740 C 0 0 0 0 0 0 -1.3972 2.2286 0.0755 C 0 0 1 0 0 0 -0.2461 3.2719 -0.0799 C 0 0 0 0 0 0 0.4383 3.6609 1.2483 C 0 0 0 0 0 0 -0.5653 3.8990 2.3581 C 0 0 0 0 0 0 -1.8528 3.5276 2.2741 C 0 0 0 0 0 0 -2.4503 2.8260 1.0631 C 0 0 0 0 0 0 -0.8139 0.8768 0.6073 C 0 0 0 0 0 0 -1.5324 0.1816 1.3652 O 0 0 0 0 0 0 -6.6108 -3.8121 -4.6680 C 0 0 0 0 0 0 -10.1457 -0.2814 -3.5271 C 0 0 0 0 0 0 -5.4452 3.6642 -6.4286 H 0 0 0 0 0 0 -7.1129 4.1642 -6.1476 H 0 0 0 0 0 0 -5.7827 5.2336 -5.7099 H 0 0 0 0 0 0 -6.6802 4.1288 -3.6490 H 0 0 0 0 0 0 -5.0335 3.6360 -3.9382 H 0 0 0 0 0 0 -9.0969 -2.8360 -3.9367 H 0 0 0 0 0 0 -4.0117 1.6811 -5.7331 H 0 0 0 0 0 0 -3.9966 -0.0260 -5.3055 H 0 0 0 0 0 0 -4.5570 -0.1612 -2.4516 H 0 0 0 0 0 0 -3.3888 0.4072 -0.3759 H 0 0 0 0 0 0 -0.9885 3.2876 -2.5241 H 0 0 0 0 0 0 -2.1872 2.7582 -4.5837 H 0 0 0 0 0 0 0.5115 2.9030 -0.7730 H 0 0 0 0 0 0 -0.6523 4.1834 -0.5159 H 0 0 0 0 0 0 1.0486 4.5524 1.1078 H 0 0 0 0 0 0 1.1119 2.8636 1.5673 H 0 0 0 0 0 0 -0.1941 4.3618 3.2601 H 0 0 0 0 0 0 -2.5211 3.7159 3.1002 H 0 0 0 0 0 0 -3.0639 3.5588 0.5415 H 0 0 0 0 0 0 -3.1369 2.0552 1.4138 H 0 0 0 0 0 0 -6.7820 -4.1406 -5.6932 H 0 0 0 0 0 0 -5.5453 -3.9124 -4.4534 H 0 0 0 0 0 0 -7.1489 -4.4798 -3.9950 H 0 0 0 0 0 0 -10.5853 0.3985 -4.2577 H 0 0 0 0 0 0 -10.8014 -1.1485 -3.4396 H 0 0 0 0 0 0 -10.1226 0.2199 -2.5585 H 0 0 0 0 0 0 0.3222 0.5318 0.2091 O 0 5 0 0 0 0 -7.7296 1.6665 -4.0867 N 0 3 0 0 0 0 -8.4945 2.2676 -3.8140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 10 1 0 0 0 3 55 2 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 4 55 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 55 56 1 0 0 0 M CHG 2 54 -1 55 1 M END > ZINC03808465 > 18_R_24_15_23_19 > 2.92502 > 0.000106369 > 1 > 18_R_24_15_23_19 > 18_R_24_15_23_19 > ZINC03808465-320 $$$$ ZINC03808467 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.6070 -1.0109 5.8813 C 0 0 0 0 0 0 1.1673 -1.2056 4.4680 C 0 0 0 0 0 0 0.8552 -0.0510 3.5655 C 0 0 0 0 0 0 1.6653 1.0091 3.4992 N 0 0 0 0 0 0 1.0122 1.8180 2.5918 C 0 0 0 0 0 0 1.3340 3.0824 2.0536 C 0 0 0 0 0 0 0.4364 3.6700 1.1354 C 0 0 0 0 0 0 -0.7497 2.9836 0.7888 C 0 0 0 0 0 0 -1.1053 1.7757 1.2795 N 0 0 0 0 0 0 -0.2073 1.2326 2.1560 C 0 0 0 0 0 0 -0.2818 0.0169 2.8239 N 0 0 0 0 0 0 -1.3722 -0.9449 2.7321 C 0 0 0 0 0 0 -0.9543 -2.2468 2.0700 C 0 0 0 0 0 0 -0.2151 -2.2395 0.8682 C 0 0 0 0 0 0 0.2006 -3.4531 0.2869 C 0 0 0 0 0 0 -0.1296 -4.6884 0.8841 C 0 0 0 0 0 0 -0.8743 -4.6882 2.0818 C 0 0 0 0 0 0 -1.2877 -3.4784 2.6708 C 0 0 0 0 0 0 0.3165 -5.9909 0.2650 C 0 0 1 0 0 0 -0.7206 -7.0672 -0.0033 C 0 0 0 0 0 0 -0.0882 -6.3481 -1.1637 C 0 0 1 0 0 0 0.6391 -6.9205 -1.7381 H 0 0 0 0 0 0 -0.9397 -5.4803 -2.0229 C 0 0 0 0 0 0 -0.8420 -5.3845 -3.3575 C 0 0 0 0 0 0 1.6558 -6.5712 0.7541 C 0 0 0 0 0 0 2.6410 -6.4800 -0.0127 O 0 0 0 0 0 0 -1.7178 3.5915 -0.2023 C 0 0 0 0 0 0 2.6187 3.7768 2.4550 C 0 0 0 0 0 0 -0.4785 -0.9177 5.8646 H 0 0 0 0 0 0 1.0159 -0.1093 6.3381 H 0 0 0 0 0 0 0.8626 -1.8576 6.5180 H 0 0 0 0 0 0 2.2514 -1.3148 4.5189 H 0 0 0 0 0 0 0.8055 -2.1368 4.0361 H 0 0 0 0 0 0 0.6559 4.6324 0.6957 H 0 0 0 0 0 0 -1.7546 -1.1298 3.7357 H 0 0 0 0 0 0 -2.1918 -0.5102 2.1587 H 0 0 0 0 0 0 0.0529 -1.3058 0.3963 H 0 0 0 0 0 0 0.7888 -3.4485 -0.6199 H 0 0 0 0 0 0 -1.1019 -5.6320 2.5570 H 0 0 0 0 0 0 -1.8435 -3.5071 3.5957 H 0 0 0 0 0 0 -0.4254 -8.1032 0.1545 H 0 0 0 0 0 0 -1.7536 -6.8364 0.2431 H 0 0 0 0 0 0 -1.6825 -4.8886 -1.5071 H 0 0 0 0 0 0 -1.4919 -4.7308 -3.9188 H 0 0 0 0 0 0 -0.1060 -5.9587 -3.9015 H 0 0 0 0 0 0 -1.4249 3.3282 -1.2186 H 0 0 0 0 0 0 -2.7318 3.2267 -0.0337 H 0 0 0 0 0 0 -1.7315 4.6778 -0.1155 H 0 0 0 0 0 0 3.4759 3.2037 2.1004 H 0 0 0 0 0 0 2.6791 4.7836 2.0431 H 0 0 0 0 0 0 2.6837 3.8427 3.5414 H 0 0 0 0 0 0 1.6580 -7.1343 1.8725 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03808467 > 19_R_25_16_21_20 > 21_S_19_23_20_22 > 10.6237 > 8.83202e-05 > 1 > 19_R_25_16_21_20 > 21_S_19_23_20_22 > 19_R_25_16_21_20 > 21_S_19_23_20_22 > ZINC03808467-321 $$$$ ZINC03808467 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.1032 -1.1323 6.2118 C 0 0 0 0 0 0 0.4102 -1.7410 4.9006 C 0 0 0 0 0 0 0.3228 -0.7773 3.7565 C 0 0 0 0 0 0 1.0069 0.4313 1.9727 C 0 0 0 0 0 0 1.7102 0.9975 0.9052 C 0 0 0 0 0 0 0.9835 1.8732 0.0636 C 0 0 0 0 0 0 -0.3807 2.1160 0.3169 C 0 0 0 0 0 0 -1.0137 1.5349 1.3486 N 0 0 0 0 0 0 -0.3590 0.6844 2.1894 C 0 0 0 0 0 0 -0.7796 -0.1471 3.2292 N 0 0 0 0 0 0 -2.2225 -0.4931 3.3071 C 0 0 0 0 0 0 -2.3252 -1.7428 2.4422 C 0 0 0 0 0 0 -2.1340 -1.5892 1.0523 C 0 0 0 0 0 0 -1.2384 -2.4548 0.4007 C 0 0 0 0 0 0 -0.6157 -3.4870 1.1315 C 0 0 0 0 0 0 -1.1493 -3.8575 2.3837 C 0 0 0 0 0 0 -2.0477 -2.9903 3.0355 C 0 0 0 0 0 0 0.7400 -3.9746 0.6950 C 0 0 1 0 0 0 1.1218 -5.4349 0.8263 C 0 0 0 0 0 0 0.9032 -4.8407 -0.5433 C 0 0 1 0 0 0 1.8006 -4.6686 -1.1362 H 0 0 0 0 0 0 -0.2497 -5.2968 -1.3656 C 0 0 0 0 0 0 -0.2160 -5.5040 -2.6906 C 0 0 0 0 0 0 1.8844 -2.9781 1.0023 C 0 0 0 0 0 0 2.2385 -2.1950 0.0966 O 0 0 0 0 0 0 -1.2080 3.0171 -0.5744 C 0 0 0 0 0 0 3.1687 0.6754 0.6381 C 0 0 0 0 0 0 -1.1562 -0.8633 6.1488 H 0 0 0 0 0 0 0.4571 -0.2336 6.4708 H 0 0 0 0 0 0 0.0068 -1.8407 7.0329 H 0 0 0 0 0 0 1.4542 -2.0320 5.0262 H 0 0 0 0 0 0 -0.1108 -2.6636 4.6703 H 0 0 0 0 0 0 1.4723 2.3166 -0.7923 H 0 0 0 0 0 0 -2.5032 -0.6870 4.3413 H 0 0 0 0 0 0 -2.8348 0.3230 2.9204 H 0 0 0 0 0 0 -2.3940 -0.6647 0.5596 H 0 0 0 0 0 0 -0.8600 -2.1942 -0.5781 H 0 0 0 0 0 0 -0.7099 -4.6756 2.9354 H 0 0 0 0 0 0 -2.2477 -3.1546 4.0838 H 0 0 0 0 0 0 2.1486 -5.6663 1.1037 H 0 0 0 0 0 0 0.3709 -6.1230 1.2060 H 0 0 0 0 0 0 -1.1759 -5.4650 -0.8343 H 0 0 0 0 0 0 -1.0937 -5.8350 -3.2255 H 0 0 0 0 0 0 0.6900 -5.3442 -3.2573 H 0 0 0 0 0 0 -1.5568 2.4626 -1.4460 H 0 0 0 0 0 0 -2.0802 3.4005 -0.0434 H 0 0 0 0 0 0 -0.6210 3.8688 -0.9179 H 0 0 0 0 0 0 3.5382 -0.0964 1.3148 H 0 0 0 0 0 0 3.2881 0.2896 -0.3750 H 0 0 0 0 0 0 3.7934 1.5602 0.7539 H 0 0 0 0 0 0 2.2847 -2.8545 2.1880 O 0 5 0 0 0 0 1.3675 -0.5090 2.9286 N 0 3 0 0 0 0 2.0558 -1.2681 2.7417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 10 1 0 0 0 3 52 2 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 4 52 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 52 53 1 0 0 0 M CHG 2 51 -1 52 1 M END > ZINC03808467 > 18_R_24_15_20_19 > 20_S_18_22_19_21 > -34.8438 > 0.000126682 > 1 > 18_R_24_15_20_19 > 20_S_18_22_19_21 > 18_R_24_15_20_19 > 20_S_18_22_19_21 > ZINC03808467-322 $$$$ ZINC03808469 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.5834 -1.5013 -7.2887 C 0 0 0 0 0 0 -2.5831 -0.8137 -6.3528 C 0 0 0 0 0 0 -2.6746 0.6801 -6.4176 C 0 0 0 0 0 0 -1.9788 1.3752 -7.3218 N 0 0 0 0 0 0 -2.3630 2.6724 -7.0484 C 0 0 0 0 0 0 -1.9910 3.9066 -7.6231 C 0 0 0 0 0 0 -2.5808 5.0871 -7.1202 C 0 0 0 0 0 0 -3.5184 4.9992 -6.0659 C 0 0 0 0 0 0 -3.9135 3.8432 -5.4887 N 0 0 0 0 0 0 -3.3155 2.7226 -5.9946 C 0 0 0 0 0 0 -3.5034 1.3995 -5.6169 N 0 0 0 0 0 0 -4.4103 0.9229 -4.5818 C 0 0 0 0 0 0 -3.6702 0.4005 -3.3632 C 0 0 0 0 0 0 -2.6897 1.1866 -2.7270 C 0 0 0 0 0 0 -1.9874 0.6804 -1.6164 C 0 0 0 0 0 0 -2.2376 -0.6223 -1.1184 C 0 0 0 0 0 0 -3.2576 -1.3830 -1.7454 C 0 0 0 0 0 0 -3.9606 -0.8810 -2.8564 C 0 0 0 0 0 0 -1.4545 -1.1347 0.1205 C 0 0 0 0 0 0 0.0427 -0.6819 0.1298 C 0 0 0 0 0 0 0.2275 0.2747 1.3146 C 0 0 0 0 0 0 -0.8509 -0.1492 2.3051 C 0 0 0 0 0 0 -2.0412 -0.4834 1.4063 C 0 0 0 0 0 0 -1.4931 -2.6996 0.1921 C 0 0 0 0 0 0 -2.2725 -3.2500 1.0037 O 0 0 0 0 0 0 -4.1605 6.2525 -5.5124 C 0 0 0 0 0 0 -0.9804 3.9482 -8.7503 C 0 0 0 0 0 0 -4.6089 -1.2424 -7.0267 H 0 0 0 0 0 0 -3.4141 -1.2014 -8.3232 H 0 0 0 0 0 0 -3.4848 -2.5851 -7.2308 H 0 0 0 0 0 0 -1.5686 -1.1056 -6.6269 H 0 0 0 0 0 0 -2.7160 -1.1586 -5.3292 H 0 0 0 0 0 0 -2.3170 6.0498 -7.5339 H 0 0 0 0 0 0 -5.0496 0.1490 -5.0065 H 0 0 0 0 0 0 -5.0665 1.7370 -4.2715 H 0 0 0 0 0 0 -2.4693 2.1794 -3.0904 H 0 0 0 0 0 0 -1.2488 1.3062 -1.1403 H 0 0 0 0 0 0 -3.5109 -2.3701 -1.3836 H 0 0 0 0 0 0 -4.7175 -1.4979 -3.3165 H 0 0 0 0 0 0 0.7058 -1.5317 0.3028 H 0 0 0 0 0 0 0.3767 -0.2590 -0.8161 H 0 0 0 0 0 0 0.0493 1.3006 0.9918 H 0 0 0 0 0 0 1.2305 0.2242 1.7385 H 0 0 0 0 0 0 -1.0813 0.6207 3.0411 H 0 0 0 0 0 0 -0.5370 -1.0479 2.8389 H 0 0 0 0 0 0 -2.5465 0.4470 1.1487 H 0 0 0 0 0 0 -2.7886 -1.0902 1.9176 H 0 0 0 0 0 0 -5.0479 6.5058 -6.0919 H 0 0 0 0 0 0 -4.4589 6.1119 -4.4726 H 0 0 0 0 0 0 -3.4678 7.0930 -5.5518 H 0 0 0 0 0 0 -1.3619 3.4007 -9.6125 H 0 0 0 0 0 0 -0.7591 4.9700 -9.0570 H 0 0 0 0 0 0 -0.0512 3.4733 -8.4335 H 0 0 0 0 0 0 -0.7534 -3.3333 -0.5960 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03808469 > 30.4958 > 8.21642e-05 > 1 > ZINC03808469-323 $$$$ ZINC03808469 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.3471 -2.2731 -6.3768 C 0 0 0 0 0 0 -3.8753 -1.3682 -5.2568 C 0 0 0 0 0 0 -3.4838 0.0595 -5.4698 C 0 0 0 0 0 0 -2.1490 1.8637 -5.7332 C 0 0 0 0 0 0 -1.0789 2.7554 -5.8523 C 0 0 0 0 0 0 -1.4030 4.1332 -5.8720 C 0 0 0 0 0 0 -2.7470 4.5379 -5.7521 C 0 0 0 0 0 0 -3.7382 3.6413 -5.6251 N 0 0 0 0 0 0 -3.4786 2.3033 -5.6040 C 0 0 0 0 0 0 -4.2667 1.1795 -5.3549 N 0 0 0 0 0 0 -5.5605 1.3619 -4.6540 C 0 0 0 0 0 0 -5.1681 1.2138 -3.1903 C 0 0 0 0 0 0 -4.3923 2.2436 -2.6183 C 0 0 0 0 0 0 -3.2644 1.8955 -1.8555 C 0 0 0 0 0 0 -2.9642 0.5331 -1.6285 C 0 0 0 0 0 0 -3.9688 -0.4316 -1.8752 C 0 0 0 0 0 0 -5.0981 -0.0817 -2.6396 C 0 0 0 0 0 0 -1.5093 0.1159 -1.3537 C 0 0 0 0 0 0 -0.8173 0.9838 -0.2797 C 0 0 0 0 0 0 0.3438 0.1458 0.2771 C 0 0 0 0 0 0 0.0313 -1.3148 -0.0787 C 0 0 0 0 0 0 -1.3427 -1.3000 -0.7613 C 0 0 0 0 0 0 -0.8038 0.2321 -2.7482 C 0 0 0 0 0 0 -0.9300 -0.6947 -3.5906 O 0 0 0 0 0 0 -3.1394 5.9995 -5.7299 C 0 0 0 0 0 0 0.3611 2.2818 -5.9203 C 0 0 0 0 0 0 -3.7256 -1.9603 -7.3501 H 0 0 0 0 0 0 -2.2571 -2.2555 -6.4151 H 0 0 0 0 0 0 -3.6520 -3.3068 -6.2138 H 0 0 0 0 0 0 -3.4708 -1.7044 -4.3015 H 0 0 0 0 0 0 -4.9599 -1.4482 -5.2002 H 0 0 0 0 0 0 -0.6112 4.8660 -5.9325 H 0 0 0 0 0 0 -6.2629 0.5926 -4.9757 H 0 0 0 0 0 0 -5.9811 2.3454 -4.8696 H 0 0 0 0 0 0 -4.4607 3.2546 -2.9905 H 0 0 0 0 0 0 -2.5252 2.6537 -1.6414 H 0 0 0 0 0 0 -3.7927 -1.4763 -1.6689 H 0 0 0 0 0 0 -5.7216 -0.8759 -3.0210 H 0 0 0 0 0 0 -0.4809 1.9529 -0.6498 H 0 0 0 0 0 0 -1.5251 1.1828 0.5250 H 0 0 0 0 0 0 0.4570 0.2909 1.3516 H 0 0 0 0 0 0 1.2801 0.4472 -0.1951 H 0 0 0 0 0 0 0.0424 -1.9665 0.7952 H 0 0 0 0 0 0 0.7825 -1.6889 -0.7762 H 0 0 0 0 0 0 -2.1058 -1.4666 -0.0010 H 0 0 0 0 0 0 -1.4435 -2.0945 -1.5021 H 0 0 0 0 0 0 -4.1800 6.1309 -6.0293 H 0 0 0 0 0 0 -3.0213 6.4029 -4.7239 H 0 0 0 0 0 0 -2.5167 6.5795 -6.4111 H 0 0 0 0 0 0 0.4336 1.2033 -5.7738 H 0 0 0 0 0 0 0.8104 2.5292 -6.8813 H 0 0 0 0 0 0 0.9456 2.7477 -5.1261 H 0 0 0 0 0 0 -0.2693 1.3175 -3.0668 O 0 5 0 0 0 0 -2.1974 0.4814 -5.5972 N 0 3 0 0 0 0 -1.4554 -0.0647 -5.1175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 10 1 0 0 0 3 54 2 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 4 54 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 54 55 1 0 0 0 M CHG 2 53 -1 54 1 M END > ZINC03808469 > -20.6775 > 7.44478e-05 > 1 > ZINC03808469-324 $$$$ ZINC03808474 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.8495 8.0365 4.5647 C 0 0 0 0 0 0 1.0514 6.9049 3.9038 C 0 0 0 0 0 0 1.6784 6.4353 2.5806 C 0 0 0 0 0 0 0.8642 5.3742 1.9008 C 0 0 0 0 0 0 -0.2326 4.3263 0.2236 C 0 0 0 0 0 0 -0.7824 3.9256 -0.9981 C 0 0 0 0 0 0 -1.4368 2.6706 -1.0162 C 0 0 0 0 0 0 -1.4875 1.8914 0.1561 C 0 0 0 0 0 0 -0.9310 2.3159 1.3015 N 0 0 0 0 0 0 -0.2907 3.5176 1.3718 C 0 0 0 0 0 0 0.4732 4.1383 2.3613 N 0 0 0 0 0 0 1.0293 3.2874 3.4438 C 0 0 0 0 0 0 2.3744 2.8522 2.8796 C 0 0 0 0 0 0 2.3712 1.9585 1.7888 C 0 0 0 0 0 0 3.1970 2.2364 0.6858 C 0 0 0 0 0 0 4.0493 3.3652 0.7093 C 0 0 0 0 0 0 4.2998 3.9912 1.9543 C 0 0 0 0 0 0 3.4818 3.7009 3.0627 C 0 0 0 0 0 0 4.4611 4.0240 -0.6236 C 0 0 2 0 0 0 4.8953 2.9782 -1.7075 C 0 0 0 0 0 0 6.1317 3.5603 -2.3376 C 0 0 0 0 0 0 6.5521 4.6521 -1.7068 C 0 0 0 0 0 0 5.6833 5.0012 -0.5284 C 0 0 0 0 0 0 3.1678 4.8005 -1.0591 C 0 0 0 0 0 0 2.9020 5.9177 -0.5445 O 0 0 0 0 0 0 -2.1433 0.5275 0.1782 C 0 0 0 0 0 0 -0.6602 4.7696 -2.2531 C 0 0 0 0 0 0 2.8671 7.7191 4.7959 H 0 0 0 0 0 0 1.9125 8.9095 3.9139 H 0 0 0 0 0 0 1.3810 8.3520 5.4974 H 0 0 0 0 0 0 0.9744 6.0728 4.6012 H 0 0 0 0 0 0 0.0319 7.2456 3.7191 H 0 0 0 0 0 0 1.7586 7.2858 1.9018 H 0 0 0 0 0 0 2.7003 6.1025 2.7242 H 0 0 0 0 0 0 -1.8544 2.3001 -1.9414 H 0 0 0 0 0 0 1.1371 3.8673 4.3587 H 0 0 0 0 0 0 0.3752 2.4364 3.6400 H 0 0 0 0 0 0 1.5594 1.2608 1.6520 H 0 0 0 0 0 0 3.0069 1.7232 -0.2456 H 0 0 0 0 0 0 4.9620 4.8392 2.0287 H 0 0 0 0 0 0 3.5338 4.3535 3.9212 H 0 0 0 0 0 0 5.1714 2.0249 -1.2582 H 0 0 0 0 0 0 4.1387 2.7782 -2.4663 H 0 0 0 0 0 0 6.6077 3.1098 -3.1958 H 0 0 0 0 0 0 7.4260 5.2296 -1.9695 H 0 0 0 0 0 0 5.4049 6.0555 -0.5491 H 0 0 0 0 0 0 6.2934 4.8293 0.3557 H 0 0 0 0 0 0 -1.4446 -0.2290 -0.1798 H 0 0 0 0 0 0 -2.4498 0.2563 1.1893 H 0 0 0 0 0 0 -3.0281 0.5109 -0.4582 H 0 0 0 0 0 0 -0.0679 5.6678 -2.0740 H 0 0 0 0 0 0 -0.1496 4.2046 -3.0340 H 0 0 0 0 0 0 -1.6404 5.0718 -2.6199 H 0 0 0 0 0 0 2.3202 4.2225 -1.7758 O 0 5 0 0 0 0 0.5322 5.4289 0.5832 N 0 3 0 0 0 0 1.1983 5.8894 -0.0651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 11 1 0 0 0 4 55 2 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 5 55 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 55 56 1 0 0 0 M CHG 2 54 -1 55 1 M END > ZINC03808474 > -10.9204 > 8.13795e-05 > 1 > 19_ANS_16_20_23_24 > 19_ANS_16_20_23_24 > ZINC03808474-325 $$$$ ZINC03808475 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -5.7592 -2.2213 -0.6167 C 0 0 0 0 0 0 -5.3874 -1.3727 -1.8148 C 0 0 0 0 0 0 -6.2889 -1.1733 -2.8832 C 0 0 0 0 0 0 -5.8976 -0.3723 -3.9803 C 0 0 0 0 0 0 -4.6966 0.2369 -4.0925 N 0 0 0 0 0 0 -3.8452 0.0104 -3.0466 C 0 0 0 0 0 0 -4.1171 -0.7618 -1.8850 C 0 0 0 0 0 0 -3.0498 -0.7530 -1.0113 N 0 0 0 0 0 0 -2.1515 -0.0144 -1.6709 C 0 0 0 0 0 0 -2.5540 0.4896 -2.8677 N 0 0 0 0 0 0 -1.8396 1.3770 -3.7776 C 0 0 0 0 0 0 -0.4804 0.8416 -4.1893 C 0 0 0 0 0 0 0.6713 1.6361 -4.0303 C 0 0 0 0 0 0 1.9380 1.1249 -4.3700 C 0 0 0 0 0 0 2.0918 -0.1968 -4.8577 C 0 0 0 0 0 0 0.9145 -0.9624 -5.0612 C 0 0 0 0 0 0 -0.3551 -0.4535 -4.7278 C 0 0 0 0 0 0 3.4974 -0.7419 -5.2391 C 0 0 2 0 0 0 4.6627 -0.0605 -4.4423 C 0 0 0 0 0 0 5.2691 0.9144 -5.4183 C 0 0 0 0 0 0 4.8021 0.7398 -6.6525 C 0 0 0 0 0 0 3.7914 -0.3765 -6.7289 C 0 0 0 0 0 0 3.5423 -2.2826 -4.9846 C 0 0 0 0 0 0 3.2909 -3.0491 -5.9436 O 0 0 0 0 0 0 -0.7943 0.2727 -1.1009 C 0 0 0 0 0 0 0.3578 -0.6766 -1.3444 C 0 0 0 0 0 0 -0.2186 -0.5385 0.0413 C 0 0 0 0 0 0 -6.8445 -0.1572 -5.1406 C 0 0 0 0 0 0 -5.0007 -2.9883 -0.4555 H 0 0 0 0 0 0 -5.8070 -1.6011 0.2784 H 0 0 0 0 0 0 -6.7221 -2.7125 -0.7533 H 0 0 0 0 0 0 -7.2665 -1.6333 -2.8669 H 0 0 0 0 0 0 -2.4358 1.5292 -4.6782 H 0 0 0 0 0 0 -1.7403 2.3503 -3.2971 H 0 0 0 0 0 0 0.5950 2.6395 -3.6406 H 0 0 0 0 0 0 2.7967 1.7664 -4.2522 H 0 0 0 0 0 0 0.9764 -1.9614 -5.4711 H 0 0 0 0 0 0 -1.2277 -1.0730 -4.8725 H 0 0 0 0 0 0 4.3450 0.3952 -3.5063 H 0 0 0 0 0 0 5.4480 -0.7733 -4.1844 H 0 0 0 0 0 0 6.0237 1.6282 -5.1261 H 0 0 0 0 0 0 5.1125 1.2926 -7.5257 H 0 0 0 0 0 0 4.2424 -1.2007 -7.2828 H 0 0 0 0 0 0 2.8923 -0.0710 -7.2634 H 0 0 0 0 0 0 -0.5849 1.3399 -1.1161 H 0 0 0 0 0 0 0.1451 -1.5917 -1.8946 H 0 0 0 0 0 0 1.3339 -0.2386 -1.5436 H 0 0 0 0 0 0 -0.8023 -1.3748 0.4210 H 0 0 0 0 0 0 0.3789 -0.0119 0.7815 H 0 0 0 0 0 0 -6.7285 -0.9594 -5.8693 H 0 0 0 0 0 0 -7.8798 -0.1443 -4.8004 H 0 0 0 0 0 0 -6.6416 0.7906 -5.6407 H 0 0 0 0 0 0 3.8167 -2.6743 -3.8266 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03808475 > 36.6624 > 5.72459e-05 > 1 > 18_ANS_15_19_22_23 > 18_ANS_15_19_22_23 > ZINC03808475-326 $$$$ ZINC03809022 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -3.2251 3.8300 5.0606 C 0 0 0 0 0 0 -2.6465 3.1454 3.8345 C 0 0 0 0 0 0 -1.2581 2.9402 3.7474 C 0 0 0 0 0 0 -0.6936 2.3076 2.6214 C 0 0 0 0 0 0 -1.5286 1.8751 1.5600 C 0 0 0 0 0 0 -2.9335 2.0791 1.6431 C 0 0 0 0 0 0 -3.4820 2.7144 2.7838 C 0 0 0 0 0 0 -4.8272 2.9209 2.8844 O 0 0 0 0 0 0 -3.8536 1.6212 0.5170 C 0 0 0 0 0 0 -0.8924 1.1966 0.3496 C 0 0 0 0 0 0 1.0642 2.0569 2.5294 S 0 0 0 0 0 0 1.7855 2.4373 4.1522 C 0 0 0 0 0 0 3.2920 2.1582 4.1885 C 0 0 0 0 0 0 3.8724 2.4519 5.5577 C 0 0 0 0 0 0 4.1384 3.7811 5.9417 C 0 0 0 0 0 0 4.6294 4.0654 7.2302 C 0 0 0 0 0 0 4.8724 3.0234 8.1592 C 0 0 0 0 0 0 4.6070 1.6980 7.7585 C 0 0 0 0 0 0 4.1125 1.4076 6.4722 C 0 0 0 0 0 0 5.3363 3.1771 9.4532 O 0 0 0 0 0 0 5.8426 4.4205 9.9737 C 0 0 0 0 0 0 6.2503 4.0560 11.4133 C 0 0 0 0 0 0 7.1042 4.8821 9.2053 C 0 0 0 0 0 0 4.7629 5.5358 10.0737 C 0 0 0 0 0 0 3.7254 5.2863 10.7276 O 0 0 0 0 0 0 -3.7418 4.7472 4.7770 H 0 0 0 0 0 0 -3.9286 3.1705 5.5694 H 0 0 0 0 0 0 -2.4441 4.0960 5.7740 H 0 0 0 0 0 0 -0.6340 3.2798 4.5579 H 0 0 0 0 0 0 -5.0560 3.3562 3.6895 H 0 0 0 0 0 0 -3.7651 0.5448 0.3724 H 0 0 0 0 0 0 -4.9044 1.8325 0.7097 H 0 0 0 0 0 0 -3.5906 2.1254 -0.4125 H 0 0 0 0 0 0 -0.3630 0.2970 0.6646 H 0 0 0 0 0 0 -0.1697 1.8682 -0.1146 H 0 0 0 0 0 0 -1.5984 0.9016 -0.4225 H 0 0 0 0 0 0 1.6040 3.4866 4.3873 H 0 0 0 0 0 0 1.2811 1.8398 4.9126 H 0 0 0 0 0 0 3.4879 1.1188 3.9238 H 0 0 0 0 0 0 3.8057 2.7699 3.4460 H 0 0 0 0 0 0 3.9481 4.5991 5.2628 H 0 0 0 0 0 0 4.7880 5.1010 7.4877 H 0 0 0 0 0 0 4.7777 0.8975 8.4621 H 0 0 0 0 0 0 3.9056 0.3831 6.2021 H 0 0 0 0 0 0 7.0206 3.2870 11.4252 H 0 0 0 0 0 0 6.6285 4.9291 11.9452 H 0 0 0 0 0 0 5.3944 3.6778 11.9738 H 0 0 0 0 0 0 6.8842 5.1809 8.1832 H 0 0 0 0 0 0 7.5505 5.7488 9.6928 H 0 0 0 0 0 0 7.8518 4.0920 9.1681 H 0 0 0 0 0 0 4.9980 6.6289 9.5083 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC03809022 > -1.37244 > 9.41849e-05 > 1 > ZINC03809022-327 $$$$ ZINC03809311 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -11.3817 2.2248 -2.5935 C 0 0 0 0 0 0 -10.0718 1.7800 -3.2100 C 0 0 0 0 0 0 -10.0224 0.7320 -4.1552 C 0 0 0 0 0 0 -8.7764 0.3504 -4.7030 C 0 0 0 0 0 0 -7.5949 0.9278 -4.3916 N 0 0 0 0 0 0 -7.6806 1.9339 -3.4692 C 0 0 0 0 0 0 -8.8646 2.4140 -2.8462 C 0 0 0 0 0 0 -8.5943 3.4514 -1.9780 N 0 0 0 0 0 0 -7.2677 3.5707 -2.0880 C 0 0 0 0 0 0 -6.6561 2.7082 -2.9417 N 0 0 0 0 0 0 -5.2422 2.6064 -3.2804 C 0 0 0 0 0 0 -4.3581 2.4296 -2.0584 C 0 0 0 0 0 0 -4.6323 1.4148 -1.1176 C 0 0 0 0 0 0 -3.8445 1.2943 0.0437 C 0 0 0 0 0 0 -2.7702 2.1810 0.2746 C 0 0 0 0 0 0 -2.4852 3.1792 -0.6832 C 0 0 0 0 0 0 -3.2730 3.3034 -1.8422 C 0 0 0 0 0 0 -1.9151 2.0427 1.5404 C 0 0 1 0 0 0 -2.3463 1.2414 2.1406 H 0 0 0 0 0 0 -0.4277 1.6671 1.2481 C 0 0 0 0 0 0 -0.2850 0.5471 0.1961 C 0 0 0 0 0 0 0.3426 1.2778 2.5254 C 0 0 0 0 0 0 -2.0647 3.3353 2.3799 C 0 0 0 0 0 0 -1.2806 4.2854 2.1487 O 0 0 0 0 0 0 -6.5029 4.5832 -1.2927 C 0 0 0 0 0 0 -7.0212 5.9946 -1.1269 C 0 0 0 0 0 0 -5.8009 5.7382 -1.9722 C 0 0 0 0 0 0 -8.7034 -0.7703 -5.7170 C 0 0 0 0 0 0 -11.6291 3.2314 -2.9311 H 0 0 0 0 0 0 -12.2001 1.5563 -2.8588 H 0 0 0 0 0 0 -11.2931 2.2463 -1.5066 H 0 0 0 0 0 0 -10.9274 0.2242 -4.4561 H 0 0 0 0 0 0 -4.9573 3.4992 -3.8371 H 0 0 0 0 0 0 -5.0881 1.7560 -3.9455 H 0 0 0 0 0 0 -5.4617 0.7406 -1.2710 H 0 0 0 0 0 0 -4.0738 0.5289 0.7701 H 0 0 0 0 0 0 -1.6689 3.8662 -0.5042 H 0 0 0 0 0 0 -3.0488 4.0899 -2.5465 H 0 0 0 0 0 0 0.0598 2.5496 0.8307 H 0 0 0 0 0 0 -0.8074 -0.3557 0.5125 H 0 0 0 0 0 0 0.7616 0.2917 0.0328 H 0 0 0 0 0 0 -0.6944 0.8475 -0.7684 H 0 0 0 0 0 0 1.3851 1.0495 2.3063 H 0 0 0 0 0 0 0.3371 2.0948 3.2486 H 0 0 0 0 0 0 -0.1029 0.4078 3.0074 H 0 0 0 0 0 0 -6.0185 4.1181 -0.4348 H 0 0 0 0 0 0 -7.9485 6.2491 -1.6359 H 0 0 0 0 0 0 -6.8763 6.4623 -0.1553 H 0 0 0 0 0 0 -4.8328 6.0299 -1.5693 H 0 0 0 0 0 0 -5.9066 5.8260 -3.0510 H 0 0 0 0 0 0 -8.8778 -0.3797 -6.7194 H 0 0 0 0 0 0 -7.7233 -1.2487 -5.7013 H 0 0 0 0 0 0 -9.4527 -1.5330 -5.5059 H 0 0 0 0 0 0 -2.9561 3.3418 3.2583 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03809311 > 18_R_23_15_20_19 > 18.3231 > 8.15478e-05 > 1 > 18_R_23_15_20_19 > 18_R_23_15_20_19 > ZINC03809311-328 $$$$ ZINC03810112 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 0.9856 7.8867 -1.1728 C 0 0 0 0 0 0 0.7449 6.8430 -2.2436 C 0 0 0 0 0 0 1.4476 6.8707 -3.4682 C 0 0 0 0 0 0 1.1886 5.8765 -4.4392 C 0 0 0 0 0 0 0.3028 4.8680 -4.2834 N 0 0 0 0 0 0 -0.3639 4.8770 -3.0897 C 0 0 0 0 0 0 -0.1968 5.8132 -2.0327 C 0 0 0 0 0 0 -1.0147 5.5184 -0.9606 N 0 0 0 0 0 0 -1.6537 4.4265 -1.3900 C 0 0 0 0 0 0 -1.3335 3.9922 -2.6362 N 0 0 0 0 0 0 -1.8531 2.8371 -3.3558 C 0 0 0 0 0 0 -3.3399 2.8501 -3.5027 C 0 0 0 0 0 0 -4.1347 3.8653 -3.9655 C 0 0 0 0 0 0 -5.5234 3.5504 -3.9236 C 0 0 0 0 0 0 -5.7935 2.2933 -3.4331 C 0 0 0 0 0 0 -4.2990 1.4688 -3.0449 S 0 0 0 0 0 0 -7.1379 1.6091 -3.2228 C 0 0 1 0 0 0 -7.2849 1.1170 -1.7440 C 0 0 0 0 0 0 -7.1552 -0.3821 -1.8218 C 0 0 0 0 0 0 -7.1258 -0.8207 -3.0775 C 0 0 0 0 0 0 -7.2295 0.3017 -4.0774 C 0 0 0 0 0 0 -8.2991 2.5869 -3.5851 C 0 0 0 0 0 0 -8.7049 2.6068 -4.7699 O 0 0 0 0 0 0 -2.6852 3.7386 -0.5509 C 0 0 0 0 0 0 -2.4433 2.3481 -0.0064 C 0 0 0 0 0 0 -2.4687 3.5270 0.9313 C 0 0 0 0 0 0 1.9302 5.8899 -5.7580 C 0 0 0 0 0 0 1.4339 7.4220 -0.2945 H 0 0 0 0 0 0 1.6455 8.6795 -1.5235 H 0 0 0 0 0 0 0.0384 8.3350 -0.8709 H 0 0 0 0 0 0 2.1744 7.6458 -3.6645 H 0 0 0 0 0 0 -1.3952 2.7970 -4.3447 H 0 0 0 0 0 0 -1.5303 1.9373 -2.8323 H 0 0 0 0 0 0 -3.7763 4.8216 -4.3156 H 0 0 0 0 0 0 -6.2792 4.2546 -4.2454 H 0 0 0 0 0 0 -6.5377 1.5564 -1.0841 H 0 0 0 0 0 0 -8.2649 1.3401 -1.3194 H 0 0 0 0 0 0 -7.1215 -1.0018 -0.9392 H 0 0 0 0 0 0 -7.0639 -1.8545 -3.3804 H 0 0 0 0 0 0 -8.1856 0.1981 -4.5926 H 0 0 0 0 0 0 -6.4450 0.2456 -4.8313 H 0 0 0 0 0 0 -3.6898 3.9927 -0.8861 H 0 0 0 0 0 0 -3.2936 1.6692 0.0042 H 0 0 0 0 0 0 -1.4795 1.8889 -0.2150 H 0 0 0 0 0 0 -3.3350 3.6425 1.5788 H 0 0 0 0 0 0 -1.5225 3.8634 1.3503 H 0 0 0 0 0 0 2.8727 5.3512 -5.6631 H 0 0 0 0 0 0 1.3406 5.4133 -6.5424 H 0 0 0 0 0 0 2.1436 6.9113 -6.0725 H 0 0 0 0 0 0 -8.7250 3.3500 -2.6876 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M CHG 1 50 -1 M END > ZINC03810112 > 19.6747 > 0.000121069 > 1 > 17_ANR_15_18_21_22 > 17_ANR_15_18_21_22 > ZINC03810112-329 $$$$ ZINC03810706 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.5836 1.2069 -1.5801 C 0 0 0 0 0 0 -0.5326 -0.2870 -1.2554 C 0 0 0 0 0 0 0.4682 -0.8864 -2.0652 O 0 0 0 0 0 0 0.6321 -2.2526 -1.9897 C 0 0 0 0 0 0 -0.0459 -3.0877 -1.0556 C 0 0 0 0 0 0 0.1698 -4.4829 -1.0371 C 0 0 0 0 0 0 1.0699 -5.0282 -1.9698 C 0 0 0 0 0 0 1.7358 -4.2258 -2.8850 C 0 0 0 0 0 0 1.5343 -2.8331 -2.9095 C 0 0 0 0 0 0 2.6256 -5.0546 -3.7864 C 0 0 0 0 0 0 4.1100 -4.6192 -3.6654 C 0 0 0 0 0 0 5.0423 -5.3140 -4.6770 C 0 0 0 0 0 0 4.5297 -5.1517 -6.1156 C 0 0 0 0 0 0 3.0931 -5.6774 -6.2505 C 0 0 0 0 0 0 2.1465 -4.9759 -5.2588 C 0 0 0 0 0 0 2.3529 -6.4491 -3.1552 C 0 0 0 0 0 0 2.9404 -7.4752 -3.5075 O 0 0 0 0 0 0 1.4439 -6.3687 -2.1639 N 0 0 0 0 0 0 0.9085 -7.5013 -1.4034 C 0 0 0 0 0 0 -0.6105 -7.6349 -1.4455 C 0 0 0 0 0 0 -1.3127 -7.7689 -0.2284 C 0 0 0 0 0 0 -2.7160 -7.8626 -0.2213 C 0 0 0 0 0 0 -3.4379 -7.8323 -1.4310 C 0 0 0 0 0 0 -2.7333 -7.7196 -2.6480 C 0 0 0 0 0 0 -1.3188 -7.6241 -2.6734 C 0 0 0 0 0 0 -0.5882 -7.5236 -3.8403 O 0 0 0 0 0 0 -1.2962 -7.4729 -5.0695 C 0 0 0 0 0 0 -4.9396 -7.9194 -1.4254 C 0 0 0 0 0 0 -5.5473 -7.8937 -2.5193 O 0 0 0 0 0 0 0.3767 1.6820 -1.3798 H 0 0 0 0 0 0 -0.8256 1.3672 -2.6308 H 0 0 0 0 0 0 -1.3414 1.7104 -0.9800 H 0 0 0 0 0 0 -0.2995 -0.4247 -0.1985 H 0 0 0 0 0 0 -1.5061 -0.7389 -1.4537 H 0 0 0 0 0 0 -0.7477 -2.6845 -0.3424 H 0 0 0 0 0 0 -0.3615 -5.1073 -0.3339 H 0 0 0 0 0 0 2.0500 -2.2139 -3.6279 H 0 0 0 0 0 0 4.1799 -3.5420 -3.8173 H 0 0 0 0 0 0 4.4705 -4.8015 -2.6520 H 0 0 0 0 0 0 5.1285 -6.3747 -4.4379 H 0 0 0 0 0 0 6.0489 -4.9035 -4.5932 H 0 0 0 0 0 0 5.1852 -5.6849 -6.8051 H 0 0 0 0 0 0 4.5658 -4.1004 -6.4042 H 0 0 0 0 0 0 3.0781 -6.7550 -6.0798 H 0 0 0 0 0 0 2.7358 -5.5279 -7.2697 H 0 0 0 0 0 0 1.1455 -5.4022 -5.3465 H 0 0 0 0 0 0 2.0500 -3.9299 -5.5504 H 0 0 0 0 0 0 1.3250 -8.4396 -1.7727 H 0 0 0 0 0 0 1.2482 -7.4040 -0.3727 H 0 0 0 0 0 0 -0.7845 -7.7890 0.7124 H 0 0 0 0 0 0 -3.2575 -7.9554 0.7097 H 0 0 0 0 0 0 -3.3224 -7.7093 -3.5523 H 0 0 0 0 0 0 -0.5846 -7.3792 -5.8894 H 0 0 0 0 0 0 -1.8728 -8.3839 -5.2353 H 0 0 0 0 0 0 -1.9623 -6.6099 -5.1097 H 0 0 0 0 0 0 -5.5309 -8.0101 -0.3260 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 18 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03810706 > 35.829 > 6.11807e-05 > 1 > ZINC03810706-330 $$$$ ZINC03817460 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.2391 -1.4134 -2.0684 C 0 0 0 0 0 0 -1.0878 -2.4315 -0.9552 C 0 0 0 0 0 0 -1.0577 -3.8121 -1.2715 C 0 0 0 0 0 0 -0.9025 -4.7881 -0.2618 C 0 0 0 0 0 0 -0.8236 -4.3515 1.0795 C 0 0 0 0 0 0 -0.8653 -2.9970 1.3919 C 0 0 0 0 0 0 -0.9761 -2.0118 0.3938 C 0 0 0 0 0 0 -0.9861 -0.6846 0.7434 O 0 0 0 0 0 0 0.1460 0.0595 0.5113 C 0 0 0 0 0 0 1.4449 -0.4756 0.6538 C 0 0 0 0 0 0 2.5719 0.3266 0.4010 C 0 0 0 0 0 0 2.4153 1.6716 0.0108 C 0 0 0 0 0 0 1.1177 2.2243 -0.1265 C 0 0 0 0 0 0 -0.0052 1.4057 0.1294 C 0 0 0 0 0 0 0.9032 3.6770 -0.5502 C 0 0 0 0 0 0 0.1612 3.7661 -1.8934 C 0 0 0 0 0 0 0.1863 4.4834 0.5446 C 0 0 0 0 0 0 3.5317 2.4190 -0.2299 O 0 0 0 0 0 0 -0.7906 -2.7674 2.8766 C 0 0 0 0 0 0 -0.9700 -4.1813 3.4748 C 0 0 0 0 0 0 -0.7283 -5.1903 2.3286 C 0 0 0 0 0 0 -0.9157 -6.1509 -0.6385 N 0 0 0 0 0 0 0.0296 -7.0815 -0.4216 C 0 0 0 0 0 0 0.9759 -6.9128 0.3545 O 0 0 0 0 0 0 -0.1503 -8.4576 -1.0971 C 0 0 0 0 0 0 -0.6619 -8.3051 -2.5409 C 0 0 0 0 0 0 -1.7245 -7.6618 -2.7231 O 0 0 0 0 0 0 -0.2770 -0.9477 -2.2821 H 0 0 0 0 0 0 -1.6058 -1.8800 -2.9829 H 0 0 0 0 0 0 -1.9441 -0.6336 -1.7804 H 0 0 0 0 0 0 -1.1435 -4.1337 -2.3003 H 0 0 0 0 0 0 1.5820 -1.5064 0.9475 H 0 0 0 0 0 0 3.5539 -0.1087 0.5086 H 0 0 0 0 0 0 -1.0021 1.8060 0.0267 H 0 0 0 0 0 0 1.8747 4.1480 -0.6986 H 0 0 0 0 0 0 -0.8401 3.3394 -1.8339 H 0 0 0 0 0 0 0.0612 4.8015 -2.2191 H 0 0 0 0 0 0 0.7049 3.2281 -2.6707 H 0 0 0 0 0 0 0.7472 4.4481 1.4791 H 0 0 0 0 0 0 0.0881 5.5308 0.2593 H 0 0 0 0 0 0 -0.8141 4.0990 0.7430 H 0 0 0 0 0 0 4.3292 1.9181 -0.1628 H 0 0 0 0 0 0 0.1871 -2.3523 3.1216 H 0 0 0 0 0 0 -1.5606 -2.0719 3.2114 H 0 0 0 0 0 0 -0.3434 -4.3648 4.3475 H 0 0 0 0 0 0 -2.0073 -4.2832 3.7955 H 0 0 0 0 0 0 0.2726 -5.6149 2.4006 H 0 0 0 0 0 0 -1.4525 -6.0053 2.3208 H 0 0 0 0 0 0 -1.5164 -6.4345 -1.4218 H 0 0 0 0 0 0 0.8003 -8.9901 -1.1035 H 0 0 0 0 0 0 -0.8614 -9.0543 -0.5288 H 0 0 0 0 0 0 -0.0120 -8.8778 -3.4410 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 21 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC03817460 > 10.8055 > 6.46031e-05 > 1 > ZINC03817460-331 $$$$ ZINC03817738 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 9.9478 1.5143 0.5372 C 0 0 0 0 0 0 9.8060 0.5626 -0.6715 C 0 0 0 0 0 0 11.0358 -0.3796 -0.6901 C 0 0 0 0 0 0 10.7780 -1.7891 -1.2633 C 0 0 0 0 0 0 9.6949 -2.3800 -0.5614 O 0 0 0 0 0 0 8.5216 -1.6589 -0.4807 C 0 0 0 0 0 0 8.5066 -0.2397 -0.5441 C 0 0 0 0 0 0 7.2697 0.4410 -0.4686 C 0 0 0 0 0 0 6.0520 -0.2571 -0.3187 C 0 0 0 0 0 0 6.0833 -1.6675 -0.2393 C 0 0 0 0 0 0 7.3050 -2.3633 -0.3165 C 0 0 0 0 0 0 7.2862 -3.8176 -0.2372 C 0 0 0 0 0 0 7.2499 -5.0367 -0.1715 C 0 0 0 0 0 0 4.7746 0.5112 -0.2442 C 0 0 0 0 0 0 4.7304 1.7421 -0.3049 O 0 0 0 0 0 0 3.6907 -0.2876 -0.1005 O 0 0 0 0 0 0 2.4288 0.2520 -0.0449 C 0 0 0 0 0 0 1.8179 0.7957 -1.1955 C 0 0 0 0 0 0 0.5055 1.2996 -1.1254 C 0 0 0 0 0 0 -0.2181 1.2501 0.0867 C 0 0 0 0 0 0 0.3917 0.7013 1.2350 C 0 0 0 0 0 0 1.7050 0.1986 1.1636 C 0 0 0 0 0 0 -0.2611 0.6653 2.4221 F 0 0 0 0 0 0 -1.6435 1.7874 0.1472 C 0 0 0 0 0 0 -2.5578 0.8944 -0.6911 C 0 0 0 0 0 0 -2.6520 1.1682 -1.9085 O 0 0 0 0 0 0 11.9856 -2.6949 -0.9730 C 0 0 0 0 0 0 10.4833 -1.8194 -2.7769 C 0 0 0 0 0 0 9.7818 1.4324 -1.9498 C 0 0 0 0 0 0 10.8903 2.0614 0.5039 H 0 0 0 0 0 0 9.1488 2.2549 0.5749 H 0 0 0 0 0 0 9.9192 0.9643 1.4789 H 0 0 0 0 0 0 11.3547 -0.5326 0.3421 H 0 0 0 0 0 0 11.8862 0.0944 -1.1812 H 0 0 0 0 0 0 7.2496 1.5202 -0.5200 H 0 0 0 0 0 0 5.1697 -2.2330 -0.1214 H 0 0 0 0 0 0 7.2145 -6.1010 -0.1144 H 0 0 0 0 0 0 2.3464 0.8228 -2.1366 H 0 0 0 0 0 0 0.0288 1.7006 -2.0098 H 0 0 0 0 0 0 2.1522 -0.2283 2.0474 H 0 0 0 0 0 0 -2.0153 1.8186 1.1707 H 0 0 0 0 0 0 -1.6759 2.8038 -0.2427 H 0 0 0 0 0 0 11.8058 -3.7129 -1.3203 H 0 0 0 0 0 0 12.8864 -2.3288 -1.4658 H 0 0 0 0 0 0 12.1896 -2.7527 0.0965 H 0 0 0 0 0 0 9.5352 -1.3448 -3.0239 H 0 0 0 0 0 0 11.2685 -1.3216 -3.3456 H 0 0 0 0 0 0 10.4120 -2.8459 -3.1374 H 0 0 0 0 0 0 9.6438 0.8424 -2.8531 H 0 0 0 0 0 0 8.9741 2.1641 -1.9269 H 0 0 0 0 0 0 10.7101 1.9919 -2.0669 H 0 0 0 0 0 0 -3.1536 -0.0347 -0.1049 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 3 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03817738 > 12.7224 > 0.000105946 > 1 > ZINC03817738-332 $$$$ ZINC03817739 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.9409 6.1461 1.0365 C 0 0 0 0 0 0 0.0660 5.5850 -0.1084 C 0 0 0 0 0 0 -1.3908 6.0929 0.0348 C 0 0 0 0 0 0 -2.3450 5.1518 0.7998 C 0 0 0 0 0 0 -2.3109 3.8693 0.1925 O 0 0 0 0 0 0 -1.0748 3.2820 0.0180 C 0 0 0 0 0 0 0.1107 4.0533 -0.1163 C 0 0 0 0 0 0 1.3493 3.3913 -0.2794 C 0 0 0 0 0 0 1.4323 1.9828 -0.3250 C 0 0 0 0 0 0 0.2431 1.2288 -0.2081 C 0 0 0 0 0 0 -0.9994 1.8698 -0.0409 C 0 0 0 0 0 0 -2.1970 1.0499 0.0826 C 0 0 0 0 0 0 -3.1893 0.3454 0.1865 C 0 0 0 0 0 0 2.7660 1.3352 -0.4989 C 0 0 0 0 0 0 3.8116 1.9808 -0.6056 O 0 0 0 0 0 0 2.6902 -0.0167 -0.5269 O 0 0 0 0 0 0 3.8214 -0.7858 -0.6549 C 0 0 0 0 0 0 3.9587 -1.6171 -1.7854 C 0 0 0 0 0 0 5.0860 -2.4495 -1.9223 C 0 0 0 0 0 0 6.0816 -2.4681 -0.9237 C 0 0 0 0 0 0 5.9389 -1.6488 0.2154 C 0 0 0 0 0 0 4.8119 -0.8156 0.3529 C 0 0 0 0 0 0 7.3068 -3.3609 -1.0795 C 0 0 0 0 0 0 6.9743 -4.7879 -0.6401 C 0 0 0 0 0 0 6.4840 -5.5496 -1.5032 O 0 0 0 0 0 0 -3.7943 5.6361 0.6323 C 0 0 0 0 0 0 -2.0355 5.0131 2.3044 C 0 0 0 0 0 0 0.6354 6.1266 -1.4386 C 0 0 0 0 0 0 1.9894 5.8734 0.9161 H 0 0 0 0 0 0 0.9006 7.2350 1.0698 H 0 0 0 0 0 0 0.6330 5.7811 2.0137 H 0 0 0 0 0 0 -1.8103 6.1902 -0.9678 H 0 0 0 0 0 0 -1.4162 7.1006 0.4506 H 0 0 0 0 0 0 2.2560 3.9706 -0.3786 H 0 0 0 0 0 0 0.2705 0.1486 -0.2423 H 0 0 0 0 0 0 -4.0531 -0.2736 0.2763 H 0 0 0 0 0 0 3.1952 -1.6279 -2.5480 H 0 0 0 0 0 0 5.1835 -3.1005 -2.7799 H 0 0 0 0 0 0 6.6893 -1.6788 0.9920 H 0 0 0 0 0 0 4.7097 -0.2052 1.2370 H 0 0 0 0 0 0 7.6344 -3.3742 -2.1184 H 0 0 0 0 0 0 8.1370 -2.9848 -0.4826 H 0 0 0 0 0 0 -4.4946 4.9563 1.1186 H 0 0 0 0 0 0 -3.9364 6.6266 1.0647 H 0 0 0 0 0 0 -4.0759 5.6870 -0.4199 H 0 0 0 0 0 0 -1.0906 4.5045 2.4876 H 0 0 0 0 0 0 -1.9963 5.9858 2.7943 H 0 0 0 0 0 0 -2.8015 4.4200 2.8045 H 0 0 0 0 0 0 0.0914 5.7243 -2.2943 H 0 0 0 0 0 0 0.5675 7.2137 -1.4867 H 0 0 0 0 0 0 1.6848 5.8648 -1.5748 H 0 0 0 0 0 0 7.2515 -5.1001 0.5390 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 3 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03817739 > 23.6256 > 0.000136992 > 1 > ZINC03817739-333 $$$$ ZINC03819496 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.1829 0.9896 -2.5231 C 0 0 0 0 0 0 -0.6284 1.5137 -1.3287 C 0 0 0 0 0 0 -2.1351 1.4811 -1.6370 C 0 0 0 0 0 0 -0.2735 0.7420 -0.0408 C 0 0 0 0 0 0 -0.9212 1.3194 1.2063 C 0 0 0 0 0 0 -0.4113 2.4996 1.7847 C 0 0 0 0 0 0 -1.0119 3.0384 2.9393 C 0 0 0 0 0 0 -2.1275 2.4045 3.5296 C 0 0 0 0 0 0 -2.6341 1.2209 2.9464 C 0 0 0 0 0 0 -2.0339 0.6810 1.7918 C 0 0 0 0 0 0 -2.7409 2.9780 4.7278 C 0 0 0 0 0 0 -2.3702 4.0734 5.3936 N 0 0 0 0 0 0 -3.3020 4.0964 6.3834 C 0 0 0 0 0 0 -4.1915 3.1133 6.3917 N 0 0 0 0 0 0 -3.8201 2.3541 5.2724 O 0 0 0 0 0 0 -3.3085 5.1603 7.4160 C 0 0 0 0 0 0 -2.3288 6.1813 7.4152 C 0 0 0 0 0 0 -2.3277 7.1955 8.3927 C 0 0 0 0 0 0 -3.3140 7.2076 9.3993 C 0 0 0 0 0 0 -4.3025 6.2027 9.4128 C 0 0 0 0 0 0 -4.2947 5.1925 8.4308 C 0 0 0 0 0 0 -3.2994 8.2859 10.4666 C 0 0 0 0 0 0 -1.1207 8.3698 11.7312 C 0 0 0 0 0 0 -1.6477 9.3388 12.7941 C 0 0 0 0 0 0 -2.8045 8.3435 12.9472 C 0 0 0 0 0 0 -2.0502 10.6632 12.1480 C 0 0 0 0 0 0 -3.2711 10.8324 11.9549 O 0 0 0 0 0 0 -0.0487 -0.0550 -2.7341 H 0 0 0 0 0 0 -0.0276 1.5647 -3.4254 H 0 0 0 0 0 0 1.2547 1.0609 -2.3348 H 0 0 0 0 0 0 -0.3450 2.5572 -1.1820 H 0 0 0 0 0 0 -2.7165 1.9372 -0.8351 H 0 0 0 0 0 0 -2.3621 2.0316 -2.5505 H 0 0 0 0 0 0 -2.4929 0.4594 -1.7670 H 0 0 0 0 0 0 -0.5523 -0.3077 -0.1440 H 0 0 0 0 0 0 0.8071 0.7497 0.1095 H 0 0 0 0 0 0 0.4401 2.9972 1.3426 H 0 0 0 0 0 0 -0.6161 3.9451 3.3748 H 0 0 0 0 0 0 -3.4879 0.7204 3.3805 H 0 0 0 0 0 0 -2.4351 -0.2223 1.3545 H 0 0 0 0 0 0 -1.5681 6.1898 6.6465 H 0 0 0 0 0 0 -1.5690 7.9666 8.3544 H 0 0 0 0 0 0 -5.0809 6.2003 10.1637 H 0 0 0 0 0 0 -5.0636 4.4323 8.4513 H 0 0 0 0 0 0 -2.9274 9.2142 10.0299 H 0 0 0 0 0 0 -4.3219 8.4880 10.7891 H 0 0 0 0 0 0 -0.4160 7.6457 12.1408 H 0 0 0 0 0 0 -0.7247 8.8348 10.8253 H 0 0 0 0 0 0 -1.0110 9.4646 13.6701 H 0 0 0 0 0 0 -3.8049 8.7639 13.0643 H 0 0 0 0 0 0 -2.6082 7.6077 13.7275 H 0 0 0 0 0 0 -2.4775 7.8198 11.6152 N 0 3 0 0 0 0 -2.4716 6.8128 11.6160 H 0 0 0 0 0 0 -1.1205 11.3113 11.6416 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 52 53 1 0 0 0 M CHG 2 52 1 54 -1 M END > ZINC03819496 > -52.2755 > 5.59641e-05 > 1 > ZINC03819496-334 $$$$ ZINC03824681 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 9.6280 3.1832 3.1614 C 0 0 0 0 0 0 9.0535 3.1425 1.7408 C 0 0 0 0 0 0 7.5177 3.1149 1.7272 C 0 0 0 0 0 0 6.9393 3.0687 0.3052 C 0 0 0 0 0 0 5.4423 3.0161 0.2964 C 0 0 0 0 0 0 4.7047 4.1269 0.3332 N 0 0 0 0 0 0 3.4195 3.6289 0.2979 C 0 0 0 0 0 0 2.1820 4.3057 0.2885 C 0 0 0 0 0 0 0.9708 3.5802 0.2466 C 0 0 0 0 0 0 0.9783 2.1641 0.2049 C 0 0 0 0 0 0 2.2097 1.4757 0.2473 C 0 0 0 0 0 0 3.4126 2.2053 0.2793 C 0 0 0 0 0 0 4.7552 1.8461 0.2988 N 0 0 0 0 0 0 5.2854 0.4902 0.3030 C 0 0 0 0 0 0 5.7840 0.0681 -1.0677 C 0 0 0 0 0 0 4.9447 0.1675 -2.1983 C 0 0 0 0 0 0 5.4162 -0.2243 -3.4671 C 0 0 0 0 0 0 6.7277 -0.7229 -3.6246 C 0 0 0 0 0 0 7.5605 -0.8254 -2.4893 C 0 0 0 0 0 0 7.0935 -0.4352 -1.2184 C 0 0 0 0 0 0 7.2304 -1.1396 -4.9812 C 0 0 0 0 0 0 8.4013 -1.5713 -5.0805 O 0 0 0 0 0 0 -0.3064 1.3807 0.1745 C 0 0 0 0 0 0 -0.5071 0.5592 1.0691 O 0 0 0 0 0 0 -1.1933 1.6223 -0.8255 N 0 0 0 0 0 0 -0.8884 2.3485 -2.0740 C 0 0 0 0 0 0 -1.0750 1.4381 -3.3024 C 0 0 0 0 0 0 -2.4681 0.7969 -3.3271 C 0 0 0 0 0 0 -2.7561 0.0874 -1.9984 C 0 0 0 0 0 0 -2.5451 1.0370 -0.8063 C 0 0 0 0 0 0 10.7179 3.2026 3.1387 H 0 0 0 0 0 0 9.2910 4.0706 3.6981 H 0 0 0 0 0 0 9.3239 2.3074 3.7354 H 0 0 0 0 0 0 9.4401 2.2645 1.2207 H 0 0 0 0 0 0 9.4089 4.0099 1.1826 H 0 0 0 0 0 0 7.1270 3.9950 2.2402 H 0 0 0 0 0 0 7.1637 2.2498 2.2885 H 0 0 0 0 0 0 7.3426 2.2227 -0.2496 H 0 0 0 0 0 0 7.2501 3.9558 -0.2479 H 0 0 0 0 0 0 2.1830 5.3839 0.3114 H 0 0 0 0 0 0 0.0295 4.1121 0.2438 H 0 0 0 0 0 0 2.2222 0.3959 0.2393 H 0 0 0 0 0 0 6.0845 0.4242 1.0414 H 0 0 0 0 0 0 4.5078 -0.2022 0.6254 H 0 0 0 0 0 0 3.9388 0.5476 -2.1044 H 0 0 0 0 0 0 4.7795 -0.1471 -4.3372 H 0 0 0 0 0 0 8.5634 -1.2095 -2.6120 H 0 0 0 0 0 0 7.7515 -0.5251 -0.3676 H 0 0 0 0 0 0 -1.5510 3.2116 -2.1435 H 0 0 0 0 0 0 0.1256 2.7448 -2.1111 H 0 0 0 0 0 0 -0.3145 0.6554 -3.2895 H 0 0 0 0 0 0 -0.9089 2.0071 -4.2181 H 0 0 0 0 0 0 -2.5430 0.0918 -4.1560 H 0 0 0 0 0 0 -3.2215 1.5656 -3.5035 H 0 0 0 0 0 0 -2.0984 -0.7772 -1.8937 H 0 0 0 0 0 0 -3.7757 -0.2994 -1.9939 H 0 0 0 0 0 0 -2.7584 0.5047 0.1224 H 0 0 0 0 0 0 -3.2696 1.8507 -0.8491 H 0 0 0 0 0 0 6.4614 -1.0403 -5.9638 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 59 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC03824681 > 34.3673 > 4.41091e-05 > 1 > ZINC03824681-335 $$$$ ZINC03824681 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 9.3785 2.1155 4.0218 C 0 0 0 0 0 0 9.1082 2.5324 2.5717 C 0 0 0 0 0 0 7.6118 2.7296 2.2869 C 0 0 0 0 0 0 7.3364 3.1451 0.8341 C 0 0 0 0 0 0 5.8716 3.3133 0.5840 C 0 0 0 0 0 0 3.8396 4.2570 0.2967 C 0 0 0 0 0 0 2.7651 5.1332 0.1785 C 0 0 0 0 0 0 1.5116 4.5546 -0.1186 C 0 0 0 0 0 0 1.3508 3.1638 -0.3157 C 0 0 0 0 0 0 2.4581 2.2893 -0.1857 C 0 0 0 0 0 0 3.6912 2.8640 0.1241 C 0 0 0 0 0 0 4.9699 2.3278 0.3213 N 0 0 0 0 0 0 5.1726 0.8774 0.1607 C 0 0 0 0 0 0 4.9084 0.4514 -1.2700 C 0 0 0 0 0 0 4.2031 -0.7412 -1.5284 C 0 0 0 0 0 0 3.8546 -1.0779 -2.8504 C 0 0 0 0 0 0 4.1898 -0.2216 -3.9214 C 0 0 0 0 0 0 4.9493 0.9375 -3.6635 C 0 0 0 0 0 0 5.3180 1.2677 -2.3478 C 0 0 0 0 0 0 3.7125 -0.5177 -5.3151 C 0 0 0 0 0 0 3.9978 0.2922 -6.2242 O 0 0 0 0 0 0 -0.0474 2.6422 -0.5221 C 0 0 0 0 0 0 -0.9029 3.0587 0.2584 O 0 0 0 0 0 0 -0.3282 1.7846 -1.5358 N 0 0 0 0 0 0 0.5578 1.4615 -2.6698 C 0 0 0 0 0 0 0.6599 -0.0594 -2.8750 C 0 0 0 0 0 0 -0.7190 -0.7097 -3.0187 C 0 0 0 0 0 0 -1.6216 -0.3193 -1.8450 C 0 0 0 0 0 0 -1.6797 1.2087 -1.6781 C 0 0 0 0 0 0 10.4470 1.9798 4.1941 H 0 0 0 0 0 0 9.0246 2.8687 4.7265 H 0 0 0 0 0 0 8.8856 1.1727 4.2625 H 0 0 0 0 0 0 9.5143 1.7727 1.9015 H 0 0 0 0 0 0 9.6529 3.4530 2.3570 H 0 0 0 0 0 0 7.2085 3.4820 2.9660 H 0 0 0 0 0 0 7.0794 1.8024 2.5058 H 0 0 0 0 0 0 7.7314 2.3990 0.1427 H 0 0 0 0 0 0 7.8525 4.0775 0.6030 H 0 0 0 0 0 0 2.8594 6.2010 0.3143 H 0 0 0 0 0 0 0.6299 5.1830 -0.1885 H 0 0 0 0 0 0 2.3451 1.2227 -0.3332 H 0 0 0 0 0 0 6.1964 0.6184 0.4311 H 0 0 0 0 0 0 4.5111 0.3566 0.8551 H 0 0 0 0 0 0 3.9016 -1.3951 -0.7236 H 0 0 0 0 0 0 3.2894 -1.9763 -3.0588 H 0 0 0 0 0 0 5.2229 1.5780 -4.4908 H 0 0 0 0 0 0 5.8814 2.1716 -2.1797 H 0 0 0 0 0 0 0.1324 1.9085 -3.5699 H 0 0 0 0 0 0 1.5586 1.8835 -2.5967 H 0 0 0 0 0 0 1.1934 -0.5144 -2.0410 H 0 0 0 0 0 0 1.2465 -0.2726 -3.7699 H 0 0 0 0 0 0 -0.6164 -1.7941 -3.0823 H 0 0 0 0 0 0 -1.1729 -0.3908 -3.9583 H 0 0 0 0 0 0 -1.2482 -0.7766 -0.9277 H 0 0 0 0 0 0 -2.6246 -0.7181 -2.0017 H 0 0 0 0 0 0 -2.3325 1.4369 -0.8338 H 0 0 0 0 0 0 -2.1565 1.6574 -2.5509 H 0 0 0 0 0 0 3.0016 -1.5299 -5.4963 O 0 5 0 0 0 0 5.1862 4.4898 0.5854 N 0 3 0 0 0 0 5.6274 5.3832 0.7527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 12 1 0 0 0 5 59 2 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 6 59 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 58 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 59 60 1 0 0 0 M CHG 2 58 -1 59 1 M END > ZINC03824681 > 10.907 > 0.000126025 > 1 > ZINC03824681-336 $$$$ ZINC03824682 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 9.0180 0.9668 2.0241 C 0 0 0 0 0 0 8.1540 0.9032 0.7594 C 0 0 0 0 0 0 6.6511 0.9748 1.0688 C 0 0 0 0 0 0 5.7828 0.9059 -0.1962 C 0 0 0 0 0 0 4.3173 0.9503 0.1111 C 0 0 0 0 0 0 3.6660 2.1073 0.2394 N 0 0 0 0 0 0 2.3772 1.6930 0.5007 C 0 0 0 0 0 0 1.2040 2.4475 0.7092 C 0 0 0 0 0 0 -0.0263 1.7998 0.9609 C 0 0 0 0 0 0 -0.1040 0.3863 1.0072 C 0 0 0 0 0 0 1.0692 -0.3774 0.8261 C 0 0 0 0 0 0 2.2891 0.2733 0.5645 C 0 0 0 0 0 0 3.5836 -0.1713 0.3220 N 0 0 0 0 0 0 4.0278 -1.5574 0.2898 C 0 0 0 0 0 0 4.2002 -2.0683 -1.1296 C 0 0 0 0 0 0 3.1458 -1.9643 -2.0621 C 0 0 0 0 0 0 3.3148 -2.4384 -3.3784 C 0 0 0 0 0 0 4.5345 -3.0247 -3.7806 C 0 0 0 0 0 0 5.5836 -3.1314 -2.8418 C 0 0 0 0 0 0 5.4192 -2.6591 -1.5245 C 0 0 0 0 0 0 4.7139 -3.5291 -5.1878 C 0 0 0 0 0 0 5.8123 -4.0375 -5.5074 O 0 0 0 0 0 0 -1.4100 -0.3108 1.2777 C 0 0 0 0 0 0 -1.4426 -1.3436 1.9447 O 0 0 0 0 0 0 -2.5432 0.1690 0.6167 N 0 0 0 0 0 0 -2.4652 0.5630 -0.7843 C 0 0 0 0 0 0 -3.9203 0.0961 -0.8850 C 0 0 0 0 0 0 -3.6834 -0.7094 0.3960 C 0 0 0 0 0 0 8.7954 0.1377 2.6964 H 0 0 0 0 0 0 10.0778 0.9145 1.7730 H 0 0 0 0 0 0 8.8514 1.8962 2.5695 H 0 0 0 0 0 0 8.3732 -0.0193 0.2193 H 0 0 0 0 0 0 8.4298 1.7212 0.0923 H 0 0 0 0 0 0 6.4267 1.8994 1.6027 H 0 0 0 0 0 0 6.3776 0.1591 1.7386 H 0 0 0 0 0 0 6.0126 0.0127 -0.7754 H 0 0 0 0 0 0 6.0172 1.7467 -0.8500 H 0 0 0 0 0 0 1.2662 3.5234 0.6671 H 0 0 0 0 0 0 -0.9201 2.3877 1.1191 H 0 0 0 0 0 0 1.0185 -1.4554 0.8720 H 0 0 0 0 0 0 4.9606 -1.6440 0.8472 H 0 0 0 0 0 0 3.2996 -2.1837 0.8053 H 0 0 0 0 0 0 2.2045 -1.5181 -1.7796 H 0 0 0 0 0 0 2.5123 -2.3581 -4.0980 H 0 0 0 0 0 0 6.5157 -3.5828 -3.1515 H 0 0 0 0 0 0 6.2377 -2.7542 -0.8274 H 0 0 0 0 0 0 -2.3186 1.6319 -0.9434 H 0 0 0 0 0 0 -1.7727 -0.0452 -1.3721 H 0 0 0 0 0 0 -4.1353 -0.5121 -1.7641 H 0 0 0 0 0 0 -4.6434 0.9039 -0.7609 H 0 0 0 0 0 0 -3.4079 -1.7501 0.2070 H 0 0 0 0 0 0 -4.4651 -0.6158 1.1506 H 0 0 0 0 0 0 3.7594 -3.4229 -5.9906 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 28 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03824682 > 18.6288 > 4.97676e-05 > 1 > ZINC03824682-337 $$$$ ZINC03824682 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 9.2818 0.5967 2.9264 C 0 0 0 0 0 0 8.6593 0.9317 1.5662 C 0 0 0 0 0 0 7.1238 0.9065 1.6019 C 0 0 0 0 0 0 6.4946 1.2391 0.2406 C 0 0 0 0 0 0 5.0010 1.1961 0.3051 C 0 0 0 0 0 0 2.8338 1.8493 0.3179 C 0 0 0 0 0 0 1.6350 2.5611 0.2415 C 0 0 0 0 0 0 0.4422 1.7979 0.2265 C 0 0 0 0 0 0 0.4677 0.3913 0.3470 C 0 0 0 0 0 0 1.6862 -0.2945 0.5035 C 0 0 0 0 0 0 2.8628 0.4429 0.4178 C 0 0 0 0 0 0 4.2197 0.0817 0.3450 N 0 0 0 0 0 0 4.5889 -1.3512 0.2253 C 0 0 0 0 0 0 3.8004 -1.9898 -0.9060 C 0 0 0 0 0 0 2.9936 -3.1199 -0.6533 C 0 0 0 0 0 0 1.9520 -3.4429 -1.5454 C 0 0 0 0 0 0 1.7350 -2.6619 -2.7013 C 0 0 0 0 0 0 2.6616 -1.6522 -3.0347 C 0 0 0 0 0 0 3.7000 -1.3226 -2.1464 C 0 0 0 0 0 0 0.4861 -2.8352 -3.5179 C 0 0 0 0 0 0 0.2826 -2.0379 -4.4601 O 0 0 0 0 0 0 -0.8007 -0.4116 0.3289 C 0 0 0 0 0 0 -0.9640 -1.2975 1.1640 O 0 0 0 0 0 0 -1.6951 -0.1973 -0.7190 N 0 0 0 0 0 0 -1.2125 0.1107 -2.0641 C 0 0 0 0 0 0 -2.4349 -0.6549 -2.5701 C 0 0 0 0 0 0 -2.4865 -1.3280 -1.1994 C 0 0 0 0 0 0 8.9908 -0.3995 3.2618 H 0 0 0 0 0 0 10.3709 0.6190 2.8716 H 0 0 0 0 0 0 8.9760 1.3106 3.6919 H 0 0 0 0 0 0 9.0229 0.2195 0.8235 H 0 0 0 0 0 0 9.0083 1.9145 1.2459 H 0 0 0 0 0 0 6.7657 1.6127 2.3523 H 0 0 0 0 0 0 6.7881 -0.0800 1.9260 H 0 0 0 0 0 0 6.8369 0.5350 -0.5192 H 0 0 0 0 0 0 6.8153 2.2271 -0.0909 H 0 0 0 0 0 0 1.5970 3.6365 0.1487 H 0 0 0 0 0 0 -0.5229 2.2800 0.1195 H 0 0 0 0 0 0 1.6599 -1.3717 0.5812 H 0 0 0 0 0 0 5.6562 -1.4420 0.0233 H 0 0 0 0 0 0 4.3848 -1.8407 1.1789 H 0 0 0 0 0 0 3.0732 -3.6646 0.2760 H 0 0 0 0 0 0 1.2561 -4.2379 -1.3129 H 0 0 0 0 0 0 2.5119 -1.0805 -3.9402 H 0 0 0 0 0 0 4.3300 -0.4758 -2.3703 H 0 0 0 0 0 0 -1.2157 1.1686 -2.3252 H 0 0 0 0 0 0 -0.2717 -0.3781 -2.3266 H 0 0 0 0 0 0 -2.2195 -1.3406 -3.3927 H 0 0 0 0 0 0 -3.2972 -0.0215 -2.7811 H 0 0 0 0 0 0 -1.9548 -2.2847 -1.1862 H 0 0 0 0 0 0 -3.4831 -1.4021 -0.7637 H 0 0 0 0 0 0 -0.3579 -3.6783 -3.1473 O 0 5 0 0 0 0 4.1652 2.2741 0.3023 N 0 3 0 0 0 0 4.4959 3.2269 0.2475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 12 1 0 0 0 5 53 2 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 6 53 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 27 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 53 54 1 0 0 0 M CHG 2 52 -1 53 1 M END > ZINC03824682 > -6.5757 > 0.000137385 > 1 > ZINC03824682-338 $$$$ ZINC03824683 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 5.0136 1.3475 0.6433 C 0 0 0 0 0 0 4.3247 0.0171 0.9676 C 0 0 0 0 0 0 2.9038 0.2088 1.5190 C 0 0 0 0 0 0 2.2091 -1.1228 1.8399 C 0 0 0 0 0 0 0.8146 -0.9331 2.3531 C 0 0 0 0 0 0 0.5690 -0.7345 3.6491 N 0 0 0 0 0 0 -0.8050 -0.6236 3.6754 C 0 0 0 0 0 0 -1.6808 -0.4252 4.7630 C 0 0 0 0 0 0 -3.0751 -0.3429 4.5524 C 0 0 0 0 0 0 -3.6176 -0.4670 3.2502 C 0 0 0 0 0 0 -2.7484 -0.6325 2.1504 C 0 0 0 0 0 0 -1.3609 -0.7221 2.3685 C 0 0 0 0 0 0 -0.2654 -0.9039 1.5324 N 0 0 0 0 0 0 -0.2998 -1.0458 0.0838 C 0 0 0 0 0 0 -0.1389 -2.4911 -0.3531 C 0 0 0 0 0 0 0.8496 -2.8366 -1.2987 C 0 0 0 0 0 0 1.0035 -4.1769 -1.7051 C 0 0 0 0 0 0 0.1722 -5.1887 -1.1776 C 0 0 0 0 0 0 -0.8192 -4.8366 -0.2361 C 0 0 0 0 0 0 -0.9768 -3.4975 0.1737 C 0 0 0 0 0 0 0.3401 -6.6200 -1.6133 C 0 0 0 0 0 0 -0.4197 -7.4889 -1.1288 O 0 0 0 0 0 0 -5.0994 -0.3697 3.0098 C 0 0 0 0 0 0 -5.5287 0.5154 2.2706 O 0 0 0 0 0 0 -5.9012 -1.2837 3.6022 N 0 0 0 0 0 0 -5.4694 -2.4829 4.3259 C 0 0 0 0 0 0 -6.7505 -3.1859 4.7810 C 0 0 0 0 0 0 -7.8122 -2.7001 3.8042 C 0 0 0 0 0 0 -7.3533 -1.2904 3.4283 C 0 0 0 0 0 0 6.0186 1.1795 0.2552 H 0 0 0 0 0 0 4.4571 1.9072 -0.1089 H 0 0 0 0 0 0 5.1011 1.9735 1.5318 H 0 0 0 0 0 0 4.9268 -0.5343 1.6912 H 0 0 0 0 0 0 4.2881 -0.5986 0.0674 H 0 0 0 0 0 0 2.3043 0.7633 0.7966 H 0 0 0 0 0 0 2.9368 0.8182 2.4234 H 0 0 0 0 0 0 2.7784 -1.6620 2.5979 H 0 0 0 0 0 0 2.1968 -1.7734 0.9665 H 0 0 0 0 0 0 -1.2627 -0.3385 5.7534 H 0 0 0 0 0 0 -3.7320 -0.1782 5.3951 H 0 0 0 0 0 0 -3.1523 -0.7042 1.1515 H 0 0 0 0 0 0 0.4811 -0.4222 -0.3518 H 0 0 0 0 0 0 -1.2479 -0.6650 -0.2957 H 0 0 0 0 0 0 1.4985 -2.0834 -1.7191 H 0 0 0 0 0 0 1.7604 -4.4486 -2.4275 H 0 0 0 0 0 0 -1.4553 -5.6123 0.1664 H 0 0 0 0 0 0 -1.7406 -3.2541 0.8964 H 0 0 0 0 0 0 -4.9005 -3.1208 3.6466 H 0 0 0 0 0 0 -4.8348 -2.2555 5.1816 H 0 0 0 0 0 0 -7.0071 -2.8630 5.7909 H 0 0 0 0 0 0 -6.6527 -4.2723 4.7941 H 0 0 0 0 0 0 -8.8186 -2.7210 4.2236 H 0 0 0 0 0 0 -7.8084 -3.3343 2.9161 H 0 0 0 0 0 0 -7.7883 -0.5460 4.0962 H 0 0 0 0 0 0 -7.6490 -1.0377 2.4080 H 0 0 0 0 0 0 1.2344 -6.8928 -2.4458 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 56 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03824683 > 38.2936 > 9.73373e-05 > 1 > ZINC03824683-339 $$$$ ZINC03824683 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.9121 1.3638 1.5942 C 0 0 0 0 0 0 4.7678 0.7214 0.8018 C 0 0 0 0 0 0 3.4514 0.6869 1.5924 C 0 0 0 0 0 0 2.3044 0.0407 0.7947 C 0 0 0 0 0 0 1.0073 -0.0036 1.5452 C 0 0 0 0 0 0 -0.5496 0.2032 3.1735 C 0 0 0 0 0 0 -1.2430 0.4777 4.3495 C 0 0 0 0 0 0 -2.6045 0.1016 4.3818 C 0 0 0 0 0 0 -3.2282 -0.5455 3.2918 C 0 0 0 0 0 0 -2.5096 -0.7945 2.0985 C 0 0 0 0 0 0 -1.1689 -0.4115 2.0644 C 0 0 0 0 0 0 -0.1694 -0.5088 1.0844 N 0 0 0 0 0 0 -0.4823 -1.1247 -0.2205 C 0 0 0 0 0 0 -1.0151 -2.5337 -0.0569 C 0 0 0 0 0 0 -0.4072 -3.4225 0.8558 C 0 0 0 0 0 0 -1.0029 -4.6667 1.1282 C 0 0 0 0 0 0 -2.1979 -5.0428 0.4805 C 0 0 0 0 0 0 -2.7559 -4.1853 -0.4921 C 0 0 0 0 0 0 -2.1693 -2.9343 -0.7612 C 0 0 0 0 0 0 -2.8934 -6.3188 0.8596 C 0 0 0 0 0 0 -3.9726 -6.5969 0.2939 O 0 0 0 0 0 0 -4.6941 -0.8677 3.3984 C 0 0 0 0 0 0 -5.4500 0.0265 3.7748 O 0 0 0 0 0 0 -5.1179 -2.1194 3.1206 N 0 0 0 0 0 0 -4.2876 -3.3065 2.9058 C 0 0 0 0 0 0 -5.1980 -4.4976 3.2030 C 0 0 0 0 0 0 -6.5856 -3.9883 2.8453 C 0 0 0 0 0 0 -6.5303 -2.4984 3.1872 C 0 0 0 0 0 0 6.8317 1.3726 1.0075 H 0 0 0 0 0 0 5.6836 2.3963 1.8604 H 0 0 0 0 0 0 6.1169 0.8155 2.5145 H 0 0 0 0 0 0 5.0561 -0.2924 0.5180 H 0 0 0 0 0 0 4.6269 1.2708 -0.1306 H 0 0 0 0 0 0 3.1782 1.7061 1.8696 H 0 0 0 0 0 0 3.6111 0.1336 2.5191 H 0 0 0 0 0 0 2.5752 -0.9792 0.5160 H 0 0 0 0 0 0 2.1469 0.5860 -0.1369 H 0 0 0 0 0 0 -0.7855 0.9561 5.2035 H 0 0 0 0 0 0 -3.2051 0.3062 5.2619 H 0 0 0 0 0 0 -2.9888 -1.2811 1.2594 H 0 0 0 0 0 0 0.4185 -1.1540 -0.8342 H 0 0 0 0 0 0 -1.2065 -0.4889 -0.7326 H 0 0 0 0 0 0 0.4885 -3.1433 1.3885 H 0 0 0 0 0 0 -0.5703 -5.3372 1.8581 H 0 0 0 0 0 0 -3.6621 -4.4896 -0.9984 H 0 0 0 0 0 0 -2.6369 -2.2800 -1.4820 H 0 0 0 0 0 0 -3.9772 -3.3411 1.8625 H 0 0 0 0 0 0 -3.3922 -3.3338 3.5282 H 0 0 0 0 0 0 -5.1532 -4.7494 4.2631 H 0 0 0 0 0 0 -4.9234 -5.3939 2.6435 H 0 0 0 0 0 0 -7.3793 -4.5210 3.3704 H 0 0 0 0 0 0 -6.7504 -4.1214 1.7743 H 0 0 0 0 0 0 -6.9026 -2.3274 4.1988 H 0 0 0 0 0 0 -7.1395 -1.9073 2.5015 H 0 0 0 0 0 0 -2.4019 -7.0112 1.7774 O 0 5 0 0 0 0 0.7801 0.4345 2.8162 N 0 3 0 0 0 0 1.5029 0.8455 3.3898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 12 1 0 0 0 5 56 2 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 6 56 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 56 57 1 0 0 0 M CHG 2 55 -1 56 1 M END > ZINC03824683 > 13.0255 > 7.47541e-05 > 1 > ZINC03824683-340 $$$$ ZINC03824684 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 5.2309 0.7205 1.0367 C 0 0 0 0 0 0 4.4758 -0.5956 1.2548 C 0 0 0 0 0 0 3.0619 -0.3774 1.8142 C 0 0 0 0 0 0 2.3009 -1.6940 2.0296 C 0 0 0 0 0 0 0.9140 -1.4756 2.5513 C 0 0 0 0 0 0 0.6671 -1.3572 3.8567 N 0 0 0 0 0 0 -0.7026 -1.1959 3.8851 C 0 0 0 0 0 0 -1.5811 -1.0410 4.9774 C 0 0 0 0 0 0 -2.9709 -0.9033 4.7625 C 0 0 0 0 0 0 -3.5076 -0.9304 3.4542 C 0 0 0 0 0 0 -2.6322 -1.0347 2.3496 C 0 0 0 0 0 0 -1.2509 -1.1830 2.5715 C 0 0 0 0 0 0 -0.1569 -1.3420 1.7298 N 0 0 0 0 0 0 -0.1862 -1.3761 0.2751 C 0 0 0 0 0 0 -0.1759 -2.7948 -0.2658 C 0 0 0 0 0 0 0.7766 -3.1725 -1.2357 C 0 0 0 0 0 0 0.7800 -4.4836 -1.7522 C 0 0 0 0 0 0 -0.1669 -5.4333 -1.3110 C 0 0 0 0 0 0 -1.1168 -5.0506 -0.3393 C 0 0 0 0 0 0 -1.1238 -3.7411 0.1801 C 0 0 0 0 0 0 -0.1658 -6.8310 -1.8700 C 0 0 0 0 0 0 -1.0294 -7.6408 -1.4634 O 0 0 0 0 0 0 -4.9924 -0.7844 3.2523 C 0 0 0 0 0 0 -5.5363 0.2433 3.6571 O 0 0 0 0 0 0 -5.6721 -1.7916 2.6403 N 0 0 0 0 0 0 -7.1068 -1.6579 2.3458 C 0 0 0 0 0 0 -7.3392 -1.1179 0.9265 C 0 0 0 0 0 0 -5.1166 -3.1167 2.3115 C 0 0 0 0 0 0 -5.0611 -4.0374 3.5404 C 0 0 0 0 0 0 4.7079 1.3630 0.3277 H 0 0 0 0 0 0 5.3418 1.2714 1.9711 H 0 0 0 0 0 0 6.2296 0.5339 0.6407 H 0 0 0 0 0 0 5.0451 -1.2295 1.9363 H 0 0 0 0 0 0 4.4164 -1.1379 0.3098 H 0 0 0 0 0 0 2.4953 0.2598 1.1348 H 0 0 0 0 0 0 3.1180 0.1585 2.7629 H 0 0 0 0 0 0 2.8377 -2.3171 2.7458 H 0 0 0 0 0 0 2.2607 -2.2743 1.1082 H 0 0 0 0 0 0 -1.1727 -1.0360 5.9754 H 0 0 0 0 0 0 -3.6375 -0.7844 5.6062 H 0 0 0 0 0 0 -3.0203 -1.0234 1.3427 H 0 0 0 0 0 0 0.6605 -0.8091 -0.1121 H 0 0 0 0 0 0 -1.0838 -0.8692 -0.0792 H 0 0 0 0 0 0 1.5088 -2.4657 -1.5952 H 0 0 0 0 0 0 1.5058 -4.7791 -2.4967 H 0 0 0 0 0 0 -1.8395 -5.7797 -0.0008 H 0 0 0 0 0 0 -1.8599 -3.4760 0.9226 H 0 0 0 0 0 0 -7.6001 -2.6245 2.4562 H 0 0 0 0 0 0 -7.5992 -1.0078 3.0714 H 0 0 0 0 0 0 -6.9011 -0.1263 0.8064 H 0 0 0 0 0 0 -6.8991 -1.7726 0.1735 H 0 0 0 0 0 0 -8.4049 -1.0360 0.7124 H 0 0 0 0 0 0 -5.7270 -3.5923 1.5425 H 0 0 0 0 0 0 -4.1305 -3.0469 1.8583 H 0 0 0 0 0 0 -4.6853 -5.0234 3.2642 H 0 0 0 0 0 0 -4.3968 -3.6401 4.3085 H 0 0 0 0 0 0 -6.0481 -4.1712 3.9835 H 0 0 0 0 0 0 0.6967 -7.1346 -2.7248 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 58 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03824684 > 28.9585 > 6.18166e-05 > 1 > ZINC03824684-341 $$$$ ZINC03824684 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 6.1732 0.3952 2.5397 C 0 0 0 0 0 0 5.0916 -0.0180 1.5349 C 0 0 0 0 0 0 3.7007 -0.1238 2.1780 C 0 0 0 0 0 0 2.6167 -0.5396 1.1672 C 0 0 0 0 0 0 1.2473 -0.6408 1.7692 C 0 0 0 0 0 0 -0.4561 -0.6598 3.2592 C 0 0 0 0 0 0 -1.2494 -0.5895 4.4035 C 0 0 0 0 0 0 -2.6271 -0.8598 4.2376 C 0 0 0 0 0 0 -3.1679 -1.2041 2.9804 C 0 0 0 0 0 0 -2.3524 -1.2248 1.8274 C 0 0 0 0 0 0 -0.9925 -0.9644 1.9896 C 0 0 0 0 0 0 0.0986 -0.9404 1.1030 N 0 0 0 0 0 0 -0.1029 -1.2224 -0.3362 C 0 0 0 0 0 0 -0.8654 -2.5128 -0.5575 C 0 0 0 0 0 0 -0.4896 -3.6839 0.1340 C 0 0 0 0 0 0 -1.3280 -4.8129 0.1072 C 0 0 0 0 0 0 -2.5418 -4.7833 -0.6118 C 0 0 0 0 0 0 -2.8607 -3.6449 -1.3825 C 0 0 0 0 0 0 -2.0211 -2.5155 -1.3665 C 0 0 0 0 0 0 -3.5141 -5.9228 -0.5015 C 0 0 0 0 0 0 -4.6144 -5.8209 -1.0852 O 0 0 0 0 0 0 -4.6440 -1.4625 2.8642 C 0 0 0 0 0 0 -5.4014 -0.5422 3.1673 O 0 0 0 0 0 0 -5.0629 -2.6783 2.4324 N 0 0 0 0 0 0 -6.4691 -2.9213 2.0813 C 0 0 0 0 0 0 -6.6817 -2.8393 0.5615 C 0 0 0 0 0 0 -4.2169 -3.8815 2.3717 C 0 0 0 0 0 0 -4.0033 -4.5139 3.7551 C 0 0 0 0 0 0 5.9594 1.3705 2.9783 H 0 0 0 0 0 0 6.2608 -0.3278 3.3514 H 0 0 0 0 0 0 7.1477 0.4611 2.0539 H 0 0 0 0 0 0 5.3670 -0.9749 1.0881 H 0 0 0 0 0 0 5.0689 0.7050 0.7177 H 0 0 0 0 0 0 3.4409 0.8393 2.6199 H 0 0 0 0 0 0 3.7426 -0.8498 2.9913 H 0 0 0 0 0 0 2.8709 -1.5048 0.7260 H 0 0 0 0 0 0 2.5812 0.1780 0.3461 H 0 0 0 0 0 0 -0.8528 -0.3463 5.3784 H 0 0 0 0 0 0 -3.3017 -0.8142 5.0854 H 0 0 0 0 0 0 -2.7904 -1.4783 0.8719 H 0 0 0 0 0 0 0.8661 -1.2960 -0.8307 H 0 0 0 0 0 0 -0.6315 -0.3753 -0.7764 H 0 0 0 0 0 0 0.4032 -3.7054 0.7397 H 0 0 0 0 0 0 -1.0799 -5.6966 0.6791 H 0 0 0 0 0 0 -3.7820 -3.6384 -1.9495 H 0 0 0 0 0 0 -2.3127 -1.6378 -1.9243 H 0 0 0 0 0 0 -6.7705 -3.9089 2.4350 H 0 0 0 0 0 0 -7.1392 -2.2212 2.5832 H 0 0 0 0 0 0 -6.4249 -1.8545 0.1719 H 0 0 0 0 0 0 -6.0755 -3.5785 0.0323 H 0 0 0 0 0 0 -7.7226 -3.0370 0.3047 H 0 0 0 0 0 0 -4.6851 -4.6275 1.7263 H 0 0 0 0 0 0 -3.2579 -3.6841 1.8987 H 0 0 0 0 0 0 -3.4283 -5.4364 3.6565 H 0 0 0 0 0 0 -3.4603 -3.8554 4.4312 H 0 0 0 0 0 0 -4.9549 -4.7754 4.2190 H 0 0 0 0 0 0 -3.2207 -6.8801 0.2470 O 0 5 0 0 0 0 0.9152 -0.4689 3.0806 N 0 3 0 0 0 0 1.5972 -0.2500 3.7927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 12 1 0 0 0 5 58 2 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 6 58 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 58 59 1 0 0 0 M CHG 2 57 -1 58 1 M END > ZINC03824684 > 3.65283 > 6.75812e-05 > 1 > ZINC03824684-342 $$$$ ZINC03825043 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -8.6947 10.0327 4.6604 C 0 0 0 0 0 0 -8.7339 10.2071 3.1286 C 0 0 0 0 0 0 -10.1835 10.4780 2.6654 C 0 0 0 0 0 0 -11.0488 9.2149 2.6121 C 0 0 0 0 0 0 -10.5045 8.1421 1.6418 C 0 0 0 0 0 0 -8.9834 7.9981 1.7752 C 0 0 0 0 0 0 -8.1680 8.9459 2.4628 C 0 0 0 0 0 0 -6.8297 8.7601 2.5969 N 0 0 0 0 0 0 -6.3043 7.6643 2.0043 C 0 0 0 0 0 0 -7.1069 6.7492 1.2824 C 0 0 0 0 0 0 -8.4430 6.9169 1.1595 N 0 0 0 0 0 0 -6.4504 5.5938 0.6860 C 0 0 0 0 0 0 -5.1640 5.2504 0.9515 C 0 0 0 0 0 0 -4.9401 4.0862 0.1556 C 0 0 0 0 0 0 -6.0284 3.7685 -0.5453 N 0 0 0 0 0 0 -6.9663 4.6861 -0.2180 N 0 0 0 0 0 0 -8.2792 4.6029 -0.8262 C 0 0 0 0 0 0 -3.7251 3.2707 0.0378 C 0 0 0 0 0 0 -3.3874 2.6543 -1.1876 C 0 0 0 0 0 0 -2.1999 1.9029 -1.3086 C 0 0 0 0 0 0 -1.3301 1.7515 -0.2069 C 0 0 0 0 0 0 -1.6748 2.3558 1.0208 C 0 0 0 0 0 0 -2.8608 3.1073 1.1427 C 0 0 0 0 0 0 -0.0553 0.9606 -0.3371 C 0 0 0 0 0 0 0.2201 0.4397 -1.4413 O 0 0 0 0 0 0 -4.2887 6.0228 1.9059 C 0 0 0 0 0 0 -4.7854 7.4847 2.0836 C 0 0 0 0 0 0 -11.2060 6.8123 1.9971 C 0 0 0 0 0 0 -10.8516 8.5215 0.1878 C 0 0 0 0 0 0 -7.8966 11.4455 2.7396 C 0 0 0 0 0 0 -7.6710 9.9002 5.0128 H 0 0 0 0 0 0 -9.1073 10.8998 5.1759 H 0 0 0 0 0 0 -9.2558 9.1549 4.9802 H 0 0 0 0 0 0 -10.6516 11.2275 3.3044 H 0 0 0 0 0 0 -10.1707 10.9158 1.6669 H 0 0 0 0 0 0 -11.0989 8.8020 3.6200 H 0 0 0 0 0 0 -12.0762 9.4734 2.3537 H 0 0 0 0 0 0 -9.0257 4.4109 -0.0558 H 0 0 0 0 0 0 -8.5119 5.5439 -1.3244 H 0 0 0 0 0 0 -8.3103 3.7964 -1.5597 H 0 0 0 0 0 0 -4.0371 2.7635 -2.0430 H 0 0 0 0 0 0 -1.9392 1.4366 -2.2481 H 0 0 0 0 0 0 -1.0130 2.2328 1.8664 H 0 0 0 0 0 0 -3.1018 3.5490 2.0958 H 0 0 0 0 0 0 -3.2427 6.0196 1.5967 H 0 0 0 0 0 0 -4.3131 5.5352 2.8808 H 0 0 0 0 0 0 -4.3727 8.0895 1.2757 H 0 0 0 0 0 0 -4.3978 7.9084 3.0106 H 0 0 0 0 0 0 -12.2910 6.9086 1.9559 H 0 0 0 0 0 0 -10.9282 6.0130 1.3090 H 0 0 0 0 0 0 -10.9385 6.4793 3.0005 H 0 0 0 0 0 0 -10.3588 9.4447 -0.1161 H 0 0 0 0 0 0 -10.5281 7.7455 -0.5073 H 0 0 0 0 0 0 -11.9247 8.6545 0.0510 H 0 0 0 0 0 0 -7.8532 11.5699 1.6571 H 0 0 0 0 0 0 -8.3122 12.3593 3.1643 H 0 0 0 0 0 0 -6.8686 11.3643 3.0949 H 0 0 0 0 0 0 0.6898 0.8555 0.6636 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03825043 > 34.9012 > 9.60944e-05 > 1 > ZINC03825043-343 $$$$ ZINC03826143 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.2254 -2.7741 -0.9418 C 0 0 0 0 0 0 1.0576 -2.0489 -0.5908 O 0 0 0 0 0 0 1.1740 -0.6913 -0.3694 C 0 0 0 0 0 0 2.4111 -0.0026 -0.3571 C 0 0 0 0 0 0 2.4646 1.3805 -0.1066 C 0 0 0 0 0 0 1.2824 2.1202 0.1251 C 0 0 0 0 0 0 0.0494 1.4266 0.0849 C 0 0 0 0 0 0 -0.0176 0.0290 -0.1342 C 0 0 0 0 0 0 -1.1971 -0.6905 -0.1357 O 0 0 0 0 0 0 -2.3897 -0.0781 0.3399 C 0 0 0 0 0 0 -2.3856 0.1565 1.8557 C 0 0 0 0 0 0 -3.8635 0.1764 2.2643 C 0 0 0 0 0 0 -4.6278 -0.5502 1.1458 C 0 0 0 0 0 0 -3.5667 -1.0320 0.1501 C 0 0 0 0 0 0 1.2953 3.6365 0.4226 C 0 0 0 0 0 0 0.5447 4.3881 -0.7118 C 0 0 0 0 0 0 0.5525 5.9272 -0.5577 C 0 0 0 0 0 0 1.9829 6.5076 -0.4382 C 0 0 0 0 0 0 2.7655 5.7681 0.6747 C 0 0 0 0 0 0 2.7320 4.2327 0.4934 C 0 0 0 0 0 0 2.7267 6.5369 -1.7938 C 0 0 0 0 0 0 3.9571 6.3122 -1.7940 O 0 0 0 0 0 0 0.6187 3.8475 1.7250 C 0 0 0 0 0 0 0.0274 3.9866 2.7841 C 0 0 0 0 0 0 -0.7054 4.1225 4.0289 C 0 0 0 0 0 0 -1.1581 2.9850 4.7199 C 0 0 0 0 0 0 -1.8689 3.1689 5.9170 C 0 0 0 0 0 0 -2.1403 4.3822 6.4360 N 0 0 0 0 0 0 -1.7026 5.4678 5.7678 C 0 0 0 0 0 0 -0.9837 5.3917 4.5638 C 0 0 0 0 0 0 1.9575 -3.8121 -1.1374 H 0 0 0 0 0 0 2.6853 -2.3760 -1.8474 H 0 0 0 0 0 0 2.9552 -2.7691 -0.1313 H 0 0 0 0 0 0 3.3445 -0.5132 -0.5314 H 0 0 0 0 0 0 3.4346 1.8532 -0.1034 H 0 0 0 0 0 0 -0.8496 1.9983 0.2432 H 0 0 0 0 0 0 -2.6133 0.8422 -0.2019 H 0 0 0 0 0 0 -1.8826 -0.6778 2.3466 H 0 0 0 0 0 0 -1.8626 1.0676 2.1459 H 0 0 0 0 0 0 -4.2179 1.2047 2.3494 H 0 0 0 0 0 0 -4.0095 -0.2997 3.2344 H 0 0 0 0 0 0 -5.3090 0.1459 0.6545 H 0 0 0 0 0 0 -5.2260 -1.3789 1.5260 H 0 0 0 0 0 0 -3.9261 -1.0500 -0.8792 H 0 0 0 0 0 0 -3.2569 -2.0459 0.4079 H 0 0 0 0 0 0 1.0072 4.1386 -1.6688 H 0 0 0 0 0 0 -0.4883 4.0502 -0.7900 H 0 0 0 0 0 0 -0.0243 6.2196 0.3183 H 0 0 0 0 0 0 0.0339 6.3769 -1.4055 H 0 0 0 0 0 0 1.9017 7.5568 -0.1561 H 0 0 0 0 0 0 2.3569 6.0451 1.6451 H 0 0 0 0 0 0 3.8017 6.1085 0.6925 H 0 0 0 0 0 0 3.3066 3.7648 1.2933 H 0 0 0 0 0 0 3.2640 4.0146 -0.4342 H 0 0 0 0 0 0 -0.9645 1.9908 4.3441 H 0 0 0 0 0 0 -2.2311 2.3173 6.4738 H 0 0 0 0 0 0 -1.9342 6.4270 6.2067 H 0 0 0 0 0 0 -0.6545 6.2910 4.0626 H 0 0 0 0 0 0 2.0535 6.8158 -2.8096 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 59 1 0 0 0 23 24 3 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC03826143 > -9.36745 > 8.8901e-05 > 1 > ZINC03826143-344 $$$$ ZINC03849814 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -4.3704 -1.5255 -3.0192 C 0 0 0 0 0 0 -3.6626 -1.3818 -1.6487 C 0 0 2 0 0 0 -2.7705 -2.6252 -1.3933 C 0 0 0 0 0 0 -3.5619 -3.9543 -1.3566 C 0 0 0 0 0 0 -4.9197 -3.8698 -0.6491 C 0 0 0 0 0 0 -5.4134 -2.6703 -0.2688 C 0 0 0 0 0 0 -4.7189 -1.4243 -0.5374 C 0 0 0 0 0 0 -4.9936 -0.3659 0.2430 C 0 0 0 0 0 0 -4.2277 0.9310 0.1983 C 0 0 0 0 0 0 -2.7954 0.7130 -0.3299 C 0 0 1 0 0 0 -2.2752 0.0513 0.3640 H 0 0 0 0 0 0 -2.8619 -0.0206 -1.6868 C 0 0 1 0 0 0 -3.4090 0.6601 -2.3411 H 0 0 0 0 0 0 -1.4523 -0.1627 -2.2940 C 0 0 0 0 0 0 -0.7338 1.1820 -2.4490 C 0 0 0 0 0 0 -0.7147 2.1043 -1.1967 C 0 0 1 0 0 0 -2.0462 2.0775 -0.3916 C 0 0 2 0 0 0 -2.7363 2.7925 -0.8419 H 0 0 0 0 0 0 -1.6548 2.5671 1.0257 C 0 0 0 0 0 0 -0.1191 2.6139 1.0940 C 0 0 0 0 0 0 0.3824 1.8056 -0.1145 C 0 0 1 0 0 0 0.5485 0.3883 0.2763 C 0 0 0 0 0 0 0.7037 -0.7681 0.6378 C 0 0 0 0 0 0 1.6431 2.2997 -0.5141 O 0 0 0 0 0 0 -0.5305 3.5458 -1.7577 C 0 0 0 0 0 0 -5.6392 -5.2116 -0.3835 C 0 0 0 0 0 0 -7.1639 -5.0213 -0.1618 C 0 0 0 0 0 0 -5.4865 -6.1761 -1.5888 C 0 0 0 0 0 0 -5.0591 -5.8618 0.9010 C 0 0 0 0 0 0 -5.3942 -5.3652 1.9999 O 0 0 0 0 0 0 -3.6523 -1.5695 -3.8373 H 0 0 0 0 0 0 -4.9840 -2.4239 -3.0817 H 0 0 0 0 0 0 -5.0392 -0.6856 -3.2083 H 0 0 0 0 0 0 -1.9923 -2.7298 -2.1477 H 0 0 0 0 0 0 -2.2598 -2.5008 -0.4370 H 0 0 0 0 0 0 -3.7260 -4.2991 -2.3767 H 0 0 0 0 0 0 -2.9572 -4.7182 -0.8650 H 0 0 0 0 0 0 -6.3482 -2.6253 0.2652 H 0 0 0 0 0 0 -5.7521 -0.4453 1.0088 H 0 0 0 0 0 0 -4.2026 1.3394 1.2081 H 0 0 0 0 0 0 -4.7809 1.6388 -0.4195 H 0 0 0 0 0 0 -0.8445 -0.8332 -1.6939 H 0 0 0 0 0 0 -1.5207 -0.6328 -3.2750 H 0 0 0 0 0 0 -1.2380 1.6979 -3.2668 H 0 0 0 0 0 0 0.2862 1.0177 -2.7979 H 0 0 0 0 0 0 -2.0748 3.5523 1.2288 H 0 0 0 0 0 0 -2.0329 1.8993 1.8001 H 0 0 0 0 0 0 0.2603 2.2464 2.0492 H 0 0 0 0 0 0 0.2109 3.6506 1.0235 H 0 0 0 0 0 0 0.7968 -1.7837 0.9524 H 0 0 0 0 0 0 2.2242 1.5567 -0.5687 H 0 0 0 0 0 0 0.3948 3.6366 -2.3272 H 0 0 0 0 0 0 -1.3434 3.8222 -2.4293 H 0 0 0 0 0 0 -0.5025 4.3055 -0.9787 H 0 0 0 0 0 0 -7.6272 -4.5022 -0.9994 H 0 0 0 0 0 0 -7.6593 -5.9863 -0.0523 H 0 0 0 0 0 0 -7.3889 -4.4653 0.7487 H 0 0 0 0 0 0 -4.4481 -6.4617 -1.7581 H 0 0 0 0 0 0 -6.0297 -7.1047 -1.4122 H 0 0 0 0 0 0 -5.8689 -5.7315 -2.5062 H 0 0 0 0 0 0 -4.2907 -6.8415 0.7715 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 3 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC03849814 > 2_R_7_12_3_1 > 10_S_17_12_9_11 > 12_R_2_10_14_13 > 16_S_21_17_15_25 > 17_R_16_10_19_18 > 21_R_24_16_22_20 > 36.469 > 0.000111679 > 1 > 2_R_7_12_3_1 > 10_S_17_12_9_11 > 12_R_2_10_14_13 > 16_S_21_17_15_25 > 17_R_16_10_19_18 > 21_R_24_16_22_20 > 2_R_7_12_3_1 > 10_S_17_12_9_11 > 12_R_2_10_14_13 > 16_S_21_17_15_25 > 17_R_16_10_19_18 > 21_R_24_16_22_20 > ZINC03849814-345 $$$$ ZINC03852876 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 6.3264 -2.6225 3.1237 C 0 0 0 0 0 0 5.4488 -2.1366 1.9668 C 0 0 0 0 0 0 5.1850 -0.7600 2.1496 O 0 0 0 0 0 0 4.6193 -0.0441 1.1564 C 0 0 0 0 0 0 4.3208 -0.5480 0.0700 O 0 0 0 0 0 0 4.4324 1.3682 1.5116 C 0 0 0 0 0 0 5.4382 2.1800 2.1564 C 0 0 0 0 0 0 5.0292 3.4756 2.3487 C 0 0 0 0 0 0 3.4288 3.7382 1.7273 S 0 0 0 0 0 0 3.2687 2.0731 1.2435 C 0 0 0 0 0 0 2.0951 1.6877 0.6807 N 0 0 0 0 0 0 1.2844 0.7075 1.1066 C 0 0 0 0 0 0 1.6119 -0.0869 1.9910 O 0 0 0 0 0 0 0.0202 0.6021 0.3871 C 0 0 0 0 0 0 -0.6956 1.6161 -0.1543 C 0 0 0 0 0 0 -0.4238 3.1343 -0.1532 C 0 0 0 0 0 0 0.6583 3.4772 -0.6760 O 0 0 0 0 0 0 5.7926 4.5952 2.9747 C 0 0 0 0 0 0 6.7557 1.6602 2.5329 C 0 0 0 0 0 0 7.7167 1.3666 1.5466 C 0 0 0 0 0 0 8.9696 0.8347 1.9082 C 0 0 0 0 0 0 9.2883 0.5885 3.2670 C 0 0 0 0 0 0 8.3172 0.9008 4.2481 C 0 0 0 0 0 0 7.0652 1.4331 3.8865 C 0 0 0 0 0 0 10.6386 -0.0082 3.7017 C 0 0 0 0 0 0 10.3970 -1.3482 4.4243 C 0 0 0 0 0 0 11.5868 -0.2792 2.5136 C 0 0 0 0 0 0 11.3516 0.9691 4.6570 C 0 0 0 0 0 0 6.5596 -3.6815 3.0179 H 0 0 0 0 0 0 7.2658 -2.0693 3.1557 H 0 0 0 0 0 0 5.8217 -2.4807 4.0795 H 0 0 0 0 0 0 4.5084 -2.6885 1.9353 H 0 0 0 0 0 0 5.9619 -2.3004 1.0179 H 0 0 0 0 0 0 1.6315 2.3695 0.0586 H 0 0 0 0 0 0 -0.3818 -0.3922 0.2825 H 0 0 0 0 0 0 -1.6084 1.3436 -0.6571 H 0 0 0 0 0 0 5.3048 5.5532 2.7930 H 0 0 0 0 0 0 5.8673 4.4534 4.0526 H 0 0 0 0 0 0 6.8025 4.6503 2.5684 H 0 0 0 0 0 0 7.4837 1.5405 0.5057 H 0 0 0 0 0 0 9.6661 0.6192 1.1138 H 0 0 0 0 0 0 8.5196 0.7261 5.2936 H 0 0 0 0 0 0 6.3284 1.6523 4.6458 H 0 0 0 0 0 0 9.8766 -2.0539 3.7756 H 0 0 0 0 0 0 11.3349 -1.8125 4.7298 H 0 0 0 0 0 0 9.7917 -1.2271 5.3225 H 0 0 0 0 0 0 11.8195 0.6363 1.9682 H 0 0 0 0 0 0 12.5351 -0.6986 2.8507 H 0 0 0 0 0 0 11.1563 -0.9927 1.8099 H 0 0 0 0 0 0 10.7769 1.1496 5.5652 H 0 0 0 0 0 0 12.3252 0.5875 4.9655 H 0 0 0 0 0 0 11.5138 1.9355 4.1780 H 0 0 0 0 0 0 -1.2909 3.8454 0.3889 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03852876 > -28.4833 > 0.000100767 > 1 > ZINC03852876-346 $$$$ ZINC03852877 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 5.8601 4.6001 3.0364 C 0 0 0 0 0 0 5.1068 3.4781 2.4022 C 0 0 0 0 0 0 5.5291 2.1889 2.1933 C 0 0 0 0 0 0 4.5292 1.3761 1.5434 C 0 0 0 0 0 0 3.3582 2.0715 1.2831 C 0 0 0 0 0 0 3.5022 3.7317 1.7877 S 0 0 0 0 0 0 2.1889 1.6827 0.7127 N 0 0 0 0 0 0 1.3932 0.6775 1.1081 C 0 0 0 0 0 0 1.7322 -0.1388 1.9677 O 0 0 0 0 0 0 0.1310 0.5743 0.3847 C 0 0 0 0 0 0 -0.5994 1.5923 -0.1288 C 0 0 0 0 0 0 -0.3500 3.1136 -0.0854 C 0 0 0 0 0 0 0.7275 3.4864 -0.5972 O 0 0 0 0 0 0 4.7270 -0.0297 1.1783 C 0 0 0 0 0 0 4.5104 -0.5075 0.0610 O 0 0 0 0 0 0 5.1920 -0.7727 2.2015 O 0 0 0 0 0 0 5.3716 -2.1634 2.0207 C 0 0 0 0 0 0 6.8550 1.6791 2.5548 C 0 0 0 0 0 0 7.7958 1.3640 1.5533 C 0 0 0 0 0 0 9.0674 0.8709 1.9038 C 0 0 0 0 0 0 9.4134 0.6913 3.2612 C 0 0 0 0 0 0 8.4719 1.0137 4.2622 C 0 0 0 0 0 0 7.2004 1.5064 3.9099 C 0 0 0 0 0 0 10.7841 0.1541 3.6475 C 0 0 0 0 0 0 10.9960 -1.2730 3.1206 C 0 0 0 0 0 0 11.9067 1.1002 3.1963 C 0 0 0 0 0 0 5.3818 5.5584 2.8327 H 0 0 0 0 0 0 5.9065 4.4689 4.1172 H 0 0 0 0 0 0 6.8802 4.6469 2.6552 H 0 0 0 0 0 0 1.7149 2.3743 0.1094 H 0 0 0 0 0 0 -0.2567 -0.4223 0.2521 H 0 0 0 0 0 0 -1.5079 1.3206 -0.6396 H 0 0 0 0 0 0 5.7407 -2.6122 2.9423 H 0 0 0 0 0 0 4.4269 -2.6429 1.7603 H 0 0 0 0 0 0 6.0947 -2.3615 1.2287 H 0 0 0 0 0 0 7.5362 1.4988 0.5129 H 0 0 0 0 0 0 9.7739 0.6305 1.1236 H 0 0 0 0 0 0 8.7149 0.8827 5.3062 H 0 0 0 0 0 0 6.4795 1.7459 4.6782 H 0 0 0 0 0 0 10.8248 0.1038 4.7366 H 0 0 0 0 0 0 10.9774 -1.3076 2.0312 H 0 0 0 0 0 0 11.9543 -1.6758 3.4487 H 0 0 0 0 0 0 10.2150 -1.9408 3.4856 H 0 0 0 0 0 0 11.7644 2.0976 3.6137 H 0 0 0 0 0 0 12.8813 0.7405 3.5266 H 0 0 0 0 0 0 11.9401 1.1980 2.1111 H 0 0 0 0 0 0 -1.2275 3.7966 0.4756 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M CHG 1 47 -1 M END > ZINC03852877 > -28.177 > 5.68854e-05 > 1 > ZINC03852877-347 $$$$ ZINC03852879 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 6.2364 -2.6795 3.1333 C 0 0 0 0 0 0 5.5221 -2.1245 1.8979 C 0 0 0 0 0 0 5.2340 -0.7584 2.1180 O 0 0 0 0 0 0 4.6990 -0.0162 1.1272 C 0 0 0 0 0 0 4.4533 -0.4844 0.0120 O 0 0 0 0 0 0 4.4750 1.3786 1.5248 C 0 0 0 0 0 0 5.4580 2.1897 2.2029 C 0 0 0 0 0 0 5.0201 3.4688 2.4356 C 0 0 0 0 0 0 3.4185 3.7173 1.8107 S 0 0 0 0 0 0 3.2983 2.0661 1.2695 C 0 0 0 0 0 0 2.1387 1.6747 0.6823 N 0 0 0 0 0 0 1.3501 0.6569 1.0590 C 0 0 0 0 0 0 1.6902 -0.1653 1.9125 O 0 0 0 0 0 0 0.0952 0.5496 0.3236 C 0 0 0 0 0 0 -0.6416 1.5666 -0.1828 C 0 0 0 0 0 0 -0.4088 3.0898 -0.1172 C 0 0 0 0 0 0 0.6687 3.4810 -0.6148 O 0 0 0 0 0 0 5.7558 4.5817 3.1048 C 0 0 0 0 0 0 6.7833 1.6825 2.5665 C 0 0 0 0 0 0 7.7687 1.4955 1.5759 C 0 0 0 0 0 0 9.0281 0.9679 1.9198 C 0 0 0 0 0 0 9.3097 0.6224 3.2583 C 0 0 0 0 0 0 8.3293 0.8253 4.2519 C 0 0 0 0 0 0 7.0717 1.3562 3.9066 C 0 0 0 0 0 0 10.6551 0.0249 3.6289 C 0 0 0 0 0 0 10.6087 -1.5073 3.8045 C 0 0 0 0 0 0 10.2767 -2.2383 2.4922 C 0 0 0 0 0 0 11.9226 -2.0323 4.4022 C 0 0 0 0 0 0 6.4949 -3.7288 2.9955 H 0 0 0 0 0 0 7.1548 -2.1265 3.3323 H 0 0 0 0 0 0 5.6010 -2.6006 4.0157 H 0 0 0 0 0 0 4.5964 -2.6707 1.7109 H 0 0 0 0 0 0 6.1565 -2.2342 1.0171 H 0 0 0 0 0 0 1.6630 2.3695 0.0842 H 0 0 0 0 0 0 -0.2804 -0.4493 0.1746 H 0 0 0 0 0 0 -1.5428 1.2921 -0.7050 H 0 0 0 0 0 0 5.2275 5.5282 2.9886 H 0 0 0 0 0 0 5.8639 4.3840 4.1710 H 0 0 0 0 0 0 6.7521 4.6983 2.6782 H 0 0 0 0 0 0 7.5483 1.7451 0.5478 H 0 0 0 0 0 0 9.7687 0.8157 1.1485 H 0 0 0 0 0 0 8.5317 0.5628 5.2798 H 0 0 0 0 0 0 6.3136 1.4944 4.6640 H 0 0 0 0 0 0 11.3962 0.2976 2.8763 H 0 0 0 0 0 0 10.9835 0.4959 4.5565 H 0 0 0 0 0 0 9.8170 -1.7365 4.5198 H 0 0 0 0 0 0 10.2330 -3.3173 2.6418 H 0 0 0 0 0 0 9.3080 -1.9299 2.0976 H 0 0 0 0 0 0 11.0242 -2.0375 1.7244 H 0 0 0 0 0 0 12.1356 -1.5604 5.3620 H 0 0 0 0 0 0 11.8756 -3.1085 4.5716 H 0 0 0 0 0 0 12.7665 -1.8361 3.7401 H 0 0 0 0 0 0 -1.2986 3.7560 0.4449 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03852879 > -22.802 > 0.000101532 > 1 > ZINC03852879-348 $$$$ ZINC03852881 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -8.8583 -3.2468 0.3956 C 0 0 0 0 0 0 -7.8791 -2.4168 -0.4389 C 0 0 0 0 0 0 -6.5694 -2.8940 -0.2042 O 0 0 0 0 0 0 -5.5480 -2.4580 -0.9688 C 0 0 0 0 0 0 -5.7118 -1.6531 -1.8900 O 0 0 0 0 0 0 -4.2633 -3.0601 -0.5932 C 0 0 0 0 0 0 -4.0738 -4.4698 -0.3411 C 0 0 0 0 0 0 -2.7718 -4.7817 -0.0386 C 0 0 0 0 0 0 -1.7521 -3.3765 -0.0813 S 0 0 0 0 0 0 -3.0915 -2.3307 -0.4602 C 0 0 0 0 0 0 -2.8411 -1.0025 -0.5874 N 0 0 0 0 0 0 -3.4207 -0.0064 0.0991 C 0 0 0 0 0 0 -4.3968 -0.1852 0.8309 O 0 0 0 0 0 0 -2.8602 1.3168 -0.1503 C 0 0 0 0 0 0 -1.5700 1.6150 -0.4330 C 0 0 0 0 0 0 -0.3392 0.6923 -0.5456 C 0 0 0 0 0 0 -0.4317 -0.2086 -1.4067 O 0 0 0 0 0 0 -2.1977 -6.1239 0.2733 C 0 0 0 0 0 0 -5.1629 -5.4476 -0.4314 C 0 0 0 0 0 0 -5.6510 -6.0704 0.7332 C 0 0 0 0 0 0 -6.7102 -6.9936 0.6519 C 0 0 0 0 0 0 -7.2910 -7.3054 -0.5956 C 0 0 0 0 0 0 -6.7990 -6.6871 -1.7703 C 0 0 0 0 0 0 -5.7350 -5.7650 -1.6799 C 0 0 0 0 0 0 -7.3998 -6.9949 -3.1295 C 0 0 0 0 0 0 -8.4369 -8.2984 -0.6563 C 0 0 0 0 0 0 -8.7986 -4.3020 0.1259 H 0 0 0 0 0 0 -8.6328 -3.1592 1.4585 H 0 0 0 0 0 0 -9.8836 -2.9135 0.2385 H 0 0 0 0 0 0 -7.9382 -1.3617 -0.1685 H 0 0 0 0 0 0 -8.1274 -2.5028 -1.4978 H 0 0 0 0 0 0 -1.9440 -0.7383 -1.0258 H 0 0 0 0 0 0 -3.5535 2.1401 -0.0989 H 0 0 0 0 0 0 -1.3426 2.6554 -0.5944 H 0 0 0 0 0 0 -1.1092 -6.1087 0.2134 H 0 0 0 0 0 0 -2.4762 -6.4361 1.2795 H 0 0 0 0 0 0 -2.5617 -6.8742 -0.4286 H 0 0 0 0 0 0 -5.2164 -5.8252 1.6914 H 0 0 0 0 0 0 -7.0753 -7.4549 1.5575 H 0 0 0 0 0 0 -5.3522 -5.2831 -2.5684 H 0 0 0 0 0 0 -8.4578 -6.7334 -3.1465 H 0 0 0 0 0 0 -6.9036 -6.4301 -3.9193 H 0 0 0 0 0 0 -7.2971 -8.0549 -3.3611 H 0 0 0 0 0 0 -9.3286 -7.8252 -1.0675 H 0 0 0 0 0 0 -8.1713 -9.1484 -1.2848 H 0 0 0 0 0 0 -8.6861 -8.6790 0.3344 H 0 0 0 0 0 0 0.5941 0.9256 0.2456 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M CHG 1 47 -1 M END > ZINC03852881 > -26.7306 > 5.31315e-05 > 1 > ZINC03852881-349 $$$$ ZINC03852977 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 4.1987 -3.7098 -0.1173 C 0 0 0 0 0 0 2.7271 -3.4625 0.2255 C 0 0 0 0 0 0 2.4162 -2.1032 -0.0273 O 0 0 0 0 0 0 1.1731 -1.6454 0.2199 C 0 0 0 0 0 0 0.2917 -2.3854 0.6631 O 0 0 0 0 0 0 0.9815 -0.2218 -0.1157 C 0 0 0 0 0 0 2.0401 0.7525 -0.2666 C 0 0 0 0 0 0 1.5706 1.9913 -0.6122 C 0 0 0 0 0 0 -0.1555 2.0183 -0.7369 S 0 0 0 0 0 0 -0.2814 0.3182 -0.3243 C 0 0 0 0 0 0 -1.4719 -0.3426 -0.2272 N 0 0 0 0 0 0 -2.7154 0.0355 -0.5704 C 0 0 0 0 0 0 -2.9872 1.1122 -1.1033 O 0 0 0 0 0 0 -3.6446 -1.0374 -0.2634 C 0 0 0 0 0 0 -4.9853 -0.9140 -0.1412 C 0 0 0 0 0 0 -5.7853 0.3770 -0.2808 C 0 0 0 0 0 0 -5.8386 -2.1815 0.1559 C 0 0 0 0 0 0 -5.3280 -3.0052 0.9470 O 0 0 0 0 0 0 2.3855 3.2167 -0.8661 C 0 0 0 0 0 0 3.9008 2.9187 -1.0056 C 0 0 2 0 0 0 4.0149 2.4357 -1.9779 H 0 0 0 0 0 0 4.3159 1.8528 0.0415 C 0 0 0 0 0 0 3.5236 0.5373 -0.0935 C 0 0 0 0 0 0 4.8102 4.1943 -1.0266 C 0 0 0 0 0 0 6.2507 3.8154 -1.4342 C 0 0 0 0 0 0 4.2948 5.2010 -2.0772 C 0 0 0 0 0 0 4.8621 4.9003 0.3452 C 0 0 0 0 0 0 4.3968 -3.4923 -1.1671 H 0 0 0 0 0 0 4.8524 -3.0809 0.4872 H 0 0 0 0 0 0 4.4689 -4.7496 0.0664 H 0 0 0 0 0 0 2.5395 -3.6980 1.2743 H 0 0 0 0 0 0 2.0850 -4.1074 -0.3765 H 0 0 0 0 0 0 -1.4271 -1.2712 0.1708 H 0 0 0 0 0 0 -3.2511 -2.0353 -0.1249 H 0 0 0 0 0 0 -6.0389 0.5397 -1.3277 H 0 0 0 0 0 0 -6.7164 0.3115 0.2834 H 0 0 0 0 0 0 -5.2390 1.2414 0.0926 H 0 0 0 0 0 0 2.2077 3.9113 -0.0466 H 0 0 0 0 0 0 2.0124 3.7052 -1.7663 H 0 0 0 0 0 0 4.1385 2.2532 1.0399 H 0 0 0 0 0 0 5.3778 1.6212 -0.0124 H 0 0 0 0 0 0 3.7250 -0.0732 0.7870 H 0 0 0 0 0 0 3.9071 -0.0200 -0.9488 H 0 0 0 0 0 0 6.2679 3.2638 -2.3749 H 0 0 0 0 0 0 6.8715 4.7020 -1.5685 H 0 0 0 0 0 0 6.7479 3.2033 -0.6828 H 0 0 0 0 0 0 3.3244 5.6169 -1.8049 H 0 0 0 0 0 0 4.9741 6.0469 -2.1886 H 0 0 0 0 0 0 4.1911 4.7359 -3.0584 H 0 0 0 0 0 0 5.2832 4.2590 1.1192 H 0 0 0 0 0 0 5.4854 5.7941 0.3029 H 0 0 0 0 0 0 3.8762 5.2188 0.6826 H 0 0 0 0 0 0 -6.9274 -2.2733 -0.4502 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 53 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03852977 > 20_S_24_19_22_21 > 0.917633 > 0.000140476 > 1 > 20_S_24_19_22_21 > 20_S_24_19_22_21 > ZINC03852977-350 $$$$ ZINC03852978 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -5.5050 0.2107 -2.3870 C 0 0 0 0 0 0 -4.0439 0.6336 -2.2127 C 0 0 0 0 0 0 -3.9849 2.0388 -2.0569 O 0 0 0 0 0 0 -2.7862 2.6376 -1.9083 C 0 0 0 0 0 0 -1.7395 1.9930 -1.8011 O 0 0 0 0 0 0 -2.8798 4.1005 -1.8799 C 0 0 0 0 0 0 -3.8267 4.8357 -1.0782 C 0 0 0 0 0 0 -3.6492 6.1907 -1.1693 C 0 0 0 0 0 0 -2.3399 6.6042 -2.2296 S 0 0 0 0 0 0 -2.0336 4.9299 -2.6022 C 0 0 0 0 0 0 -1.0419 4.6502 -3.4865 N 0 0 0 0 0 0 -1.1454 3.9190 -4.6076 C 0 0 0 0 0 0 -2.1558 3.2668 -4.8820 O 0 0 0 0 0 0 0.0603 3.8748 -5.4299 C 0 0 0 0 0 0 0.9516 4.8757 -5.6419 C 0 0 0 0 0 0 2.1682 4.6536 -6.5248 C 0 0 0 0 0 0 0.8812 6.3247 -5.0780 C 0 0 0 0 0 0 0.9390 6.4078 -3.8318 O 0 0 0 0 0 0 -4.4247 7.2369 -0.4409 C 0 0 0 0 0 0 -5.2310 6.6610 0.7520 C 0 0 2 0 0 0 -4.4880 6.3982 1.5074 H 0 0 0 0 0 0 -5.8910 5.3219 0.3285 C 0 0 0 0 0 0 -4.8747 4.2668 -0.1550 C 0 0 0 0 0 0 -6.2123 7.6829 1.4214 C 0 0 0 0 0 0 -6.7688 7.1030 2.7400 C 0 0 0 0 0 0 -5.4650 8.9847 1.7820 C 0 0 0 0 0 0 -7.4022 8.0390 0.5048 C 0 0 0 0 0 0 -5.9425 0.6848 -3.2660 H 0 0 0 0 0 0 -5.5834 -0.8688 -2.5139 H 0 0 0 0 0 0 -6.1007 0.4937 -1.5193 H 0 0 0 0 0 0 -3.4584 0.3360 -3.0843 H 0 0 0 0 0 0 -3.6091 0.1440 -1.3402 H 0 0 0 0 0 0 -0.2224 5.2773 -3.4730 H 0 0 0 0 0 0 0.2459 2.9333 -5.9194 H 0 0 0 0 0 0 2.1296 5.3287 -7.3806 H 0 0 0 0 0 0 3.0767 4.8723 -5.9631 H 0 0 0 0 0 0 2.2271 3.6307 -6.8940 H 0 0 0 0 0 0 -3.7338 8.0062 -0.0964 H 0 0 0 0 0 0 -5.0895 7.7197 -1.1555 H 0 0 0 0 0 0 -6.5826 5.5189 -0.4909 H 0 0 0 0 0 0 -6.4824 4.8861 1.1310 H 0 0 0 0 0 0 -5.4297 3.4631 -0.6363 H 0 0 0 0 0 0 -4.3822 3.8221 0.7101 H 0 0 0 0 0 0 -5.9660 6.7816 3.4046 H 0 0 0 0 0 0 -7.3597 7.8427 3.2811 H 0 0 0 0 0 0 -7.4232 6.2482 2.5743 H 0 0 0 0 0 0 -5.1420 9.5307 0.8953 H 0 0 0 0 0 0 -6.0981 9.6659 2.3515 H 0 0 0 0 0 0 -4.5793 8.7820 2.3854 H 0 0 0 0 0 0 -8.0104 7.1664 0.2675 H 0 0 0 0 0 0 -8.0623 8.7638 0.9823 H 0 0 0 0 0 0 -7.0779 8.4796 -0.4375 H 0 0 0 0 0 0 0.7809 7.2425 -5.9160 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 53 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03852978 > 20_S_24_19_22_21 > -7.99532 > 5.11706e-05 > 1 > 20_S_24_19_22_21 > 20_S_24_19_22_21 > ZINC03852978-351 $$$$ ZINC03852979 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 1.1636 3.1238 1.1600 C 0 0 0 0 0 0 0.5610 2.7982 -0.2094 C 0 0 0 0 0 0 -0.6641 2.1108 -0.0232 O 0 0 0 0 0 0 -1.3865 1.7328 -1.0963 C 0 0 0 0 0 0 -1.0124 1.9786 -2.2453 O 0 0 0 0 0 0 -2.6157 0.9929 -0.7575 C 0 0 0 0 0 0 -3.3044 1.0560 0.5122 C 0 0 0 0 0 0 -4.4053 0.2433 0.5551 C 0 0 0 0 0 0 -4.6485 -0.5967 -0.9389 S 0 0 0 0 0 0 -3.2335 0.1428 -1.6655 C 0 0 0 0 0 0 -2.8273 -0.1088 -2.9442 N 0 0 0 0 0 0 -3.2527 -1.0186 -3.8373 C 0 0 0 0 0 0 -4.1676 -1.8172 -3.6312 O 0 0 0 0 0 0 -2.4847 -0.8810 -5.0611 C 0 0 0 0 0 0 -2.3015 -1.8444 -5.9914 C 0 0 0 0 0 0 -2.8515 -3.2658 -5.9344 C 0 0 0 0 0 0 -1.4667 -1.5197 -7.2635 C 0 0 0 0 0 0 -0.4594 -0.8008 -7.0802 O 0 0 0 0 0 0 -5.3301 0.0537 1.7122 C 0 0 0 0 0 0 -4.7781 0.6483 3.0339 C 0 0 1 0 0 0 -3.9805 -0.0281 3.3470 H 0 0 0 0 0 0 -4.0841 2.0042 2.7417 C 0 0 0 0 0 0 -2.9371 1.8835 1.7189 C 0 0 0 0 0 0 -5.8173 0.6920 4.2055 C 0 0 0 0 0 0 -6.4699 -0.6943 4.3932 C 0 0 0 0 0 0 -5.1098 1.0406 5.5331 C 0 0 0 0 0 0 -6.9331 1.7305 3.9612 C 0 0 0 0 0 0 0.4920 3.7534 1.7437 H 0 0 0 0 0 0 1.3533 2.2135 1.7291 H 0 0 0 0 0 0 2.1099 3.6532 1.0497 H 0 0 0 0 0 0 1.2488 2.1791 -0.7876 H 0 0 0 0 0 0 0.3904 3.7160 -0.7742 H 0 0 0 0 0 0 -2.0530 0.4497 -3.2777 H 0 0 0 0 0 0 -2.0144 0.0706 -5.2690 H 0 0 0 0 0 0 -3.8391 -3.2944 -6.3934 H 0 0 0 0 0 0 -2.2043 -3.9454 -6.4902 H 0 0 0 0 0 0 -2.9210 -3.6422 -4.9155 H 0 0 0 0 0 0 -6.2832 0.5140 1.4563 H 0 0 0 0 0 0 -5.5284 -1.0116 1.8315 H 0 0 0 0 0 0 -4.8231 2.6983 2.3406 H 0 0 0 0 0 0 -3.6906 2.4632 3.6464 H 0 0 0 0 0 0 -2.0717 1.4368 2.2097 H 0 0 0 0 0 0 -2.6366 2.8883 1.4211 H 0 0 0 0 0 0 -5.7188 -1.4750 4.5196 H 0 0 0 0 0 0 -7.1145 -0.7178 5.2725 H 0 0 0 0 0 0 -7.0945 -0.9717 3.5437 H 0 0 0 0 0 0 -4.7238 2.0591 5.5435 H 0 0 0 0 0 0 -5.7929 0.9619 6.3796 H 0 0 0 0 0 0 -4.2741 0.3677 5.7291 H 0 0 0 0 0 0 -7.4921 1.5281 3.0481 H 0 0 0 0 0 0 -7.6540 1.7312 4.7794 H 0 0 0 0 0 0 -6.5391 2.7439 3.8877 H 0 0 0 0 0 0 -1.8961 -1.9795 -8.3430 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 53 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03852979 > 20_R_24_19_22_21 > 0.787277 > 7.46394e-05 > 1 > 20_R_24_19_22_21 > 20_R_24_19_22_21 > ZINC03852979-352 $$$$ ZINC03852980 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -4.0930 -1.9780 3.2182 C 0 0 0 0 0 0 -3.3178 -1.5574 1.9617 C 0 0 0 0 0 0 -3.6434 -0.2309 1.5745 O 0 0 0 0 0 0 -4.7034 0.0176 0.7824 C 0 0 0 0 0 0 -5.5591 -0.8344 0.5201 O 0 0 0 0 0 0 -4.7898 1.4247 0.3735 C 0 0 0 0 0 0 -6.0359 2.1430 0.3200 C 0 0 0 0 0 0 -5.8817 3.4460 -0.0679 C 0 0 0 0 0 0 -4.2211 3.8285 -0.3877 S 0 0 0 0 0 0 -3.7011 2.1978 -0.0021 C 0 0 0 0 0 0 -2.4083 1.7990 -0.1638 N 0 0 0 0 0 0 -1.2837 2.5040 0.0384 C 0 0 0 0 0 0 -1.2891 3.6374 0.5226 O 0 0 0 0 0 0 -0.0412 1.8591 -0.3860 C 0 0 0 0 0 0 0.2353 0.5361 -0.5210 C 0 0 0 0 0 0 1.6083 0.0889 -0.9973 C 0 0 0 0 0 0 -0.7012 -0.6705 -0.2230 C 0 0 0 0 0 0 -0.2961 -1.4959 0.6196 O 0 0 0 0 0 0 -6.9694 4.4566 -0.2225 C 0 0 0 0 0 0 -8.3877 3.8259 -0.2047 C 0 0 1 0 0 0 -8.4915 3.3182 -1.1655 H 0 0 0 0 0 0 -8.4493 2.7024 0.8654 C 0 0 0 0 0 0 -7.4016 1.5945 0.6366 C 0 0 0 0 0 0 -9.5550 4.8674 -0.1168 C 0 0 0 0 0 0 -9.3880 5.9510 -1.2035 C 0 0 0 0 0 0 -10.9097 4.1733 -0.3769 C 0 0 0 0 0 0 -9.6194 5.5600 1.2613 C 0 0 0 0 0 0 -3.7967 -2.9790 3.5299 H 0 0 0 0 0 0 -3.8921 -1.2950 4.0432 H 0 0 0 0 0 0 -5.1673 -1.9878 3.0359 H 0 0 0 0 0 0 -3.4881 -2.2531 1.1383 H 0 0 0 0 0 0 -2.2508 -1.5910 2.1780 H 0 0 0 0 0 0 -2.2528 0.8227 -0.4622 H 0 0 0 0 0 0 0.7556 2.5457 -0.6197 H 0 0 0 0 0 0 2.0970 -0.4958 -0.2170 H 0 0 0 0 0 0 1.5058 -0.5449 -1.8786 H 0 0 0 0 0 0 2.2518 0.9302 -1.2509 H 0 0 0 0 0 0 -6.8654 5.1832 0.5817 H 0 0 0 0 0 0 -6.8103 5.0030 -1.1519 H 0 0 0 0 0 0 -8.2664 3.1404 1.8467 H 0 0 0 0 0 0 -9.4322 2.2383 0.9136 H 0 0 0 0 0 0 -7.7273 0.9566 -0.1860 H 0 0 0 0 0 0 -7.3657 0.9531 1.5177 H 0 0 0 0 0 0 -9.2856 5.5081 -2.1950 H 0 0 0 0 0 0 -10.2463 6.6230 -1.2343 H 0 0 0 0 0 0 -8.5113 6.5750 -1.0283 H 0 0 0 0 0 0 -11.1777 3.4757 0.4156 H 0 0 0 0 0 0 -11.7226 4.8977 -0.4373 H 0 0 0 0 0 0 -10.9003 3.6186 -1.3160 H 0 0 0 0 0 0 -8.6986 6.0920 1.4984 H 0 0 0 0 0 0 -10.4264 6.2925 1.2951 H 0 0 0 0 0 0 -9.8045 4.8493 2.0665 H 0 0 0 0 0 0 -1.7807 -0.6803 -0.8532 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 53 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03852980 > 20_R_24_19_22_21 > -16.9278 > 0.000102552 > 1 > 20_R_24_19_22_21 > 20_R_24_19_22_21 > ZINC03852980-353 $$$$ ZINC03856159 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.7790 4.2449 -3.5292 C 0 0 0 0 0 0 -0.3544 3.4609 -2.2980 C 0 0 0 0 0 0 -0.5012 4.0598 -1.0296 C 0 0 0 0 0 0 -0.1401 3.3566 0.1311 C 0 0 0 0 0 0 0.3786 2.0548 0.0300 C 0 0 0 0 0 0 0.5384 1.4335 -1.2321 C 0 0 0 0 0 0 0.1666 2.1415 -2.4093 C 0 0 0 0 0 0 0.2824 1.5131 -3.7387 N 0 3 0 0 0 0 -0.5085 0.6166 -4.0164 O 0 0 0 0 0 0 1.0994 1.9860 -4.5245 O 0 5 0 0 0 0 1.1380 0.0541 -1.3015 C 0 0 0 0 0 0 1.8980 -0.2598 -2.2160 O 0 0 0 0 0 0 0.7517 -0.7654 -0.3166 N 0 0 0 0 0 0 1.1399 -2.1236 0.0696 C 0 0 2 0 0 0 0.3427 -2.7521 -0.3289 H 0 0 0 0 0 0 1.1084 -2.3112 1.6124 C 0 0 0 0 0 0 -0.1681 -1.8028 2.2947 C 0 0 0 0 0 0 -0.5330 -0.6309 2.0384 O 0 0 0 0 0 0 2.4560 -2.6380 -0.5146 C 0 0 0 0 0 0 3.6742 -1.9959 -0.2106 C 0 0 0 0 0 0 4.8857 -2.4817 -0.7387 C 0 0 0 0 0 0 4.9073 -3.6165 -1.5735 C 0 0 0 0 0 0 3.6806 -4.2573 -1.8800 C 0 0 0 0 0 0 2.4683 -3.7720 -1.3515 C 0 0 0 0 0 0 6.1415 -4.0181 -2.0423 O 0 0 0 0 0 0 6.2456 -5.2264 -2.7841 C 0 0 0 0 0 0 6.1467 -6.4770 -1.9037 C 0 0 0 0 0 0 6.9049 -7.5692 -2.6690 C 0 0 0 0 0 0 7.8350 -6.8394 -3.6516 C 0 0 0 0 0 0 7.6465 -5.3428 -3.3808 C 0 0 0 0 0 0 0.0902 4.4912 -4.1399 H 0 0 0 0 0 0 -1.4733 3.6621 -4.1356 H 0 0 0 0 0 0 -1.2755 5.1768 -3.2587 H 0 0 0 0 0 0 -0.9019 5.0585 -0.9364 H 0 0 0 0 0 0 -0.2634 3.8078 1.1053 H 0 0 0 0 0 0 0.6487 1.5301 0.9381 H 0 0 0 0 0 0 0.1132 -0.3765 0.3869 H 0 0 0 0 0 0 1.2375 -3.3653 1.8579 H 0 0 0 0 0 0 1.9415 -1.7836 2.0743 H 0 0 0 0 0 0 3.6726 -1.1219 0.4238 H 0 0 0 0 0 0 5.8094 -1.9761 -0.5022 H 0 0 0 0 0 0 3.6356 -5.1222 -2.5210 H 0 0 0 0 0 0 1.5422 -4.2711 -1.5948 H 0 0 0 0 0 0 5.5263 -5.2622 -3.6037 H 0 0 0 0 0 0 6.6459 -6.2862 -0.9525 H 0 0 0 0 0 0 5.1190 -6.7607 -1.6775 H 0 0 0 0 0 0 6.2059 -8.2012 -3.2183 H 0 0 0 0 0 0 7.4589 -8.2137 -1.9856 H 0 0 0 0 0 0 7.5418 -7.0711 -4.6764 H 0 0 0 0 0 0 8.8767 -7.1399 -3.5339 H 0 0 0 0 0 0 7.7712 -4.7297 -4.2738 H 0 0 0 0 0 0 8.3824 -5.0092 -2.6476 H 0 0 0 0 0 0 -0.7499 -2.5893 3.0692 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M CHG 3 8 1 10 -1 53 -1 M END > ZINC03856159 > 14_R_13_19_16_15 > 0.333646 > 9.09602e-05 > 1 > 14_R_13_19_16_15 > 14_R_13_19_16_15 > ZINC03856159-354 $$$$ ZINC03856733 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -1.8470 -0.3108 -1.1570 C 0 0 0 0 0 0 -0.8795 0.0307 -0.0229 C 0 0 0 0 0 0 -1.2149 -0.7572 1.1120 O 0 0 0 0 0 0 -0.5637 -0.3729 2.2565 C 0 0 0 0 0 0 0.5498 -1.1273 2.6709 C 0 0 0 0 0 0 1.2717 -0.7694 3.8245 C 0 0 0 0 0 0 0.8887 0.3552 4.5935 C 0 0 0 0 0 0 -0.2419 1.0952 4.1746 C 0 0 0 0 0 0 -0.9795 0.7457 3.0221 C 0 0 0 0 0 0 -2.1633 1.5398 2.6599 C 0 0 0 0 0 0 -3.3336 1.1081 2.0810 C 0 0 0 0 0 0 -4.4582 2.4037 1.7815 S 0 0 0 0 0 0 -3.2909 3.5133 2.4805 C 0 0 0 0 0 0 -2.1758 2.9203 2.9037 N 0 0 0 0 0 0 -3.5133 4.8681 2.5774 N 0 0 0 0 0 0 -4.4633 5.7349 1.9056 C 0 0 1 0 0 0 -5.4693 5.3249 1.9984 H 0 0 0 0 0 0 -4.3842 7.1263 2.5783 C 0 0 1 0 0 0 -4.9782 7.8270 1.9886 H 0 0 0 0 0 0 -4.8886 7.1399 4.0282 C 0 0 0 0 0 0 -3.0384 7.5714 2.5603 O 0 0 0 0 0 0 -4.0969 5.7816 0.4126 C 0 0 0 0 0 0 -3.0112 6.3442 0.1350 O 0 0 0 0 0 0 1.6523 0.7943 5.8553 C 0 0 0 0 0 0 0.7045 0.7564 7.0702 C 0 0 0 0 0 0 2.8611 -0.1127 6.1724 C 0 0 0 0 0 0 2.1802 2.2298 5.6626 C 0 0 0 0 0 0 -2.8734 -0.0772 -0.8725 H 0 0 0 0 0 0 -1.6136 0.2659 -2.0521 H 0 0 0 0 0 0 -1.7977 -1.3690 -1.4120 H 0 0 0 0 0 0 0.1468 -0.1814 -0.3253 H 0 0 0 0 0 0 -0.9375 1.0984 0.1965 H 0 0 0 0 0 0 0.8568 -1.9830 2.0888 H 0 0 0 0 0 0 2.1218 -1.3759 4.0925 H 0 0 0 0 0 0 -0.5637 1.9544 4.7443 H 0 0 0 0 0 0 -3.5843 0.1029 1.7861 H 0 0 0 0 0 0 -2.6643 5.4055 2.6791 H 0 0 0 0 0 0 -4.2921 6.4841 4.6625 H 0 0 0 0 0 0 -4.8405 8.1445 4.4474 H 0 0 0 0 0 0 -5.9232 6.8023 4.0797 H 0 0 0 0 0 0 -2.7513 7.3497 1.6632 H 0 0 0 0 0 0 0.2952 -0.2436 7.2179 H 0 0 0 0 0 0 1.2195 1.0411 7.9879 H 0 0 0 0 0 0 -0.1385 1.4379 6.9538 H 0 0 0 0 0 0 3.5893 -0.1095 5.3605 H 0 0 0 0 0 0 3.3829 0.2236 7.0687 H 0 0 0 0 0 0 2.5544 -1.1440 6.3506 H 0 0 0 0 0 0 1.3737 2.9474 5.5096 H 0 0 0 0 0 0 2.7474 2.5684 6.5299 H 0 0 0 0 0 0 2.8367 2.2935 4.7940 H 0 0 0 0 0 0 -4.8706 5.2250 -0.3926 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03856733 > 16_S_15_22_18_17 > 18_R_21_16_20_19 > -42.0619 > 7.28852e-05 > 1 > 16_S_15_22_18_17 > 18_R_21_16_20_19 > 16_S_15_22_18_17 > 18_R_21_16_20_19 > ZINC03856733-355 $$$$ ZINC03856734 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -3.0381 -3.6177 7.3478 C 0 0 0 0 0 0 -4.1894 -3.2937 6.3947 C 0 0 0 0 0 0 -4.0426 -4.0844 5.2239 O 0 0 0 0 0 0 -4.9289 -3.7521 4.2314 C 0 0 0 0 0 0 -6.0890 -4.5361 4.0870 C 0 0 0 0 0 0 -7.0462 -4.2287 3.1027 C 0 0 0 0 0 0 -6.8584 -3.1263 2.2356 C 0 0 0 0 0 0 -5.6809 -2.3562 2.3819 C 0 0 0 0 0 0 -4.7085 -2.6542 3.3619 C 0 0 0 0 0 0 -3.4920 -1.8302 3.4386 C 0 0 0 0 0 0 -2.2201 -2.2155 3.7940 C 0 0 0 0 0 0 -1.0802 -0.8988 3.7613 S 0 0 0 0 0 0 -2.3858 0.1567 3.2503 C 0 0 0 0 0 0 -3.5548 -0.4668 3.1205 N 0 0 0 0 0 0 -2.1956 1.4946 3.0053 N 0 0 0 0 0 0 -1.1145 2.4496 3.1162 C 0 0 2 0 0 0 -0.2431 2.0863 2.5710 H 0 0 0 0 0 0 -0.7804 2.6669 4.6171 C 0 0 1 0 0 0 -0.4418 1.7248 5.0469 H 0 0 0 0 0 0 0.3164 3.7111 4.8641 C 0 0 0 0 0 0 -1.9429 3.0603 5.3232 O 0 0 0 0 0 0 -1.6712 3.6871 2.3974 C 0 0 0 0 0 0 -2.8869 3.9208 2.6106 O 0 0 0 0 0 0 -7.8802 -2.7421 1.1508 C 0 0 0 0 0 0 -7.2097 -2.8100 -0.2355 C 0 0 0 0 0 0 -9.1097 -3.6758 1.1256 C 0 0 0 0 0 0 -8.3848 -1.3078 1.4048 C 0 0 0 0 0 0 -3.1196 -3.0369 8.2665 H 0 0 0 0 0 0 -3.0353 -4.6745 7.6141 H 0 0 0 0 0 0 -2.0780 -3.3817 6.8884 H 0 0 0 0 0 0 -4.1809 -2.2283 6.1574 H 0 0 0 0 0 0 -5.1464 -3.5128 6.8704 H 0 0 0 0 0 0 -6.2481 -5.3758 4.7465 H 0 0 0 0 0 0 -7.9209 -4.8560 3.0392 H 0 0 0 0 0 0 -5.5066 -1.5134 1.7289 H 0 0 0 0 0 0 -1.8962 -3.2020 4.0817 H 0 0 0 0 0 0 -2.9911 2.0840 2.7385 H 0 0 0 0 0 0 0.0148 4.6973 4.5087 H 0 0 0 0 0 0 0.5469 3.7947 5.9256 H 0 0 0 0 0 0 1.2323 3.4403 4.3393 H 0 0 0 0 0 0 -2.4983 3.4731 4.6595 H 0 0 0 0 0 0 -6.8198 -3.8086 -0.4354 H 0 0 0 0 0 0 -7.9126 -2.5645 -1.0319 H 0 0 0 0 0 0 -6.3758 -2.1129 -0.3222 H 0 0 0 0 0 0 -9.6502 -3.6537 2.0727 H 0 0 0 0 0 0 -9.8157 -3.3777 0.3499 H 0 0 0 0 0 0 -8.8267 -4.7084 0.9186 H 0 0 0 0 0 0 -7.5792 -0.5742 1.3596 H 0 0 0 0 0 0 -9.1288 -1.0077 0.6666 H 0 0 0 0 0 0 -8.8443 -1.2211 2.3900 H 0 0 0 0 0 0 -0.9150 4.3202 1.6352 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03856734 > 16_R_15_22_18_17 > 18_R_21_16_20_19 > -40.7509 > 9.98155e-05 > 1 > 16_R_15_22_18_17 > 18_R_21_16_20_19 > 16_R_15_22_18_17 > 18_R_21_16_20_19 > ZINC03856734-356 $$$$ ZINC03856735 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -3.0222 -1.5365 -0.1545 C 0 0 0 0 0 0 -1.8514 -0.9621 0.6443 C 0 0 0 0 0 0 -2.0154 -1.3213 2.0094 O 0 0 0 0 0 0 -1.1210 -0.7022 2.8448 C 0 0 0 0 0 0 0.0097 -1.4288 3.2626 C 0 0 0 0 0 0 0.9747 -0.8382 4.0993 C 0 0 0 0 0 0 0.8244 0.4981 4.5400 C 0 0 0 0 0 0 -0.3248 1.2114 4.1254 C 0 0 0 0 0 0 -1.3046 0.6312 3.2900 C 0 0 0 0 0 0 -2.4910 1.4193 2.9218 C 0 0 0 0 0 0 -3.7762 0.9779 2.7090 C 0 0 0 0 0 0 -4.8654 2.2595 2.2569 S 0 0 0 0 0 0 -3.5238 3.3836 2.3921 C 0 0 0 0 0 0 -2.3783 2.8052 2.7466 N 0 0 0 0 0 0 -3.6537 4.7252 2.1214 N 0 0 0 0 0 0 -4.6373 5.4536 1.3510 C 0 0 1 0 0 0 -5.5191 4.8383 1.1728 H 0 0 0 0 0 0 -5.0175 6.7434 2.1240 C 0 0 2 0 0 0 -5.4144 6.4633 3.1001 H 0 0 0 0 0 0 -6.0722 7.5971 1.4080 C 0 0 0 0 0 0 -3.8708 7.5458 2.3437 O 0 0 0 0 0 0 -3.9157 5.6894 0.0198 C 0 0 0 0 0 0 -2.7423 6.1200 0.1379 O 0 0 0 0 0 0 1.8577 1.1932 5.4440 C 0 0 0 0 0 0 1.1831 1.6229 6.7617 C 0 0 0 0 0 0 3.0524 0.2827 5.8015 C 0 0 0 0 0 0 2.4144 2.4378 4.7248 C 0 0 0 0 0 0 -3.0669 -2.6213 -0.0611 H 0 0 0 0 0 0 -3.9687 -1.1262 0.1981 H 0 0 0 0 0 0 -2.9273 -1.2906 -1.2122 H 0 0 0 0 0 0 -0.9074 -1.3604 0.2697 H 0 0 0 0 0 0 -1.8187 0.1216 0.5180 H 0 0 0 0 0 0 0.1407 -2.4463 2.9268 H 0 0 0 0 0 0 1.8265 -1.4353 4.3826 H 0 0 0 0 0 0 -0.4706 2.2310 4.4508 H 0 0 0 0 0 0 -4.1349 -0.0359 2.7738 H 0 0 0 0 0 0 -2.7996 5.1004 1.6966 H 0 0 0 0 0 0 -6.9799 7.0211 1.2301 H 0 0 0 0 0 0 -6.3382 8.4710 2.0021 H 0 0 0 0 0 0 -5.7098 7.9474 0.4407 H 0 0 0 0 0 0 -3.2771 7.3201 1.6224 H 0 0 0 0 0 0 0.7571 0.7651 7.2830 H 0 0 0 0 0 0 1.8934 2.1003 7.4370 H 0 0 0 0 0 0 0.3749 2.3354 6.5949 H 0 0 0 0 0 0 3.5949 -0.0360 4.9106 H 0 0 0 0 0 0 3.7675 0.8023 6.4400 H 0 0 0 0 0 0 2.7317 -0.6084 6.3421 H 0 0 0 0 0 0 1.6359 3.1694 4.5063 H 0 0 0 0 0 0 3.1679 2.9458 5.3271 H 0 0 0 0 0 0 2.8782 2.1685 3.7752 H 0 0 0 0 0 0 -4.4950 5.3707 -1.0365 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03856735 > 16_S_15_22_18_17 > 18_S_21_16_20_19 > -39.6873 > 0.000123409 > 1 > 16_S_15_22_18_17 > 18_S_21_16_20_19 > 16_S_15_22_18_17 > 18_S_21_16_20_19 > ZINC03856735-357 $$$$ ZINC03856736 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -2.5108 -1.3114 -0.4764 C 0 0 0 0 0 0 -1.4389 -0.7270 0.4447 C 0 0 0 0 0 0 -1.5914 -1.3002 1.7352 O 0 0 0 0 0 0 -0.7874 -0.7211 2.6835 C 0 0 0 0 0 0 0.4182 -1.3665 3.0168 C 0 0 0 0 0 0 1.2942 -0.8075 3.9654 C 0 0 0 0 0 0 0.9772 0.4138 4.6060 C 0 0 0 0 0 0 -0.2444 1.0441 4.2723 C 0 0 0 0 0 0 -1.1362 0.4939 3.3254 C 0 0 0 0 0 0 -2.4046 1.1862 3.0491 C 0 0 0 0 0 0 -3.6239 0.6384 2.7247 C 0 0 0 0 0 0 -4.8602 1.8396 2.4747 S 0 0 0 0 0 0 -3.6632 3.0760 2.8201 C 0 0 0 0 0 0 -2.4595 2.5853 3.1078 N 0 0 0 0 0 0 -3.9674 4.4150 2.8200 N 0 0 0 0 0 0 -5.1586 5.2199 2.6487 C 0 0 2 0 0 0 -6.0408 4.6715 2.9794 H 0 0 0 0 0 0 -5.2965 5.6617 1.1699 C 0 0 2 0 0 0 -6.0798 6.4205 1.1224 H 0 0 0 0 0 0 -5.6568 4.5230 0.2070 C 0 0 0 0 0 0 -4.0921 6.2561 0.7191 O 0 0 0 0 0 0 -4.9366 6.4041 3.5966 C 0 0 0 0 0 0 -3.7585 6.8383 3.6319 O 0 0 0 0 0 0 1.9053 1.0707 5.6431 C 0 0 0 0 0 0 1.1654 1.1971 6.9894 C 0 0 0 0 0 0 3.1979 0.2629 5.8898 C 0 0 0 0 0 0 2.3146 2.4733 5.1513 C 0 0 0 0 0 0 -2.4230 -2.3957 -0.5410 H 0 0 0 0 0 0 -3.5088 -1.0743 -0.1070 H 0 0 0 0 0 0 -2.4222 -0.9035 -1.4832 H 0 0 0 0 0 0 -0.4443 -0.9512 0.0565 H 0 0 0 0 0 0 -1.5371 0.3596 0.4796 H 0 0 0 0 0 0 0.6752 -2.2958 2.5312 H 0 0 0 0 0 0 2.2080 -1.3381 4.1795 H 0 0 0 0 0 0 -0.5174 1.9730 4.7516 H 0 0 0 0 0 0 -3.8588 -0.4076 2.6172 H 0 0 0 0 0 0 -3.3056 5.0760 3.2370 H 0 0 0 0 0 0 -6.5655 4.0154 0.5288 H 0 0 0 0 0 0 -5.8219 4.9050 -0.7998 H 0 0 0 0 0 0 -4.8570 3.7850 0.1537 H 0 0 0 0 0 0 -3.7120 6.6478 1.5071 H 0 0 0 0 0 0 0.8406 0.2216 7.3529 H 0 0 0 0 0 0 1.8023 1.6396 7.7556 H 0 0 0 0 0 0 0.2782 1.8262 6.9122 H 0 0 0 0 0 0 3.7870 0.1594 4.9779 H 0 0 0 0 0 0 3.8352 0.7536 6.6261 H 0 0 0 0 0 0 2.9817 -0.7355 6.2714 H 0 0 0 0 0 0 1.4550 3.1330 5.0284 H 0 0 0 0 0 0 2.9917 2.9620 5.8522 H 0 0 0 0 0 0 2.8204 2.4200 4.1867 H 0 0 0 0 0 0 -5.9025 6.8117 4.2702 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03856736 > 16_R_15_22_18_17 > 18_S_21_16_20_19 > -42.5266 > 0.000166317 > 1 > 16_R_15_22_18_17 > 18_S_21_16_20_19 > 16_R_15_22_18_17 > 18_S_21_16_20_19 > ZINC03856736-358 $$$$ ZINC03856766 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -9.8541 -5.9135 -4.7879 C 0 0 0 0 0 0 -8.6902 -4.9251 -4.8744 C 0 0 0 0 0 0 -8.3687 -4.5102 -3.5559 O 0 0 0 0 0 0 -7.3273 -3.6263 -3.3559 C 0 0 0 0 0 0 -6.5840 -3.0872 -4.4366 C 0 0 0 0 0 0 -5.5278 -2.1887 -4.2149 C 0 0 0 0 0 0 -5.1860 -1.8009 -2.9073 C 0 0 0 0 0 0 -5.9225 -2.3365 -1.8299 C 0 0 0 0 0 0 -6.9952 -3.2474 -2.0217 C 0 0 0 0 0 0 -7.7727 -3.8075 -0.8008 C 0 0 0 0 0 0 -7.2482 -3.2681 0.5519 C 0 0 0 0 0 0 -9.2617 -3.4053 -0.8772 C 0 0 0 0 0 0 -7.6388 -5.3444 -0.7332 C 0 0 0 0 0 0 -4.0744 -0.8647 -2.6760 C 0 0 0 0 0 0 -3.0723 -0.5076 -3.5491 C 0 0 0 0 0 0 -1.9527 0.6372 -2.8609 S 0 0 0 0 0 0 -2.8942 0.5979 -1.3806 C 0 0 0 0 0 0 -3.9538 -0.2063 -1.4446 N 0 0 0 0 0 0 -2.5670 1.3364 -0.2661 N 0 0 0 0 0 0 -1.3529 2.0364 0.1099 C 0 0 1 0 0 0 -1.0417 2.6976 -0.6991 H 0 0 0 0 0 0 -1.6652 2.8555 1.3851 C 0 0 1 0 0 0 -0.7286 3.2630 1.7702 H 0 0 0 0 0 0 -2.6537 4.0069 1.1523 C 0 0 0 0 0 0 -2.2017 1.9867 2.3683 O 0 0 0 0 0 0 -0.2421 0.9972 0.3367 C 0 0 0 0 0 0 -0.3945 0.2419 1.3259 O 0 0 0 0 0 0 -9.5819 -6.7811 -4.1867 H 0 0 0 0 0 0 -10.7253 -5.4473 -4.3273 H 0 0 0 0 0 0 -10.1431 -6.2658 -5.7779 H 0 0 0 0 0 0 -8.9813 -4.0684 -5.4840 H 0 0 0 0 0 0 -7.8320 -5.4094 -5.3429 H 0 0 0 0 0 0 -6.8024 -3.3447 -5.4602 H 0 0 0 0 0 0 -4.9856 -1.7923 -5.0592 H 0 0 0 0 0 0 -5.6270 -2.0230 -0.8418 H 0 0 0 0 0 0 -7.3336 -2.1823 0.6164 H 0 0 0 0 0 0 -7.8119 -3.6765 1.3910 H 0 0 0 0 0 0 -6.2035 -3.5356 0.7177 H 0 0 0 0 0 0 -9.7717 -3.8271 -1.7408 H 0 0 0 0 0 0 -9.8100 -3.7420 0.0028 H 0 0 0 0 0 0 -9.3687 -2.3216 -0.9350 H 0 0 0 0 0 0 -6.5903 -5.6412 -0.6884 H 0 0 0 0 0 0 -8.1312 -5.7479 0.1517 H 0 0 0 0 0 0 -8.0807 -5.8474 -1.5909 H 0 0 0 0 0 0 -2.9047 -0.8604 -4.5514 H 0 0 0 0 0 0 -2.9721 0.9843 0.5895 H 0 0 0 0 0 0 -3.6199 3.6381 0.8078 H 0 0 0 0 0 0 -2.8189 4.5692 2.0708 H 0 0 0 0 0 0 -2.2725 4.6960 0.3993 H 0 0 0 0 0 0 -1.6202 1.2152 2.3115 H 0 0 0 0 0 0 0.6907 0.9564 -0.4911 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC03856766 > 20_S_19_26_22_21 > 22_R_25_20_24_23 > -45.3423 > 8.47467e-05 > 1 > 20_S_19_26_22_21 > 22_R_25_20_24_23 > 20_S_19_26_22_21 > 22_R_25_20_24_23 > ZINC03856766-359 $$$$ ZINC03856767 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 0.5352 -10.2078 -4.7599 C 0 0 0 0 0 0 0.5741 -8.6828 -4.8690 C 0 0 0 0 0 0 0.3376 -8.1451 -3.5772 O 0 0 0 0 0 0 0.3308 -6.7759 -3.4006 C 0 0 0 0 0 0 0.5381 -5.8800 -4.4800 C 0 0 0 0 0 0 0.5273 -4.4897 -4.2824 C 0 0 0 0 0 0 0.3112 -3.9549 -3.0000 C 0 0 0 0 0 0 0.1032 -4.8435 -1.9242 C 0 0 0 0 0 0 0.1077 -6.2538 -2.0924 C 0 0 0 0 0 0 -0.1254 -7.1867 -0.8739 C 0 0 0 0 0 0 -0.3462 -6.4138 0.4488 C 0 0 0 0 0 0 -1.3895 -8.0480 -1.0863 C 0 0 0 0 0 0 1.1039 -8.0926 -0.6438 C 0 0 0 0 0 0 0.2920 -2.4977 -2.7948 C 0 0 0 0 0 0 0.1651 -1.5087 -3.7437 C 0 0 0 0 0 0 0.1865 0.0927 -3.0564 S 0 0 0 0 0 0 0.3841 -0.6372 -1.4730 C 0 0 0 0 0 0 0.4152 -1.9674 -1.5040 N 0 0 0 0 0 0 0.4598 0.1103 -0.3222 N 0 0 0 0 0 0 0.1703 1.4890 -0.0022 C 0 0 2 0 0 0 -0.5020 1.9095 -0.7500 H 0 0 0 0 0 0 1.4743 2.3201 0.0986 C 0 0 1 0 0 0 2.0876 1.9229 0.9094 H 0 0 0 0 0 0 2.2954 2.3609 -1.1984 C 0 0 0 0 0 0 1.1446 3.6540 0.4202 O 0 0 0 0 0 0 -0.5919 1.3883 1.3350 C 0 0 0 0 0 0 -0.8471 0.2314 1.7559 O 0 0 0 0 0 0 1.2976 -10.5666 -4.0681 H 0 0 0 0 0 0 -0.4343 -10.5459 -4.3936 H 0 0 0 0 0 0 0.7118 -10.6745 -5.7287 H 0 0 0 0 0 0 -0.1918 -8.3457 -5.5692 H 0 0 0 0 0 0 1.5494 -8.3667 -5.2420 H 0 0 0 0 0 0 0.7114 -6.2320 -5.4840 H 0 0 0 0 0 0 0.6952 -3.8363 -5.1241 H 0 0 0 0 0 0 -0.0648 -4.3986 -0.9566 H 0 0 0 0 0 0 -1.2229 -5.7663 0.3999 H 0 0 0 0 0 0 -0.5062 -7.0925 1.2870 H 0 0 0 0 0 0 0.5154 -5.7963 0.7072 H 0 0 0 0 0 0 -1.3051 -8.7244 -1.9344 H 0 0 0 0 0 0 -1.5992 -8.6674 -0.2141 H 0 0 0 0 0 0 -2.2635 -7.4190 -1.2588 H 0 0 0 0 0 0 2.0051 -7.4952 -0.5014 H 0 0 0 0 0 0 0.9793 -8.7134 0.2436 H 0 0 0 0 0 0 1.2931 -8.7710 -1.4732 H 0 0 0 0 0 0 0.0450 -1.6211 -4.8070 H 0 0 0 0 0 0 0.0363 -0.3223 0.5225 H 0 0 0 0 0 0 1.7018 2.7505 -2.0249 H 0 0 0 0 0 0 3.1730 2.9963 -1.0835 H 0 0 0 0 0 0 2.6437 1.3654 -1.4720 H 0 0 0 0 0 0 0.4533 3.5626 1.0876 H 0 0 0 0 0 0 -0.8566 2.4615 1.9172 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC03856767 > 20_R_19_26_22_21 > 22_R_25_20_24_23 > -48.0406 > 3.74745e-05 > 1 > 20_R_19_26_22_21 > 22_R_25_20_24_23 > 20_R_19_26_22_21 > 22_R_25_20_24_23 > ZINC03856767-360 $$$$ ZINC03856768 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 12.3285 6.3277 4.7093 C 0 0 0 0 0 0 10.8617 5.9050 4.8039 C 0 0 0 0 0 0 10.3614 5.7610 3.4837 O 0 0 0 0 0 0 9.0554 5.3574 3.2911 C 0 0 0 0 0 0 8.1762 5.1205 4.3782 C 0 0 0 0 0 0 6.8501 4.7113 4.1641 C 0 0 0 0 0 0 6.3641 4.5256 2.8575 C 0 0 0 0 0 0 7.2363 4.7622 1.7738 C 0 0 0 0 0 0 8.5822 5.1769 1.9581 C 0 0 0 0 0 0 9.4999 5.4206 0.7302 C 0 0 0 0 0 0 8.7879 5.1653 -0.6202 C 0 0 0 0 0 0 9.9776 6.8887 0.6951 C 0 0 0 0 0 0 10.7134 4.4662 0.7646 C 0 0 0 0 0 0 4.9714 4.1036 2.6337 C 0 0 0 0 0 0 3.9321 4.0923 3.5366 C 0 0 0 0 0 0 2.4420 3.5104 2.8446 S 0 0 0 0 0 0 3.2848 3.2983 1.3212 C 0 0 0 0 0 0 4.5705 3.6381 1.3744 N 0 0 0 0 0 0 2.6591 2.8165 0.1975 N 0 0 0 0 0 0 1.3174 2.4330 -0.1848 C 0 0 1 0 0 0 0.9254 1.7040 0.5245 H 0 0 0 0 0 0 0.4209 3.7001 -0.2319 C 0 0 2 0 0 0 0.3767 4.1427 0.7626 H 0 0 0 0 0 0 -1.0195 3.4247 -0.6830 C 0 0 0 0 0 0 0.9869 4.6652 -1.0995 O 0 0 0 0 0 0 1.5262 1.7446 -1.5413 C 0 0 0 0 0 0 2.3744 2.2932 -2.2879 O 0 0 0 0 0 0 12.9139 5.5791 4.1750 H 0 0 0 0 0 0 12.4263 7.2727 4.1747 H 0 0 0 0 0 0 12.7646 6.4532 5.7001 H 0 0 0 0 0 0 10.2957 6.6640 5.3460 H 0 0 0 0 0 0 10.7862 4.9615 5.3466 H 0 0 0 0 0 0 8.4929 5.2443 5.4010 H 0 0 0 0 0 0 6.2107 4.5332 5.0143 H 0 0 0 0 0 0 6.8305 4.6141 0.7862 H 0 0 0 0 0 0 7.9287 5.8235 -0.7575 H 0 0 0 0 0 0 9.4550 5.3426 -1.4641 H 0 0 0 0 0 0 8.4410 4.1344 -0.7078 H 0 0 0 0 0 0 10.5932 7.1557 1.5517 H 0 0 0 0 0 0 10.5767 7.0902 -0.1931 H 0 0 0 0 0 0 9.1288 7.5731 0.6797 H 0 0 0 0 0 0 10.3881 3.4258 0.7987 H 0 0 0 0 0 0 11.3375 4.5848 -0.1213 H 0 0 0 0 0 0 11.3599 4.6313 1.6241 H 0 0 0 0 0 0 3.9458 4.3988 4.5678 H 0 0 0 0 0 0 3.1803 2.7276 -0.6808 H 0 0 0 0 0 0 -1.4929 2.6878 -0.0347 H 0 0 0 0 0 0 -1.6197 4.3336 -0.6566 H 0 0 0 0 0 0 -1.0502 3.0333 -1.7008 H 0 0 0 0 0 0 1.5153 4.1541 -1.7151 H 0 0 0 0 0 0 0.8981 0.6937 -1.7754 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC03856768 > 20_S_19_26_22_21 > 22_S_25_20_24_23 > -44.035 > 7.70793e-05 > 1 > 20_S_19_26_22_21 > 22_S_25_20_24_23 > 20_S_19_26_22_21 > 22_S_25_20_24_23 > ZINC03856768-361 $$$$ ZINC03856769 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 0.9423 3.5989 -0.0670 C 0 0 0 0 0 0 1.2798 2.1075 -0.0984 C 0 0 0 0 0 0 0.0619 1.3813 -0.0413 O 0 0 0 0 0 0 0.0927 0.0012 -0.0330 C 0 0 0 0 0 0 1.3098 -0.7217 -0.1158 C 0 0 0 0 0 0 1.3227 -2.1259 -0.1065 C 0 0 0 0 0 0 0.1195 -2.8480 -0.0173 C 0 0 0 0 0 0 -1.0931 -2.1319 0.0667 C 0 0 0 0 0 0 -1.1387 -0.7123 0.0604 C 0 0 0 0 0 0 -2.5004 0.0264 0.1558 C 0 0 0 0 0 0 -3.7079 -0.9373 0.2504 C 0 0 0 0 0 0 -2.5505 0.9063 1.4238 C 0 0 0 0 0 0 -2.7359 0.8906 -1.1021 C 0 0 0 0 0 0 0.1348 -4.3194 -0.0007 C 0 0 0 0 0 0 1.2021 -5.1525 0.2461 C 0 0 0 0 0 0 0.7742 -6.8401 0.1677 S 0 0 0 0 0 0 -0.8714 -6.3581 -0.2048 C 0 0 0 0 0 0 -1.0384 -5.0383 -0.2678 N 0 0 0 0 0 0 -1.8862 -7.2632 -0.4179 N 0 0 0 0 0 0 -1.9925 -8.6829 -0.1371 C 0 0 2 0 0 0 -1.1309 -9.2072 -0.5509 H 0 0 0 0 0 0 -3.2983 -9.1897 -0.7949 C 0 0 2 0 0 0 -3.4744 -10.2152 -0.4648 H 0 0 0 0 0 0 -3.2697 -9.1560 -2.3296 C 0 0 0 0 0 0 -4.3793 -8.3923 -0.3422 O 0 0 0 0 0 0 -1.9887 -8.8792 1.3882 C 0 0 0 0 0 0 -2.9938 -8.4425 1.9976 O 0 0 0 0 0 0 1.8464 4.2059 -0.1088 H 0 0 0 0 0 0 0.3124 3.8719 -0.9138 H 0 0 0 0 0 0 0.4050 3.8555 0.8461 H 0 0 0 0 0 0 1.9146 1.8573 0.7530 H 0 0 0 0 0 0 1.8213 1.8734 -1.0162 H 0 0 0 0 0 0 2.2625 -0.2229 -0.1898 H 0 0 0 0 0 0 2.2653 -2.6459 -0.1766 H 0 0 0 0 0 0 -1.9943 -2.7184 0.1420 H 0 0 0 0 0 0 -3.6522 -1.5717 1.1363 H 0 0 0 0 0 0 -4.6502 -0.3926 0.3154 H 0 0 0 0 0 0 -3.7803 -1.5844 -0.6250 H 0 0 0 0 0 0 -1.8091 1.7027 1.4178 H 0 0 0 0 0 0 -3.5224 1.3870 1.5360 H 0 0 0 0 0 0 -2.3759 0.3080 2.3187 H 0 0 0 0 0 0 -2.6933 0.2812 -2.0055 H 0 0 0 0 0 0 -3.7142 1.3708 -1.0768 H 0 0 0 0 0 0 -2.0024 1.6864 -1.2140 H 0 0 0 0 0 0 2.2144 -4.8837 0.4915 H 0 0 0 0 0 0 -2.8106 -6.8759 -0.2936 H 0 0 0 0 0 0 -4.1979 -9.5477 -2.7445 H 0 0 0 0 0 0 -3.1393 -8.1401 -2.7027 H 0 0 0 0 0 0 -2.4479 -9.7598 -2.7132 H 0 0 0 0 0 0 -4.2076 -8.3192 0.6074 H 0 0 0 0 0 0 -0.9834 -9.4115 1.9011 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC03856769 > 20_R_19_26_22_21 > 22_S_25_20_24_23 > -45.3423 > 6.33671e-05 > 1 > 20_R_19_26_22_21 > 22_S_25_20_24_23 > 20_R_19_26_22_21 > 22_S_25_20_24_23 > ZINC03856769-362 $$$$ ZINC03856796 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 2.0637 0.0469 8.0930 C 0 0 0 0 0 0 1.6042 -0.3744 6.6897 C 0 0 0 0 0 0 1.5584 0.7837 5.6719 C 0 0 1 0 0 0 0.9863 1.5959 6.1242 H 0 0 0 0 0 0 2.9525 1.3403 5.3378 C 0 0 0 0 0 0 0.8235 0.3679 4.4046 C 0 0 0 0 0 0 1.3210 -0.6691 3.5887 C 0 0 0 0 0 0 0.6352 -1.0360 2.4165 C 0 0 0 0 0 0 -0.5502 -0.3722 2.0428 C 0 0 0 0 0 0 -1.0733 0.6608 2.8640 C 0 0 0 0 0 0 -0.3711 1.0220 4.0358 C 0 0 0 0 0 0 -2.3315 1.3517 2.5410 C 0 0 0 0 0 0 -3.4471 0.8464 1.9145 C 0 0 0 0 0 0 -4.7097 2.0308 1.7218 S 0 0 0 0 0 0 -3.6703 3.1993 2.5179 C 0 0 0 0 0 0 -2.4925 2.7002 2.8868 N 0 0 0 0 0 0 -4.0585 4.4986 2.7362 N 0 0 0 0 0 0 -5.1922 5.3354 2.4083 C 0 0 2 0 0 0 -6.1128 4.8601 2.7475 H 0 0 0 0 0 0 -5.2218 5.5728 0.8739 C 0 0 1 0 0 0 -5.3525 4.6170 0.3677 H 0 0 0 0 0 0 -6.3517 6.5019 0.4111 C 0 0 0 0 0 0 -3.9877 6.1154 0.4408 O 0 0 0 0 0 0 -4.9449 6.5973 3.2476 C 0 0 0 0 0 0 -3.7462 6.9687 3.3042 O 0 0 0 0 0 0 -1.1643 -0.7553 0.8779 O 0 0 0 0 0 0 -0.8625 0.0933 -0.2206 C 0 0 0 0 0 0 -1.7435 -0.3108 -1.4036 C 0 0 0 0 0 0 1.9994 -0.7910 8.7873 H 0 0 0 0 0 0 3.0974 0.3918 8.0925 H 0 0 0 0 0 0 1.4403 0.8504 8.4869 H 0 0 0 0 0 0 0.6015 -0.7954 6.7796 H 0 0 0 0 0 0 2.2372 -1.1813 6.3195 H 0 0 0 0 0 0 2.8766 2.1583 4.6204 H 0 0 0 0 0 0 3.4501 1.7353 6.2227 H 0 0 0 0 0 0 3.5987 0.5779 4.9033 H 0 0 0 0 0 0 2.2322 -1.1830 3.8559 H 0 0 0 0 0 0 1.0233 -1.8258 1.7913 H 0 0 0 0 0 0 -0.7658 1.8136 4.6573 H 0 0 0 0 0 0 -3.5887 -0.1569 1.5484 H 0 0 0 0 0 0 -3.4096 5.1592 3.1765 H 0 0 0 0 0 0 -6.2460 7.5006 0.8371 H 0 0 0 0 0 0 -6.3592 6.6008 -0.6739 H 0 0 0 0 0 0 -7.3217 6.1146 0.7222 H 0 0 0 0 0 0 -3.6368 6.5601 1.2144 H 0 0 0 0 0 0 0.1916 -0.0047 -0.4840 H 0 0 0 0 0 0 -1.0393 1.1414 0.0278 H 0 0 0 0 0 0 -1.5350 0.3122 -2.2733 H 0 0 0 0 0 0 -1.5726 -1.3503 -1.6825 H 0 0 0 0 0 0 -2.7990 -0.1956 -1.1565 H 0 0 0 0 0 0 -5.9125 7.1157 3.8381 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 39 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03856796 > 3_R_6_2_5_4 > 18_R_17_24_20_19 > 20_R_23_18_22_21 > -37.4743 > 9.29046e-05 > 1 > 3_R_6_2_5_4 > 18_R_17_24_20_19 > 20_R_23_18_22_21 > 3_R_6_2_5_4 > 18_R_17_24_20_19 > 20_R_23_18_22_21 > ZINC03856796-363 $$$$ ZINC03856815 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 2.6842 -11.0248 4.8628 C 0 0 0 0 0 0 2.9471 -9.5270 4.6982 C 0 0 0 0 0 0 1.7284 -8.9015 4.3272 O 0 0 0 0 0 0 1.7156 -7.5364 4.1211 C 0 0 0 0 0 0 2.8668 -6.7210 4.2607 C 0 0 0 0 0 0 2.7998 -5.3327 4.0392 C 0 0 0 0 0 0 1.5847 -4.7206 3.6709 C 0 0 0 0 0 0 0.4385 -5.5315 3.5325 C 0 0 0 0 0 0 0.4901 -6.9265 3.7523 C 0 0 0 0 0 0 -0.7881 -7.7478 3.5859 C 0 0 0 0 0 0 -1.8655 -7.3213 4.5957 C 0 0 0 0 0 0 -1.3129 -7.6842 2.1426 C 0 0 0 0 0 0 1.5148 -3.2680 3.4463 C 0 0 0 0 0 0 2.4474 -2.3109 3.7762 C 0 0 0 0 0 0 1.9496 -0.7018 3.3285 S 0 0 0 0 0 0 0.4676 -1.3856 2.6856 C 0 0 0 0 0 0 0.3925 -2.7079 2.8228 N 0 0 0 0 0 0 -0.5180 -0.6073 2.1257 N 0 0 0 0 0 0 -0.8235 0.8071 2.1663 C 0 0 1 0 0 0 -0.2491 1.3041 2.9466 H 0 0 0 0 0 0 -0.5910 1.4588 0.7865 C 0 0 0 0 0 0 0.8798 1.4939 0.3159 C 0 0 0 0 0 0 1.7350 2.4470 1.1670 C 0 0 0 0 0 0 0.9671 1.8779 -1.1687 C 0 0 0 0 0 0 -2.3045 0.8514 2.5717 C 0 0 0 0 0 0 -2.9135 -0.2487 2.5715 O 0 0 0 0 0 0 3.5937 -11.5527 5.1489 H 0 0 0 0 0 0 1.9333 -11.2047 5.6324 H 0 0 0 0 0 0 2.3202 -11.4595 3.9318 H 0 0 0 0 0 0 3.7055 -9.3701 3.9296 H 0 0 0 0 0 0 3.3169 -9.1141 5.6380 H 0 0 0 0 0 0 3.8229 -7.1352 4.5376 H 0 0 0 0 0 0 3.6947 -4.7405 4.1480 H 0 0 0 0 0 0 -0.4993 -5.0719 3.2547 H 0 0 0 0 0 0 -0.5678 -8.7949 3.7903 H 0 0 0 0 0 0 -2.1754 -6.2866 4.4449 H 0 0 0 0 0 0 -2.7545 -7.9461 4.5102 H 0 0 0 0 0 0 -1.4962 -7.4101 5.6177 H 0 0 0 0 0 0 -0.5547 -8.0283 1.4387 H 0 0 0 0 0 0 -2.1926 -8.3150 2.0156 H 0 0 0 0 0 0 -1.5922 -6.6693 1.8576 H 0 0 0 0 0 0 3.3941 -2.4480 4.2683 H 0 0 0 0 0 0 -1.4872 -0.9578 2.2593 H 0 0 0 0 0 0 -0.9901 2.4744 0.8071 H 0 0 0 0 0 0 -1.1989 0.9250 0.0541 H 0 0 0 0 0 0 1.2910 0.4884 0.4127 H 0 0 0 0 0 0 1.3568 3.4682 1.1152 H 0 0 0 0 0 0 1.7349 2.1508 2.2154 H 0 0 0 0 0 0 2.7717 2.4534 0.8315 H 0 0 0 0 0 0 1.9991 1.8708 -1.5190 H 0 0 0 0 0 0 0.4058 1.1752 -1.7854 H 0 0 0 0 0 0 0.5578 2.8732 -1.3434 H 0 0 0 0 0 0 -2.7840 1.9589 2.8827 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC03856815 > 19_S_18_25_21_20 > -45.2485 > 8.22842e-05 > 1 > 19_S_18_25_21_20 > 19_S_18_25_21_20 > ZINC03856815-364 $$$$ ZINC03856837 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -6.7970 -1.1333 0.6303 C 0 0 0 0 0 0 -6.4455 0.3459 0.3587 C 0 0 0 0 0 0 -7.1841 1.2016 1.4068 C 0 0 0 0 0 0 -6.9643 0.6970 -1.0501 C 0 0 0 0 0 0 -4.9339 0.6283 0.4374 C 0 0 0 0 0 0 -3.9953 -0.3729 0.7590 C 0 0 0 0 0 0 -2.6189 -0.0904 0.8345 C 0 0 0 0 0 0 -2.1446 1.2235 0.5556 C 0 0 0 0 0 0 -3.0757 2.2652 0.2657 C 0 0 0 0 0 0 -4.4538 1.9340 0.2036 C 0 0 0 0 0 0 -2.6127 3.7281 0.0238 C 0 0 0 0 0 0 -3.7873 4.7043 -0.2297 C 0 0 0 0 0 0 -1.8668 4.2719 1.2622 C 0 0 0 0 0 0 -1.7072 3.8136 -1.2231 C 0 0 0 0 0 0 -0.8013 1.5282 0.5885 O 0 0 0 0 0 0 0.0606 0.7511 -0.2356 C 0 0 0 0 0 0 -1.7429 -1.2033 1.2125 C 0 0 0 0 0 0 -1.6335 -2.4200 0.5818 C 0 0 0 0 0 0 -0.4705 -3.4656 1.3476 S 0 0 0 0 0 0 -0.1807 -2.2027 2.5328 C 0 0 0 0 0 0 -0.9255 -1.1147 2.3452 N 0 0 0 0 0 0 0.7367 -2.3495 3.5451 N 0 0 0 0 0 0 1.7461 -3.3180 3.9218 C 0 0 1 0 0 0 1.2738 -4.2708 4.1614 H 0 0 0 0 0 0 2.8038 -3.5052 2.8125 C 0 0 0 0 0 0 3.1961 -2.2531 2.2738 O 0 0 0 0 0 0 2.3519 -2.7554 5.2132 C 0 0 0 0 0 0 2.3259 -1.5046 5.3217 O 0 0 0 0 0 0 -6.4917 -1.4423 1.6310 H 0 0 0 0 0 0 -7.8715 -1.3051 0.5610 H 0 0 0 0 0 0 -6.3206 -1.7996 -0.0899 H 0 0 0 0 0 0 -7.0510 2.2696 1.2360 H 0 0 0 0 0 0 -8.2568 1.0070 1.3981 H 0 0 0 0 0 0 -6.8196 0.9869 2.4123 H 0 0 0 0 0 0 -6.4415 0.1202 -1.8139 H 0 0 0 0 0 0 -8.0289 0.4828 -1.1478 H 0 0 0 0 0 0 -6.8281 1.7513 -1.2893 H 0 0 0 0 0 0 -4.3051 -1.3819 0.9794 H 0 0 0 0 0 0 -5.1877 2.6877 -0.0208 H 0 0 0 0 0 0 -4.4744 4.7362 0.6168 H 0 0 0 0 0 0 -3.4302 5.7234 -0.3814 H 0 0 0 0 0 0 -4.3528 4.4356 -1.1226 H 0 0 0 0 0 0 -0.9457 3.7325 1.4757 H 0 0 0 0 0 0 -1.5873 5.3177 1.1346 H 0 0 0 0 0 0 -2.4897 4.2042 2.1546 H 0 0 0 0 0 0 -2.2101 3.4090 -2.1018 H 0 0 0 0 0 0 -1.4324 4.8448 -1.4455 H 0 0 0 0 0 0 -0.7742 3.2685 -1.1025 H 0 0 0 0 0 0 0.5855 -0.0048 0.3483 H 0 0 0 0 0 0 0.8196 1.3997 -0.6720 H 0 0 0 0 0 0 -0.4676 0.2623 -1.0557 H 0 0 0 0 0 0 -2.1566 -2.7529 -0.2982 H 0 0 0 0 0 0 0.9350 -1.5636 4.1767 H 0 0 0 0 0 0 3.6789 -4.0124 3.2228 H 0 0 0 0 0 0 2.4200 -4.1353 2.0115 H 0 0 0 0 0 0 3.1219 -1.6459 3.0065 H 0 0 0 0 0 0 2.8001 -3.5651 6.0478 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 27 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03856837 > 23_S_22_27_25_24 > -26.2717 > 5.43311e-05 > 1 > 23_S_22_27_25_24 > 23_S_22_27_25_24 > ZINC03856837-365 $$$$ ZINC03856838 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -6.9561 -1.0328 0.5261 C 0 0 0 0 0 0 -6.5331 0.4254 0.2435 C 0 0 0 0 0 0 -7.2952 1.3325 1.2297 C 0 0 0 0 0 0 -6.9586 0.7626 -1.1995 C 0 0 0 0 0 0 -5.0183 0.6527 0.4010 C 0 0 0 0 0 0 -4.1378 -0.3762 0.7922 C 0 0 0 0 0 0 -2.7571 -0.1450 0.9358 C 0 0 0 0 0 0 -2.2176 1.1436 0.6556 C 0 0 0 0 0 0 -3.0909 2.2133 0.2957 C 0 0 0 0 0 0 -4.4758 1.9338 0.1675 C 0 0 0 0 0 0 -2.5586 3.6512 0.0462 C 0 0 0 0 0 0 -3.6791 4.6656 -0.2889 C 0 0 0 0 0 0 -1.8550 4.1958 1.3088 C 0 0 0 0 0 0 -1.5886 3.6718 -1.1541 C 0 0 0 0 0 0 -0.8669 1.3985 0.7545 O 0 0 0 0 0 0 0.0100 0.5735 -0.0081 C 0 0 0 0 0 0 -1.9447 -1.2821 1.3797 C 0 0 0 0 0 0 -1.8902 -2.5321 0.8099 C 0 0 0 0 0 0 -0.7694 -3.5879 1.6229 S 0 0 0 0 0 0 -0.4227 -2.2805 2.7442 C 0 0 0 0 0 0 -1.1355 -1.1789 2.5174 N 0 0 0 0 0 0 0.5181 -2.3860 3.7442 N 0 0 0 0 0 0 1.6401 -3.2938 3.8849 C 0 0 2 0 0 0 1.2926 -4.3197 3.7603 H 0 0 0 0 0 0 2.2572 -3.1212 5.2868 C 0 0 0 0 0 0 2.6219 -1.7648 5.4812 O 0 0 0 0 0 0 2.6411 -2.9879 2.7602 C 0 0 0 0 0 0 3.2101 -1.8730 2.8270 O 0 0 0 0 0 0 -6.7179 -1.3301 1.5483 H 0 0 0 0 0 0 -8.0309 -1.1658 0.4004 H 0 0 0 0 0 0 -6.4671 -1.7327 -0.1527 H 0 0 0 0 0 0 -7.1116 2.3905 1.0435 H 0 0 0 0 0 0 -8.3724 1.1781 1.1643 H 0 0 0 0 0 0 -6.9957 1.1281 2.2585 H 0 0 0 0 0 0 -6.4165 0.1489 -1.9200 H 0 0 0 0 0 0 -8.0235 0.5862 -1.3531 H 0 0 0 0 0 0 -6.7681 1.8051 -1.4533 H 0 0 0 0 0 0 -4.4979 -1.3681 1.0129 H 0 0 0 0 0 0 -5.1663 2.7093 -0.1126 H 0 0 0 0 0 0 -4.4070 4.7438 0.5197 H 0 0 0 0 0 0 -3.2745 5.6663 -0.4440 H 0 0 0 0 0 0 -4.2081 4.3978 -1.2042 H 0 0 0 0 0 0 -0.9670 3.6273 1.5797 H 0 0 0 0 0 0 -1.5287 5.2268 1.1723 H 0 0 0 0 0 0 -2.5237 4.1729 2.1697 H 0 0 0 0 0 0 -2.0616 3.2652 -2.0482 H 0 0 0 0 0 0 -1.2620 4.6858 -1.3853 H 0 0 0 0 0 0 -0.6852 3.0943 -0.9736 H 0 0 0 0 0 0 0.5028 -0.1666 0.6225 H 0 0 0 0 0 0 0.7955 1.1904 -0.4433 H 0 0 0 0 0 0 -0.4966 0.0592 -0.8262 H 0 0 0 0 0 0 -2.4145 -2.8830 -0.0621 H 0 0 0 0 0 0 0.8553 -1.4779 4.0317 H 0 0 0 0 0 0 1.5594 -3.4309 6.0644 H 0 0 0 0 0 0 3.1464 -3.7467 5.3768 H 0 0 0 0 0 0 3.0199 -1.5214 4.6343 H 0 0 0 0 0 0 2.7674 -3.8327 1.8511 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 27 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03856838 > 23_R_22_27_25_24 > -25.658 > 0.000103985 > 1 > 23_R_22_27_25_24 > 23_R_22_27_25_24 > ZINC03856838-366 $$$$ ZINC03856842 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 3.6958 0.3354 7.1887 C 0 0 0 0 0 0 2.7347 -0.1348 6.0802 C 0 0 0 0 0 0 1.5813 0.8356 5.6825 C 0 0 0 0 0 0 2.1882 2.1659 5.1837 C 0 0 0 0 0 0 0.6970 1.1057 6.9200 C 0 0 0 0 0 0 0.6953 0.2488 4.5620 C 0 0 0 0 0 0 0.9253 -1.0253 3.9871 C 0 0 0 0 0 0 0.0956 -1.5116 2.9599 C 0 0 0 0 0 0 -0.9785 -0.7418 2.4775 C 0 0 0 0 0 0 -1.2444 0.5276 3.0490 C 0 0 0 0 0 0 -0.3999 1.0035 4.0759 C 0 0 0 0 0 0 -2.3817 1.3529 2.6149 C 0 0 0 0 0 0 -3.6230 0.9377 2.1934 C 0 0 0 0 0 0 -4.6553 2.2596 1.7245 S 0 0 0 0 0 0 -3.3519 3.3605 2.1389 C 0 0 0 0 0 0 -2.2618 2.7496 2.6001 N 0 0 0 0 0 0 -3.4535 4.7256 1.9963 N 0 0 0 0 0 0 -4.3746 5.5443 1.2305 C 0 0 1 0 0 0 -5.4017 5.2554 1.4547 H 0 0 0 0 0 0 -4.1308 7.0199 1.6282 C 0 0 1 0 0 0 -4.7059 7.6568 0.9535 H 0 0 0 0 0 0 -4.5248 7.3414 3.0767 C 0 0 0 0 0 0 -2.7575 7.3241 1.4517 O 0 0 0 0 0 0 -4.1159 5.2873 -0.2637 C 0 0 0 0 0 0 -3.0104 5.6849 -0.7019 O 0 0 0 0 0 0 -1.7395 -1.2591 1.4601 O 0 0 0 0 0 0 -1.4239 -0.7174 0.1840 C 0 0 0 0 0 0 -2.4964 -1.1598 -0.8124 C 0 0 0 0 0 0 4.2249 1.2473 6.9149 H 0 0 0 0 0 0 3.1822 0.5082 8.1334 H 0 0 0 0 0 0 4.4537 -0.4255 7.3752 H 0 0 0 0 0 0 2.3080 -1.0852 6.4038 H 0 0 0 0 0 0 3.3397 -0.3515 5.1986 H 0 0 0 0 0 0 1.4221 2.8838 4.8906 H 0 0 0 0 0 0 2.7866 2.6594 5.9479 H 0 0 0 0 0 0 2.8255 2.0048 4.3137 H 0 0 0 0 0 0 0.2602 0.1816 7.2994 H 0 0 0 0 0 0 1.2555 1.5685 7.7321 H 0 0 0 0 0 0 -0.1264 1.7835 6.6959 H 0 0 0 0 0 0 1.7368 -1.6583 4.3070 H 0 0 0 0 0 0 0.2889 -2.4815 2.5270 H 0 0 0 0 0 0 -0.6126 1.9762 4.4936 H 0 0 0 0 0 0 -3.9770 -0.0757 2.1036 H 0 0 0 0 0 0 -2.5576 5.1895 1.9487 H 0 0 0 0 0 0 -3.9402 6.7562 3.7866 H 0 0 0 0 0 0 -4.3626 8.3956 3.2990 H 0 0 0 0 0 0 -5.5774 7.1187 3.2484 H 0 0 0 0 0 0 -2.5564 6.9188 0.5964 H 0 0 0 0 0 0 -0.4434 -1.0750 -0.1330 H 0 0 0 0 0 0 -1.3775 0.3728 0.2092 H 0 0 0 0 0 0 -2.2822 -0.7736 -1.8090 H 0 0 0 0 0 0 -2.5533 -2.2462 -0.8739 H 0 0 0 0 0 0 -3.4765 -0.7843 -0.5169 H 0 0 0 0 0 0 -4.9901 4.6713 -0.9064 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 42 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03856842 > 18_S_17_24_20_19 > 20_R_23_18_22_21 > -38.5613 > 5.39975e-05 > 1 > 18_S_17_24_20_19 > 20_R_23_18_22_21 > 18_S_17_24_20_19 > 20_R_23_18_22_21 > ZINC03856842-367 $$$$ ZINC03856843 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -10.0719 -3.7567 0.0586 C 0 0 0 0 0 0 -8.9866 -3.9767 1.1297 C 0 0 0 0 0 0 -7.7799 -2.9898 1.1301 C 0 0 0 0 0 0 -8.3021 -1.5512 1.3410 C 0 0 0 0 0 0 -7.0526 -3.0781 -0.2300 C 0 0 0 0 0 0 -6.7693 -3.3158 2.2516 C 0 0 0 0 0 0 -6.9421 -4.3942 3.1537 C 0 0 0 0 0 0 -5.9970 -4.6438 4.1657 C 0 0 0 0 0 0 -4.8612 -3.8256 4.3069 C 0 0 0 0 0 0 -4.6527 -2.7516 3.4061 C 0 0 0 0 0 0 -5.6129 -2.5120 2.3984 C 0 0 0 0 0 0 -3.4598 -1.8934 3.4787 C 0 0 0 0 0 0 -2.1851 -2.2338 3.8679 C 0 0 0 0 0 0 -1.0796 -0.8887 3.8153 S 0 0 0 0 0 0 -2.4028 0.1158 3.2497 C 0 0 0 0 0 0 -3.5526 -0.5422 3.1184 N 0 0 0 0 0 0 -2.2433 1.4506 2.9679 N 0 0 0 0 0 0 -1.1898 2.4370 3.0695 C 0 0 2 0 0 0 -0.2993 2.0814 2.5509 H 0 0 0 0 0 0 -0.8894 2.7070 4.5690 C 0 0 1 0 0 0 -0.5340 1.7874 5.0326 H 0 0 0 0 0 0 0.1747 3.7871 4.8041 C 0 0 0 0 0 0 -2.0747 3.0895 5.2424 O 0 0 0 0 0 0 -1.7655 3.6375 2.3045 C 0 0 0 0 0 0 -2.9906 3.8447 2.4892 O 0 0 0 0 0 0 -3.9864 -4.1018 5.3265 O 0 0 0 0 0 0 -4.1758 -3.2767 6.4671 C 0 0 0 0 0 0 -3.0347 -3.5382 7.4512 C 0 0 0 0 0 0 -10.5505 -2.7827 0.1519 H 0 0 0 0 0 0 -9.6774 -3.8483 -0.9524 H 0 0 0 0 0 0 -10.8572 -4.5056 0.1609 H 0 0 0 0 0 0 -8.6162 -4.9958 1.0101 H 0 0 0 0 0 0 -9.4800 -3.9387 2.1020 H 0 0 0 0 0 0 -7.4962 -0.8172 1.3492 H 0 0 0 0 0 0 -8.9837 -1.2392 0.5513 H 0 0 0 0 0 0 -8.8287 -1.4594 2.2913 H 0 0 0 0 0 0 -6.6782 -4.0860 -0.4109 H 0 0 0 0 0 0 -7.7015 -2.8092 -1.0621 H 0 0 0 0 0 0 -6.1993 -2.4023 -0.2838 H 0 0 0 0 0 0 -7.7951 -5.0509 3.1014 H 0 0 0 0 0 0 -6.1475 -5.4657 4.8493 H 0 0 0 0 0 0 -5.4429 -1.6856 1.7240 H 0 0 0 0 0 0 -1.8409 -3.2022 4.1912 H 0 0 0 0 0 0 -3.0489 2.0103 2.6697 H 0 0 0 0 0 0 -0.1462 4.7541 4.4143 H 0 0 0 0 0 0 0.3833 3.9080 5.8666 H 0 0 0 0 0 0 1.1070 3.5259 4.3039 H 0 0 0 0 0 0 -2.6284 3.4677 4.5570 H 0 0 0 0 0 0 -4.1904 -2.2199 6.1943 H 0 0 0 0 0 0 -5.1357 -3.5052 6.9326 H 0 0 0 0 0 0 -3.0095 -4.5851 7.7530 H 0 0 0 0 0 0 -2.0725 -3.2922 7.0015 H 0 0 0 0 0 0 -3.1486 -2.9295 8.3481 H 0 0 0 0 0 0 -1.0123 4.2681 1.5373 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 42 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03856843 > 18_R_17_24_20_19 > 20_R_23_18_22_21 > -37.237 > 0.000113941 > 1 > 18_R_17_24_20_19 > 20_R_23_18_22_21 > 18_R_17_24_20_19 > 20_R_23_18_22_21 > ZINC03856843-368 $$$$ ZINC03856844 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 2.8744 1.0941 7.4762 C 0 0 0 0 0 0 2.3271 0.6103 6.1198 C 0 0 0 0 0 0 0.9709 1.2154 5.6457 C 0 0 0 0 0 0 1.1140 2.7494 5.5278 C 0 0 0 0 0 0 -0.1240 0.8803 6.6826 C 0 0 0 0 0 0 0.5384 0.6544 4.2734 C 0 0 0 0 0 0 1.2984 -0.3035 3.5585 C 0 0 0 0 0 0 0.8651 -0.7752 2.3057 C 0 0 0 0 0 0 -0.3303 -0.3028 1.7330 C 0 0 0 0 0 0 -1.1208 0.6412 2.4347 C 0 0 0 0 0 0 -0.6699 1.1060 3.6901 C 0 0 0 0 0 0 -2.4001 1.1399 1.9043 C 0 0 0 0 0 0 -3.3064 0.4937 1.0952 C 0 0 0 0 0 0 -4.6882 1.4804 0.7011 S 0 0 0 0 0 0 -3.9934 2.7582 1.6775 C 0 0 0 0 0 0 -2.8205 2.4378 2.2216 N 0 0 0 0 0 0 -4.6167 3.9724 1.8253 N 0 0 0 0 0 0 -4.6020 4.9776 2.8597 C 0 0 1 0 0 0 -4.2568 4.5364 3.7950 H 0 0 0 0 0 0 -3.7157 6.1818 2.4555 C 0 0 2 0 0 0 -4.1103 6.6229 1.5387 H 0 0 0 0 0 0 -2.2348 5.8244 2.2637 C 0 0 0 0 0 0 -3.7803 7.1648 3.4667 O 0 0 0 0 0 0 -6.1008 5.3217 2.9968 C 0 0 0 0 0 0 -6.9051 4.6108 2.3377 O 0 0 0 0 0 0 -0.6890 -0.7785 0.4978 O 0 0 0 0 0 0 -0.3209 0.0894 -0.5640 C 0 0 0 0 0 0 -0.9178 -0.4524 -1.8637 C 0 0 0 0 0 0 3.8209 0.6005 7.6967 H 0 0 0 0 0 0 3.0681 2.1660 7.4830 H 0 0 0 0 0 0 2.1986 0.8639 8.2988 H 0 0 0 0 0 0 2.2347 -0.4751 6.1771 H 0 0 0 0 0 0 3.0924 0.8169 5.3703 H 0 0 0 0 0 0 0.1900 3.2259 5.1996 H 0 0 0 0 0 0 1.3688 3.2147 6.4786 H 0 0 0 0 0 0 1.8868 3.0184 4.8072 H 0 0 0 0 0 0 -0.2439 -0.1977 6.7937 H 0 0 0 0 0 0 0.0986 1.2939 7.6650 H 0 0 0 0 0 0 -1.0954 1.2854 6.3995 H 0 0 0 0 0 0 2.2259 -0.6970 3.9414 H 0 0 0 0 0 0 1.4596 -1.5007 1.7712 H 0 0 0 0 0 0 -1.2798 1.8292 4.2116 H 0 0 0 0 0 0 -3.2331 -0.5089 0.7076 H 0 0 0 0 0 0 -5.6525 3.9680 1.6938 H 0 0 0 0 0 0 -1.6427 6.7108 2.0395 H 0 0 0 0 0 0 -1.8265 5.3594 3.1609 H 0 0 0 0 0 0 -2.1067 5.1233 1.4397 H 0 0 0 0 0 0 -4.7119 7.1699 3.7188 H 0 0 0 0 0 0 0.7662 0.1406 -0.6404 H 0 0 0 0 0 0 -0.6833 1.1037 -0.3870 H 0 0 0 0 0 0 -0.6499 0.1818 -2.7086 H 0 0 0 0 0 0 -0.5578 -1.4603 -2.0693 H 0 0 0 0 0 0 -2.0058 -0.4879 -1.8044 H 0 0 0 0 0 0 -6.3987 6.3051 3.7066 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 42 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03856844 > 18_S_17_24_20_19 > 20_S_23_18_22_21 > -42.9341 > 7.75554e-05 > 1 > 18_S_17_24_20_19 > 20_S_23_18_22_21 > 18_S_17_24_20_19 > 20_S_23_18_22_21 > ZINC03856844-369 $$$$ ZINC03856845 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 3.5378 0.2212 7.4065 C 0 0 0 0 0 0 2.7454 -0.1471 6.1377 C 0 0 0 0 0 0 1.4791 0.7048 5.8199 C 0 0 0 0 0 0 1.8927 2.1838 5.6512 C 0 0 0 0 0 0 0.4786 0.5816 6.9905 C 0 0 0 0 0 0 0.7811 0.2380 4.5237 C 0 0 0 0 0 0 1.2541 -0.8443 3.7416 C 0 0 0 0 0 0 0.5868 -1.2257 2.5631 C 0 0 0 0 0 0 -0.5631 -0.5383 2.1330 C 0 0 0 0 0 0 -1.0694 0.5360 2.9060 C 0 0 0 0 0 0 -0.3857 0.9089 4.0841 C 0 0 0 0 0 0 -2.2935 1.2594 2.5282 C 0 0 0 0 0 0 -3.4125 0.7717 1.8941 C 0 0 0 0 0 0 -4.6295 1.9910 1.6368 S 0 0 0 0 0 0 -3.5629 3.1519 2.4084 C 0 0 0 0 0 0 -2.4123 2.6246 2.8212 N 0 0 0 0 0 0 -3.9139 4.4672 2.5880 N 0 0 0 0 0 0 -5.0849 5.2830 2.3444 C 0 0 2 0 0 0 -5.9905 4.6790 2.4054 H 0 0 0 0 0 0 -4.9713 5.9826 0.9664 C 0 0 2 0 0 0 -5.7619 6.7331 0.9095 H 0 0 0 0 0 0 -5.1081 5.0335 -0.2311 C 0 0 0 0 0 0 -3.7292 6.6552 0.8565 O 0 0 0 0 0 0 -5.0832 6.2788 3.5098 C 0 0 0 0 0 0 -3.9484 6.7066 3.8369 O 0 0 0 0 0 0 -1.1588 -0.9394 0.9645 O 0 0 0 0 0 0 -0.8001 -0.1381 -0.1520 C 0 0 0 0 0 0 -1.6648 -0.5506 -1.3440 C 0 0 0 0 0 0 4.3949 -0.4426 7.5196 H 0 0 0 0 0 0 3.9284 1.2373 7.3672 H 0 0 0 0 0 0 2.9383 0.1203 8.3103 H 0 0 0 0 0 0 2.4585 -1.1955 6.2288 H 0 0 0 0 0 0 3.4372 -0.0873 5.2962 H 0 0 0 0 0 0 1.0412 2.8267 5.4276 H 0 0 0 0 0 0 2.3470 2.5910 6.5531 H 0 0 0 0 0 0 2.6066 2.3020 4.8356 H 0 0 0 0 0 0 0.1729 -0.4543 7.1393 H 0 0 0 0 0 0 0.8958 0.9440 7.9288 H 0 0 0 0 0 0 -0.4268 1.1638 6.8198 H 0 0 0 0 0 0 2.1332 -1.4046 4.0152 H 0 0 0 0 0 0 0.9641 -2.0490 1.9755 H 0 0 0 0 0 0 -0.7816 1.7331 4.6592 H 0 0 0 0 0 0 -3.5834 -0.2391 1.5626 H 0 0 0 0 0 0 -3.3639 5.0464 3.2290 H 0 0 0 0 0 0 -6.0396 4.4711 -0.1764 H 0 0 0 0 0 0 -5.1039 5.5893 -1.1682 H 0 0 0 0 0 0 -4.2838 4.3217 -0.2651 H 0 0 0 0 0 0 -3.5127 6.9011 1.7573 H 0 0 0 0 0 0 0.2563 -0.2808 -0.3843 H 0 0 0 0 0 0 -0.9463 0.9229 0.0582 H 0 0 0 0 0 0 -1.5234 -1.6041 -1.5846 H 0 0 0 0 0 0 -2.7216 -0.3918 -1.1281 H 0 0 0 0 0 0 -1.4131 0.0356 -2.2277 H 0 0 0 0 0 0 -6.1696 6.5531 4.0552 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 42 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03856845 > 18_R_17_24_20_19 > 20_S_23_18_22_21 > -39.0114 > 0.000116905 > 1 > 18_R_17_24_20_19 > 20_S_23_18_22_21 > 18_R_17_24_20_19 > 20_S_23_18_22_21 > ZINC03856845-370 $$$$ ZINC03856899 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 1.0405 0.3559 0.2522 C 0 0 0 0 0 0 0.4149 1.2982 1.3108 C 0 0 0 0 0 0 0.0535 2.5990 0.5683 C 0 0 0 0 0 0 -0.8762 0.5941 1.7846 C 0 0 0 0 0 0 1.3620 1.5646 2.5175 C 0 0 0 0 0 0 2.7065 1.1231 2.4573 C 0 0 0 0 0 0 3.5837 1.2526 3.5479 C 0 0 0 0 0 0 3.0858 1.7785 4.7513 C 0 0 0 0 0 0 1.7473 2.2139 4.8873 C 0 0 0 0 0 0 0.9244 2.2107 3.7159 C 0 0 0 0 0 0 -0.2828 2.8586 3.7103 O 0 0 0 0 0 0 -0.1572 4.2563 3.4618 C 0 0 0 0 0 0 1.2832 2.6323 6.3115 C 0 0 0 0 0 0 1.7418 1.5768 7.3502 C 0 0 0 0 0 0 1.9198 3.9846 6.6866 C 0 0 0 0 0 0 -0.2501 2.7203 6.5009 C 0 0 0 0 0 0 4.9889 0.8255 3.4473 C 0 0 0 0 0 0 6.0356 1.1543 4.2785 C 0 0 0 0 0 0 7.5436 0.4339 3.7845 S 0 0 0 0 0 0 6.6950 -0.3089 2.4402 C 0 0 0 0 0 0 5.3948 -0.0232 2.4081 N 0 0 0 0 0 0 7.3225 -1.1047 1.5078 N 0 0 0 0 0 0 8.7272 -1.2663 1.1887 C 0 0 1 0 0 0 9.2962 -1.3941 2.1098 H 0 0 0 0 0 0 8.9038 -2.5081 0.2921 C 0 0 0 0 0 0 8.0950 -2.3795 -0.8658 O 0 0 0 0 0 0 9.2039 0.0230 0.5057 C 0 0 0 0 0 0 8.6964 0.2602 -0.6159 O 0 0 0 0 0 0 1.3476 -0.5954 0.6895 H 0 0 0 0 0 0 1.9097 0.8034 -0.2318 H 0 0 0 0 0 0 0.3348 0.1230 -0.5456 H 0 0 0 0 0 0 -0.4697 2.3898 -0.3650 H 0 0 0 0 0 0 -0.6129 3.2334 1.1445 H 0 0 0 0 0 0 0.9470 3.1734 0.3210 H 0 0 0 0 0 0 -0.6429 -0.3292 2.3161 H 0 0 0 0 0 0 -1.4753 1.2094 2.4528 H 0 0 0 0 0 0 -1.5207 0.3345 0.9446 H 0 0 0 0 0 0 3.1106 0.6752 1.5645 H 0 0 0 0 0 0 3.7576 1.8323 5.5906 H 0 0 0 0 0 0 0.1373 4.8062 4.3520 H 0 0 0 0 0 0 0.5778 4.4745 2.6852 H 0 0 0 0 0 0 -1.1179 4.6533 3.1350 H 0 0 0 0 0 0 2.8233 1.5126 7.4559 H 0 0 0 0 0 0 1.3624 1.8022 8.3473 H 0 0 0 0 0 0 1.3791 0.5833 7.0826 H 0 0 0 0 0 0 1.6364 4.7726 5.9914 H 0 0 0 0 0 0 1.6180 4.3045 7.6843 H 0 0 0 0 0 0 3.0087 3.9301 6.6790 H 0 0 0 0 0 0 -0.7437 1.8106 6.1565 H 0 0 0 0 0 0 -0.5159 2.8535 7.5497 H 0 0 0 0 0 0 -0.7008 3.5635 5.9859 H 0 0 0 0 0 0 6.0235 1.7961 5.1417 H 0 0 0 0 0 0 6.8348 -1.1071 0.6232 H 0 0 0 0 0 0 9.9482 -2.5972 -0.0102 H 0 0 0 0 0 0 8.6397 -3.4199 0.8273 H 0 0 0 0 0 0 8.2170 -1.4535 -1.1159 H 0 0 0 0 0 0 10.0071 0.7465 1.1279 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 27 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03856899 > 23_S_22_27_25_24 > -25.755 > 6.00624e-05 > 1 > 23_S_22_27_25_24 > 23_S_22_27_25_24 > ZINC03856899-371 $$$$ ZINC03856900 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -2.9266 4.3289 -4.0327 C 0 0 0 0 0 0 -2.2706 5.2503 -5.0913 C 0 0 0 0 0 0 -3.0556 6.5798 -5.0298 C 0 0 0 0 0 0 -2.5048 4.5721 -6.4548 C 0 0 0 0 0 0 -0.7573 5.4981 -4.8218 C 0 0 0 0 0 0 -0.0960 4.7411 -3.8239 C 0 0 0 0 0 0 1.2442 4.9781 -3.4739 C 0 0 0 0 0 0 1.9213 6.0435 -4.0890 C 0 0 0 0 0 0 1.3126 6.8544 -5.0747 C 0 0 0 0 0 0 0.0007 6.4912 -5.5180 C 0 0 0 0 0 0 -0.5386 7.0631 -6.6402 O 0 0 0 0 0 0 -0.1037 6.4356 -7.8437 C 0 0 0 0 0 0 2.1212 8.0862 -5.5723 C 0 0 0 0 0 0 2.7266 8.8473 -4.3648 C 0 0 0 0 0 0 3.2795 7.6150 -6.4728 C 0 0 0 0 0 0 1.2904 9.1533 -6.3245 C 0 0 0 0 0 0 1.9128 4.1621 -2.4483 C 0 0 0 0 0 0 3.0410 4.4682 -1.7216 C 0 0 0 0 0 0 3.4936 3.2018 -0.6128 S 0 0 0 0 0 0 2.1156 2.2757 -1.1784 C 0 0 0 0 0 0 1.4021 2.9016 -2.1119 N 0 0 0 0 0 0 1.8150 1.0298 -0.6835 N 0 0 0 0 0 0 2.3940 0.0892 0.2530 C 0 0 2 0 0 0 2.4447 0.5392 1.2446 H 0 0 0 0 0 0 3.7946 -0.3805 -0.1951 C 0 0 0 0 0 0 3.8077 -0.6787 -1.5814 O 0 0 0 0 0 0 1.3783 -1.0593 0.3107 C 0 0 0 0 0 0 0.6733 -1.2119 -0.7181 O 0 0 0 0 0 0 -2.7977 4.7187 -3.0219 H 0 0 0 0 0 0 -3.9997 4.2281 -4.1974 H 0 0 0 0 0 0 -2.5191 3.3172 -4.0613 H 0 0 0 0 0 0 -2.7685 7.2800 -5.8116 H 0 0 0 0 0 0 -4.1274 6.4159 -5.1431 H 0 0 0 0 0 0 -2.8999 7.0797 -4.0732 H 0 0 0 0 0 0 -1.8764 3.6879 -6.5686 H 0 0 0 0 0 0 -3.5414 4.2529 -6.5656 H 0 0 0 0 0 0 -2.3106 5.2394 -7.2886 H 0 0 0 0 0 0 -0.5986 3.9495 -3.2926 H 0 0 0 0 0 0 2.9393 6.2294 -3.7926 H 0 0 0 0 0 0 -0.0475 5.3499 -7.7488 H 0 0 0 0 0 0 -0.8050 6.6659 -8.6453 H 0 0 0 0 0 0 0.8760 6.7862 -8.1578 H 0 0 0 0 0 0 3.4728 8.2725 -3.8193 H 0 0 0 0 0 0 3.2321 9.7611 -4.6783 H 0 0 0 0 0 0 1.9492 9.1343 -3.6553 H 0 0 0 0 0 0 2.9202 7.0694 -7.3431 H 0 0 0 0 0 0 3.8709 8.4562 -6.8353 H 0 0 0 0 0 0 3.9567 6.9487 -5.9377 H 0 0 0 0 0 0 0.4066 9.4408 -5.7536 H 0 0 0 0 0 0 1.8696 10.0599 -6.5001 H 0 0 0 0 0 0 0.9647 8.8314 -7.3091 H 0 0 0 0 0 0 3.6344 5.3646 -1.7650 H 0 0 0 0 0 0 1.0342 0.4884 -1.0773 H 0 0 0 0 0 0 4.0800 -1.2702 0.3690 H 0 0 0 0 0 0 4.5444 0.3813 0.0138 H 0 0 0 0 0 0 2.9235 -0.9832 -1.7688 H 0 0 0 0 0 0 1.3150 -1.7288 1.3597 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 27 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03856900 > 23_R_22_27_25_24 > -27.353 > 0.000128009 > 1 > 23_R_22_27_25_24 > 23_R_22_27_25_24 > ZINC03856900-372 $$$$ ZINC03856914 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -1.1605 -3.6443 -0.0046 C 0 0 0 0 0 0 -2.3051 -4.0469 0.9137 C 0 0 0 0 0 0 -2.7936 -5.3686 0.8475 C 0 0 0 0 0 0 -3.8704 -5.8007 1.6622 C 0 0 0 0 0 0 -4.4627 -4.8750 2.5562 C 0 0 0 0 0 0 -3.9675 -3.5545 2.6219 C 0 0 0 0 0 0 -2.8911 -3.1275 1.8194 C 0 0 0 0 0 0 -2.4447 -1.7341 1.9442 C 0 0 0 0 0 0 -3.2316 -0.6071 1.9587 C 0 0 0 0 0 0 -2.3002 0.8575 2.1159 S 0 0 0 0 0 0 -0.8473 -0.1260 2.1830 C 0 0 0 0 0 0 -1.0873 -1.4327 2.1000 N 0 0 0 0 0 0 0.4096 0.4237 2.2727 N 0 0 0 0 0 0 0.9353 1.7340 1.9541 C 0 0 1 0 0 0 0.1799 2.3468 1.4646 H 0 0 0 0 0 0 1.4920 2.4225 3.2177 C 0 0 0 0 0 0 0.4369 2.7690 4.2916 C 0 0 0 0 0 0 1.1144 3.1761 5.6086 C 0 0 0 0 0 0 -0.5260 3.8714 3.8207 C 0 0 0 0 0 0 2.0408 1.4429 0.9283 C 0 0 0 0 0 0 2.3508 0.2338 0.7758 O 0 0 0 0 0 0 -5.6260 -5.2777 3.4618 C 0 0 0 0 0 0 -5.2404 -5.1822 4.9465 C 0 0 0 0 0 0 -6.8900 -4.4596 3.1526 C 0 0 0 0 0 0 -4.3760 -7.0849 1.6242 O 0 0 0 0 0 0 -3.7422 -8.0387 0.7850 C 0 0 0 0 0 0 -0.2309 -3.5684 0.5611 H 0 0 0 0 0 0 -1.0094 -4.3680 -0.8049 H 0 0 0 0 0 0 -1.3531 -2.6759 -0.4677 H 0 0 0 0 0 0 -2.3192 -6.0413 0.1510 H 0 0 0 0 0 0 -4.4099 -2.8519 3.3116 H 0 0 0 0 0 0 -4.3025 -0.5535 1.8637 H 0 0 0 0 0 0 1.1365 -0.1206 1.7650 H 0 0 0 0 0 0 2.2557 1.7729 3.6488 H 0 0 0 0 0 0 2.0196 3.3299 2.9186 H 0 0 0 0 0 0 -0.1482 1.8710 4.4941 H 0 0 0 0 0 0 1.7590 2.3773 5.9768 H 0 0 0 0 0 0 1.7307 4.0658 5.4766 H 0 0 0 0 0 0 0.3777 3.3873 6.3835 H 0 0 0 0 0 0 -1.0676 3.5685 2.9252 H 0 0 0 0 0 0 -1.2672 4.1014 4.5856 H 0 0 0 0 0 0 0.0116 4.7899 3.5842 H 0 0 0 0 0 0 -5.8784 -6.3207 3.2734 H 0 0 0 0 0 0 -6.0530 -5.5249 5.5870 H 0 0 0 0 0 0 -4.3692 -5.8028 5.1592 H 0 0 0 0 0 0 -4.9968 -4.1606 5.2384 H 0 0 0 0 0 0 -7.1757 -4.5716 2.1062 H 0 0 0 0 0 0 -7.7310 -4.7923 3.7609 H 0 0 0 0 0 0 -6.7432 -3.3968 3.3447 H 0 0 0 0 0 0 -3.8152 -7.7554 -0.2658 H 0 0 0 0 0 0 -2.6934 -8.1725 1.0537 H 0 0 0 0 0 0 -4.2367 -9.0029 0.9005 H 0 0 0 0 0 0 2.5294 2.4119 0.3158 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03856914 > 14_S_13_20_16_15 > -39.2173 > 5.45087e-05 > 1 > 14_S_13_20_16_15 > 14_S_13_20_16_15 > ZINC03856914-373 $$$$ ZINC03856915 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -0.5886 2.7253 -1.0526 C 0 0 0 0 0 0 0.2847 2.1153 0.0451 C 0 0 0 0 0 0 -0.4787 2.0611 1.2407 O 0 0 0 0 0 0 0.0964 1.5179 2.3726 C 0 0 0 0 0 0 1.4336 1.0481 2.4137 C 0 0 0 0 0 0 1.9840 0.5007 3.5914 C 0 0 0 0 0 0 1.1869 0.4053 4.7582 C 0 0 0 0 0 0 -0.1382 0.8805 4.7215 C 0 0 0 0 0 0 -0.6928 1.4329 3.5464 C 0 0 0 0 0 0 -2.1403 1.9226 3.5676 C 0 0 0 0 0 0 -3.1189 0.7697 3.8415 C 0 0 0 0 0 0 -2.3303 3.0745 4.5673 C 0 0 0 0 0 0 1.6933 -0.1473 6.0189 C 0 0 0 0 0 0 1.6496 0.4389 7.2608 C 0 0 0 0 0 0 2.3866 -0.5495 8.4923 S 0 0 0 0 0 0 2.7130 -1.7589 7.2609 C 0 0 0 0 0 0 2.2737 -1.4208 6.0503 N 0 0 0 0 0 0 3.3650 -2.9410 7.5280 N 0 0 0 0 0 0 4.2239 -3.3337 8.6294 C 0 0 1 0 0 0 3.7249 -3.1354 9.5782 H 0 0 0 0 0 0 4.5158 -4.8458 8.4782 C 0 0 1 0 0 0 5.2802 -5.1226 9.2066 H 0 0 0 0 0 0 3.2821 -5.7359 8.6851 C 0 0 0 0 0 0 5.0386 -5.0866 7.1826 O 0 0 0 0 0 0 5.5019 -2.4801 8.5672 C 0 0 0 0 0 0 6.2446 -2.6817 7.5770 O 0 0 0 0 0 0 3.4324 0.0354 3.5794 C 0 0 0 0 0 0 -1.4811 2.1218 -1.2185 H 0 0 0 0 0 0 -0.9090 3.7308 -0.7800 H 0 0 0 0 0 0 -0.0442 2.7883 -1.9946 H 0 0 0 0 0 0 0.6006 1.1139 -0.2518 H 0 0 0 0 0 0 1.1749 2.7296 0.1889 H 0 0 0 0 0 0 2.0684 1.1000 1.5437 H 0 0 0 0 0 0 -0.7396 0.8055 5.6148 H 0 0 0 0 0 0 -2.3958 2.3195 2.5856 H 0 0 0 0 0 0 -2.9576 0.3244 4.8234 H 0 0 0 0 0 0 -4.1527 1.1124 3.7991 H 0 0 0 0 0 0 -3.0026 -0.0196 3.0979 H 0 0 0 0 0 0 -1.6596 3.9022 4.3340 H 0 0 0 0 0 0 -3.3501 3.4580 4.5351 H 0 0 0 0 0 0 -2.1269 2.7614 5.5913 H 0 0 0 0 0 0 1.2577 1.4076 7.5185 H 0 0 0 0 0 0 3.7486 -3.3788 6.7026 H 0 0 0 0 0 0 3.5438 -6.7899 8.5975 H 0 0 0 0 0 0 2.8528 -5.5761 9.6737 H 0 0 0 0 0 0 2.5089 -5.5210 7.9473 H 0 0 0 0 0 0 5.6717 -4.3637 7.0689 H 0 0 0 0 0 0 3.4785 -1.0539 3.5547 H 0 0 0 0 0 0 3.9726 0.4168 2.7135 H 0 0 0 0 0 0 3.9588 0.3746 4.4726 H 0 0 0 0 0 0 5.6775 -1.6323 9.4655 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03856915 > 19_S_18_25_21_20 > 21_R_24_19_23_22 > -44.574 > 7.16956e-05 > 1 > 19_S_18_25_21_20 > 21_R_24_19_23_22 > 19_S_18_25_21_20 > 21_R_24_19_23_22 > ZINC03856915-374 $$$$ ZINC03856916 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -10.4206 -5.6252 3.0944 C 0 0 0 0 0 0 -9.2471 -4.8604 2.4799 C 0 0 0 0 0 0 -8.5046 -4.2657 3.5337 O 0 0 0 0 0 0 -7.3570 -3.5631 3.2239 C 0 0 0 0 0 0 -6.9275 -3.3278 1.8935 C 0 0 0 0 0 0 -5.7488 -2.6033 1.6183 C 0 0 0 0 0 0 -4.9656 -2.1054 2.6895 C 0 0 0 0 0 0 -5.3979 -2.3312 4.0113 C 0 0 0 0 0 0 -6.5790 -3.0519 4.2916 C 0 0 0 0 0 0 -6.9866 -3.2725 5.7479 C 0 0 0 0 0 0 -5.9443 -4.1146 6.5007 C 0 0 0 0 0 0 -7.2612 -1.9407 6.4643 C 0 0 0 0 0 0 -3.7305 -1.3375 2.4874 C 0 0 0 0 0 0 -3.3840 -0.1498 3.0866 C 0 0 0 0 0 0 -1.8232 0.4297 2.5724 S 0 0 0 0 0 0 -1.6824 -0.9914 1.5511 C 0 0 0 0 0 0 -2.7281 -1.8108 1.6328 N 0 0 0 0 0 0 -0.5879 -1.2170 0.7527 N 0 0 0 0 0 0 0.6079 -0.4994 0.3672 C 0 0 2 0 0 0 1.1683 -0.2089 1.2559 H 0 0 0 0 0 0 0.2054 0.7455 -0.4700 C 0 0 1 0 0 0 -0.3993 1.4100 0.1462 H 0 0 0 0 0 0 1.3995 1.5554 -0.9920 C 0 0 0 0 0 0 -0.5889 0.3527 -1.5745 O 0 0 0 0 0 0 1.4105 -1.5555 -0.4061 C 0 0 0 0 0 0 0.7262 -2.2925 -1.1588 O 0 0 0 0 0 0 -5.3567 -2.3699 0.1671 C 0 0 0 0 0 0 -10.0652 -6.4021 3.7714 H 0 0 0 0 0 0 -11.0668 -4.9554 3.6617 H 0 0 0 0 0 0 -11.0235 -6.1017 2.3216 H 0 0 0 0 0 0 -9.6245 -4.0944 1.8007 H 0 0 0 0 0 0 -8.6193 -5.5477 1.9105 H 0 0 0 0 0 0 -7.4946 -3.6963 1.0538 H 0 0 0 0 0 0 -4.7975 -1.9529 4.8246 H 0 0 0 0 0 0 -7.9185 -3.8365 5.7749 H 0 0 0 0 0 0 -4.9771 -3.6144 6.5514 H 0 0 0 0 0 0 -6.2658 -4.3182 7.5220 H 0 0 0 0 0 0 -5.7936 -5.0745 6.0054 H 0 0 0 0 0 0 -8.0334 -1.3742 5.9428 H 0 0 0 0 0 0 -7.6080 -2.1083 7.4840 H 0 0 0 0 0 0 -6.3695 -1.3162 6.5170 H 0 0 0 0 0 0 -3.9644 0.4238 3.7890 H 0 0 0 0 0 0 -0.5611 -2.0437 0.1470 H 0 0 0 0 0 0 2.0176 0.9633 -1.6683 H 0 0 0 0 0 0 1.0670 2.4409 -1.5326 H 0 0 0 0 0 0 2.0349 1.8806 -0.1685 H 0 0 0 0 0 0 -0.3258 -0.5532 -1.7478 H 0 0 0 0 0 0 -4.5231 -3.0179 -0.1065 H 0 0 0 0 0 0 -6.1823 -2.5769 -0.5131 H 0 0 0 0 0 0 -5.0483 -1.3360 0.0077 H 0 0 0 0 0 0 2.6371 -1.6367 -0.1999 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03856916 > 19_R_18_25_21_20 > 21_R_24_19_23_22 > -43.0164 > 6.08317e-05 > 1 > 19_R_18_25_21_20 > 21_R_24_19_23_22 > 19_R_18_25_21_20 > 21_R_24_19_23_22 > ZINC03856916-375 $$$$ ZINC03856917 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -0.5056 2.7413 -1.0280 C 0 0 0 0 0 0 0.3465 2.1529 0.0978 C 0 0 0 0 0 0 -0.4538 2.0792 1.2681 O 0 0 0 0 0 0 0.0940 1.5391 2.4148 C 0 0 0 0 0 0 1.4424 1.1096 2.5019 C 0 0 0 0 0 0 1.9647 0.5640 3.6932 C 0 0 0 0 0 0 1.1272 0.4292 4.8281 C 0 0 0 0 0 0 -0.2097 0.8648 4.7451 C 0 0 0 0 0 0 -0.7360 1.4153 3.5563 C 0 0 0 0 0 0 -2.1980 1.8595 3.5271 C 0 0 0 0 0 0 -3.1495 0.6728 3.7476 C 0 0 0 0 0 0 -2.4632 2.9909 4.5332 C 0 0 0 0 0 0 1.5996 -0.1229 6.1032 C 0 0 0 0 0 0 1.4499 0.4265 7.3541 C 0 0 0 0 0 0 2.1803 -0.5452 8.6028 S 0 0 0 0 0 0 2.6475 -1.7018 7.3665 C 0 0 0 0 0 0 2.2615 -1.3552 6.1411 N 0 0 0 0 0 0 3.3794 -2.8311 7.6473 N 0 0 0 0 0 0 4.2851 -3.1238 8.7361 C 0 0 1 0 0 0 4.1018 -2.4572 9.5786 H 0 0 0 0 0 0 4.0940 -4.6042 9.1574 C 0 0 2 0 0 0 3.0570 -4.7519 9.4600 H 0 0 0 0 0 0 4.9956 -5.0289 10.3239 C 0 0 0 0 0 0 4.3466 -5.4685 8.0637 O 0 0 0 0 0 0 5.6546 -2.7994 8.1289 C 0 0 0 0 0 0 5.8431 -3.2903 6.9888 O 0 0 0 0 0 0 3.4265 0.1428 3.7271 C 0 0 0 0 0 0 -0.8600 3.7384 -0.7664 H 0 0 0 0 0 0 0.0674 2.8182 -1.9518 H 0 0 0 0 0 0 -1.3768 2.1156 -1.2226 H 0 0 0 0 0 0 0.6970 1.1599 -0.1884 H 0 0 0 0 0 0 1.2157 2.7893 0.2703 H 0 0 0 0 0 0 2.1076 1.1914 1.6573 H 0 0 0 0 0 0 -0.8435 0.7592 5.6124 H 0 0 0 0 0 0 -2.4277 2.2619 2.5410 H 0 0 0 0 0 0 -3.0124 0.2187 4.7290 H 0 0 0 0 0 0 -4.1912 0.9836 3.6689 H 0 0 0 0 0 0 -2.9794 -0.1017 2.9989 H 0 0 0 0 0 0 -1.8105 3.8422 4.3369 H 0 0 0 0 0 0 -3.4926 3.3427 4.4655 H 0 0 0 0 0 0 -2.2902 2.6700 5.5603 H 0 0 0 0 0 0 0.9783 1.3602 7.6084 H 0 0 0 0 0 0 3.9998 -3.0520 6.8620 H 0 0 0 0 0 0 4.8240 -4.3970 11.1949 H 0 0 0 0 0 0 4.8021 -6.0615 10.6129 H 0 0 0 0 0 0 6.0509 -4.9469 10.0605 H 0 0 0 0 0 0 4.9643 -4.9834 7.5097 H 0 0 0 0 0 0 3.5075 -0.9443 3.6898 H 0 0 0 0 0 0 3.9853 0.5516 2.8857 H 0 0 0 0 0 0 3.9112 0.4853 4.6422 H 0 0 0 0 0 0 6.4151 -2.0324 8.7501 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03856917 > 19_S_18_25_21_20 > 21_S_24_19_23_22 > -42.2164 > 8.1585e-05 > 1 > 19_S_18_25_21_20 > 21_S_24_19_23_22 > 19_S_18_25_21_20 > 21_S_24_19_23_22 > ZINC03856917-376 $$$$ ZINC03856918 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 7.1057 -6.2712 7.8305 C 0 0 0 0 0 0 6.2483 -5.3051 7.0114 C 0 0 0 0 0 0 5.7791 -5.9938 5.8623 O 0 0 0 0 0 0 4.9283 -5.3377 4.9949 C 0 0 0 0 0 0 4.5739 -3.9726 5.1410 C 0 0 0 0 0 0 3.7020 -3.3380 4.2314 C 0 0 0 0 0 0 3.1574 -4.0760 3.1513 C 0 0 0 0 0 0 3.5165 -5.4297 3.0014 C 0 0 0 0 0 0 4.3913 -6.0685 3.9067 C 0 0 0 0 0 0 4.7305 -7.5435 3.6950 C 0 0 0 0 0 0 3.4806 -8.4294 3.8177 C 0 0 0 0 0 0 5.4532 -7.7692 2.3574 C 0 0 0 0 0 0 2.2498 -3.4889 2.1579 C 0 0 0 0 0 0 2.3571 -3.5676 0.7902 C 0 0 0 0 0 0 1.0564 -2.7508 -0.0324 S 0 0 0 0 0 0 0.3871 -2.3345 1.5371 C 0 0 0 0 0 0 1.1114 -2.7805 2.5621 N 0 0 0 0 0 0 -0.7711 -1.6059 1.6864 N 0 0 0 0 0 0 -1.8191 -1.2501 0.7481 C 0 0 2 0 0 0 -1.3792 -0.8160 -0.1501 H 0 0 0 0 0 0 -2.7406 -0.2218 1.4466 C 0 0 2 0 0 0 -3.6168 -0.0609 0.8156 H 0 0 0 0 0 0 -2.0639 1.1294 1.7171 C 0 0 0 0 0 0 -3.1832 -0.7639 2.6793 O 0 0 0 0 0 0 -2.5670 -2.5320 0.3458 C 0 0 0 0 0 0 -3.2391 -3.0789 1.2520 O 0 0 0 0 0 0 3.3765 -1.8667 4.4344 C 0 0 0 0 0 0 6.5236 -7.1395 8.1397 H 0 0 0 0 0 0 7.9550 -6.6272 7.2472 H 0 0 0 0 0 0 7.4913 -5.7871 8.7276 H 0 0 0 0 0 0 6.8472 -4.4412 6.7191 H 0 0 0 0 0 0 5.4100 -4.9556 7.6163 H 0 0 0 0 0 0 4.9654 -3.3823 5.9536 H 0 0 0 0 0 0 3.0948 -5.9886 2.1794 H 0 0 0 0 0 0 5.4172 -7.8664 4.4768 H 0 0 0 0 0 0 2.7408 -8.1972 3.0513 H 0 0 0 0 0 0 3.7347 -9.4850 3.7227 H 0 0 0 0 0 0 3.0032 -8.2915 4.7885 H 0 0 0 0 0 0 6.3603 -7.1666 2.3019 H 0 0 0 0 0 0 5.7434 -8.8133 2.2398 H 0 0 0 0 0 0 4.8252 -7.5035 1.5070 H 0 0 0 0 0 0 3.1224 -4.0613 0.2164 H 0 0 0 0 0 0 -1.2191 -1.7355 2.5823 H 0 0 0 0 0 0 -1.7099 1.5760 0.7885 H 0 0 0 0 0 0 -2.7599 1.8266 2.1825 H 0 0 0 0 0 0 -1.2070 1.0187 2.3816 H 0 0 0 0 0 0 -3.4158 -1.6728 2.4419 H 0 0 0 0 0 0 2.3652 -1.7575 4.8276 H 0 0 0 0 0 0 4.0650 -1.3938 5.1340 H 0 0 0 0 0 0 3.4354 -1.3224 3.4913 H 0 0 0 0 0 0 -2.4177 -2.9477 -0.8211 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03856918 > 19_R_18_25_21_20 > 21_S_24_19_23_22 > -43.8491 > 4.50533e-05 > 1 > 19_R_18_25_21_20 > 21_S_24_19_23_22 > 19_R_18_25_21_20 > 21_S_24_19_23_22 > ZINC03856918-377 $$$$ ZINC03856952 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.0134 0.2941 0.2585 C 0 0 0 0 0 0 -3.8461 -0.6938 0.2868 C 0 0 0 0 0 0 -2.6361 0.0487 0.2893 O 0 0 0 0 0 0 -1.4357 -0.6369 0.2732 C 0 0 0 0 0 0 -1.3490 -2.0483 0.3208 C 0 0 0 0 0 0 -0.1030 -2.6989 0.2993 C 0 0 0 0 0 0 1.0964 -1.9490 0.2482 C 0 0 0 0 0 0 1.0283 -0.5311 0.1951 C 0 0 0 0 0 0 -0.2386 0.1166 0.2094 C 0 0 0 0 0 0 -0.3019 1.5286 0.1615 C 0 0 0 0 0 0 0.8730 2.2995 0.0992 C 0 0 0 0 0 0 2.1259 1.6638 0.0850 C 0 0 0 0 0 0 2.2025 0.2601 0.1346 C 0 0 0 0 0 0 2.3791 -2.6616 0.2722 C 0 0 0 0 0 0 2.9359 -3.3485 1.3240 C 0 0 0 0 0 0 4.4584 -4.0851 0.9077 S 0 0 0 0 0 0 4.2805 -3.4331 -0.7131 C 0 0 0 0 0 0 3.1686 -2.7197 -0.8824 N 0 0 0 0 0 0 5.2210 -3.6503 -1.6909 N 0 0 0 0 0 0 6.5177 -4.2795 -1.7996 C 0 0 1 0 0 0 7.1617 -3.9328 -0.9919 H 0 0 0 0 0 0 6.4132 -5.8115 -1.7901 C 0 0 0 0 0 0 7.0865 -3.7589 -3.1287 C 0 0 0 0 0 0 6.3178 -3.0502 -3.8271 O 0 0 0 0 0 0 -0.0879 -4.0706 0.3505 O 0 0 0 0 0 0 0.1474 -4.6952 -0.9062 C 0 0 0 0 0 0 0.9095 -6.0001 -0.6694 C 0 0 0 0 0 0 -5.9689 -0.2300 0.2555 H 0 0 0 0 0 0 -4.9903 0.9485 1.1299 H 0 0 0 0 0 0 -4.9701 0.9206 -0.6326 H 0 0 0 0 0 0 -3.8940 -1.3431 -0.5889 H 0 0 0 0 0 0 -3.9134 -1.3153 1.1811 H 0 0 0 0 0 0 -2.2290 -2.6687 0.3714 H 0 0 0 0 0 0 -1.2570 2.0325 0.1689 H 0 0 0 0 0 0 0.8125 3.3770 0.0571 H 0 0 0 0 0 0 3.0328 2.2483 0.0286 H 0 0 0 0 0 0 3.1812 -0.1979 0.1115 H 0 0 0 0 0 0 2.5283 -3.4725 2.3130 H 0 0 0 0 0 0 5.1801 -3.1412 -2.5915 H 0 0 0 0 0 0 5.9857 -6.1776 -0.8584 H 0 0 0 0 0 0 5.7946 -6.1653 -2.6153 H 0 0 0 0 0 0 7.4011 -6.2584 -1.9063 H 0 0 0 0 0 0 -0.8105 -4.8983 -1.3857 H 0 0 0 0 0 0 0.7153 -4.0607 -1.5898 H 0 0 0 0 0 0 1.8780 -5.8033 -0.2086 H 0 0 0 0 0 0 0.3528 -6.6692 -0.0140 H 0 0 0 0 0 0 1.0925 -6.5192 -1.6101 H 0 0 0 0 0 0 8.2592 -4.0725 -3.4121 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M CHG 1 48 -1 M END > ZINC03856952 > 20_S_19_23_22_21 > -22.8065 > 0.000102853 > 1 > 20_S_19_23_22_21 > 20_S_19_23_22_21 > ZINC03856952-378 $$$$ ZINC03856953 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.0668 0.2014 0.0568 C 0 0 0 0 0 0 -3.8748 -0.7517 0.1578 C 0 0 0 0 0 0 -2.6866 0.0248 0.1865 O 0 0 0 0 0 0 -1.4684 -0.6273 0.2301 C 0 0 0 0 0 0 -1.3453 -2.0338 0.3239 C 0 0 0 0 0 0 -0.0822 -2.6499 0.3630 C 0 0 0 0 0 0 1.0970 -1.8681 0.3277 C 0 0 0 0 0 0 0.9928 -0.4554 0.2275 C 0 0 0 0 0 0 -0.2905 0.1571 0.1815 C 0 0 0 0 0 0 -0.3893 1.5647 0.0877 C 0 0 0 0 0 0 0.7665 2.3651 0.0383 C 0 0 0 0 0 0 2.0356 1.7636 0.0823 C 0 0 0 0 0 0 2.1475 0.3645 0.1776 C 0 0 0 0 0 0 2.3974 -2.5410 0.4138 C 0 0 0 0 0 0 2.9687 -3.1237 1.5194 C 0 0 0 0 0 0 4.5091 -3.8558 1.1648 S 0 0 0 0 0 0 4.3220 -3.3372 -0.5025 C 0 0 0 0 0 0 3.1936 -2.6676 -0.7302 N 0 0 0 0 0 0 5.2531 -3.6408 -1.4657 N 0 0 0 0 0 0 6.4020 -4.5118 -1.5617 C 0 0 2 0 0 0 6.2182 -5.4249 -0.9960 H 0 0 0 0 0 0 7.6817 -3.8218 -1.0701 C 0 0 0 0 0 0 6.4812 -4.8793 -3.0513 C 0 0 0 0 0 0 5.6556 -4.3120 -3.8111 O 0 0 0 0 0 0 -0.0314 -4.0184 0.4585 O 0 0 0 0 0 0 0.2615 -4.6764 -0.7693 C 0 0 0 0 0 0 1.0912 -5.9266 -0.4716 C 0 0 0 0 0 0 -5.0961 0.8793 0.9100 H 0 0 0 0 0 0 -5.0056 0.8048 -0.8491 H 0 0 0 0 0 0 -6.0066 -0.3498 0.0314 H 0 0 0 0 0 0 -3.8704 -1.4254 -0.7007 H 0 0 0 0 0 0 -3.9604 -1.3507 1.0657 H 0 0 0 0 0 0 -2.2093 -2.6771 0.3654 H 0 0 0 0 0 0 -1.3573 2.0420 0.0495 H 0 0 0 0 0 0 0.6785 3.4387 -0.0387 H 0 0 0 0 0 0 2.9277 2.3712 0.0364 H 0 0 0 0 0 0 3.1373 -0.0691 0.1984 H 0 0 0 0 0 0 2.5601 -3.1799 2.5141 H 0 0 0 0 0 0 4.9921 -3.5781 -2.4665 H 0 0 0 0 0 0 7.8918 -2.9266 -1.6561 H 0 0 0 0 0 0 7.6016 -3.5361 -0.0225 H 0 0 0 0 0 0 8.5365 -4.4906 -1.1748 H 0 0 0 0 0 0 -0.6749 -4.9518 -1.2550 H 0 0 0 0 0 0 0.8037 -4.0374 -1.4694 H 0 0 0 0 0 0 2.0384 -5.6597 -0.0022 H 0 0 0 0 0 0 0.5608 -6.6035 0.1972 H 0 0 0 0 0 0 1.3222 -6.4667 -1.3900 H 0 0 0 0 0 0 7.3428 -5.7135 -3.3912 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M CHG 1 48 -1 M END > ZINC03856953 > 20_R_19_23_22_21 > -22.9455 > 0.000124887 > 1 > 20_R_19_23_22_21 > 20_R_19_23_22_21 > ZINC03856953-379 $$$$ ZINC03856958 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.4450 -2.7963 -3.8631 C 0 0 0 0 0 0 7.7293 -3.1058 -2.5398 C 0 0 0 0 0 0 7.7313 -4.6196 -2.2705 C 0 0 0 0 0 0 8.3607 -2.3089 -1.3766 C 0 0 0 0 0 0 7.5499 -2.3159 -0.0636 C 0 0 1 0 0 0 7.3856 -3.3295 0.2991 H 0 0 0 0 0 0 8.2597 -1.5299 1.0486 C 0 0 0 0 0 0 7.7292 -0.4401 1.3829 O 0 0 0 0 0 0 6.2922 -1.6195 -0.2332 N 0 0 0 0 0 0 4.9788 -2.0243 -0.1854 C 0 0 0 0 0 0 3.9478 -1.2032 0.0065 N 0 0 0 0 0 0 2.7186 -1.8723 0.0726 C 0 0 0 0 0 0 2.8558 -3.2295 -0.0985 C 0 0 0 0 0 0 4.5144 -3.7124 -0.3216 S 0 0 0 0 0 0 1.4753 -1.1162 0.2884 C 0 0 0 0 0 0 1.2417 -0.3895 1.4888 C 0 0 0 0 0 0 2.1943 -0.3673 2.5391 C 0 0 0 0 0 0 1.9543 0.3556 3.7214 C 0 0 0 0 0 0 0.7527 1.0656 3.8782 C 0 0 0 0 0 0 -0.2063 1.0496 2.8498 C 0 0 0 0 0 0 0.0251 0.3278 1.6555 C 0 0 0 0 0 0 -0.9583 0.3253 0.6392 C 0 0 0 0 0 0 -0.7146 -0.4108 -0.5440 C 0 0 0 0 0 0 0.4906 -1.1283 -0.7295 C 0 0 0 0 0 0 0.7440 -1.8653 -1.8699 O 0 0 0 0 0 0 0.0383 -1.5349 -3.0563 C 0 0 0 0 0 0 -2.1221 1.0383 0.8607 O 0 0 0 0 0 0 -3.0736 1.1363 -0.1882 C 0 0 0 0 0 0 9.4957 -3.0841 -3.8199 H 0 0 0 0 0 0 7.9833 -3.3266 -4.6957 H 0 0 0 0 0 0 8.4017 -1.7301 -4.0878 H 0 0 0 0 0 0 6.6936 -2.7817 -2.6501 H 0 0 0 0 0 0 7.1686 -4.8626 -1.3698 H 0 0 0 0 0 0 7.2763 -5.1679 -3.0949 H 0 0 0 0 0 0 8.7460 -4.9945 -2.1344 H 0 0 0 0 0 0 8.5062 -1.2704 -1.6786 H 0 0 0 0 0 0 9.3615 -2.6934 -1.1727 H 0 0 0 0 0 0 6.5108 -0.8100 0.3811 H 0 0 0 0 0 0 2.0730 -3.9683 -0.1076 H 0 0 0 0 0 0 3.1339 -0.8948 2.4551 H 0 0 0 0 0 0 2.7017 0.3666 4.5018 H 0 0 0 0 0 0 0.5692 1.6244 4.7839 H 0 0 0 0 0 0 -1.1244 1.6014 2.9862 H 0 0 0 0 0 0 -1.4625 -0.4395 -1.3168 H 0 0 0 0 0 0 0.5070 -2.0378 -3.9020 H 0 0 0 0 0 0 -0.9981 -1.8703 -3.0078 H 0 0 0 0 0 0 0.0645 -0.4624 -3.2551 H 0 0 0 0 0 0 -2.6372 1.5806 -1.0839 H 0 0 0 0 0 0 -3.4967 0.1615 -0.4341 H 0 0 0 0 0 0 -3.8938 1.7790 0.1312 H 0 0 0 0 0 0 9.2867 -2.0322 1.5448 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 51 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03856958 > 5_S_9_7_4_6 > -13.848 > 5.61416e-05 > 1 > 5_S_9_7_4_6 > 5_S_9_7_4_6 > ZINC03856958-380 $$$$ ZINC03856959 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.6123 -4.1538 1.9823 C 0 0 0 0 0 0 8.3596 -2.6954 1.5660 C 0 0 0 0 0 0 9.4060 -1.7677 2.2011 C 0 0 0 0 0 0 8.3376 -2.5251 0.0306 C 0 0 0 0 0 0 7.1467 -3.1982 -0.6828 C 0 0 2 0 0 0 7.1209 -4.2699 -0.4914 H 0 0 0 0 0 0 7.2021 -2.9950 -2.2039 C 0 0 0 0 0 0 6.3440 -2.2146 -2.6891 O 0 0 0 0 0 0 5.8990 -2.5734 -0.2983 N 0 0 0 0 0 0 4.7694 -3.0571 0.3176 C 0 0 0 0 0 0 3.5699 -2.4845 0.2351 N 0 0 0 0 0 0 2.5741 -3.2055 0.9043 C 0 0 0 0 0 0 3.0633 -4.3386 1.5083 C 0 0 0 0 0 0 4.7746 -4.5431 1.2542 S 0 0 0 0 0 0 1.1847 -2.7346 0.8723 C 0 0 0 0 0 0 0.7760 -1.5642 1.5676 C 0 0 0 0 0 0 1.7008 -0.7875 2.3096 C 0 0 0 0 0 0 1.2874 0.3679 2.9974 C 0 0 0 0 0 0 -0.0598 0.7642 2.9576 C 0 0 0 0 0 0 -0.9912 0.0029 2.2286 C 0 0 0 0 0 0 -0.5879 -1.1599 1.5320 C 0 0 0 0 0 0 -1.5460 -1.9107 0.8090 C 0 0 0 0 0 0 -1.1216 -3.0729 0.1235 C 0 0 0 0 0 0 0.2245 -3.4787 0.1449 C 0 0 0 0 0 0 0.5600 -4.6222 -0.5360 O 0 0 0 0 0 0 1.1590 -4.3781 -1.8025 C 0 0 0 0 0 0 -2.8570 -1.4724 0.8135 O 0 0 0 0 0 0 -3.8076 -2.1729 0.0251 C 0 0 0 0 0 0 9.5673 -4.5137 1.5987 H 0 0 0 0 0 0 8.6229 -4.2587 3.0668 H 0 0 0 0 0 0 7.8351 -4.8150 1.6005 H 0 0 0 0 0 0 7.3851 -2.3963 1.9542 H 0 0 0 0 0 0 9.2026 -0.7254 1.9533 H 0 0 0 0 0 0 9.4033 -1.8537 3.2876 H 0 0 0 0 0 0 10.4096 -2.0035 1.8461 H 0 0 0 0 0 0 9.2649 -2.9142 -0.3933 H 0 0 0 0 0 0 8.3275 -1.4633 -0.2212 H 0 0 0 0 0 0 5.7026 -2.1362 -1.2222 H 0 0 0 0 0 0 2.5090 -5.0734 2.0672 H 0 0 0 0 0 0 2.7458 -1.0594 2.3532 H 0 0 0 0 0 0 2.0103 0.9509 3.5493 H 0 0 0 0 0 0 -0.3787 1.6529 3.4818 H 0 0 0 0 0 0 -2.0227 0.3217 2.2066 H 0 0 0 0 0 0 -1.8112 -3.6827 -0.4376 H 0 0 0 0 0 0 1.2838 -5.3213 -2.3337 H 0 0 0 0 0 0 0.5355 -3.7279 -2.4177 H 0 0 0 0 0 0 2.1446 -3.9220 -1.7103 H 0 0 0 0 0 0 -3.5272 -2.1766 -1.0291 H 0 0 0 0 0 0 -3.9331 -3.1996 0.3714 H 0 0 0 0 0 0 -4.7753 -1.6782 0.1061 H 0 0 0 0 0 0 8.0677 -3.6266 -2.8397 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 51 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03856959 > 5_R_9_7_4_6 > -14.9217 > 9.46896e-05 > 1 > 5_R_9_7_4_6 > 5_R_9_7_4_6 > ZINC03856959-381 $$$$ ZINC03856960 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 9.2737 -2.4520 -3.0346 C 0 0 0 0 0 0 8.1984 -2.8434 -2.0108 C 0 0 0 0 0 0 8.1001 -1.8898 -0.7998 C 0 0 1 0 0 0 9.1045 -1.7778 -0.3868 H 0 0 0 0 0 0 7.6170 -0.4838 -1.2216 C 0 0 0 0 0 0 7.2431 -2.5223 0.3305 C 0 0 1 0 0 0 7.5751 -3.5404 0.5328 H 0 0 0 0 0 0 7.3008 -1.7667 1.6702 C 0 0 0 0 0 0 6.2379 -1.2017 2.0341 O 0 0 0 0 0 0 5.8381 -2.5232 -0.0173 N 0 0 0 0 0 0 4.9506 -3.5093 -0.3766 C 0 0 0 0 0 0 3.6258 -3.3793 -0.3314 N 0 0 0 0 0 0 2.9474 -4.5500 -0.6950 C 0 0 0 0 0 0 3.8090 -5.5658 -1.0359 C 0 0 0 0 0 0 5.4818 -5.1019 -0.8923 S 0 0 0 0 0 0 1.4767 -4.5830 -0.6952 C 0 0 0 0 0 0 0.7257 -4.4193 0.5017 C 0 0 0 0 0 0 1.3610 -4.2255 1.7546 C 0 0 0 0 0 0 0.6092 -4.0633 2.9321 C 0 0 0 0 0 0 -0.7938 -4.0981 2.8794 C 0 0 0 0 0 0 -1.4409 -4.2958 1.6466 C 0 0 0 0 0 0 -0.6951 -4.4581 0.4556 C 0 0 0 0 0 0 -1.3714 -4.6597 -0.7700 C 0 0 0 0 0 0 -0.6093 -4.8308 -1.9495 C 0 0 0 0 0 0 0.8048 -4.7926 -1.9241 C 0 0 0 0 0 0 1.5693 -4.9717 -3.0605 O 0 0 0 0 0 0 0.9723 -4.7111 -4.3216 C 0 0 0 0 0 0 -2.7536 -4.6913 -0.7509 O 0 0 0 0 0 0 -3.4521 -4.7839 -1.9832 C 0 0 0 0 0 0 9.3513 -3.2053 -3.8181 H 0 0 0 0 0 0 9.0423 -1.5019 -3.5147 H 0 0 0 0 0 0 10.2507 -2.3618 -2.5594 H 0 0 0 0 0 0 8.4229 -3.8469 -1.6480 H 0 0 0 0 0 0 7.2273 -2.9127 -2.5023 H 0 0 0 0 0 0 7.5260 0.1743 -0.3569 H 0 0 0 0 0 0 8.3118 -0.0079 -1.9109 H 0 0 0 0 0 0 6.6395 -0.5270 -1.7018 H 0 0 0 0 0 0 5.5108 -1.8819 0.7300 H 0 0 0 0 0 0 3.5505 -6.5574 -1.3653 H 0 0 0 0 0 0 2.4379 -4.1858 1.8367 H 0 0 0 0 0 0 1.1170 -3.9048 3.8728 H 0 0 0 0 0 0 -1.3722 -3.9696 3.7823 H 0 0 0 0 0 0 -2.5201 -4.3192 1.6235 H 0 0 0 0 0 0 -1.1092 -5.0066 -2.8857 H 0 0 0 0 0 0 0.2783 -5.5034 -4.6033 H 0 0 0 0 0 0 0.4523 -3.7520 -4.3307 H 0 0 0 0 0 0 1.7509 -4.6705 -5.0833 H 0 0 0 0 0 0 -3.1981 -3.9587 -2.6499 H 0 0 0 0 0 0 -3.2517 -5.7320 -2.4839 H 0 0 0 0 0 0 -4.5239 -4.7339 -1.7919 H 0 0 0 0 0 0 8.3740 -1.7943 2.3040 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 2 0 0 0 8 51 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03856960 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > -4.66114 > 0.000137175 > 1 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > ZINC03856960-382 $$$$ ZINC03856961 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 9.9659 -4.3860 -2.0440 C 0 0 0 0 0 0 9.5473 -3.5959 -0.7953 C 0 0 0 0 0 0 8.1589 -2.9286 -0.9028 C 0 0 2 0 0 0 7.4732 -3.6936 -1.2658 H 0 0 0 0 0 0 8.1527 -1.7882 -1.9448 C 0 0 0 0 0 0 7.6227 -2.4929 0.4929 C 0 0 1 0 0 0 7.6374 -3.3364 1.1829 H 0 0 0 0 0 0 8.3702 -1.3231 1.1668 C 0 0 0 0 0 0 7.7685 -0.2188 1.1957 O 0 0 0 0 0 0 6.2630 -2.0126 0.3821 N 0 0 0 0 0 0 5.0102 -2.5581 0.2394 C 0 0 0 0 0 0 3.8762 -1.8600 0.2665 N 0 0 0 0 0 0 2.7363 -2.6630 0.1290 C 0 0 0 0 0 0 3.0511 -3.9936 -0.0144 C 0 0 0 0 0 0 4.7680 -4.2846 0.0320 S 0 0 0 0 0 0 1.3978 -2.0535 0.1335 C 0 0 0 0 0 0 0.8800 -1.3960 1.2832 C 0 0 0 0 0 0 1.6282 -1.3057 2.4843 C 0 0 0 0 0 0 1.1073 -0.6528 3.6160 C 0 0 0 0 0 0 -0.1752 -0.0822 3.5687 C 0 0 0 0 0 0 -0.9336 -0.1671 2.3875 C 0 0 0 0 0 0 -0.4195 -0.8198 1.2427 C 0 0 0 0 0 0 -1.2049 -0.8943 0.0689 C 0 0 0 0 0 0 -0.6786 -1.5603 -1.0628 C 0 0 0 0 0 0 0.6128 -2.1371 -1.0420 C 0 0 0 0 0 0 1.1383 -2.8053 -2.1300 O 0 0 0 0 0 0 0.6590 -2.4610 -3.4210 C 0 0 0 0 0 0 -2.4619 -0.3187 0.0914 O 0 0 0 0 0 0 -3.2163 -0.2794 -1.1105 C 0 0 0 0 0 0 10.0910 -3.7330 -2.9068 H 0 0 0 0 0 0 10.9173 -4.8900 -1.8748 H 0 0 0 0 0 0 9.2254 -5.1450 -2.2955 H 0 0 0 0 0 0 10.3013 -2.8416 -0.5637 H 0 0 0 0 0 0 9.5450 -4.2751 0.0580 H 0 0 0 0 0 0 8.8540 -1.0003 -1.6679 H 0 0 0 0 0 0 8.4221 -2.1436 -2.9374 H 0 0 0 0 0 0 7.1670 -1.3299 -2.0248 H 0 0 0 0 0 0 6.3851 -1.0292 0.6795 H 0 0 0 0 0 0 2.3683 -4.8143 -0.1527 H 0 0 0 0 0 0 2.6210 -1.7261 2.5570 H 0 0 0 0 0 0 1.7010 -0.5868 4.5164 H 0 0 0 0 0 0 -0.5748 0.4234 4.4354 H 0 0 0 0 0 0 -1.9172 0.2780 2.3675 H 0 0 0 0 0 0 -1.2719 -1.6460 -1.9562 H 0 0 0 0 0 0 -0.3310 -2.8807 -3.6015 H 0 0 0 0 0 0 0.6265 -1.3798 -3.5639 H 0 0 0 0 0 0 1.3322 -2.8723 -4.1730 H 0 0 0 0 0 0 -2.6775 0.2403 -1.9041 H 0 0 0 0 0 0 -3.4817 -1.2824 -1.4467 H 0 0 0 0 0 0 -4.1444 0.2637 -0.9332 H 0 0 0 0 0 0 9.4806 -1.5626 1.6821 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 2 0 0 0 8 51 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03856961 > 3_S_6_2_5_4 > 6_S_10_8_3_7 > -2.81954 > 9.59569e-05 > 1 > 3_S_6_2_5_4 > 6_S_10_8_3_7 > 3_S_6_2_5_4 > 6_S_10_8_3_7 > ZINC03856961-383 $$$$ ZINC03856962 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 10.8415 -3.0980 0.4845 C 0 0 0 0 0 0 9.6089 -3.5456 -0.3148 C 0 0 0 0 0 0 8.3877 -2.6106 -0.1762 C 0 0 1 0 0 0 8.2361 -2.4424 0.8903 H 0 0 0 0 0 0 8.6496 -1.2298 -0.8184 C 0 0 0 0 0 0 7.0895 -3.2974 -0.6874 C 0 0 2 0 0 0 6.9618 -4.2646 -0.2023 H 0 0 0 0 0 0 7.0013 -3.5217 -2.2089 C 0 0 0 0 0 0 6.2873 -2.7021 -2.8414 O 0 0 0 0 0 0 5.9412 -2.4597 -0.4186 N 0 0 0 0 0 0 4.7289 -2.7460 0.1628 C 0 0 0 0 0 0 3.6159 -2.0494 -0.0585 N 0 0 0 0 0 0 2.4953 -2.6004 0.5721 C 0 0 0 0 0 0 2.8029 -3.7151 1.3139 C 0 0 0 0 0 0 4.4929 -4.1281 1.2220 S 0 0 0 0 0 0 1.1773 -1.9901 0.3729 C 0 0 0 0 0 0 0.8108 -0.8005 1.0588 C 0 0 0 0 0 0 1.7204 -0.1404 1.9228 C 0 0 0 0 0 0 1.3497 1.0343 2.6023 C 0 0 0 0 0 0 0.0611 1.5672 2.4310 C 0 0 0 0 0 0 -0.8539 0.9237 1.5783 C 0 0 0 0 0 0 -0.4926 -0.2569 0.8885 C 0 0 0 0 0 0 -1.4323 -0.8876 0.0389 C 0 0 0 0 0 0 -1.0484 -2.0674 -0.6402 C 0 0 0 0 0 0 0.2401 -2.6107 -0.4932 C 0 0 0 0 0 0 0.5097 -3.7636 -1.1940 O 0 0 0 0 0 0 1.5635 -3.6701 -2.1495 C 0 0 0 0 0 0 -2.6863 -0.3189 -0.0830 O 0 0 0 0 0 0 -3.6058 -0.8984 -0.9968 C 0 0 0 0 0 0 11.6367 -3.8391 0.4060 H 0 0 0 0 0 0 11.2376 -2.1536 0.1132 H 0 0 0 0 0 0 10.6018 -2.9751 1.5406 H 0 0 0 0 0 0 9.3259 -4.5444 0.0197 H 0 0 0 0 0 0 9.8699 -3.6556 -1.3688 H 0 0 0 0 0 0 7.7868 -0.5726 -0.7111 H 0 0 0 0 0 0 9.4957 -0.7226 -0.3587 H 0 0 0 0 0 0 8.8538 -1.3243 -1.8855 H 0 0 0 0 0 0 5.7944 -2.2065 -1.4190 H 0 0 0 0 0 0 2.1273 -4.3304 1.8837 H 0 0 0 0 0 0 2.7225 -0.5183 2.0678 H 0 0 0 0 0 0 2.0605 1.5268 3.2497 H 0 0 0 0 0 0 -0.2249 2.4708 2.9488 H 0 0 0 0 0 0 -1.8398 1.3469 1.4552 H 0 0 0 0 0 0 -1.7265 -2.5865 -1.2982 H 0 0 0 0 0 0 1.7740 -2.6425 -2.4526 H 0 0 0 0 0 0 2.4817 -4.1097 -1.7588 H 0 0 0 0 0 0 1.2923 -4.2288 -3.0448 H 0 0 0 0 0 0 -4.5239 -0.3113 -1.0030 H 0 0 0 0 0 0 -3.2102 -0.9014 -2.0135 H 0 0 0 0 0 0 -3.8683 -1.9164 -0.7061 H 0 0 0 0 0 0 7.5714 -4.5219 -2.6861 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 2 0 0 0 8 51 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03856962 > 3_R_6_2_5_4 > 6_R_10_8_3_7 > -3.79102 > 0.000147579 > 1 > 3_R_6_2_5_4 > 6_R_10_8_3_7 > 3_R_6_2_5_4 > 6_R_10_8_3_7 > ZINC03856962-384 $$$$ ZINC03856963 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 9.8020 -1.8480 1.6731 C 0 0 0 0 0 0 8.4817 -2.4061 1.1226 C 0 0 0 0 0 0 8.2308 -2.0853 -0.3674 C 0 0 2 0 0 0 9.1176 -2.3921 -0.9253 H 0 0 0 0 0 0 8.0428 -0.5692 -0.5995 C 0 0 0 0 0 0 7.0612 -2.9434 -0.9202 C 0 0 2 0 0 0 7.2094 -3.9927 -0.6657 H 0 0 0 0 0 0 6.8885 -2.8828 -2.4481 C 0 0 0 0 0 0 5.8468 -2.3137 -2.8638 O 0 0 0 0 0 0 5.7893 -2.4836 -0.4054 N 0 0 0 0 0 0 4.8622 -3.0554 0.4312 C 0 0 0 0 0 0 3.5810 -2.6964 0.4842 N 0 0 0 0 0 0 2.8326 -3.4814 1.3683 C 0 0 0 0 0 0 3.5941 -4.4349 1.9997 C 0 0 0 0 0 0 5.2621 -4.3920 1.4989 S 0 0 0 0 0 0 1.3926 -3.2446 1.5116 C 0 0 0 0 0 0 0.9036 -2.1414 2.2627 C 0 0 0 0 0 0 1.7883 -1.2082 2.8596 C 0 0 0 0 0 0 1.2977 -0.1210 3.6053 C 0 0 0 0 0 0 -0.0871 0.0496 3.7695 C 0 0 0 0 0 0 -0.9786 -0.8683 3.1854 C 0 0 0 0 0 0 -0.4977 -1.9643 2.4321 C 0 0 0 0 0 0 -1.4151 -2.8760 1.8577 C 0 0 0 0 0 0 -0.9110 -3.9649 1.1088 C 0 0 0 0 0 0 0.4704 -4.1468 0.9210 C 0 0 0 0 0 0 0.8570 -5.2388 0.1790 O 0 0 0 0 0 0 1.5632 -4.9415 -1.0225 C 0 0 0 0 0 0 -2.7650 -2.6585 2.0611 O 0 0 0 0 0 0 -3.6934 -3.5204 1.4198 C 0 0 0 0 0 0 10.6488 -2.1889 1.0770 H 0 0 0 0 0 0 9.8065 -0.7586 1.6747 H 0 0 0 0 0 0 9.9613 -2.1782 2.6992 H 0 0 0 0 0 0 7.6467 -2.0411 1.7217 H 0 0 0 0 0 0 8.4902 -3.4890 1.2502 H 0 0 0 0 0 0 7.8397 -0.3561 -1.6495 H 0 0 0 0 0 0 7.2060 -0.1789 -0.0205 H 0 0 0 0 0 0 8.9336 -0.0057 -0.3283 H 0 0 0 0 0 0 5.3979 -2.1756 -1.3179 H 0 0 0 0 0 0 3.2635 -5.1708 2.7131 H 0 0 0 0 0 0 2.8585 -1.3042 2.7434 H 0 0 0 0 0 0 1.9886 0.5838 4.0444 H 0 0 0 0 0 0 -0.4663 0.8855 4.3386 H 0 0 0 0 0 0 -2.0402 -0.7221 3.3188 H 0 0 0 0 0 0 -1.5674 -4.6874 0.6513 H 0 0 0 0 0 0 1.2415 -5.6224 -1.8102 H 0 0 0 0 0 0 1.3922 -3.9227 -1.3760 H 0 0 0 0 0 0 2.6355 -5.0846 -0.8872 H 0 0 0 0 0 0 -3.5766 -3.4973 0.3353 H 0 0 0 0 0 0 -3.5942 -4.5472 1.7741 H 0 0 0 0 0 0 -4.7065 -3.1903 1.6484 H 0 0 0 0 0 0 7.7626 -3.4252 -3.1518 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 2 0 0 0 8 51 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03856963 > 3_S_6_2_5_4 > 6_R_10_8_3_7 > -5.85896 > 4.62597e-05 > 1 > 3_S_6_2_5_4 > 6_R_10_8_3_7 > 3_S_6_2_5_4 > 6_R_10_8_3_7 > ZINC03856963-385 $$$$ ZINC03856966 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 7.1916 -6.3249 -4.1821 C 0 0 0 0 0 0 6.7798 -5.3570 -3.0670 C 0 0 0 0 0 0 7.4686 -3.9872 -3.1885 C 0 0 0 0 0 0 7.1207 -3.0248 -2.0379 C 0 0 1 0 0 0 7.3709 -3.4701 -1.0753 H 0 0 0 0 0 0 7.8842 -1.6954 -2.1509 C 0 0 0 0 0 0 7.1923 -0.6757 -2.4007 O 0 0 0 0 0 0 5.7292 -2.6299 -2.0602 N 0 0 0 0 0 0 4.6476 -2.9246 -1.2641 C 0 0 0 0 0 0 3.5280 -2.2043 -1.2201 N 0 0 0 0 0 0 2.6023 -2.6871 -0.2857 C 0 0 0 0 0 0 3.0559 -3.8115 0.3625 C 0 0 0 0 0 0 4.6504 -4.2857 -0.1543 S 0 0 0 0 0 0 1.3111 -2.0061 -0.1038 C 0 0 0 0 0 0 1.2321 -0.6719 0.3830 C 0 0 0 0 0 0 2.3962 0.0624 0.7247 C 0 0 0 0 0 0 2.3074 1.3817 1.2039 C 0 0 0 0 0 0 1.0506 1.9899 1.3563 C 0 0 0 0 0 0 -0.1149 1.2746 1.0284 C 0 0 0 0 0 0 -0.0376 -0.0521 0.5437 C 0 0 0 0 0 0 -1.2259 -0.7498 0.2256 C 0 0 0 0 0 0 -1.1302 -2.0795 -0.2476 C 0 0 0 0 0 0 0.1239 -2.7121 -0.4167 C 0 0 0 0 0 0 0.2404 -4.0140 -0.8632 O 0 0 0 0 0 0 -0.8291 -4.5657 -1.6158 C 0 0 0 0 0 0 -2.4307 -0.0957 0.4062 O 0 0 0 0 0 0 -3.6261 -0.7382 -0.0099 C 0 0 0 0 0 0 8.2665 -6.5063 -4.1650 H 0 0 0 0 0 0 6.6866 -7.2842 -4.0711 H 0 0 0 0 0 0 6.9348 -5.9214 -5.1619 H 0 0 0 0 0 0 7.0168 -5.7941 -2.0968 H 0 0 0 0 0 0 5.6982 -5.2208 -3.0882 H 0 0 0 0 0 0 7.2156 -3.5199 -4.1413 H 0 0 0 0 0 0 8.5507 -4.1283 -3.2021 H 0 0 0 0 0 0 5.8707 -1.6229 -2.2711 H 0 0 0 0 0 0 2.5383 -4.3863 1.1111 H 0 0 0 0 0 0 3.3818 -0.3672 0.6154 H 0 0 0 0 0 0 3.2100 1.9244 1.4458 H 0 0 0 0 0 0 0.9814 3.0044 1.7202 H 0 0 0 0 0 0 -1.0730 1.7572 1.1507 H 0 0 0 0 0 0 -2.0264 -2.6304 -0.4731 H 0 0 0 0 0 0 -0.4951 -5.4911 -2.0849 H 0 0 0 0 0 0 -1.6791 -4.8089 -0.9778 H 0 0 0 0 0 0 -1.1522 -3.8915 -2.4106 H 0 0 0 0 0 0 -4.4679 -0.0637 0.1454 H 0 0 0 0 0 0 -3.5969 -0.9888 -1.0712 H 0 0 0 0 0 0 -3.8164 -1.6406 0.5725 H 0 0 0 0 0 0 9.1170 -1.7218 -1.9692 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M CHG 1 48 -1 M END > ZINC03856966 > 4_S_8_6_3_5 > -13.4384 > 6.0133e-05 > 1 > 4_S_8_6_3_5 > 4_S_8_6_3_5 > ZINC03856966-386 $$$$ ZINC03856967 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 9.6236 -1.7908 -1.4067 C 0 0 0 0 0 0 8.2836 -2.4858 -1.1394 C 0 0 0 0 0 0 7.8282 -3.3650 -2.3164 C 0 0 0 0 0 0 6.5133 -4.1147 -2.0374 C 0 0 2 0 0 0 6.6030 -4.7261 -1.1399 H 0 0 0 0 0 0 6.1193 -5.0429 -3.1971 C 0 0 0 0 0 0 5.0938 -4.7141 -3.8462 O 0 0 0 0 0 0 5.3883 -3.2128 -1.9240 N 0 0 0 0 0 0 4.5471 -2.9037 -0.8825 C 0 0 0 0 0 0 3.3252 -2.3959 -1.0320 N 0 0 0 0 0 0 2.6498 -2.2381 0.1833 C 0 0 0 0 0 0 3.4088 -2.6239 1.2616 C 0 0 0 0 0 0 4.9811 -3.2093 0.7922 S 0 0 0 0 0 0 1.2740 -1.7307 0.1910 C 0 0 0 0 0 0 1.0023 -0.3492 -0.0035 C 0 0 0 0 0 0 2.0455 0.5768 -0.2569 C 0 0 0 0 0 0 1.7699 1.9435 -0.4443 C 0 0 0 0 0 0 0.4457 2.4080 -0.3782 C 0 0 0 0 0 0 -0.6008 1.5028 -0.1258 C 0 0 0 0 0 0 -0.3368 0.1263 0.0627 C 0 0 0 0 0 0 -1.4069 -0.7636 0.3190 C 0 0 0 0 0 0 -1.1188 -2.1358 0.5046 C 0 0 0 0 0 0 0.1976 -2.6239 0.4294 C 0 0 0 0 0 0 0.3708 -3.9741 0.6277 O 0 0 0 0 0 0 0.9129 -4.6890 -0.4794 C 0 0 0 0 0 0 -2.6867 -0.2447 0.3795 O 0 0 0 0 0 0 -3.7732 -1.1421 0.5532 C 0 0 0 0 0 0 9.9190 -1.1748 -0.5577 H 0 0 0 0 0 0 10.4139 -2.5206 -1.5841 H 0 0 0 0 0 0 9.5595 -1.1459 -2.2835 H 0 0 0 0 0 0 7.5209 -1.7341 -0.9333 H 0 0 0 0 0 0 8.3620 -3.0991 -0.2415 H 0 0 0 0 0 0 8.6030 -4.1009 -2.5383 H 0 0 0 0 0 0 7.7188 -2.7628 -3.2194 H 0 0 0 0 0 0 4.8946 -3.5292 -2.7838 H 0 0 0 0 0 0 3.1239 -2.6156 2.3001 H 0 0 0 0 0 0 3.0736 0.2508 -0.3251 H 0 0 0 0 0 0 2.5784 2.6312 -0.6453 H 0 0 0 0 0 0 0.2313 3.4562 -0.5252 H 0 0 0 0 0 0 -1.6135 1.8751 -0.0802 H 0 0 0 0 0 0 -1.8976 -2.8545 0.7028 H 0 0 0 0 0 0 0.4183 -5.6562 -0.5639 H 0 0 0 0 0 0 0.7818 -4.1664 -1.4292 H 0 0 0 0 0 0 1.9765 -4.8795 -0.3342 H 0 0 0 0 0 0 -3.8173 -1.8766 -0.2522 H 0 0 0 0 0 0 -3.7144 -1.6579 1.5125 H 0 0 0 0 0 0 -4.7077 -0.5815 0.5383 H 0 0 0 0 0 0 6.8213 -6.0540 -3.3909 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M CHG 1 48 -1 M END > ZINC03856967 > 4_R_8_6_3_5 > -14.6138 > 5.90436e-05 > 1 > 4_R_8_6_3_5 > 4_R_8_6_3_5 > ZINC03856967-387 $$$$ ZINC03856971 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -1.8845 0.2616 -0.7184 C 0 0 0 0 0 0 -1.1790 -1.0862 -0.5606 C 0 0 0 0 0 0 -0.0022 -1.0636 -1.3569 O 0 0 0 0 0 0 0.7536 -2.2126 -1.4749 C 0 0 0 0 0 0 0.4926 -3.3623 -0.6874 C 0 0 0 0 0 0 1.2583 -4.5385 -0.8066 C 0 0 0 0 0 0 2.3118 -4.5644 -1.7482 C 0 0 0 0 0 0 2.5923 -3.4230 -2.5204 C 0 0 0 0 0 0 1.8309 -2.2321 -2.4078 C 0 0 0 0 0 0 2.1676 -0.9986 -3.2864 C 0 0 0 0 0 0 3.3731 -1.2378 -4.2269 C 0 0 0 0 0 0 0.9727 -0.6409 -4.1967 C 0 0 0 0 0 0 2.5427 0.2099 -2.4012 C 0 0 0 0 0 0 3.0845 -5.6805 -1.9415 O 0 0 0 0 0 0 2.4904 -6.6268 -2.8179 C 0 0 0 0 0 0 3.3542 -7.8888 -2.8280 C 0 0 0 0 0 0 0.9507 -5.6883 0.0589 C 0 0 0 0 0 0 1.8105 -6.6375 0.5615 C 0 0 0 0 0 0 1.0044 -7.8303 1.5431 S 0 0 0 0 0 0 -0.5035 -6.9850 1.2463 C 0 0 0 0 0 0 -0.3699 -5.9109 0.4720 N 0 0 0 0 0 0 -1.6953 -7.4114 1.7770 N 0 0 0 0 0 0 -2.1442 -8.4862 2.6334 C 0 0 0 0 0 0 -3.6456 -8.3286 2.8621 C 0 0 0 0 0 0 -4.1851 -7.3445 2.2980 O 0 0 0 0 0 0 -1.2402 1.0783 -0.3933 H 0 0 0 0 0 0 -2.1545 0.4386 -1.7594 H 0 0 0 0 0 0 -2.7972 0.2938 -0.1234 H 0 0 0 0 0 0 -0.9267 -1.2460 0.4888 H 0 0 0 0 0 0 -1.8462 -1.8884 -0.8811 H 0 0 0 0 0 0 -0.3045 -3.3703 0.0397 H 0 0 0 0 0 0 3.4147 -3.5069 -3.2106 H 0 0 0 0 0 0 3.1859 -2.0548 -4.9247 H 0 0 0 0 0 0 3.5879 -0.3546 -4.8295 H 0 0 0 0 0 0 4.2824 -1.4653 -3.6690 H 0 0 0 0 0 0 0.0883 -0.3423 -3.6369 H 0 0 0 0 0 0 1.2124 0.1889 -4.8618 H 0 0 0 0 0 0 0.6879 -1.4896 -4.8192 H 0 0 0 0 0 0 3.3780 -0.0321 -1.7433 H 0 0 0 0 0 0 2.8371 1.0693 -3.0038 H 0 0 0 0 0 0 1.7216 0.5429 -1.7691 H 0 0 0 0 0 0 1.4770 -6.8766 -2.4985 H 0 0 0 0 0 0 2.4215 -6.2084 -3.8232 H 0 0 0 0 0 0 4.3686 -7.6663 -3.1586 H 0 0 0 0 0 0 3.4118 -8.3260 -1.8309 H 0 0 0 0 0 0 2.9366 -8.6401 -3.4982 H 0 0 0 0 0 0 2.8743 -6.7013 0.4033 H 0 0 0 0 0 0 -2.5675 -6.8932 1.6071 H 0 0 0 0 0 0 -1.9502 -9.4523 2.1693 H 0 0 0 0 0 0 -1.6288 -8.4527 3.5924 H 0 0 0 0 0 0 -4.2122 -9.1760 3.5800 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC03856971 > -33.4383 > 6.03896e-05 > 1 > ZINC03856971-388 $$$$ ZINC03856972 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -2.8611 -1.7462 1.5264 C 0 0 0 0 0 0 -3.1366 -0.9578 0.2300 C 0 0 0 0 0 0 -4.6449 -0.8930 -0.0598 C 0 0 0 0 0 0 -2.4643 0.4451 0.1865 C 0 0 1 0 0 0 -2.6893 0.9436 -0.7562 H 0 0 0 0 0 0 -2.8349 1.4118 1.3327 C 0 0 0 0 0 0 -1.9485 1.6107 2.2039 O 0 0 0 0 0 0 -1.0307 0.3132 0.3133 N 0 0 0 0 0 0 0.0288 -0.0554 -0.4788 C 0 0 0 0 0 0 1.3050 0.0224 -0.1077 N 0 0 0 0 0 0 2.1977 -0.4025 -1.1004 C 0 0 0 0 0 0 1.5418 -0.8010 -2.2421 C 0 0 0 0 0 0 -0.1905 -0.6627 -2.1102 S 0 0 0 0 0 0 3.6446 -0.3731 -0.8363 C 0 0 0 0 0 0 4.1688 0.6265 0.0064 C 0 0 0 0 0 0 5.5561 0.7277 0.2808 C 0 0 0 0 0 0 6.4580 -0.1971 -0.3218 C 0 0 0 0 0 0 5.9174 -1.2003 -1.1658 C 0 0 0 0 0 0 4.5371 -1.3033 -1.4153 C 0 0 0 0 0 0 4.1029 -2.3219 -2.2240 O 0 0 0 0 0 0 3.6373 -3.4484 -1.4958 C 0 0 0 0 0 0 7.9867 -0.1262 -0.0670 C 0 0 0 0 0 0 8.7768 -1.2232 -0.8203 C 0 0 0 0 0 0 8.5537 1.2254 -0.5529 C 0 0 0 0 0 0 8.2942 -0.3246 1.4331 C 0 0 0 0 0 0 6.0622 1.7075 1.1112 O 0 0 0 0 0 0 5.1577 2.5396 1.8258 C 0 0 0 0 0 0 -1.7914 -1.8638 1.6997 H 0 0 0 0 0 0 -3.2769 -1.2327 2.3942 H 0 0 0 0 0 0 -3.3002 -2.7421 1.4855 H 0 0 0 0 0 0 -2.7008 -1.5364 -0.5839 H 0 0 0 0 0 0 -4.8392 -0.3622 -0.9916 H 0 0 0 0 0 0 -5.0788 -1.8887 -0.1422 H 0 0 0 0 0 0 -5.1738 -0.3616 0.7328 H 0 0 0 0 0 0 -0.8806 0.8231 1.2024 H 0 0 0 0 0 0 1.9842 -1.1670 -3.1538 H 0 0 0 0 0 0 3.4641 1.3232 0.4334 H 0 0 0 0 0 0 6.5427 -1.9337 -1.6463 H 0 0 0 0 0 0 3.3115 -4.2231 -2.1895 H 0 0 0 0 0 0 4.4282 -3.8664 -0.8715 H 0 0 0 0 0 0 2.7900 -3.1954 -0.8568 H 0 0 0 0 0 0 8.6496 -1.1435 -1.9007 H 0 0 0 0 0 0 9.8468 -1.1470 -0.6244 H 0 0 0 0 0 0 8.4729 -2.2244 -0.5124 H 0 0 0 0 0 0 8.1469 2.0754 -0.0084 H 0 0 0 0 0 0 9.6362 1.2702 -0.4322 H 0 0 0 0 0 0 8.3338 1.3843 -1.6090 H 0 0 0 0 0 0 7.8892 -1.2708 1.7932 H 0 0 0 0 0 0 9.3677 -0.3333 1.6224 H 0 0 0 0 0 0 7.8766 0.4622 2.0585 H 0 0 0 0 0 0 4.5813 3.1742 1.1514 H 0 0 0 0 0 0 4.4761 1.9541 2.4449 H 0 0 0 0 0 0 5.7215 3.1949 2.4893 H 0 0 0 0 0 0 -3.9496 1.9692 1.2879 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 54 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03856972 > 4_S_8_6_2_5 > -27.8409 > 7.59727e-05 > 1 > 4_S_8_6_2_5 > 4_S_8_6_2_5 > ZINC03856972-389 $$$$ ZINC03856973 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -2.1874 2.6086 0.7046 C 0 0 0 0 0 0 -1.7248 2.5633 -0.7661 C 0 0 0 0 0 0 -1.0081 3.8792 -1.1177 C 0 0 0 0 0 0 -0.8518 1.3160 -1.0765 C 0 0 2 0 0 0 0.1167 1.3858 -0.5818 H 0 0 0 0 0 0 -0.6158 1.0620 -2.5795 C 0 0 0 0 0 0 -1.3478 0.1902 -3.1147 O 0 0 0 0 0 0 -1.5327 0.1081 -0.6648 N 0 0 0 0 0 0 -1.2647 -0.8443 0.2892 C 0 0 0 0 0 0 -1.7609 -2.0799 0.2750 N 0 0 0 0 0 0 -1.3125 -2.8695 1.3422 C 0 0 0 0 0 0 -0.4671 -2.1729 2.1743 C 0 0 0 0 0 0 -0.1896 -0.5373 1.6419 S 0 0 0 0 0 0 -1.7664 -4.2644 1.4557 C 0 0 0 0 0 0 -3.0526 -4.6087 0.9960 C 0 0 0 0 0 0 -3.5605 -5.9282 1.1005 C 0 0 0 0 0 0 -2.7601 -6.9410 1.7047 C 0 0 0 0 0 0 -1.4656 -6.5827 2.1593 C 0 0 0 0 0 0 -0.9628 -5.2756 2.0295 C 0 0 0 0 0 0 0.3117 -5.0302 2.4718 O 0 0 0 0 0 0 1.2745 -5.0456 1.4275 C 0 0 0 0 0 0 -3.2704 -8.3979 1.8580 C 0 0 0 0 0 0 -2.2413 -9.3301 2.5413 C 0 0 0 0 0 0 -4.5392 -8.4367 2.7371 C 0 0 0 0 0 0 -3.5622 -9.0163 0.4736 C 0 0 0 0 0 0 -4.8204 -6.2575 0.6428 O 0 0 0 0 0 0 -5.5243 -5.3199 -0.1609 C 0 0 0 0 0 0 -1.3340 2.6010 1.3824 H 0 0 0 0 0 0 -2.7727 3.5049 0.9068 H 0 0 0 0 0 0 -2.8160 1.7530 0.9513 H 0 0 0 0 0 0 -2.6178 2.5034 -1.3910 H 0 0 0 0 0 0 -0.7553 3.9183 -2.1780 H 0 0 0 0 0 0 -1.6339 4.7446 -0.9027 H 0 0 0 0 0 0 -0.0788 3.9819 -0.5578 H 0 0 0 0 0 0 -1.7226 -0.2628 -1.6176 H 0 0 0 0 0 0 0.0175 -2.5375 3.0649 H 0 0 0 0 0 0 -3.6442 -3.8175 0.5624 H 0 0 0 0 0 0 -0.8061 -7.3016 2.6153 H 0 0 0 0 0 0 1.3026 -6.0183 0.9344 H 0 0 0 0 0 0 1.0697 -4.2831 0.6746 H 0 0 0 0 0 0 2.2640 -4.8488 1.8392 H 0 0 0 0 0 0 -1.9943 -8.9910 3.5481 H 0 0 0 0 0 0 -2.6280 -10.3451 2.6382 H 0 0 0 0 0 0 -1.3164 -9.4014 1.9674 H 0 0 0 0 0 0 -5.3765 -7.8994 2.2956 H 0 0 0 0 0 0 -4.8795 -9.4593 2.9007 H 0 0 0 0 0 0 -4.3507 -7.9924 3.7148 H 0 0 0 0 0 0 -2.6772 -8.9848 -0.1627 H 0 0 0 0 0 0 -3.8686 -10.0590 0.5589 H 0 0 0 0 0 0 -4.3595 -8.5024 -0.0601 H 0 0 0 0 0 0 -6.4349 -5.7843 -0.5386 H 0 0 0 0 0 0 -5.8194 -4.4428 0.4163 H 0 0 0 0 0 0 -4.9342 -5.0055 -1.0233 H 0 0 0 0 0 0 0.3154 1.6761 -3.1359 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 54 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03856973 > 4_R_8_6_2_5 > -29.3541 > 5.01748e-05 > 1 > 4_R_8_6_2_5 > 4_R_8_6_2_5 > ZINC03856973-390 $$$$ ZINC03856974 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -0.9640 2.2570 2.8492 C 0 0 0 0 0 0 -1.1013 1.6446 1.4506 C 0 0 0 0 0 0 -0.1158 2.2536 0.4390 C 0 0 0 0 0 0 -0.2871 1.7038 -0.9893 C 0 0 1 0 0 0 -1.3056 1.8602 -1.3438 H 0 0 0 0 0 0 0.6679 2.3845 -1.9840 C 0 0 0 0 0 0 1.5719 1.6594 -2.4730 O 0 0 0 0 0 0 0.0655 0.3044 -1.0812 N 0 0 0 0 0 0 -0.6580 -0.8525 -1.2462 C 0 0 0 0 0 0 -0.1440 -1.9997 -1.6844 N 0 0 0 0 0 0 -1.0920 -3.0251 -1.7958 C 0 0 0 0 0 0 -2.3476 -2.6055 -1.4222 C 0 0 0 0 0 0 -2.3829 -0.9335 -0.9318 S 0 0 0 0 0 0 -0.6732 -4.3507 -2.2751 C 0 0 0 0 0 0 0.3594 -4.4402 -3.2287 C 0 0 0 0 0 0 0.7923 -5.6839 -3.7540 C 0 0 0 0 0 0 0.1605 -6.8853 -3.3185 C 0 0 0 0 0 0 -0.8762 -6.7814 -2.3562 C 0 0 0 0 0 0 -1.2852 -5.5435 -1.8288 C 0 0 0 0 0 0 -2.2792 -5.5419 -0.8842 O 0 0 0 0 0 0 -1.7831 -5.4673 0.4441 C 0 0 0 0 0 0 0.5855 -8.2728 -3.8670 C 0 0 0 0 0 0 -0.2315 -9.4389 -3.2606 C 0 0 0 0 0 0 0.3671 -8.3405 -5.3941 C 0 0 0 0 0 0 2.0644 -8.5584 -3.5271 C 0 0 0 0 0 0 1.8074 -5.7649 -4.6862 O 0 0 0 0 0 0 2.5073 -4.5814 -5.0481 C 0 0 0 0 0 0 0.0401 2.1025 3.2449 H 0 0 0 0 0 0 -1.1540 3.3303 2.8261 H 0 0 0 0 0 0 -1.6720 1.8050 3.5435 H 0 0 0 0 0 0 -2.1203 1.7835 1.0887 H 0 0 0 0 0 0 -0.9386 0.5682 1.5105 H 0 0 0 0 0 0 0.9117 2.0934 0.7688 H 0 0 0 0 0 0 -0.2548 3.3356 0.4082 H 0 0 0 0 0 0 0.8924 0.4132 -1.7017 H 0 0 0 0 0 0 -3.2541 -3.1877 -1.4158 H 0 0 0 0 0 0 0.8062 -3.5121 -3.5510 H 0 0 0 0 0 0 -1.3903 -7.6503 -1.9814 H 0 0 0 0 0 0 -1.2155 -4.5512 0.6137 H 0 0 0 0 0 0 -2.6161 -5.4776 1.1466 H 0 0 0 0 0 0 -1.1405 -6.3191 0.6713 H 0 0 0 0 0 0 -1.2957 -9.3441 -3.4801 H 0 0 0 0 0 0 0.0875 -10.3998 -3.6656 H 0 0 0 0 0 0 -0.1089 -9.4992 -2.1785 H 0 0 0 0 0 0 0.9837 -7.6303 -5.9418 H 0 0 0 0 0 0 0.6085 -9.3278 -5.7881 H 0 0 0 0 0 0 -0.6716 -8.1293 -5.6499 H 0 0 0 0 0 0 2.2361 -8.5024 -2.4517 H 0 0 0 0 0 0 2.3645 -9.5532 -3.8566 H 0 0 0 0 0 0 2.7501 -7.8569 -3.9986 H 0 0 0 0 0 0 3.3068 -4.8362 -5.7432 H 0 0 0 0 0 0 1.8525 -3.8676 -5.5498 H 0 0 0 0 0 0 2.9667 -4.1051 -4.1805 H 0 0 0 0 0 0 0.4687 3.5870 -2.2436 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 54 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03856974 > 4_S_8_6_3_5 > -32.5334 > 9.98754e-05 > 1 > 4_S_8_6_3_5 > 4_S_8_6_3_5 > ZINC03856974-391 $$$$ ZINC03856975 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -4.1941 -2.8423 0.7371 C 0 0 0 0 0 0 -3.1383 -1.7604 0.9915 C 0 0 0 0 0 0 -3.3311 -0.5242 0.0972 C 0 0 0 0 0 0 -2.3246 0.6046 0.3881 C 0 0 2 0 0 0 -2.3760 0.9080 1.4336 H 0 0 0 0 0 0 -2.5912 1.8476 -0.4770 C 0 0 0 0 0 0 -1.7170 2.1247 -1.3379 O 0 0 0 0 0 0 -0.9712 0.2315 0.0413 N 0 0 0 0 0 0 0.1508 -0.0755 0.7733 C 0 0 0 0 0 0 1.3924 -0.0244 0.2957 N 0 0 0 0 0 0 2.3663 -0.3538 1.2472 C 0 0 0 0 0 0 1.8089 -0.6579 2.4674 C 0 0 0 0 0 0 0.0704 -0.5366 2.4650 S 0 0 0 0 0 0 3.7868 -0.3340 0.8674 C 0 0 0 0 0 0 4.2300 0.6088 -0.0804 C 0 0 0 0 0 0 5.5900 0.7011 -0.4700 C 0 0 0 0 0 0 6.5478 -0.1749 0.1194 C 0 0 0 0 0 0 6.0880 -1.1210 1.0706 C 0 0 0 0 0 0 4.7333 -1.2155 1.4363 C 0 0 0 0 0 0 4.3767 -2.1774 2.3463 O 0 0 0 0 0 0 3.8592 -3.3519 1.7390 C 0 0 0 0 0 0 8.0505 -0.1115 -0.2608 C 0 0 0 0 0 0 8.9108 -1.1498 0.4988 C 0 0 0 0 0 0 8.2407 -0.4091 -1.7640 C 0 0 0 0 0 0 8.6381 1.2736 0.0867 C 0 0 0 0 0 0 6.0174 1.6255 -1.4023 O 0 0 0 0 0 0 5.0527 2.4320 -2.0659 C 0 0 0 0 0 0 -5.1975 -2.4624 0.9310 H 0 0 0 0 0 0 -4.1592 -3.1847 -0.2974 H 0 0 0 0 0 0 -4.0309 -3.7053 1.3823 H 0 0 0 0 0 0 -2.1456 -2.1782 0.8216 H 0 0 0 0 0 0 -3.1707 -1.4563 2.0379 H 0 0 0 0 0 0 -4.3385 -0.1298 0.2410 H 0 0 0 0 0 0 -3.2673 -0.8050 -0.9550 H 0 0 0 0 0 0 -0.8351 0.9156 -0.7295 H 0 0 0 0 0 0 2.3277 -0.9397 3.3686 H 0 0 0 0 0 0 3.4841 1.2689 -0.4959 H 0 0 0 0 0 0 6.7583 -1.8151 1.5489 H 0 0 0 0 0 0 3.6022 -4.0788 2.5092 H 0 0 0 0 0 0 2.9571 -3.1455 1.1613 H 0 0 0 0 0 0 4.5964 -3.8088 1.0773 H 0 0 0 0 0 0 8.5949 -2.1715 0.2844 H 0 0 0 0 0 0 9.9608 -1.0804 0.2131 H 0 0 0 0 0 0 8.8690 -0.9976 1.5781 H 0 0 0 0 0 0 7.7655 0.3309 -2.4053 H 0 0 0 0 0 0 9.2958 -0.4235 -2.0373 H 0 0 0 0 0 0 7.8196 -1.3800 -2.0264 H 0 0 0 0 0 0 8.5005 1.5022 1.1440 H 0 0 0 0 0 0 9.7070 1.3172 -0.1227 H 0 0 0 0 0 0 8.1793 2.0821 -0.4793 H 0 0 0 0 0 0 4.5398 3.0964 -1.3691 H 0 0 0 0 0 0 5.5547 3.0570 -2.8040 H 0 0 0 0 0 0 4.3176 1.8247 -2.5964 H 0 0 0 0 0 0 -3.6338 2.4927 -0.2535 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 54 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03856975 > 4_R_8_6_3_5 > -32.5334 > 9.32489e-05 > 1 > 4_R_8_6_3_5 > 4_R_8_6_3_5 > ZINC03856975-392 $$$$ ZINC03856976 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -4.5134 -1.0082 0.3366 C 0 0 0 0 0 0 -2.9834 -0.8924 0.3315 C 0 0 1 0 0 0 -2.6138 -1.4414 -0.5339 H 0 0 0 0 0 0 -2.4642 0.5696 0.2649 C 0 0 1 0 0 0 -2.7910 1.0588 -0.6528 H 0 0 0 0 0 0 -2.8565 1.4457 1.4637 C 0 0 0 0 0 0 -2.1586 1.2759 2.4944 O 0 0 0 0 0 0 -1.0191 0.5620 0.3297 N 0 0 0 0 0 0 0.0235 0.1479 -0.4622 C 0 0 0 0 0 0 1.3029 0.2063 -0.0996 N 0 0 0 0 0 0 2.1782 -0.2803 -1.0797 C 0 0 0 0 0 0 1.5066 -0.6935 -2.2069 C 0 0 0 0 0 0 -0.2202 -0.5032 -2.0733 S 0 0 0 0 0 0 3.6260 -0.2917 -0.8201 C 0 0 0 0 0 0 4.1890 0.7220 -0.0204 C 0 0 0 0 0 0 5.5803 0.7841 0.2455 C 0 0 0 0 0 0 6.4460 -0.1957 -0.3220 C 0 0 0 0 0 0 5.8661 -1.2128 -1.1222 C 0 0 0 0 0 0 4.4819 -1.2767 -1.3625 C 0 0 0 0 0 0 4.0080 -2.3118 -2.1268 O 0 0 0 0 0 0 3.4931 -3.3846 -1.3513 C 0 0 0 0 0 0 7.9773 -0.1694 -0.0750 C 0 0 0 0 0 0 8.7244 -1.3236 -0.7855 C 0 0 0 0 0 0 8.5901 1.1402 -0.6171 C 0 0 0 0 0 0 8.2843 -0.3178 1.4310 C 0 0 0 0 0 0 6.1246 1.7784 1.0334 O 0 0 0 0 0 0 5.2529 2.6530 1.7376 C 0 0 0 0 0 0 -2.4798 -1.5365 1.4876 O 0 0 0 0 0 0 -4.9398 -0.5270 -0.5433 H 0 0 0 0 0 0 -4.8282 -2.0512 0.3376 H 0 0 0 0 0 0 -4.9464 -0.5274 1.2148 H 0 0 0 0 0 0 -0.8370 0.9084 1.2779 H 0 0 0 0 0 0 1.9347 -1.1047 -3.1062 H 0 0 0 0 0 0 3.5117 1.4605 0.3795 H 0 0 0 0 0 0 6.4624 -1.9877 -1.5736 H 0 0 0 0 0 0 4.2635 -3.8056 -0.7037 H 0 0 0 0 0 0 2.6537 -3.0697 -0.7296 H 0 0 0 0 0 0 3.1394 -4.1762 -2.0114 H 0 0 0 0 0 0 8.5950 -1.2835 -1.8678 H 0 0 0 0 0 0 9.7973 -1.2779 -0.5962 H 0 0 0 0 0 0 8.3865 -2.3000 -0.4360 H 0 0 0 0 0 0 8.2163 2.0256 -0.1064 H 0 0 0 0 0 0 9.6740 1.1510 -0.5015 H 0 0 0 0 0 0 8.3713 1.2639 -1.6782 H 0 0 0 0 0 0 7.8473 -1.2335 1.8304 H 0 0 0 0 0 0 9.3576 -0.3575 1.6173 H 0 0 0 0 0 0 7.8978 0.5081 2.0252 H 0 0 0 0 0 0 4.6875 3.2880 1.0543 H 0 0 0 0 0 0 4.5618 2.1024 2.3778 H 0 0 0 0 0 0 5.8431 3.3070 2.3790 H 0 0 0 0 0 0 -2.3109 -0.8233 2.1055 H 0 0 0 0 0 0 -3.7738 2.2763 1.3159 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 52 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03856976 > 2_S_28_4_1_3 > 4_S_8_6_2_5 > -35.167 > 4.78658e-05 > 1 > 2_S_28_4_1_3 > 4_S_8_6_2_5 > 2_S_28_4_1_3 > 4_S_8_6_2_5 > ZINC03856976-393 $$$$ ZINC03856977 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -1.9181 2.5520 -0.6727 C 0 0 0 0 0 0 -1.7958 2.3811 0.8470 C 0 0 2 0 0 0 -1.4952 3.3355 1.2834 H 0 0 0 0 0 0 -0.7566 1.3167 1.2806 C 0 0 1 0 0 0 0.2117 1.4993 0.8143 H 0 0 0 0 0 0 -0.5653 1.2666 2.8005 C 0 0 0 0 0 0 -1.4589 0.6417 3.4239 O 0 0 0 0 0 0 -1.2363 -0.0092 0.9529 N 0 0 0 0 0 0 -1.0791 -0.8935 -0.0853 C 0 0 0 0 0 0 -1.5664 -2.1323 -0.0882 N 0 0 0 0 0 0 -1.2530 -2.8476 -1.2518 C 0 0 0 0 0 0 -0.5044 -2.0970 -2.1285 C 0 0 0 0 0 0 -0.1627 -0.4973 -1.5286 S 0 0 0 0 0 0 -1.7280 -4.2313 -1.4043 C 0 0 0 0 0 0 -2.9627 -4.6005 -0.8357 C 0 0 0 0 0 0 -3.4904 -5.9097 -0.9692 C 0 0 0 0 0 0 -2.7640 -6.8849 -1.7128 C 0 0 0 0 0 0 -1.5210 -6.5012 -2.2774 C 0 0 0 0 0 0 -0.9974 -5.2053 -2.1215 C 0 0 0 0 0 0 0.2244 -4.9327 -2.6809 O 0 0 0 0 0 0 1.2938 -5.0237 -1.7508 C 0 0 0 0 0 0 -3.2991 -8.3288 -1.9015 C 0 0 0 0 0 0 -2.3526 -9.2194 -2.7418 C 0 0 0 0 0 0 -3.4533 -9.0307 -0.5348 C 0 0 0 0 0 0 -4.6511 -8.3113 -2.6471 C 0 0 0 0 0 0 -4.6995 -6.2655 -0.4061 O 0 0 0 0 0 0 -5.3448 -5.3527 0.4721 C 0 0 0 0 0 0 -3.0760 2.0561 1.3599 O 0 0 0 0 0 0 -0.9498 2.7803 -1.1169 H 0 0 0 0 0 0 -2.3001 1.6454 -1.1412 H 0 0 0 0 0 0 -2.6017 3.3642 -0.9175 H 0 0 0 0 0 0 -1.5727 -0.3562 1.8559 H 0 0 0 0 0 0 -0.1301 -2.4016 -3.0919 H 0 0 0 0 0 0 -3.4987 -3.8359 -0.2951 H 0 0 0 0 0 0 -0.9188 -7.1914 -2.8438 H 0 0 0 0 0 0 2.2353 -4.8029 -2.2531 H 0 0 0 0 0 0 1.1794 -4.3134 -0.9307 H 0 0 0 0 0 0 1.3639 -6.0280 -1.3305 H 0 0 0 0 0 0 -1.3744 -9.3268 -2.2713 H 0 0 0 0 0 0 -2.7551 -10.2260 -2.8595 H 0 0 0 0 0 0 -2.2076 -8.8203 -3.7465 H 0 0 0 0 0 0 -4.1881 -8.5493 0.1078 H 0 0 0 0 0 0 -3.7753 -10.0655 -0.6520 H 0 0 0 0 0 0 -2.5079 -9.0402 0.0085 H 0 0 0 0 0 0 -4.5596 -7.8081 -3.6102 H 0 0 0 0 0 0 -5.0146 -9.3213 -2.8372 H 0 0 0 0 0 0 -5.4348 -7.8007 -2.0907 H 0 0 0 0 0 0 -6.2296 -5.8276 0.8953 H 0 0 0 0 0 0 -4.6970 -5.0672 1.3023 H 0 0 0 0 0 0 -5.6749 -4.4570 -0.0558 H 0 0 0 0 0 0 -2.8918 1.5889 2.1765 H 0 0 0 0 0 0 0.4527 1.7962 3.2865 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 52 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03856977 > 2_R_28_4_1_3 > 4_S_8_6_2_5 > -36.9432 > 7.30993e-05 > 1 > 2_R_28_4_1_3 > 4_S_8_6_2_5 > 2_R_28_4_1_3 > 4_S_8_6_2_5 > ZINC03856977-394 $$$$ ZINC03856978 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 0.1135 1.6290 0.7100 C 0 0 0 0 0 0 -0.8086 0.5701 0.0921 C 0 0 1 0 0 0 -1.4198 1.0449 -0.6779 H 0 0 0 0 0 0 -0.0573 -0.6139 -0.5669 C 0 0 2 0 0 0 0.6908 -0.2594 -1.2762 H 0 0 0 0 0 0 -1.0012 -1.5785 -1.2943 C 0 0 0 0 0 0 -1.5907 -2.4017 -0.5509 O 0 0 0 0 0 0 0.5583 -1.4413 0.4490 N 0 0 0 0 0 0 1.7937 -1.5380 1.0396 C 0 0 0 0 0 0 2.1368 -2.5004 1.8928 N 0 0 0 0 0 0 3.4586 -2.3935 2.3453 C 0 0 0 0 0 0 4.1065 -1.3167 1.7859 C 0 0 0 0 0 0 3.0947 -0.4120 0.6932 S 0 0 0 0 0 0 3.9813 -3.3816 3.3009 C 0 0 0 0 0 0 3.5224 -4.7115 3.2340 C 0 0 0 0 0 0 4.0062 -5.7186 4.1069 C 0 0 0 0 0 0 4.9976 -5.3875 5.0762 C 0 0 0 0 0 0 5.4488 -4.0443 5.1350 C 0 0 0 0 0 0 4.9479 -3.0493 4.2766 C 0 0 0 0 0 0 5.4246 -1.7720 4.4231 O 0 0 0 0 0 0 4.5670 -0.9441 5.1949 C 0 0 0 0 0 0 5.5712 -6.4511 6.0491 C 0 0 0 0 0 0 6.6348 -5.8758 7.0151 C 0 0 0 0 0 0 4.4496 -7.0318 6.9373 C 0 0 0 0 0 0 6.2684 -7.5827 5.2632 C 0 0 0 0 0 0 3.5498 -7.0196 4.0383 O 0 0 0 0 0 0 2.4687 -7.3257 3.1673 C 0 0 0 0 0 0 -1.6797 0.0984 1.1051 O 0 0 0 0 0 0 -0.4634 2.4737 1.0850 H 0 0 0 0 0 0 0.6799 1.2182 1.5452 H 0 0 0 0 0 0 0.8219 2.0049 -0.0275 H 0 0 0 0 0 0 -0.0847 -2.2372 0.5058 H 0 0 0 0 0 0 5.1247 -1.0084 1.9568 H 0 0 0 0 0 0 2.7853 -4.9352 2.4784 H 0 0 0 0 0 0 6.1907 -3.7266 5.8480 H 0 0 0 0 0 0 5.0012 0.0516 5.2821 H 0 0 0 0 0 0 3.5831 -0.8393 4.7353 H 0 0 0 0 0 0 4.4371 -1.3440 6.2015 H 0 0 0 0 0 0 6.2231 -5.0887 7.6481 H 0 0 0 0 0 0 7.0209 -6.6454 7.6842 H 0 0 0 0 0 0 7.4922 -5.4694 6.4771 H 0 0 0 0 0 0 3.6912 -7.5649 6.3669 H 0 0 0 0 0 0 4.8441 -7.7406 7.6655 H 0 0 0 0 0 0 3.9402 -6.2418 7.4900 H 0 0 0 0 0 0 7.0562 -7.1854 4.6225 H 0 0 0 0 0 0 6.7258 -8.3105 5.9336 H 0 0 0 0 0 0 5.5843 -8.1383 4.6246 H 0 0 0 0 0 0 1.5881 -6.7219 3.3922 H 0 0 0 0 0 0 2.7469 -7.1870 2.1218 H 0 0 0 0 0 0 2.1902 -8.3713 3.2957 H 0 0 0 0 0 0 -1.9302 -0.7791 0.8129 H 0 0 0 0 0 0 -1.0808 -1.5042 -2.5356 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 52 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03856978 > 2_S_28_4_1_3 > 4_R_8_6_2_5 > -36.9588 > 8.80075e-05 > 1 > 2_S_28_4_1_3 > 4_R_8_6_2_5 > 2_S_28_4_1_3 > 4_R_8_6_2_5 > ZINC03856978-395 $$$$ ZINC03856979 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 0.0989 2.9550 -1.2958 C 0 0 0 0 0 0 -0.9065 1.9816 -0.6665 C 0 0 2 0 0 0 -1.9042 2.2936 -0.9734 H 0 0 0 0 0 0 -0.8451 1.9304 0.8843 C 0 0 2 0 0 0 -1.0797 2.9032 1.3169 H 0 0 0 0 0 0 0.4919 1.4392 1.4583 C 0 0 0 0 0 0 0.6499 0.1930 1.4402 O 0 0 0 0 0 0 -1.7851 0.9405 1.3627 N 0 0 0 0 0 0 -3.1484 0.7818 1.4041 C 0 0 0 0 0 0 -3.7575 -0.3104 1.8599 N 0 0 0 0 0 0 -5.1551 -0.2325 1.7942 C 0 0 0 0 0 0 -5.5776 0.9734 1.2848 C 0 0 0 0 0 0 -4.2574 2.0294 0.8629 S 0 0 0 0 0 0 -5.9686 -1.3693 2.2518 C 0 0 0 0 0 0 -5.5020 -2.1642 3.3169 C 0 0 0 0 0 0 -6.2500 -3.2569 3.8234 C 0 0 0 0 0 0 -7.5214 -3.5588 3.2542 C 0 0 0 0 0 0 -7.9780 -2.7531 2.1802 C 0 0 0 0 0 0 -7.2183 -1.6842 1.6721 C 0 0 0 0 0 0 -7.7288 -0.9772 0.6139 O 0 0 0 0 0 0 -7.2002 -1.3913 -0.6376 C 0 0 0 0 0 0 -8.3882 -4.7345 3.7766 C 0 0 0 0 0 0 -9.7288 -4.8815 3.0173 C 0 0 0 0 0 0 -7.6425 -6.0752 3.6011 C 0 0 0 0 0 0 -8.7540 -4.5187 5.2612 C 0 0 0 0 0 0 -5.7845 -4.0340 4.8650 O 0 0 0 0 0 0 -4.4511 -3.8467 5.3209 C 0 0 0 0 0 0 -0.6820 0.6919 -1.2062 O 0 0 0 0 0 0 1.1268 2.6638 -1.0756 H 0 0 0 0 0 0 -0.0135 2.9898 -2.3789 H 0 0 0 0 0 0 -0.0456 3.9632 -0.9082 H 0 0 0 0 0 0 -1.1703 0.1751 1.6599 H 0 0 0 0 0 0 -6.5943 1.2948 1.1299 H 0 0 0 0 0 0 -4.5453 -1.8998 3.7400 H 0 0 0 0 0 0 -8.9253 -2.9324 1.7003 H 0 0 0 0 0 0 -6.1189 -1.2547 -0.6868 H 0 0 0 0 0 0 -7.4246 -2.4413 -0.8302 H 0 0 0 0 0 0 -7.6467 -0.8001 -1.4368 H 0 0 0 0 0 0 -9.5731 -5.0792 1.9560 H 0 0 0 0 0 0 -10.3169 -5.7128 3.4073 H 0 0 0 0 0 0 -10.3474 -3.9882 3.1122 H 0 0 0 0 0 0 -6.7268 -6.1301 4.1867 H 0 0 0 0 0 0 -8.2596 -6.9185 3.9116 H 0 0 0 0 0 0 -7.3675 -6.2356 2.5581 H 0 0 0 0 0 0 -9.2717 -3.5694 5.4019 H 0 0 0 0 0 0 -9.4094 -5.3083 5.6292 H 0 0 0 0 0 0 -7.8837 -4.5103 5.9147 H 0 0 0 0 0 0 -3.7292 -3.9610 4.5106 H 0 0 0 0 0 0 -4.3225 -2.8689 5.7867 H 0 0 0 0 0 0 -4.2207 -4.6003 6.0735 H 0 0 0 0 0 0 -0.1626 0.2396 -0.5394 H 0 0 0 0 0 0 1.2765 2.2809 1.9373 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 52 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03856979 > 2_R_28_4_1_3 > 4_R_8_6_2_5 > -35.167 > 6.63971e-05 > 1 > 2_R_28_4_1_3 > 4_R_8_6_2_5 > 2_R_28_4_1_3 > 4_R_8_6_2_5 > ZINC03856979-396 $$$$ ZINC03856981 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -1.0172 8.9118 0.3554 C 0 0 0 0 0 0 -1.0742 7.4537 -0.1443 C 0 0 0 0 0 0 -1.7744 7.3713 -1.5101 C 0 0 0 0 0 0 0.2984 6.7261 -0.1478 C 0 0 1 0 0 0 0.1890 5.7047 -0.5139 H 0 0 0 0 0 0 1.4340 7.4094 -0.9402 C 0 0 0 0 0 0 2.3071 7.9944 -0.2447 O 0 0 0 0 0 0 0.8468 6.6987 1.1872 N 0 0 0 0 0 0 1.3719 5.6491 1.9003 C 0 0 0 0 0 0 0.7878 4.4597 2.0511 N 0 0 0 0 0 0 1.5744 3.5598 2.7778 C 0 0 0 0 0 0 2.7440 4.1298 3.2237 C 0 0 0 0 0 0 2.9204 5.7848 2.7098 S 0 0 0 0 0 0 1.1095 2.1934 3.0313 C 0 0 0 0 0 0 1.0770 1.7667 4.3739 C 0 0 0 0 0 0 0.6286 0.4786 4.7369 C 0 0 0 0 0 0 0.2032 -0.3915 3.7065 C 0 0 0 0 0 0 0.2307 0.0095 2.3477 C 0 0 0 0 0 0 0.7000 1.2977 2.0056 C 0 0 0 0 0 0 0.7048 1.6160 0.6656 O 0 0 0 0 0 0 1.9425 2.0486 0.1166 C 0 0 0 0 0 0 -0.1617 -0.8084 1.3067 O 0 0 0 0 0 0 -0.8155 -2.0299 1.6100 C 0 0 0 0 0 0 0.6083 0.0780 6.2231 C 0 0 0 0 0 0 -0.3259 1.0286 6.9974 C 0 0 0 0 0 0 0.1070 -1.3641 6.4553 C 0 0 0 0 0 0 2.0335 0.1760 6.8027 C 0 0 0 0 0 0 -0.4048 9.5302 -0.3018 H 0 0 0 0 0 0 -2.0118 9.3534 0.3988 H 0 0 0 0 0 0 -0.5867 8.9707 1.3550 H 0 0 0 0 0 0 -1.7055 6.9065 0.5564 H 0 0 0 0 0 0 -1.8535 6.3363 -1.8427 H 0 0 0 0 0 0 -2.7796 7.7890 -1.4692 H 0 0 0 0 0 0 -1.2137 7.9157 -2.2712 H 0 0 0 0 0 0 1.6215 7.3541 0.9196 H 0 0 0 0 0 0 3.5202 3.6679 3.8092 H 0 0 0 0 0 0 1.3888 2.4635 5.1371 H 0 0 0 0 0 0 -0.1445 -1.3783 3.9552 H 0 0 0 0 0 0 2.8017 1.7501 0.7193 H 0 0 0 0 0 0 1.9575 3.1316 -0.0059 H 0 0 0 0 0 0 2.0658 1.6110 -0.8736 H 0 0 0 0 0 0 -0.1417 -2.7281 2.1078 H 0 0 0 0 0 0 -1.6974 -1.8681 2.2315 H 0 0 0 0 0 0 -1.1472 -2.4972 0.6830 H 0 0 0 0 0 0 -1.3388 0.9971 6.5939 H 0 0 0 0 0 0 -0.3841 0.7614 8.0528 H 0 0 0 0 0 0 0.0084 2.0650 6.9487 H 0 0 0 0 0 0 0.7401 -2.0963 5.9527 H 0 0 0 0 0 0 0.1088 -1.6175 7.5159 H 0 0 0 0 0 0 -0.9157 -1.4969 6.1002 H 0 0 0 0 0 0 2.4294 1.1902 6.7535 H 0 0 0 0 0 0 2.0600 -0.1251 7.8503 H 0 0 0 0 0 0 2.7235 -0.4693 6.2577 H 0 0 0 0 0 0 1.4512 7.2883 -2.1800 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 54 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03856981 > 4_S_8_6_2_5 > -24.2508 > 6.87907e-05 > 1 > 4_S_8_6_2_5 > 4_S_8_6_2_5 > ZINC03856981-397 $$$$ ZINC03856982 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -0.5814 3.9010 2.7202 C 0 0 0 0 0 0 -0.7924 2.3891 2.9015 C 0 0 0 0 0 0 -0.0200 1.8718 4.1319 C 0 0 0 0 0 0 -2.2979 1.9944 2.8874 C 0 0 2 0 0 0 -2.7793 2.3791 1.9885 H 0 0 0 0 0 0 -3.1304 2.4614 4.0999 C 0 0 0 0 0 0 -3.4372 1.5772 4.9397 O 0 0 0 0 0 0 -2.4339 0.5545 2.9065 N 0 0 0 0 0 0 -2.3095 -0.4752 2.0052 C 0 0 0 0 0 0 -2.5739 -1.7541 2.2686 N 0 0 0 0 0 0 -2.3866 -2.5926 1.1632 C 0 0 0 0 0 0 -1.9501 -1.9015 0.0567 C 0 0 0 0 0 0 -1.7880 -0.1933 0.3533 S 0 0 0 0 0 0 -2.6193 -4.0390 1.2586 C 0 0 0 0 0 0 -1.6489 -4.8990 0.7057 C 0 0 0 0 0 0 -1.7907 -6.3035 0.7412 C 0 0 0 0 0 0 -2.9490 -6.8413 1.3503 C 0 0 0 0 0 0 -3.9420 -6.0000 1.9104 C 0 0 0 0 0 0 -3.7783 -4.5983 1.8550 C 0 0 0 0 0 0 -4.7597 -3.8168 2.4113 O 0 0 0 0 0 0 -5.6301 -3.2147 1.4685 C 0 0 0 0 0 0 -5.0958 -6.4727 2.5025 O 0 0 0 0 0 0 -5.1943 -7.8596 2.7829 C 0 0 0 0 0 0 -0.6891 -7.1879 0.1293 C 0 0 0 0 0 0 -0.9942 -8.6979 0.2373 C 0 0 0 0 0 0 -0.5281 -6.8497 -1.3661 C 0 0 0 0 0 0 0.6429 -6.9266 0.8598 C 0 0 0 0 0 0 -0.9711 4.4562 3.5747 H 0 0 0 0 0 0 0.4744 4.1471 2.6147 H 0 0 0 0 0 0 -1.1025 4.2626 1.8339 H 0 0 0 0 0 0 -0.3392 1.9176 2.0301 H 0 0 0 0 0 0 -0.1002 0.7886 4.2239 H 0 0 0 0 0 0 1.0385 2.1202 4.0692 H 0 0 0 0 0 0 -0.4118 2.3058 5.0526 H 0 0 0 0 0 0 -2.9148 0.4142 3.8110 H 0 0 0 0 0 0 -1.7265 -2.2961 -0.9194 H 0 0 0 0 0 0 -0.7701 -4.4583 0.2604 H 0 0 0 0 0 0 -3.0839 -7.9077 1.3878 H 0 0 0 0 0 0 -5.1113 -2.4947 0.8357 H 0 0 0 0 0 0 -6.0995 -3.9659 0.8323 H 0 0 0 0 0 0 -6.4194 -2.6805 1.9969 H 0 0 0 0 0 0 -5.2541 -8.4468 1.8659 H 0 0 0 0 0 0 -4.3529 -8.2071 3.3841 H 0 0 0 0 0 0 -6.1048 -8.0452 3.3524 H 0 0 0 0 0 0 -1.9154 -8.9612 -0.2837 H 0 0 0 0 0 0 -0.1969 -9.2952 -0.2061 H 0 0 0 0 0 0 -1.0874 -9.0164 1.2764 H 0 0 0 0 0 0 -0.2272 -5.8142 -1.5243 H 0 0 0 0 0 0 0.2293 -7.4764 -1.8376 H 0 0 0 0 0 0 -1.4636 -7.0027 -1.9056 H 0 0 0 0 0 0 0.5525 -7.1365 1.9264 H 0 0 0 0 0 0 1.4442 -7.5540 0.4685 H 0 0 0 0 0 0 0.9712 -5.8919 0.7616 H 0 0 0 0 0 0 -3.4880 3.6561 4.1341 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 54 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03856982 > 4_R_8_6_2_5 > -22.3182 > 5.59371e-05 > 1 > 4_R_8_6_2_5 > 4_R_8_6_2_5 > ZINC03856982-398 $$$$ ZINC03856984 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 4.4361 -1.9122 6.3409 C 0 0 0 0 0 0 3.1537 -1.4882 5.6132 C 0 0 1 0 0 0 3.3668 -0.5625 5.0794 H 0 0 0 0 0 0 2.6250 -2.5453 4.6060 C 0 0 1 0 0 0 3.3570 -2.7375 3.8213 H 0 0 0 0 0 0 2.2089 -3.8814 5.2381 C 0 0 0 0 0 0 1.0844 -3.8740 5.7980 O 0 0 0 0 0 0 1.3928 -2.0645 4.0204 N 0 0 0 0 0 0 1.0099 -1.0616 3.1638 C 0 0 0 0 0 0 -0.2545 -0.7992 2.8413 N 0 0 0 0 0 0 -0.3882 0.2719 1.9468 C 0 0 0 0 0 0 0.8327 0.8057 1.6041 C 0 0 0 0 0 0 2.1681 -0.0058 2.3753 S 0 0 0 0 0 0 -1.7302 0.6850 1.5056 C 0 0 0 0 0 0 -2.8200 0.5226 2.3863 C 0 0 0 0 0 0 -4.1306 0.9107 2.0315 C 0 0 0 0 0 0 -4.3357 1.4811 0.7531 C 0 0 0 0 0 0 -3.2604 1.6549 -0.1533 C 0 0 0 0 0 0 -1.9614 1.2503 0.2272 C 0 0 0 0 0 0 -0.9351 1.4127 -0.6693 O 0 0 0 0 0 0 -0.7638 0.2900 -1.5192 C 0 0 0 0 0 0 -3.4012 2.1986 -1.4149 O 0 0 0 0 0 0 -4.6883 2.6287 -1.8288 C 0 0 0 0 0 0 -5.2741 0.6987 3.0405 C 0 0 0 0 0 0 -4.9763 1.4904 4.3293 C 0 0 0 0 0 0 -6.6463 1.1670 2.5090 C 0 0 0 0 0 0 -5.3901 -0.8012 3.3777 C 0 0 0 0 0 0 2.1618 -1.1998 6.5816 O 0 0 0 0 0 0 5.2281 -2.1382 5.6273 H 0 0 0 0 0 0 4.7917 -1.1224 7.0018 H 0 0 0 0 0 0 4.2744 -2.8061 6.9448 H 0 0 0 0 0 0 0.6831 -2.6477 4.4754 H 0 0 0 0 0 0 1.0182 1.6327 0.9387 H 0 0 0 0 0 0 -2.6335 0.0886 3.3581 H 0 0 0 0 0 0 -5.3258 1.7848 0.4627 H 0 0 0 0 0 0 -0.5426 -0.6117 -0.9459 H 0 0 0 0 0 0 0.0703 0.4686 -2.1972 H 0 0 0 0 0 0 -1.6550 0.1097 -2.1219 H 0 0 0 0 0 0 -4.6222 3.0377 -2.8368 H 0 0 0 0 0 0 -5.3959 1.7990 -1.8559 H 0 0 0 0 0 0 -5.0740 3.4152 -1.1788 H 0 0 0 0 0 0 -4.8636 2.5547 4.1206 H 0 0 0 0 0 0 -5.7779 1.3807 5.0602 H 0 0 0 0 0 0 -4.0585 1.1562 4.8139 H 0 0 0 0 0 0 -6.9364 0.6226 1.6097 H 0 0 0 0 0 0 -7.4320 1.0012 3.2469 H 0 0 0 0 0 0 -6.6469 2.2330 2.2791 H 0 0 0 0 0 0 -4.4817 -1.1915 3.8377 H 0 0 0 0 0 0 -6.2056 -0.9934 4.0753 H 0 0 0 0 0 0 -5.5770 -1.3932 2.4811 H 0 0 0 0 0 0 1.6174 -1.9888 6.6092 H 0 0 0 0 0 0 2.9678 -4.8614 5.1072 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 52 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03856984 > 2_S_28_4_1_3 > 4_S_8_6_2_5 > -36.2647 > 0.000107713 > 1 > 2_S_28_4_1_3 > 4_S_8_6_2_5 > 2_S_28_4_1_3 > 4_S_8_6_2_5 > ZINC03856984-399 $$$$ ZINC03856985 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -0.7906 7.1949 -2.2469 C 0 0 0 0 0 0 -0.5020 7.8942 -0.9110 C 0 0 2 0 0 0 -0.2725 8.9444 -1.1012 H 0 0 0 0 0 0 0.6762 7.2720 -0.1245 C 0 0 1 0 0 0 1.5592 7.2009 -0.7601 H 0 0 0 0 0 0 1.0489 8.0915 1.1233 C 0 0 0 0 0 0 0.1008 8.3869 1.8887 O 0 0 0 0 0 0 0.2669 5.9439 0.2947 N 0 0 0 0 0 0 0.9556 4.9195 0.9042 C 0 0 0 0 0 0 0.3652 3.8676 1.4699 N 0 0 0 0 0 0 1.2790 2.9757 2.0422 C 0 0 0 0 0 0 2.5817 3.3849 1.8858 C 0 0 0 0 0 0 2.7092 4.8833 1.0078 S 0 0 0 0 0 0 0.8124 1.7800 2.7449 C 0 0 0 0 0 0 1.1751 1.6228 4.0962 C 0 0 0 0 0 0 0.7700 0.4964 4.8456 C 0 0 0 0 0 0 -0.0156 -0.4879 4.1992 C 0 0 0 0 0 0 -0.3896 -0.3535 2.8384 C 0 0 0 0 0 0 0.0339 0.7809 2.1119 C 0 0 0 0 0 0 -0.3396 0.8886 0.7956 O 0 0 0 0 0 0 0.6757 0.5155 -0.1197 C 0 0 0 0 0 0 -1.1415 -1.2892 2.1567 O 0 0 0 0 0 0 -1.7610 -2.3282 2.8975 C 0 0 0 0 0 0 1.1862 0.3877 6.3237 C 0 0 0 0 0 0 0.6150 1.5867 7.1062 C 0 0 0 0 0 0 0.6764 -0.9017 7.0036 C 0 0 0 0 0 0 2.7242 0.3947 6.4279 C 0 0 0 0 0 0 -1.6682 7.8398 -0.1076 O 0 0 0 0 0 0 -1.0685 6.1514 -2.0977 H 0 0 0 0 0 0 -1.6079 7.6859 -2.7742 H 0 0 0 0 0 0 0.0877 7.2167 -2.8913 H 0 0 0 0 0 0 -0.7003 6.0097 0.5786 H 0 0 0 0 0 0 3.4745 2.8987 2.2391 H 0 0 0 0 0 0 1.7636 2.4015 4.5585 H 0 0 0 0 0 0 -0.3342 -1.3565 4.7477 H 0 0 0 0 0 0 1.0212 -0.5017 0.0695 H 0 0 0 0 0 0 1.5307 1.1902 -0.0723 H 0 0 0 0 0 0 0.2795 0.5529 -1.1341 H 0 0 0 0 0 0 -1.0218 -3.0090 3.3211 H 0 0 0 0 0 0 -2.3894 -1.9305 3.6957 H 0 0 0 0 0 0 -2.4006 -2.9090 2.2332 H 0 0 0 0 0 0 -0.4726 1.6221 7.0316 H 0 0 0 0 0 0 0.8704 1.5334 8.1647 H 0 0 0 0 0 0 0.9938 2.5393 6.7351 H 0 0 0 0 0 0 1.0654 -1.7958 6.5151 H 0 0 0 0 0 0 0.9895 -0.9480 8.0472 H 0 0 0 0 0 0 -0.4129 -0.9558 6.9977 H 0 0 0 0 0 0 3.1582 1.3178 6.0436 H 0 0 0 0 0 0 3.0545 0.2956 7.4623 H 0 0 0 0 0 0 3.1600 -0.4298 5.8627 H 0 0 0 0 0 0 -1.3437 8.1222 0.7592 H 0 0 0 0 0 0 2.2545 8.3620 1.2994 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 52 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03856985 > 2_R_28_4_1_3 > 4_S_8_6_2_5 > -31.962 > 8.81981e-05 > 1 > 2_R_28_4_1_3 > 4_S_8_6_2_5 > 2_R_28_4_1_3 > 4_S_8_6_2_5 > ZINC03856985-400 $$$$ ZINC03856986 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 0.4388 -0.4739 -0.3439 C 0 0 0 0 0 0 0.4074 -1.2576 0.9733 C 0 0 1 0 0 0 1.3728 -1.7390 1.1406 H 0 0 0 0 0 0 0.0288 -0.4166 2.2107 C 0 0 2 0 0 0 -0.8578 0.1912 2.0267 H 0 0 0 0 0 0 1.1659 0.4846 2.7425 C 0 0 0 0 0 0 1.6681 0.1406 3.8462 O 0 0 0 0 0 0 -0.1983 -1.3048 3.3329 N 0 0 0 0 0 0 -1.3138 -1.5711 4.0865 C 0 0 0 0 0 0 -2.5360 -1.7044 3.5789 N 0 0 0 0 0 0 -3.5068 -1.9990 4.5460 C 0 0 0 0 0 0 -2.9545 -2.1066 5.8024 C 0 0 0 0 0 0 -1.2329 -1.8301 5.8159 S 0 0 0 0 0 0 -4.9114 -2.1612 4.1345 C 0 0 0 0 0 0 -5.1935 -2.6194 2.8301 C 0 0 0 0 0 0 -6.5163 -2.8066 2.3735 C 0 0 0 0 0 0 -7.5773 -2.5274 3.2667 C 0 0 0 0 0 0 -7.3253 -2.0639 4.5819 C 0 0 0 0 0 0 -5.9910 -1.8776 5.0074 C 0 0 0 0 0 0 -5.7685 -1.4113 6.2788 O 0 0 0 0 0 0 -5.7246 0.0052 6.3456 C 0 0 0 0 0 0 -8.3191 -1.7682 5.4940 O 0 0 0 0 0 0 -9.6723 -1.9362 5.1019 C 0 0 0 0 0 0 -6.7488 -3.3001 0.9337 C 0 0 0 0 0 0 -8.2442 -3.4486 0.5780 C 0 0 0 0 0 0 -6.1289 -2.2970 -0.0596 C 0 0 0 0 0 0 -6.0840 -4.6785 0.7486 C 0 0 0 0 0 0 -0.5901 -2.2540 0.8718 O 0 0 0 0 0 0 1.2030 0.3035 -0.3123 H 0 0 0 0 0 0 0.6630 -1.1283 -1.1853 H 0 0 0 0 0 0 -0.5179 0.0117 -0.5344 H 0 0 0 0 0 0 0.6080 -0.9284 3.8888 H 0 0 0 0 0 0 -3.4682 -2.3297 6.7231 H 0 0 0 0 0 0 -4.3657 -2.8286 2.1678 H 0 0 0 0 0 0 -8.5929 -2.6648 2.9402 H 0 0 0 0 0 0 -6.6724 0.4463 6.0341 H 0 0 0 0 0 0 -5.5294 0.3171 7.3713 H 0 0 0 0 0 0 -4.9295 0.4081 5.7160 H 0 0 0 0 0 0 -9.9256 -1.2924 4.2586 H 0 0 0 0 0 0 -9.8869 -2.9743 4.8451 H 0 0 0 0 0 0 -10.3224 -1.6615 5.9323 H 0 0 0 0 0 0 -8.7728 -2.4981 0.6581 H 0 0 0 0 0 0 -8.3724 -3.7970 -0.4474 H 0 0 0 0 0 0 -8.7421 -4.1728 1.2237 H 0 0 0 0 0 0 -5.0508 -2.1984 0.0727 H 0 0 0 0 0 0 -6.2935 -2.6022 -1.0932 H 0 0 0 0 0 0 -6.5604 -1.3030 0.0632 H 0 0 0 0 0 0 -6.4830 -5.4066 1.4555 H 0 0 0 0 0 0 -6.2478 -5.0695 -0.2559 H 0 0 0 0 0 0 -5.0049 -4.6371 0.8996 H 0 0 0 0 0 0 -0.8544 -2.3540 1.7838 H 0 0 0 0 0 0 1.4778 1.4968 2.0871 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 52 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03856986 > 2_S_28_4_1_3 > 4_R_8_6_2_5 > -41.5096 > 0.000106386 > 1 > 2_S_28_4_1_3 > 4_R_8_6_2_5 > 2_S_28_4_1_3 > 4_R_8_6_2_5 > ZINC03856986-401 $$$$ ZINC03856987 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 1.1618 0.0027 1.1878 C 0 0 0 0 0 0 1.5743 0.3041 2.6361 C 0 0 2 0 0 0 2.0194 -0.5859 3.0848 H 0 0 0 0 0 0 0.4114 0.7949 3.5347 C 0 0 2 0 0 0 -0.0025 1.7287 3.1544 H 0 0 0 0 0 0 0.8244 1.0163 5.0035 C 0 0 0 0 0 0 0.1521 0.4138 5.8776 O 0 0 0 0 0 0 -0.6290 -0.2048 3.6204 N 0 0 0 0 0 0 -1.8665 -0.3299 3.0353 C 0 0 0 0 0 0 -2.7988 -1.1989 3.4207 N 0 0 0 0 0 0 -3.9938 -1.0851 2.6995 C 0 0 0 0 0 0 -3.9192 -0.1084 1.7327 C 0 0 0 0 0 0 -2.3806 0.7066 1.7153 S 0 0 0 0 0 0 -5.1430 -1.9587 2.9802 C 0 0 0 0 0 0 -5.8835 -2.4435 1.8822 C 0 0 0 0 0 0 -7.0110 -3.2769 2.0505 C 0 0 0 0 0 0 -7.3942 -3.6216 3.3678 C 0 0 0 0 0 0 -6.6711 -3.1478 4.4901 C 0 0 0 0 0 0 -5.5510 -2.3102 4.2935 C 0 0 0 0 0 0 -4.8741 -1.8801 5.4069 O 0 0 0 0 0 0 -5.1545 -0.5414 5.7799 C 0 0 0 0 0 0 -7.0087 -3.4444 5.7954 O 0 0 0 0 0 0 -8.0079 -4.4224 6.0338 C 0 0 0 0 0 0 -7.7695 -3.7788 0.8083 C 0 0 0 0 0 0 -8.9817 -4.6697 1.1571 C 0 0 0 0 0 0 -8.2927 -2.5733 0.0022 C 0 0 0 0 0 0 -6.8168 -4.6101 -0.0734 C 0 0 0 0 0 0 2.5682 1.3045 2.5824 O 0 0 0 0 0 0 0.7110 0.8772 0.7197 H 0 0 0 0 0 0 2.0240 -0.2937 0.5912 H 0 0 0 0 0 0 0.4388 -0.8116 1.1485 H 0 0 0 0 0 0 -0.6100 -0.3518 4.6479 H 0 0 0 0 0 0 -4.6857 0.1916 1.0391 H 0 0 0 0 0 0 -5.5607 -2.1755 0.8881 H 0 0 0 0 0 0 -8.2510 -4.2526 3.5243 H 0 0 0 0 0 0 -4.8617 0.1694 5.0071 H 0 0 0 0 0 0 -6.2161 -0.4097 5.9920 H 0 0 0 0 0 0 -4.5969 -0.2945 6.6832 H 0 0 0 0 0 0 -7.7609 -5.3712 5.5554 H 0 0 0 0 0 0 -8.0818 -4.6036 7.1059 H 0 0 0 0 0 0 -8.9855 -4.0838 5.6889 H 0 0 0 0 0 0 -9.7150 -4.1341 1.7612 H 0 0 0 0 0 0 -9.4971 -5.0064 0.2571 H 0 0 0 0 0 0 -8.6798 -5.5650 1.7022 H 0 0 0 0 0 0 -7.4851 -1.9354 -0.3565 H 0 0 0 0 0 0 -8.8576 -2.8938 -0.8736 H 0 0 0 0 0 0 -8.9524 -1.9523 0.6094 H 0 0 0 0 0 0 -6.4127 -5.4594 0.4790 H 0 0 0 0 0 0 -7.3265 -5.0033 -0.9534 H 0 0 0 0 0 0 -5.9694 -4.0250 -0.4307 H 0 0 0 0 0 0 2.6215 1.6197 3.4934 H 0 0 0 0 0 0 1.8181 1.7458 5.2076 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 52 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03856987 > 2_R_28_4_1_3 > 4_R_8_6_2_5 > -33.8393 > 5.47749e-05 > 1 > 2_R_28_4_1_3 > 4_R_8_6_2_5 > 2_R_28_4_1_3 > 4_R_8_6_2_5 > ZINC03856987-402 $$$$ ZINC03857331 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.2427 1.7620 0.9330 C 0 0 0 0 0 0 -3.8962 2.3847 0.6284 C 0 0 0 0 0 0 -3.7388 3.7807 0.6410 C 0 0 0 0 0 0 -2.4720 4.3412 0.3953 C 0 0 0 0 0 0 -1.3643 3.5063 0.1236 C 0 0 0 0 0 0 -1.5102 2.0926 0.0751 C 0 0 0 0 0 0 -2.7908 1.5565 0.3542 C 0 0 0 0 0 0 -0.2719 1.2966 -0.2148 C 0 0 0 0 0 0 -0.0951 0.0766 -0.5527 N 0 0 0 0 0 0 -1.1139 -0.9475 -0.7367 C 0 0 1 0 0 0 -2.0193 -0.5211 -1.1648 H 0 0 0 0 0 0 -0.5919 -1.9898 -1.7715 C 0 0 0 0 0 0 -1.6234 -3.0903 -2.0937 C 0 0 0 0 0 0 -0.1326 -1.3338 -3.0917 C 0 0 0 0 0 0 -1.4567 -1.6149 0.6240 C 0 0 0 0 0 0 -0.5318 -1.8128 1.4441 O 0 0 0 0 0 0 0.9847 2.0521 -0.1628 C 0 0 0 0 0 0 1.0157 3.3976 -0.0844 C 0 0 0 0 0 0 -0.1503 4.1262 -0.0847 O 0 0 0 0 0 0 2.2659 4.1860 -0.0954 C 0 0 0 0 0 0 3.4839 3.6458 -0.5651 C 0 0 0 0 0 0 4.6607 4.4202 -0.5506 C 0 0 0 0 0 0 4.6409 5.7504 -0.0630 C 0 0 0 0 0 0 3.4232 6.2818 0.4048 C 0 0 0 0 0 0 2.2457 5.5096 0.3918 C 0 0 0 0 0 0 5.7432 6.5757 -0.0130 O 0 0 0 0 0 0 6.9892 6.0506 -0.4459 C 0 0 0 0 0 0 -2.2909 5.8458 0.4325 C 0 0 0 0 0 0 -5.3861 1.6918 2.0113 H 0 0 0 0 0 0 -6.0526 2.3551 0.5093 H 0 0 0 0 0 0 -5.3072 0.7542 0.5191 H 0 0 0 0 0 0 -4.5855 4.4150 0.8575 H 0 0 0 0 0 0 -2.9579 0.4974 0.4012 H 0 0 0 0 0 0 0.2752 -2.4808 -1.3256 H 0 0 0 0 0 0 -2.5441 -2.6619 -2.4895 H 0 0 0 0 0 0 -1.2355 -3.7994 -2.8240 H 0 0 0 0 0 0 -1.8874 -3.6611 -1.2025 H 0 0 0 0 0 0 -0.9442 -0.7685 -3.5493 H 0 0 0 0 0 0 0.7001 -0.6495 -2.9302 H 0 0 0 0 0 0 0.2042 -2.0826 -3.8078 H 0 0 0 0 0 0 1.8797 1.4498 -0.1874 H 0 0 0 0 0 0 3.5308 2.6386 -0.9508 H 0 0 0 0 0 0 5.5660 3.9659 -0.9215 H 0 0 0 0 0 0 3.3937 7.2932 0.7817 H 0 0 0 0 0 0 1.3257 5.9368 0.7630 H 0 0 0 0 0 0 7.2869 5.1872 0.1508 H 0 0 0 0 0 0 6.9585 5.7696 -1.4994 H 0 0 0 0 0 0 7.7602 6.8122 -0.3305 H 0 0 0 0 0 0 -1.8920 6.1990 -0.5187 H 0 0 0 0 0 0 -3.2335 6.3594 0.6204 H 0 0 0 0 0 0 -1.5889 6.1175 1.2211 H 0 0 0 0 0 0 -2.6597 -1.8996 0.8190 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03857331 > 10_S_9_15_12_11 > 27.8847 > 9.14343e-05 > 1 > 10_S_9_15_12_11 > 10_S_9_15_12_11 > ZINC03857331-403 $$$$ ZINC03857332 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.9715 0.8124 -0.4343 C 0 0 0 0 0 0 -1.6850 1.6112 -0.4082 C 0 0 0 0 0 0 -1.6992 2.9964 -0.6398 C 0 0 0 0 0 0 -0.4893 3.7138 -0.6406 C 0 0 0 0 0 0 0.7345 3.0485 -0.3998 C 0 0 0 0 0 0 0.7684 1.6503 -0.1383 C 0 0 0 0 0 0 -0.4651 0.9532 -0.1602 C 0 0 0 0 0 0 2.1209 1.0408 0.1007 C 0 0 0 0 0 0 2.4863 -0.1044 0.5386 N 0 0 0 0 0 0 1.6375 -1.2325 0.8911 C 0 0 2 0 0 0 0.7570 -0.8772 1.4233 H 0 0 0 0 0 0 2.4109 -2.1179 1.9147 C 0 0 0 0 0 0 1.5171 -3.1807 2.5792 C 0 0 0 0 0 0 3.6923 -2.7640 1.3486 C 0 0 0 0 0 0 1.1678 -2.0127 -0.3701 C 0 0 0 0 0 0 1.9011 -2.0181 -1.3852 O 0 0 0 0 0 0 3.2634 1.9230 -0.1636 C 0 0 0 0 0 0 3.1202 3.2361 -0.4309 C 0 0 0 0 0 0 1.8765 3.8207 -0.4307 O 0 0 0 0 0 0 4.2597 4.1531 -0.6444 C 0 0 0 0 0 0 5.5665 3.8315 -0.2145 C 0 0 0 0 0 0 6.6332 4.7227 -0.4443 C 0 0 0 0 0 0 6.4119 5.9530 -1.1116 C 0 0 0 0 0 0 5.1068 6.2664 -1.5384 C 0 0 0 0 0 0 4.0391 5.3769 -1.3103 C 0 0 0 0 0 0 7.3959 6.8804 -1.3768 O 0 0 0 0 0 0 8.7262 6.5700 -0.9901 C 0 0 0 0 0 0 -0.4961 5.2057 -0.9098 C 0 0 0 0 0 0 -3.3877 0.7367 0.5701 H 0 0 0 0 0 0 -3.7109 1.2769 -1.0863 H 0 0 0 0 0 0 -2.7857 -0.1984 -0.8023 H 0 0 0 0 0 0 -2.6347 3.5010 -0.8303 H 0 0 0 0 0 0 -0.5190 -0.1090 -0.0202 H 0 0 0 0 0 0 2.7289 -1.4509 2.7163 H 0 0 0 0 0 0 1.1742 -3.9161 1.8498 H 0 0 0 0 0 0 2.0495 -3.7135 3.3661 H 0 0 0 0 0 0 0.6313 -2.7253 3.0216 H 0 0 0 0 0 0 3.4575 -3.4736 0.5542 H 0 0 0 0 0 0 4.3566 -2.0127 0.9218 H 0 0 0 0 0 0 4.2447 -3.2968 2.1212 H 0 0 0 0 0 0 4.2274 1.4388 -0.1395 H 0 0 0 0 0 0 5.7668 2.9060 0.3040 H 0 0 0 0 0 0 7.6126 4.4351 -0.0959 H 0 0 0 0 0 0 4.9238 7.1991 -2.0506 H 0 0 0 0 0 0 3.0485 5.6362 -1.6543 H 0 0 0 0 0 0 8.8088 6.4495 0.0909 H 0 0 0 0 0 0 9.0841 5.6655 -1.4838 H 0 0 0 0 0 0 9.3856 7.3873 -1.2817 H 0 0 0 0 0 0 0.0812 5.4250 -1.8082 H 0 0 0 0 0 0 -1.5083 5.5837 -1.0521 H 0 0 0 0 0 0 -0.0453 5.7397 -0.0731 H 0 0 0 0 0 0 0.0404 -2.5515 -0.3001 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03857332 > 10_R_9_15_12_11 > 29.5398 > 5.77884e-05 > 1 > 10_R_9_15_12_11 > 10_R_9_15_12_11 > ZINC03857332-404 $$$$ ZINC03857333 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.3540 0.5216 0.5347 C 0 0 0 0 0 0 -0.5054 1.0223 1.6825 C 0 0 0 0 0 0 -1.8654 1.3163 1.4496 C 0 0 0 0 0 0 -2.7185 1.7734 2.4861 C 0 0 0 0 0 0 -4.1694 2.1187 2.3342 C 0 0 0 0 0 0 -4.9853 1.9032 1.3740 N 0 0 0 0 0 0 -4.6840 1.1380 0.1855 C 0 0 0 0 0 0 -5.9779 0.7817 -0.5552 C 0 0 0 0 0 0 -5.6927 -0.0290 -1.8350 C 0 0 0 0 0 0 -6.9558 -0.4100 -2.6071 C 0 0 0 0 0 0 -8.0672 -0.0708 -2.1462 O 0 0 0 0 0 0 -4.7837 2.8004 3.4784 C 0 0 0 0 0 0 -4.1389 2.9649 4.6514 C 0 0 0 0 0 0 -2.8695 2.4668 4.8349 O 0 0 0 0 0 0 -2.1467 1.9756 3.7695 C 0 0 0 0 0 0 -0.7894 1.6830 4.0045 C 0 0 0 0 0 0 0.0375 1.2005 2.9730 C 0 0 0 0 0 0 1.4951 0.8911 3.2625 C 0 0 0 0 0 0 -4.7625 3.5878 5.8370 C 0 0 0 0 0 0 -6.1654 3.6611 5.9871 C 0 0 0 0 0 0 -6.7300 4.2739 7.1231 C 0 0 0 0 0 0 -5.9000 4.8276 8.1291 C 0 0 0 0 0 0 -4.5024 4.7519 7.9715 C 0 0 0 0 0 0 -3.9353 4.1392 6.8374 C 0 0 0 0 0 0 -6.3675 5.4441 9.2692 O 0 0 0 0 0 0 -7.7730 5.5367 9.4491 C 0 0 0 0 0 0 0.7619 -0.4627 0.7645 H 0 0 0 0 0 0 1.1805 1.2073 0.3485 H 0 0 0 0 0 0 -0.2210 0.4345 -0.3879 H 0 0 0 0 0 0 -2.2233 1.1950 0.4445 H 0 0 0 0 0 0 -4.0601 1.7234 -0.4909 H 0 0 0 0 0 0 -4.1683 0.2089 0.4343 H 0 0 0 0 0 0 -6.6371 0.2070 0.0970 H 0 0 0 0 0 0 -6.5237 1.6894 -0.8169 H 0 0 0 0 0 0 -5.0528 0.5391 -2.5088 H 0 0 0 0 0 0 -5.1657 -0.9503 -1.5906 H 0 0 0 0 0 0 -5.7900 3.1561 3.3167 H 0 0 0 0 0 0 -0.3882 1.8384 4.9949 H 0 0 0 0 0 0 2.1461 1.5092 2.6440 H 0 0 0 0 0 0 1.7433 1.0829 4.3065 H 0 0 0 0 0 0 1.7102 -0.1572 3.0547 H 0 0 0 0 0 0 -6.8254 3.2386 5.2442 H 0 0 0 0 0 0 -7.8060 4.3028 7.1966 H 0 0 0 0 0 0 -3.8584 5.1708 8.7304 H 0 0 0 0 0 0 -2.8606 4.0981 6.7374 H 0 0 0 0 0 0 -8.2402 6.1123 8.6489 H 0 0 0 0 0 0 -8.2339 4.5494 9.5017 H 0 0 0 0 0 0 -7.9825 6.0484 10.3883 H 0 0 0 0 0 0 -6.7733 -1.0485 -3.6650 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 17 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 49 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M CHG 1 49 -1 M END > ZINC03857333 > 5.0864 > 8.10978e-05 > 1 > ZINC03857333-405 $$$$ ZINC03857339 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.2171 -11.5981 1.1158 C 0 0 0 0 0 0 -1.5278 -10.9588 -0.2421 C 0 0 0 0 0 0 -1.4598 -9.4451 -0.1835 C 0 0 0 0 0 0 -2.6367 -8.6751 -0.1600 C 0 0 0 0 0 0 -2.5482 -7.2728 -0.1246 C 0 0 0 0 0 0 -1.2931 -6.6329 -0.0865 C 0 0 0 0 0 0 -0.0952 -7.3945 -0.0559 C 0 0 0 0 0 0 -0.2052 -8.8044 -0.1459 C 0 0 0 0 0 0 1.1900 -6.6288 -0.0212 C 0 0 0 0 0 0 2.3842 -7.0066 0.2114 N 0 0 0 0 0 0 2.7985 -8.2935 0.7508 C 0 0 1 0 0 0 1.9689 -8.7861 1.2524 H 0 0 0 0 0 0 3.3472 -9.1937 -0.4010 C 0 0 0 0 0 0 4.6674 -8.6864 -1.0140 C 0 0 0 0 0 0 3.4703 -10.6700 0.0149 C 0 0 0 0 0 0 3.7922 -8.0832 1.9231 C 0 0 0 0 0 0 4.5659 -7.0978 1.8944 O 0 0 0 0 0 0 1.0731 -5.1897 -0.2744 C 0 0 0 0 0 0 -0.1203 -4.5625 -0.3167 C 0 0 0 0 0 0 -1.2903 -5.2547 -0.0979 O 0 0 0 0 0 0 -0.2570 -3.1017 -0.4805 C 0 0 0 0 0 0 0.7872 -2.2201 -0.1332 C 0 0 0 0 0 0 0.6310 -0.8342 -0.3146 C 0 0 0 0 0 0 -0.5704 -0.3054 -0.8491 C 0 0 0 0 0 0 -1.6206 -1.1852 -1.2005 C 0 0 0 0 0 0 -1.4536 -2.5806 -1.0132 C 0 0 0 0 0 0 -2.7679 -0.6173 -1.7173 O 0 0 0 0 0 0 -3.8500 -1.4711 -2.0554 C 0 0 0 0 0 0 -0.7859 1.0427 -1.0523 O 0 0 0 0 0 0 0.2452 1.9511 -0.6979 C 0 0 0 0 0 0 -1.2684 -12.6851 1.0589 H 0 0 0 0 0 0 -0.2152 -11.3309 1.4563 H 0 0 0 0 0 0 -1.9237 -11.2670 1.8772 H 0 0 0 0 0 0 -2.5151 -11.2710 -0.5837 H 0 0 0 0 0 0 -0.8166 -11.3141 -0.9892 H 0 0 0 0 0 0 -3.6052 -9.1523 -0.1819 H 0 0 0 0 0 0 -3.4483 -6.6769 -0.1294 H 0 0 0 0 0 0 0.6679 -9.4288 -0.2020 H 0 0 0 0 0 0 2.6177 -9.1646 -1.2091 H 0 0 0 0 0 0 5.4811 -8.7280 -0.2887 H 0 0 0 0 0 0 4.9600 -9.2784 -1.8799 H 0 0 0 0 0 0 4.5756 -7.6479 -1.3327 H 0 0 0 0 0 0 3.7689 -11.2973 -0.8241 H 0 0 0 0 0 0 4.2133 -10.7908 0.8049 H 0 0 0 0 0 0 2.5241 -11.0495 0.3999 H 0 0 0 0 0 0 2.0106 -4.6682 -0.3991 H 0 0 0 0 0 0 1.7099 -2.5921 0.2887 H 0 0 0 0 0 0 1.4540 -0.1978 -0.0305 H 0 0 0 0 0 0 -2.2341 -3.2763 -1.2771 H 0 0 0 0 0 0 -4.6769 -0.8698 -2.4324 H 0 0 0 0 0 0 -3.5711 -2.1762 -2.8395 H 0 0 0 0 0 0 -4.2119 -2.0201 -1.1850 H 0 0 0 0 0 0 -0.0824 2.9676 -0.9148 H 0 0 0 0 0 0 0.4737 1.8990 0.3674 H 0 0 0 0 0 0 1.1533 1.7678 -1.2737 H 0 0 0 0 0 0 3.7517 -8.9302 2.8440 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 20 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 56 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03857339 > 11_S_10_16_13_12 > 37.7913 > 8.10091e-05 > 1 > 11_S_10_16_13_12 > 11_S_10_16_13_12 > ZINC03857339-406 $$$$ ZINC03857340 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.6413 4.4214 3.6902 C 0 0 0 0 0 0 -1.9976 3.7128 3.7819 C 0 0 0 0 0 0 -1.8574 2.2074 3.6646 C 0 0 0 0 0 0 -1.9993 1.3820 4.7926 C 0 0 0 0 0 0 -1.8331 -0.0056 4.6559 C 0 0 0 0 0 0 -1.5201 -0.5750 3.4050 C 0 0 0 0 0 0 -1.3676 0.2404 2.2489 C 0 0 0 0 0 0 -1.5547 1.6364 2.4125 C 0 0 0 0 0 0 -1.0302 -0.4628 0.9631 C 0 0 0 0 0 0 -0.8613 -0.0448 -0.2355 N 0 0 0 0 0 0 -0.8338 1.3324 -0.7071 C 0 0 2 0 0 0 -1.7243 1.8509 -0.3587 H 0 0 0 0 0 0 -0.9600 1.3101 -2.2608 C 0 0 0 0 0 0 -1.2338 2.7026 -2.8579 C 0 0 0 0 0 0 0.2260 0.6353 -2.9808 C 0 0 0 0 0 0 0.4238 2.0995 -0.2038 C 0 0 0 0 0 0 1.4766 1.4557 0.0094 O 0 0 0 0 0 0 -0.8811 -1.9197 1.0616 C 0 0 0 0 0 0 -1.0614 -2.5980 2.2117 C 0 0 0 0 0 0 -1.3761 -1.9448 3.3790 O 0 0 0 0 0 0 -0.8627 -4.0567 2.3262 C 0 0 0 0 0 0 -0.0217 -4.7580 1.4380 C 0 0 0 0 0 0 0.1356 -6.1499 1.5644 C 0 0 0 0 0 0 -0.5474 -6.8658 2.5791 C 0 0 0 0 0 0 -1.3933 -6.1678 3.4722 C 0 0 0 0 0 0 -1.5445 -4.7646 3.3367 C 0 0 0 0 0 0 -2.0348 -6.9139 4.4406 O 0 0 0 0 0 0 -2.8653 -6.2378 5.3721 C 0 0 0 0 0 0 -0.4368 -8.2302 2.7556 O 0 0 0 0 0 0 0.4196 -8.9555 1.8871 C 0 0 0 0 0 0 0.0334 4.0881 4.4785 H 0 0 0 0 0 0 -0.1563 4.2147 2.7331 H 0 0 0 0 0 0 -0.7543 5.5016 3.7735 H 0 0 0 0 0 0 -2.6493 4.0663 2.9817 H 0 0 0 0 0 0 -2.4899 3.9684 4.7202 H 0 0 0 0 0 0 -2.2221 1.8073 5.7596 H 0 0 0 0 0 0 -1.9355 -0.6449 5.5192 H 0 0 0 0 0 0 -1.4435 2.3267 1.5995 H 0 0 0 0 0 0 -1.8411 0.7094 -2.4872 H 0 0 0 0 0 0 -0.3833 3.3688 -2.7055 H 0 0 0 0 0 0 -1.4261 2.6460 -3.9285 H 0 0 0 0 0 0 -2.0987 3.1675 -2.3851 H 0 0 0 0 0 0 0.3953 -0.3723 -2.6014 H 0 0 0 0 0 0 0.0516 0.5624 -4.0533 H 0 0 0 0 0 0 1.1494 1.1955 -2.8285 H 0 0 0 0 0 0 -0.6138 -2.4155 0.1410 H 0 0 0 0 0 0 0.5226 -4.2368 0.6639 H 0 0 0 0 0 0 0.7927 -6.6439 0.8665 H 0 0 0 0 0 0 -2.1868 -4.2062 3.9990 H 0 0 0 0 0 0 -2.3019 -5.5036 5.9496 H 0 0 0 0 0 0 -3.7020 -5.7447 4.8755 H 0 0 0 0 0 0 -3.2795 -6.9611 6.0743 H 0 0 0 0 0 0 0.0915 -8.8804 0.8496 H 0 0 0 0 0 0 1.4520 -8.6129 1.9676 H 0 0 0 0 0 0 0.4003 -10.0097 2.1628 H 0 0 0 0 0 0 0.2781 3.3244 0.0069 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 20 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 56 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03857340 > 11_R_10_16_13_12 > 32.7528 > 8.96026e-05 > 1 > 11_R_10_16_13_12 > 11_R_10_16_13_12 > ZINC03857340-407 $$$$ ZINC03857958 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 10.9624 2.3296 6.1233 C 0 0 0 0 0 0 10.4502 3.3320 6.9635 C 0 0 0 0 0 0 9.0778 3.3496 7.2754 C 0 0 0 0 0 0 8.1876 2.3729 6.7669 C 0 0 0 0 0 0 8.7161 1.3636 5.9018 C 0 0 0 0 0 0 10.0962 1.3556 5.5946 C 0 0 0 0 0 0 7.8592 0.3187 5.2510 C 0 0 0 0 0 0 7.8956 -0.8348 5.6905 O 0 0 0 0 0 0 7.1839 0.7748 4.1289 N 0 0 0 0 0 0 5.9990 0.3050 3.9112 C 0 0 0 0 0 0 5.2645 0.7570 2.8312 N 0 0 0 0 0 0 5.5781 1.5273 2.2661 H 0 0 0 0 0 0 3.9922 0.2502 2.7081 C 0 0 0 0 0 0 3.6564 -0.6535 3.6397 C 0 0 0 0 0 0 4.9512 -0.9201 4.7960 S 0 0 0 0 0 0 2.3158 -1.3375 3.8475 C 0 0 0 0 0 0 1.9737 -2.3814 2.7641 C 0 0 0 0 0 0 0.4655 -2.5254 2.4575 C 0 0 0 0 0 0 -0.0261 -1.6641 1.2739 C 0 0 0 0 0 0 -0.2485 -0.1781 1.6095 C 0 0 0 0 0 0 -0.1801 0.7458 0.3821 C 0 0 0 0 0 0 0.0708 2.2206 0.7525 C 0 0 0 0 0 0 1.5530 2.6641 0.7745 C 0 0 0 0 0 0 2.4294 2.0982 1.9133 C 0 0 0 0 0 0 3.1367 0.7750 1.5664 C 0 0 0 0 0 0 6.7293 2.4675 7.1752 C 0 0 0 0 0 0 5.9763 1.4715 7.1009 O 0 0 0 0 0 0 12.0133 2.3109 5.8787 H 0 0 0 0 0 0 11.1017 4.0890 7.3721 H 0 0 0 0 0 0 8.6872 4.1208 7.9243 H 0 0 0 0 0 0 10.4881 0.5941 4.9369 H 0 0 0 0 0 0 1.5639 -0.5592 3.9360 H 0 0 0 0 0 0 2.3190 -1.8226 4.8244 H 0 0 0 0 0 0 2.3591 -3.3425 3.1071 H 0 0 0 0 0 0 2.5192 -2.1832 1.8417 H 0 0 0 0 0 0 -0.1351 -2.3463 3.3505 H 0 0 0 0 0 0 0.2868 -3.5681 2.1917 H 0 0 0 0 0 0 -0.9639 -2.0728 0.8957 H 0 0 0 0 0 0 0.6852 -1.7646 0.4534 H 0 0 0 0 0 0 0.4961 0.1571 2.3176 H 0 0 0 0 0 0 -1.2003 -0.0501 2.1262 H 0 0 0 0 0 0 -1.1208 0.6604 -0.1630 H 0 0 0 0 0 0 0.5948 0.4180 -0.3117 H 0 0 0 0 0 0 -0.4348 2.8368 0.0080 H 0 0 0 0 0 0 -0.4120 2.4636 1.7003 H 0 0 0 0 0 0 2.0209 2.4727 -0.1918 H 0 0 0 0 0 0 1.5537 3.7500 0.8798 H 0 0 0 0 0 0 1.8416 1.9917 2.8261 H 0 0 0 0 0 0 3.1986 2.8334 2.1554 H 0 0 0 0 0 0 3.7823 0.9328 0.7021 H 0 0 0 0 0 0 2.4342 0.0085 1.2564 H 0 0 0 0 0 0 6.3141 3.5618 7.6210 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 25 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC03857958 > 18.6585 > 0.000109361 > 1 > ZINC03857958-408 $$$$ ZINC03858021 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.8305 -6.9343 -0.6475 C 0 0 0 0 0 0 3.3861 -6.4905 0.7331 C 0 0 0 0 0 0 2.7175 -5.3532 1.0299 C 0 0 0 0 0 0 2.2720 -4.2528 0.0278 C 0 0 1 0 0 0 3.0945 -4.1623 -0.6830 H 0 0 0 0 0 0 1.0293 -4.5961 -0.7955 C 0 0 0 0 0 0 0.2961 -3.7658 -1.4053 N 0 0 0 0 0 0 0.5450 -2.3925 -1.2708 C 0 0 0 0 0 0 0.0187 -1.5975 -2.0417 O 0 0 0 0 0 0 1.3263 -1.9544 -0.2318 N 0 0 0 0 0 0 2.0689 -2.8047 0.5177 C 0 0 0 0 0 0 2.5445 -2.5081 1.6208 O 0 0 0 0 0 0 1.3155 -0.5681 0.1182 C 0 0 0 0 0 0 2.4823 0.2165 -0.0412 C 0 0 0 0 0 0 2.4750 1.5785 0.3164 C 0 0 0 0 0 0 1.3053 2.1666 0.8334 C 0 0 0 0 0 0 0.1397 1.3933 0.9913 C 0 0 0 0 0 0 0.1425 0.0308 0.6362 C 0 0 0 0 0 0 0.7172 -5.9322 -0.8669 O 0 0 0 0 0 0 3.4679 -5.1782 3.4534 C 0 0 0 0 0 0 3.0743 -4.5522 4.8017 C 0 0 0 0 0 0 4.1886 -4.6416 5.8296 C 0 0 0 0 0 0 4.8988 -3.5592 6.2040 C 0 0 0 0 0 0 5.9932 -3.5798 7.2562 C 0 0 0 0 0 0 5.9676 -4.8619 8.1038 C 0 0 0 0 0 0 5.7530 -6.1001 7.2261 C 0 0 0 0 0 0 4.4264 -6.0149 6.4506 C 0 0 0 0 0 0 4.9155 -7.0429 -0.6764 H 0 0 0 0 0 0 3.3934 -7.9056 -0.8835 H 0 0 0 0 0 0 3.5426 -6.2443 -1.4394 H 0 0 0 0 0 0 3.6567 -7.1889 1.5132 H 0 0 0 0 0 0 3.3879 -0.2136 -0.4431 H 0 0 0 0 0 0 3.3658 2.1770 0.1880 H 0 0 0 0 0 0 1.2993 3.2143 1.1005 H 0 0 0 0 0 0 -0.7605 1.8502 1.3774 H 0 0 0 0 0 0 -0.7657 -0.5425 0.7531 H 0 0 0 0 0 0 0.0031 -5.9804 -1.4922 H 0 0 0 0 0 0 3.7094 -6.2334 3.5810 H 0 0 0 0 0 0 4.3671 -4.6862 3.0765 H 0 0 0 0 0 0 2.8159 -3.5007 4.6589 H 0 0 0 0 0 0 2.1875 -5.0335 5.2176 H 0 0 0 0 0 0 4.7119 -2.5962 5.7490 H 0 0 0 0 0 0 5.8883 -2.7084 7.9041 H 0 0 0 0 0 0 6.9547 -3.4806 6.7508 H 0 0 0 0 0 0 5.1651 -4.7985 8.8405 H 0 0 0 0 0 0 6.8952 -4.9524 8.6713 H 0 0 0 0 0 0 5.7710 -7.0030 7.8384 H 0 0 0 0 0 0 6.5851 -6.1895 6.5260 H 0 0 0 0 0 0 3.5966 -6.2253 7.1272 H 0 0 0 0 0 0 4.4141 -6.7948 5.6904 H 0 0 0 0 0 0 2.3838 -5.0306 2.4573 N 0 3 0 0 0 0 1.5776 -5.5591 2.7610 H 0 0 0 0 0 0 2.1589 -4.0377 2.4996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M CHG 1 51 1 M END > ZINC03858021 > 4_S_11_6_3_5 > 27.6522 > 8.63362e-05 > 1 > 4_S_11_6_3_5 > 4_S_11_6_3_5 > ZINC03858021-409 $$$$ ZINC03862652 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -1.3079 14.2757 0.7424 C 0 0 0 0 0 0 -1.3255 12.7480 0.8707 C 0 0 0 0 0 0 -0.2387 12.0750 0.0154 C 0 0 0 0 0 0 -0.2905 10.5336 0.0280 C 0 0 0 0 0 0 0.6519 9.9496 -1.0445 C 0 0 0 0 0 0 0.6167 8.4126 -1.0628 C 0 0 0 0 0 0 0.9622 7.8272 0.3188 C 0 0 0 0 0 0 0.0236 8.4015 1.3959 C 0 0 0 0 0 0 0.0548 9.9391 1.4111 C 0 0 0 0 0 0 0.9571 6.3047 0.3103 C 0 0 0 0 0 0 2.1408 5.5917 0.5948 C 0 0 0 0 0 0 2.1430 4.1829 0.5830 C 0 0 0 0 0 0 0.9664 3.4629 0.2816 C 0 0 0 0 0 0 -0.2219 4.1807 0.0083 C 0 0 0 0 0 0 -0.2244 5.5892 0.0185 C 0 0 0 0 0 0 0.9864 1.9576 0.2918 C 0 0 0 0 0 0 1.8560 1.3406 0.9097 O 0 0 0 0 0 0 0.0455 1.3638 -0.4385 N 0 0 0 0 0 0 -0.1264 -0.0392 -0.7565 C 0 0 1 0 0 0 0.8512 -0.4496 -1.0135 H 0 0 0 0 0 0 -0.7063 -0.8250 0.4571 C 0 0 0 0 0 0 -2.0681 -0.2913 0.9451 C 0 0 0 0 0 0 -0.7775 -2.3396 0.1978 C 0 0 0 0 0 0 -0.9581 -0.0301 -2.0531 C 0 0 0 0 0 0 -1.6179 1.0144 -2.2896 O 0 0 0 0 0 0 -0.3503 14.6873 1.0625 H 0 0 0 0 0 0 -1.4799 14.5877 -0.2882 H 0 0 0 0 0 0 -2.0859 14.7263 1.3592 H 0 0 0 0 0 0 -2.3072 12.3745 0.5762 H 0 0 0 0 0 0 -1.1967 12.4834 1.9201 H 0 0 0 0 0 0 0.7472 12.4133 0.3374 H 0 0 0 0 0 0 -0.3525 12.4195 -1.0136 H 0 0 0 0 0 0 -1.3071 10.2296 -0.2283 H 0 0 0 0 0 0 1.6737 10.2856 -0.8626 H 0 0 0 0 0 0 0.3763 10.3253 -2.0306 H 0 0 0 0 0 0 1.3184 8.0360 -1.8082 H 0 0 0 0 0 0 -0.3721 8.0776 -1.3776 H 0 0 0 0 0 0 1.9758 8.1475 0.5645 H 0 0 0 0 0 0 -0.9986 8.0641 1.2213 H 0 0 0 0 0 0 0.3095 8.0171 2.3758 H 0 0 0 0 0 0 1.0428 10.2791 1.7242 H 0 0 0 0 0 0 -0.6463 10.2929 2.1664 H 0 0 0 0 0 0 3.0560 6.1173 0.8229 H 0 0 0 0 0 0 3.0539 3.6446 0.8038 H 0 0 0 0 0 0 -1.1406 3.6558 -0.2163 H 0 0 0 0 0 0 -1.1421 6.1137 -0.2023 H 0 0 0 0 0 0 -0.5948 1.8896 -1.0329 H 0 0 0 0 0 0 -0.0029 -0.6934 1.2797 H 0 0 0 0 0 0 -2.0077 0.7626 1.2162 H 0 0 0 0 0 0 -2.8279 -0.3861 0.1682 H 0 0 0 0 0 0 -2.4158 -0.8368 1.8216 H 0 0 0 0 0 0 0.1928 -2.7261 -0.1144 H 0 0 0 0 0 0 -1.0833 -2.8835 1.0908 H 0 0 0 0 0 0 -1.4894 -2.5699 -0.5962 H 0 0 0 0 0 0 -0.8951 -1.0310 -2.7959 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03862652 > 19_S_18_24_21_20 > -14.1898 > 8.08873e-05 > 1 > 19_S_18_24_21_20 > 19_S_18_24_21_20 > ZINC03862652-410 $$$$ ZINC03862653 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 9.1207 -0.1724 0.9067 C 0 0 0 0 0 0 7.7390 0.4445 1.1537 C 0 0 0 0 0 0 6.8354 0.3757 -0.0890 C 0 0 0 0 0 0 5.4752 1.0829 0.0800 C 0 0 0 0 0 0 4.7481 1.1926 -1.2760 C 0 0 0 0 0 0 3.3901 1.9010 -1.1429 C 0 0 0 0 0 0 2.4873 1.1941 -0.1154 C 0 0 0 0 0 0 3.2030 1.0826 1.2434 C 0 0 0 0 0 0 4.5638 0.3786 1.1090 C 0 0 0 0 0 0 1.1280 1.8687 0.0087 C 0 0 0 0 0 0 -0.0450 1.1605 -0.3276 C 0 0 0 0 0 0 -1.3068 1.7775 -0.2198 C 0 0 0 0 0 0 -1.4158 3.1185 0.2186 C 0 0 0 0 0 0 -0.2399 3.8198 0.5637 C 0 0 0 0 0 0 1.0220 3.2029 0.4575 C 0 0 0 0 0 0 -2.7560 3.7905 0.3560 C 0 0 0 0 0 0 -2.9027 4.7640 1.0973 O 0 0 0 0 0 0 -3.7303 3.2933 -0.4020 N 0 0 0 0 0 0 -5.0755 3.7869 -0.6161 C 0 0 2 0 0 0 -5.0209 4.8680 -0.7521 H 0 0 0 0 0 0 -5.9920 3.4719 0.6035 C 0 0 0 0 0 0 -7.3906 4.0974 0.4656 C 0 0 0 0 0 0 -6.0974 1.9676 0.9251 C 0 0 0 0 0 0 -5.4815 3.1887 -1.9764 C 0 0 0 0 0 0 -4.8446 2.1723 -2.3553 O 0 0 0 0 0 0 9.6475 0.3462 0.1052 H 0 0 0 0 0 0 9.7389 -0.1124 1.8028 H 0 0 0 0 0 0 9.0391 -1.2238 0.6295 H 0 0 0 0 0 0 7.8599 1.4837 1.4623 H 0 0 0 0 0 0 7.2692 -0.0732 1.9899 H 0 0 0 0 0 0 6.6764 -0.6656 -0.3730 H 0 0 0 0 0 0 7.3669 0.8359 -0.9233 H 0 0 0 0 0 0 5.6659 2.0979 0.4331 H 0 0 0 0 0 0 4.5962 0.1974 -1.6965 H 0 0 0 0 0 0 5.3669 1.7361 -1.9910 H 0 0 0 0 0 0 2.8915 1.9282 -2.1128 H 0 0 0 0 0 0 3.5509 2.9396 -0.8522 H 0 0 0 0 0 0 2.3142 0.1793 -0.4774 H 0 0 0 0 0 0 3.3513 2.0741 1.6722 H 0 0 0 0 0 0 2.5731 0.5360 1.9464 H 0 0 0 0 0 0 4.4072 -0.6601 0.8150 H 0 0 0 0 0 0 5.0396 0.3527 2.0888 H 0 0 0 0 0 0 0.0102 0.1389 -0.6738 H 0 0 0 0 0 0 -2.1912 1.2127 -0.4817 H 0 0 0 0 0 0 -0.3118 4.8412 0.9099 H 0 0 0 0 0 0 1.9064 3.7626 0.7220 H 0 0 0 0 0 0 -3.5635 2.5612 -1.0920 H 0 0 0 0 0 0 -5.5336 3.9484 1.4704 H 0 0 0 0 0 0 -7.9403 3.6531 -0.3655 H 0 0 0 0 0 0 -7.9809 3.9587 1.3706 H 0 0 0 0 0 0 -7.3199 5.1679 0.2722 H 0 0 0 0 0 0 -6.5463 1.4195 0.0955 H 0 0 0 0 0 0 -5.1162 1.5317 1.1119 H 0 0 0 0 0 0 -6.7082 1.7941 1.8102 H 0 0 0 0 0 0 -6.3783 3.7653 -2.6252 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03862653 > 19_R_18_24_21_20 > -14.1985 > 8.4959e-05 > 1 > 19_R_18_24_21_20 > 19_R_18_24_21_20 > ZINC03862653-411 $$$$ ZINC03864107 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.8852 -3.8920 -9.8082 C 0 0 0 0 0 0 -3.5022 -4.2567 -8.3824 C 0 0 0 0 0 0 -3.8558 -5.4073 -7.7642 C 0 0 0 0 0 0 -3.4957 -5.6952 -6.3140 C 0 0 0 0 0 0 -2.9708 -4.4753 -5.5268 C 0 0 2 0 0 0 -3.8113 -3.8294 -5.2701 H 0 0 0 0 0 0 -1.9733 -3.6530 -6.3898 C 0 0 1 0 0 0 -1.1634 -4.3255 -6.6772 H 0 0 0 0 0 0 -2.6706 -3.1856 -7.6915 C 0 0 0 0 0 0 -1.3052 -2.4588 -5.6659 C 0 0 0 0 0 0 -1.5934 -1.2980 -5.9751 O 0 0 0 0 0 0 -0.3410 -2.7539 -4.7833 N 0 0 0 0 0 0 0.3171 -1.8862 -3.9731 C 0 0 0 0 0 0 1.0954 -0.7689 -4.2479 C 0 0 0 0 0 0 1.5789 -0.1135 -3.0516 C 0 0 0 0 0 0 1.1692 -0.7587 -1.9034 C 0 0 0 0 0 0 0.2235 -2.1697 -2.2631 S 0 0 0 0 0 0 1.3896 -0.3925 -0.4685 C 0 0 0 0 0 0 1.2930 1.1165 -0.2129 C 0 0 0 0 0 0 2.5756 1.8813 -0.5787 C 0 0 0 0 0 0 3.3156 1.3499 -1.8197 C 0 0 0 0 0 0 2.4299 1.1425 -3.0597 C 0 0 0 0 0 0 1.3934 -0.2890 -5.6082 C 0 0 0 0 0 0 1.5637 0.8953 -5.9169 O 0 0 0 0 0 0 1.5354 -1.2814 -6.5080 O 0 0 0 0 0 0 1.7109 -0.9677 -7.8752 C 0 0 0 0 0 0 -2.3828 -4.9991 -4.2063 C 0 0 0 0 0 0 -1.1491 -5.2161 -4.1672 O 0 0 0 0 0 0 -4.6410 -6.5318 -8.4201 C 0 0 0 0 0 0 -4.7144 -4.4783 -10.1974 H 0 0 0 0 0 0 -4.1950 -2.8476 -9.8490 H 0 0 0 0 0 0 -3.0274 -4.0167 -10.4687 H 0 0 0 0 0 0 -2.7502 -6.4925 -6.3065 H 0 0 0 0 0 0 -4.3715 -6.0897 -5.7967 H 0 0 0 0 0 0 -3.3400 -2.3495 -7.4834 H 0 0 0 0 0 0 -1.9143 -2.8159 -8.3846 H 0 0 0 0 0 0 -0.4124 -3.7369 -4.4703 H 0 0 0 0 0 0 2.3432 -0.7885 -0.1188 H 0 0 0 0 0 0 0.6285 -0.8890 0.1352 H 0 0 0 0 0 0 0.4378 1.5192 -0.7583 H 0 0 0 0 0 0 1.0802 1.2914 0.8421 H 0 0 0 0 0 0 2.3280 2.9340 -0.7194 H 0 0 0 0 0 0 3.2639 1.8473 0.2665 H 0 0 0 0 0 0 3.8442 0.4236 -1.5907 H 0 0 0 0 0 0 4.0941 2.0715 -2.0692 H 0 0 0 0 0 0 3.1100 1.1126 -3.9104 H 0 0 0 0 0 0 1.8001 2.0185 -3.2184 H 0 0 0 0 0 0 1.7858 -1.8855 -8.4579 H 0 0 0 0 0 0 0.8613 -0.3948 -8.2493 H 0 0 0 0 0 0 2.6211 -0.3870 -8.0287 H 0 0 0 0 0 0 -5.6731 -6.5176 -8.0702 H 0 0 0 0 0 0 -4.6381 -6.4887 -9.5067 H 0 0 0 0 0 0 -4.2054 -7.4920 -8.1431 H 0 0 0 0 0 0 -3.1808 -5.1984 -3.2695 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03864107 > 5_R_27_7_4_6 > 7_R_10_5_9_8 > -9.64575 > 4.76841e-05 > 1 > 5_R_27_7_4_6 > 7_R_10_5_9_8 > 5_R_27_7_4_6 > 7_R_10_5_9_8 > ZINC03864107-412 $$$$ ZINC03864110 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -4.3850 6.6676 9.1481 C 0 0 0 0 0 0 -4.0609 6.4402 7.6668 C 0 0 0 0 0 0 -2.7770 7.1555 7.2237 C 0 0 0 0 0 0 -2.4649 6.9416 5.7807 C 0 0 0 0 0 0 -2.6706 7.8011 4.7354 C 0 0 0 0 0 0 -2.2514 7.2827 3.4673 C 0 0 0 0 0 0 -1.7680 5.9879 3.5640 C 0 0 0 0 0 0 -1.7494 5.4564 5.2265 S 0 0 0 0 0 0 -1.3278 5.1316 2.6110 N 0 0 0 0 0 0 -2.0510 4.6488 1.5918 C 0 0 0 0 0 0 -3.1775 5.0732 1.3106 O 0 0 0 0 0 0 -1.3655 3.5842 0.7027 C 0 0 2 0 0 0 -0.3401 3.9265 0.5525 H 0 0 0 0 0 0 -2.0377 3.5132 -0.6903 C 0 0 0 0 0 0 -1.5452 2.3728 -1.5699 C 0 0 0 0 0 0 -0.8249 1.3387 -1.0763 C 0 0 0 0 0 0 -0.4986 1.2079 0.4046 C 0 0 0 0 0 0 -1.2921 2.1613 1.3231 C 0 0 1 0 0 0 -2.3100 1.7851 1.4310 H 0 0 0 0 0 0 -0.6417 2.1109 2.7158 C 0 0 0 0 0 0 0.2142 2.9847 2.9890 O 0 0 0 0 0 0 -0.2647 0.2010 -1.9148 C 0 0 0 0 0 0 -1.9494 2.5226 -3.0282 C 0 0 0 0 0 0 -2.3289 8.0680 2.2305 C 0 0 0 0 0 0 -1.6321 7.9030 1.2261 O 0 0 0 0 0 0 -3.2418 9.0610 2.3046 O 0 0 0 0 0 0 -3.4672 9.8767 1.1696 C 0 0 0 0 0 0 -3.5820 6.2978 9.7865 H 0 0 0 0 0 0 -4.5271 7.7268 9.3636 H 0 0 0 0 0 0 -5.2992 6.1442 9.4287 H 0 0 0 0 0 0 -4.8968 6.7816 7.0550 H 0 0 0 0 0 0 -3.9628 5.3697 7.4788 H 0 0 0 0 0 0 -1.9372 6.8034 7.8243 H 0 0 0 0 0 0 -2.8635 8.2242 7.4219 H 0 0 0 0 0 0 -3.0923 8.7895 4.8380 H 0 0 0 0 0 0 -0.5638 4.4829 2.8626 H 0 0 0 0 0 0 -1.8787 4.4604 -1.2070 H 0 0 0 0 0 0 -3.1167 3.3914 -0.5855 H 0 0 0 0 0 0 -0.6856 0.1824 0.7260 H 0 0 0 0 0 0 0.5726 1.3780 0.5278 H 0 0 0 0 0 0 -0.8663 -0.6966 -1.7728 H 0 0 0 0 0 0 -0.2159 0.4267 -2.9775 H 0 0 0 0 0 0 0.7533 -0.0222 -1.5946 H 0 0 0 0 0 0 -1.8818 1.5964 -3.5941 H 0 0 0 0 0 0 -2.9870 2.8513 -3.0891 H 0 0 0 0 0 0 -1.3273 3.2753 -3.5119 H 0 0 0 0 0 0 -4.2402 10.6129 1.3882 H 0 0 0 0 0 0 -2.5578 10.4079 0.8862 H 0 0 0 0 0 0 -3.7979 9.2752 0.3216 H 0 0 0 0 0 0 -0.9928 1.1838 3.4723 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M CHG 1 50 -1 M END > ZINC03864110 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > -23.2944 > 0.000101614 > 1 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > ZINC03864110-413 $$$$ ZINC03864114 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -9.3518 -1.6551 7.2110 C 0 0 0 0 0 0 -9.1775 -1.0855 5.8119 C 0 0 0 0 0 0 -10.1935 -0.8376 4.9529 C 0 0 0 0 0 0 -9.9573 -0.3221 3.5404 C 0 0 0 0 0 0 -8.4891 -0.3905 3.0689 C 0 0 2 0 0 0 -8.2441 -1.4230 2.8177 H 0 0 0 0 0 0 -7.5289 0.0742 4.1985 C 0 0 1 0 0 0 -7.8182 1.0901 4.4732 H 0 0 0 0 0 0 -7.7238 -0.8163 5.4504 C 0 0 0 0 0 0 -6.0357 0.1422 3.7993 C 0 0 0 0 0 0 -5.2356 -0.7010 4.2192 O 0 0 0 0 0 0 -5.6623 1.1941 3.0571 N 0 0 0 0 0 0 -4.4326 1.4303 2.5344 C 0 0 0 0 0 0 -3.1864 1.5191 3.1371 C 0 0 0 0 0 0 -2.1234 1.7430 2.1899 C 0 0 0 0 0 0 -2.5876 1.8660 0.9053 C 0 0 0 0 0 0 -4.3138 1.7101 0.8187 S 0 0 0 0 0 0 -1.7593 2.1347 -0.3054 C 0 0 0 0 0 0 -0.3801 2.6988 0.0715 C 0 0 0 0 0 0 0.2398 1.9103 1.2401 C 0 0 0 0 0 0 -0.6536 1.9112 2.5000 C 0 0 0 0 0 0 -2.9888 1.4226 4.5854 C 0 0 0 0 0 0 -3.6415 2.0428 5.4293 O 0 0 0 0 0 0 -1.9942 0.5673 4.9189 O 0 0 0 0 0 0 -1.7339 0.2466 6.2770 C 0 0 0 0 0 0 -2.5789 -0.9700 6.6839 C 0 0 0 0 0 0 -0.2309 -0.0279 6.4085 C 0 0 0 0 0 0 -8.3812 0.4284 1.7717 C 0 0 0 0 0 0 -8.0173 1.6237 1.8687 O 0 0 0 0 0 0 -11.6650 -1.0390 5.2776 C 0 0 0 0 0 0 -10.3164 -2.1323 7.3676 H 0 0 0 0 0 0 -8.5930 -2.4160 7.3944 H 0 0 0 0 0 0 -9.2263 -0.8666 7.9528 H 0 0 0 0 0 0 -10.3150 0.7082 3.4960 H 0 0 0 0 0 0 -10.5721 -0.8908 2.8413 H 0 0 0 0 0 0 -7.2479 -1.7870 5.3041 H 0 0 0 0 0 0 -7.2234 -0.3470 6.2982 H 0 0 0 0 0 0 -6.4740 1.6150 2.5760 H 0 0 0 0 0 0 -2.2794 2.8240 -0.9716 H 0 0 0 0 0 0 -1.6376 1.2032 -0.8591 H 0 0 0 0 0 0 -0.4919 3.7410 0.3733 H 0 0 0 0 0 0 0.2791 2.6946 -0.7968 H 0 0 0 0 0 0 0.3785 0.8784 0.9146 H 0 0 0 0 0 0 1.2321 2.2903 1.4833 H 0 0 0 0 0 0 -0.3005 1.1257 3.1670 H 0 0 0 0 0 0 -0.5115 2.8504 3.0352 H 0 0 0 0 0 0 -1.9809 1.0899 6.9240 H 0 0 0 0 0 0 -2.3694 -1.8295 6.0466 H 0 0 0 0 0 0 -2.3889 -1.2580 7.7174 H 0 0 0 0 0 0 -3.6442 -0.7513 6.5933 H 0 0 0 0 0 0 0.3499 0.8473 6.1171 H 0 0 0 0 0 0 0.0336 -0.2759 7.4363 H 0 0 0 0 0 0 0.0746 -0.8588 5.7719 H 0 0 0 0 0 0 -12.0322 -1.9434 4.7929 H 0 0 0 0 0 0 -11.8706 -1.1034 6.3435 H 0 0 0 0 0 0 -12.2419 -0.1957 4.8973 H 0 0 0 0 0 0 -8.6925 -0.1476 0.7105 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC03864114 > 5_R_28_7_4_6 > 7_R_10_5_9_8 > -9.13476 > 6.77611e-05 > 1 > 5_R_28_7_4_6 > 7_R_10_5_9_8 > 5_R_28_7_4_6 > 7_R_10_5_9_8 > ZINC03864114-414 $$$$ ZINC03864118 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.2875 1.3373 0.2288 C 0 0 0 0 0 0 2.8254 1.0377 0.2922 C 0 0 0 0 0 0 1.7908 1.8665 0.6827 C 0 0 0 0 0 0 0.5502 1.2175 0.6587 N 0 0 0 0 0 0 0.6178 -0.0452 0.2376 C 0 0 0 0 0 0 2.2566 -0.5538 -0.1498 S 0 0 0 0 0 0 -0.5577 -0.8215 0.1573 N 0 0 0 0 0 0 -0.6810 -2.1252 -0.1276 C 0 0 0 0 0 0 0.2843 -2.8699 -0.3240 O 0 0 0 0 0 0 -2.1184 -2.7091 -0.0982 C 0 0 2 0 0 0 -2.5453 -2.3846 0.8520 H 0 0 0 0 0 0 -2.1363 -4.2632 -0.0939 C 0 0 0 0 0 0 -1.9620 -4.8590 -1.4839 C 0 0 0 0 0 0 -2.1474 -4.1576 -2.6164 C 0 0 0 0 0 0 -2.5609 -2.6946 -2.6358 C 0 0 0 0 0 0 -3.0466 -2.2090 -1.2476 C 0 0 2 0 0 0 -4.0278 -2.6513 -1.0771 H 0 0 0 0 0 0 -3.3166 -0.6926 -1.2282 C 0 0 0 0 0 0 -3.1206 -0.0898 -0.1478 O 0 0 0 0 0 0 1.8397 3.2711 1.1125 C 0 0 0 0 0 0 0.9959 3.7250 2.1496 C 0 0 0 0 0 0 1.0381 5.0669 2.5751 C 0 0 0 0 0 0 1.9251 5.9764 1.9640 C 0 0 0 0 0 0 2.7675 5.5319 0.9242 C 0 0 0 0 0 0 2.7216 4.1889 0.5011 C 0 0 0 0 0 0 1.9607 7.4255 2.4168 C 0 0 0 0 0 0 0.7628 8.2549 1.9095 C 0 0 0 0 0 0 0.7672 9.6614 2.5270 C 0 0 0 0 0 0 0.7093 8.3323 0.3742 C 0 0 0 0 0 0 4.8764 0.4253 0.3272 H 0 0 0 0 0 0 4.5452 1.8014 -0.7229 H 0 0 0 0 0 0 4.5846 2.0106 1.0330 H 0 0 0 0 0 0 -1.4588 -0.3255 0.2205 H 0 0 0 0 0 0 -1.3539 -4.6525 0.5588 H 0 0 0 0 0 0 -3.0807 -4.6220 0.3145 H 0 0 0 0 0 0 -1.6789 -5.8993 -1.5352 H 0 0 0 0 0 0 -1.9901 -4.6269 -3.5758 H 0 0 0 0 0 0 -3.3566 -2.5569 -3.3688 H 0 0 0 0 0 0 -1.7176 -2.0925 -2.9765 H 0 0 0 0 0 0 0.3050 3.0356 2.6147 H 0 0 0 0 0 0 0.3777 5.3938 3.3648 H 0 0 0 0 0 0 3.4412 6.2208 0.4365 H 0 0 0 0 0 0 3.3544 3.8667 -0.3112 H 0 0 0 0 0 0 1.9813 7.4328 3.5075 H 0 0 0 0 0 0 2.8973 7.8834 2.0962 H 0 0 0 0 0 0 -0.1503 7.7593 2.2438 H 0 0 0 0 0 0 1.6553 10.2217 2.2332 H 0 0 0 0 0 0 -0.1065 10.2320 2.2104 H 0 0 0 0 0 0 0.7478 9.6134 3.6162 H 0 0 0 0 0 0 1.6114 8.7876 -0.0347 H 0 0 0 0 0 0 0.6071 7.3411 -0.0698 H 0 0 0 0 0 0 -0.1447 8.9210 0.0384 H 0 0 0 0 0 0 -3.7074 -0.1579 -2.2859 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03864118 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > -26.439 > 5.11878e-05 > 1 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > ZINC03864118-415 $$$$ ZINC03864121 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 11.2515 3.3978 8.1895 C 0 0 0 0 0 0 9.8822 3.8506 7.6797 C 0 0 0 0 0 0 9.8271 3.6169 6.2806 O 0 0 0 0 0 0 8.6595 3.9222 5.6146 C 0 0 0 0 0 0 8.6131 3.6227 4.2384 C 0 0 0 0 0 0 7.4605 3.8995 3.4780 C 0 0 0 0 0 0 6.3317 4.4794 4.0880 C 0 0 0 0 0 0 6.3716 4.7914 5.4617 C 0 0 0 0 0 0 7.5236 4.5131 6.2229 C 0 0 0 0 0 0 5.1432 4.7833 3.2900 C 0 0 0 0 0 0 5.1129 5.7535 2.3246 C 0 0 0 0 0 0 3.5464 5.9135 1.6056 S 0 0 0 0 0 0 2.9098 4.6090 2.5688 C 0 0 0 0 0 0 3.8706 4.1176 3.4474 C 0 0 0 0 0 0 3.6285 3.0402 4.4235 C 0 0 0 0 0 0 4.4769 2.2334 4.8168 O 0 0 0 0 0 0 2.3729 3.0405 4.9147 O 0 0 0 0 0 0 1.9378 1.9840 5.7472 C 0 0 0 0 0 0 0.4234 2.1025 5.9387 C 0 0 0 0 0 0 1.6138 4.2634 2.3635 N 0 0 0 0 0 0 1.1479 3.0642 1.9888 C 0 0 0 0 0 0 1.8555 2.0521 1.9740 O 0 0 0 0 0 0 -0.3737 2.9711 1.7049 C 0 0 2 0 0 0 -0.8434 3.4762 2.5502 H 0 0 0 0 0 0 -0.9021 1.5114 1.7153 C 0 0 0 0 0 0 -0.5534 0.7284 0.4312 C 0 0 0 0 0 0 -1.0051 1.4752 -0.8335 C 0 0 0 0 0 0 -0.4570 2.9124 -0.8661 C 0 0 0 0 0 0 -0.8685 3.6879 0.4072 C 0 0 2 0 0 0 -1.9574 3.6976 0.4404 H 0 0 0 0 0 0 -0.4980 5.1839 0.3334 C 0 0 0 0 0 0 -0.3609 5.7889 1.4217 O 0 0 0 0 0 0 11.3413 3.5583 9.2637 H 0 0 0 0 0 0 11.4073 2.3370 7.9929 H 0 0 0 0 0 0 12.0517 3.9510 7.6975 H 0 0 0 0 0 0 9.7433 4.9114 7.8938 H 0 0 0 0 0 0 9.0968 3.2912 8.1907 H 0 0 0 0 0 0 9.4702 3.1706 3.7623 H 0 0 0 0 0 0 7.4357 3.6580 2.4253 H 0 0 0 0 0 0 5.5103 5.2425 5.9322 H 0 0 0 0 0 0 7.5071 4.7634 7.2717 H 0 0 0 0 0 0 5.9128 6.4026 2.0064 H 0 0 0 0 0 0 2.1793 1.0243 5.2874 H 0 0 0 0 0 0 2.4539 2.0327 6.7066 H 0 0 0 0 0 0 0.1606 3.0538 6.4015 H 0 0 0 0 0 0 -0.0916 2.0456 4.9789 H 0 0 0 0 0 0 0.0454 1.3004 6.5715 H 0 0 0 0 0 0 0.9468 5.0192 2.1320 H 0 0 0 0 0 0 -1.9850 1.5328 1.8367 H 0 0 0 0 0 0 -0.5150 0.9789 2.5850 H 0 0 0 0 0 0 -1.0141 -0.2587 0.4637 H 0 0 0 0 0 0 0.5220 0.5567 0.3796 H 0 0 0 0 0 0 -0.6778 0.9355 -1.7223 H 0 0 0 0 0 0 -2.0945 1.5047 -0.8720 H 0 0 0 0 0 0 0.6300 2.9038 -0.9558 H 0 0 0 0 0 0 -0.8305 3.4210 -1.7561 H 0 0 0 0 0 0 -0.3537 5.7053 -0.7908 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03864121 > 23_R_21_29_25_24 > 29_S_31_23_28_30 > -5.64238 > 6.34146e-05 > 1 > 23_R_21_29_25_24 > 29_S_31_23_28_30 > 23_R_21_29_25_24 > 29_S_31_23_28_30 > ZINC03864121-416 $$$$ ZINC03864124 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.6406 0.9573 -1.5653 C 0 0 0 0 0 0 2.3993 0.8517 -0.7050 C 0 0 0 0 0 0 2.1688 1.7785 0.3310 C 0 0 0 0 0 0 1.0032 1.6849 1.1150 C 0 0 0 0 0 0 0.0582 0.6660 0.8711 C 0 0 0 0 0 0 0.2865 -0.2643 -0.1720 C 0 0 0 0 0 0 1.4572 -0.1671 -0.9508 C 0 0 0 0 0 0 -0.6646 -1.3415 -0.4544 C 0 0 0 0 0 0 -0.5434 -2.6181 0.0222 C 0 0 0 0 0 0 -1.8717 -3.6193 -0.4605 S 0 0 0 0 0 0 -2.6255 -2.3053 -1.3460 C 0 0 0 0 0 0 -1.8529 -1.1577 -1.2476 C 0 0 0 0 0 0 -2.2111 0.1176 -1.8778 C 0 0 0 0 0 0 -1.4327 0.8236 -2.5262 O 0 0 0 0 0 0 -3.4711 0.4808 -1.6060 O 0 0 0 0 0 0 -4.0307 1.6098 -2.2525 C 0 0 0 0 0 0 -3.7674 -2.4831 -2.0678 N 0 0 0 0 0 0 -4.7881 -3.3250 -1.8456 C 0 0 0 0 0 0 -4.8907 -4.0114 -0.8243 O 0 0 0 0 0 0 -5.8501 -3.4433 -2.9677 C 0 0 1 0 0 0 -5.2965 -3.5430 -3.9027 H 0 0 0 0 0 0 -6.6785 -4.7438 -2.7945 C 0 0 0 0 0 0 -7.7331 -4.9231 -3.8950 C 0 0 0 0 0 0 -8.6826 -3.7210 -3.9253 C 0 0 0 0 0 0 -7.8987 -2.4214 -4.1533 C 0 0 0 0 0 0 -6.7888 -2.1979 -3.0986 C 0 0 2 0 0 0 -7.2568 -2.0176 -2.1304 H 0 0 0 0 0 0 -6.0458 -0.9051 -3.4828 C 0 0 0 0 0 0 -4.8975 -1.0043 -3.9745 O 0 0 0 0 0 0 -1.1964 0.5885 1.7246 C 0 0 0 0 0 0 3.4126 1.5024 -2.4815 H 0 0 0 0 0 0 4.4395 1.4817 -1.0408 H 0 0 0 0 0 0 4.0065 -0.0332 -1.8368 H 0 0 0 0 0 0 2.8783 2.5697 0.5234 H 0 0 0 0 0 0 0.8342 2.4054 1.9014 H 0 0 0 0 0 0 1.6165 -0.8743 -1.7519 H 0 0 0 0 0 0 0.2409 -3.0216 0.6416 H 0 0 0 0 0 0 -3.4628 2.5128 -2.0283 H 0 0 0 0 0 0 -4.0479 1.4657 -3.3337 H 0 0 0 0 0 0 -5.0569 1.7571 -1.9169 H 0 0 0 0 0 0 -3.9681 -1.8335 -2.8461 H 0 0 0 0 0 0 -6.0118 -5.6070 -2.7820 H 0 0 0 0 0 0 -7.1789 -4.7318 -1.8248 H 0 0 0 0 0 0 -8.2970 -5.8401 -3.7237 H 0 0 0 0 0 0 -7.2416 -5.0321 -4.8626 H 0 0 0 0 0 0 -9.2316 -3.6562 -2.9850 H 0 0 0 0 0 0 -9.4252 -3.8483 -4.7132 H 0 0 0 0 0 0 -8.5838 -1.5719 -4.1461 H 0 0 0 0 0 0 -7.4511 -2.4369 -5.1485 H 0 0 0 0 0 0 -1.3276 -0.4168 2.1259 H 0 0 0 0 0 0 -1.1538 1.2824 2.5636 H 0 0 0 0 0 0 -2.0753 0.8340 1.1276 H 0 0 0 0 0 0 -6.6430 0.1730 -3.2870 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03864124 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > -10.9182 > 9.529e-05 > 1 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > ZINC03864124-417 $$$$ ZINC03864132 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.4212 4.9227 -1.6159 C 0 0 0 0 0 0 -0.7269 3.8970 -0.7453 C 0 0 0 0 0 0 -1.4295 3.2465 0.2884 C 0 0 0 0 0 0 -0.7822 2.2804 1.0820 C 0 0 0 0 0 0 0.5710 1.9555 0.8501 C 0 0 0 0 0 0 1.2778 2.6059 -0.1907 C 0 0 0 0 0 0 0.6249 3.5746 -0.9791 C 0 0 0 0 0 0 2.6851 2.3042 -0.4607 C 0 0 0 0 0 0 3.7348 3.0375 0.0212 C 0 0 0 0 0 0 5.2622 2.3682 -0.4466 S 0 0 0 0 0 0 4.4932 1.0637 -1.3329 C 0 0 0 0 0 0 3.1136 1.1751 -1.2459 C 0 0 0 0 0 0 2.1828 0.2349 -1.8786 C 0 0 0 0 0 0 1.1951 0.5642 -2.5428 O 0 0 0 0 0 0 2.4752 -1.0390 -1.5882 O 0 0 0 0 0 0 1.7711 -2.0848 -2.2332 C 0 0 0 0 0 0 5.2150 0.1543 -2.0461 N 0 0 0 0 0 0 6.4395 -0.3348 -1.7977 C 0 0 0 0 0 0 7.0571 -0.1028 -0.7537 O 0 0 0 0 0 0 7.1000 -1.1814 -2.9179 C 0 0 1 0 0 0 6.9611 -0.6149 -3.8401 H 0 0 0 0 0 0 8.6326 -1.2942 -2.6787 C 0 0 0 0 0 0 9.3265 -2.2558 -3.6232 C 0 0 0 0 0 0 8.6729 -3.1682 -4.3573 C 0 0 0 0 0 0 7.1657 -3.3294 -4.3368 C 0 0 0 0 0 0 6.4782 -2.5951 -3.1583 C 0 0 2 0 0 0 6.6195 -3.1804 -2.2492 H 0 0 0 0 0 0 4.9696 -2.5841 -3.4552 C 0 0 0 0 0 0 4.4772 -1.5445 -3.9525 O 0 0 0 0 0 0 1.2474 0.9041 1.7135 C 0 0 0 0 0 0 -1.7764 4.4524 -2.5332 H 0 0 0 0 0 0 -2.2747 5.3635 -1.1006 H 0 0 0 0 0 0 -0.7357 5.7266 -1.8853 H 0 0 0 0 0 0 -2.4685 3.4774 0.4717 H 0 0 0 0 0 0 -1.3333 1.7833 1.8665 H 0 0 0 0 0 0 1.1692 4.0565 -1.7784 H 0 0 0 0 0 0 3.6972 3.9213 0.6370 H 0 0 0 0 0 0 0.7031 -2.0278 -2.0224 H 0 0 0 0 0 0 1.9184 -2.0401 -3.3132 H 0 0 0 0 0 0 2.1395 -3.0489 -1.8835 H 0 0 0 0 0 0 4.7574 -0.3338 -2.8343 H 0 0 0 0 0 0 9.0899 -0.3092 -2.7754 H 0 0 0 0 0 0 8.8409 -1.6400 -1.6652 H 0 0 0 0 0 0 10.4035 -2.1976 -3.6705 H 0 0 0 0 0 0 9.2195 -3.8241 -5.0182 H 0 0 0 0 0 0 6.9201 -4.3909 -4.2872 H 0 0 0 0 0 0 6.7767 -2.9662 -5.2897 H 0 0 0 0 0 0 2.1846 1.2847 2.1205 H 0 0 0 0 0 0 0.6153 0.6044 2.5490 H 0 0 0 0 0 0 1.4694 0.0152 1.1222 H 0 0 0 0 0 0 4.3309 -3.6265 -3.2052 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03864132 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > -12.14 > 0.000120883 > 1 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > ZINC03864132-418 $$$$ ZINC03864136 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.9713 3.5407 -5.9334 C 0 0 0 0 0 0 -0.2639 3.6735 -4.5975 C 0 0 0 0 0 0 0.4532 2.5733 -4.0816 C 0 0 0 0 0 0 1.1091 2.6698 -2.8401 C 0 0 0 0 0 0 1.0524 3.8672 -2.1004 C 0 0 0 0 0 0 0.3408 4.9684 -2.6154 C 0 0 0 0 0 0 -0.3206 4.8800 -3.8588 C 0 0 0 0 0 0 -1.0914 6.0803 -4.3764 C 0 0 0 0 0 0 1.7459 3.9763 -0.8144 C 0 0 0 0 0 0 2.8982 4.6939 -0.6178 C 0 0 0 0 0 0 3.4554 4.5670 1.0197 S 0 0 0 0 0 0 2.1168 3.5320 1.4754 C 0 0 0 0 0 0 1.2908 3.3111 0.3825 C 0 0 0 0 0 0 0.0710 2.4919 0.4389 C 0 0 0 0 0 0 -0.9877 2.7691 -0.1320 O 0 0 0 0 0 0 0.2409 1.3549 1.1319 O 0 0 0 0 0 0 -0.8787 0.5329 1.4145 C 0 0 0 0 0 0 1.9367 3.0945 2.7536 N 0 0 0 0 0 0 2.8402 2.8972 3.7280 C 0 0 0 0 0 0 4.0534 3.0922 3.6200 O 0 0 0 0 0 0 2.2398 2.3908 5.0441 C 0 0 2 0 0 0 1.5441 3.1651 5.3733 H 0 0 0 0 0 0 3.2271 2.0774 6.2010 C 0 0 1 0 0 0 4.1147 2.7110 6.2168 H 0 0 0 0 0 0 2.4400 2.0835 7.5256 C 0 0 0 0 0 0 1.5775 0.8109 7.4112 C 0 0 0 0 0 0 2.0256 0.2046 6.0620 C 0 0 2 0 0 0 1.8158 -0.8610 5.9662 H 0 0 0 0 0 0 3.5068 0.5825 6.0400 C 0 0 0 0 0 0 1.5278 1.0270 4.8497 C 0 0 1 0 0 0 1.8776 0.5311 3.9426 H 0 0 0 0 0 0 0.0125 1.1733 4.6731 C 0 0 0 0 0 0 -0.3667 2.1746 4.0216 O 0 0 0 0 0 0 3.6575 5.4997 -1.6192 C 0 0 0 0 0 0 -0.5912 4.2768 -6.6415 H 0 0 0 0 0 0 -0.8224 2.5509 -6.3653 H 0 0 0 0 0 0 -2.0436 3.6943 -5.8112 H 0 0 0 0 0 0 0.5012 1.6444 -4.6303 H 0 0 0 0 0 0 1.6539 1.8229 -2.4490 H 0 0 0 0 0 0 0.3000 5.8800 -2.0372 H 0 0 0 0 0 0 -0.6923 6.4064 -5.3366 H 0 0 0 0 0 0 -2.1447 5.8292 -4.5015 H 0 0 0 0 0 0 -1.0290 6.9201 -3.6839 H 0 0 0 0 0 0 -0.5748 -0.3034 2.0440 H 0 0 0 0 0 0 -1.6453 1.0936 1.9516 H 0 0 0 0 0 0 -1.3138 0.1357 0.4973 H 0 0 0 0 0 0 0.9916 2.7926 3.0327 H 0 0 0 0 0 0 1.8359 2.9829 7.6506 H 0 0 0 0 0 0 3.1155 2.0144 8.3786 H 0 0 0 0 0 0 0.5084 1.0271 7.4328 H 0 0 0 0 0 0 1.7891 0.1259 8.2323 H 0 0 0 0 0 0 4.0763 0.1549 6.8664 H 0 0 0 0 0 0 4.0057 0.3380 5.1002 H 0 0 0 0 0 0 4.6425 5.7725 -1.2405 H 0 0 0 0 0 0 3.7965 4.9373 -2.5427 H 0 0 0 0 0 0 3.1209 6.4172 -1.8599 H 0 0 0 0 0 0 -0.7250 0.2551 5.0861 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC03864136 > 21_R_19_30_23_22 > 23_S_21_29_25_24 > 27_R_30_29_26_28 > 30_R_32_21_27_31 > 28.711 > 7.14451e-05 > 1 > 21_R_19_30_23_22 > 23_S_21_29_25_24 > 27_R_30_29_26_28 > 30_R_32_21_27_31 > 21_R_19_30_23_22 > 23_S_21_29_25_24 > 27_R_30_29_26_28 > 30_R_32_21_27_31 > ZINC03864136-419 $$$$ ZINC03864141 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.6298 0.1211 0.8277 C 0 0 0 0 0 0 4.2220 0.2765 0.8187 O 0 0 0 0 0 0 3.6601 1.1837 0.0057 C 0 0 0 0 0 0 4.3233 2.0496 -0.5740 O 0 0 0 0 0 0 2.1906 1.0829 -0.0453 C 0 0 0 0 0 0 1.3196 2.2394 -0.1080 C 0 0 0 0 0 0 -0.0121 1.8737 -0.1679 C 0 0 0 0 0 0 -0.2053 0.1506 -0.0967 S 0 0 0 0 0 0 1.5168 -0.1298 -0.0460 C 0 0 0 0 0 0 2.0609 -1.3818 -0.0532 N 0 0 0 0 0 0 1.4899 -2.5822 0.1473 C 0 0 0 0 0 0 0.3063 -2.7710 0.4385 O 0 0 0 0 0 0 2.4647 -3.7591 0.0475 C 0 0 1 0 0 0 3.2360 -3.5794 0.8000 H 0 0 0 0 0 0 1.8799 -5.1860 0.2667 C 0 0 1 0 0 0 1.0875 -5.2816 1.0096 H 0 0 0 0 0 0 1.4918 -5.5772 -1.1672 C 0 0 0 0 0 0 2.9147 -5.3815 -1.7134 C 0 0 1 0 0 0 3.0619 -5.6587 -2.7572 H 0 0 0 0 0 0 3.0767 -3.8703 -1.3896 C 0 0 2 0 0 0 2.4943 -3.2984 -2.1138 H 0 0 0 0 0 0 4.4961 -3.2927 -1.4353 C 0 0 0 0 0 0 4.6315 -2.1705 -0.8951 O 0 0 0 0 0 0 3.6873 -6.2174 -0.7116 C 0 0 0 0 0 0 3.0627 -6.1133 0.4631 C 0 0 0 0 0 0 -1.2565 2.7039 -0.2327 C 0 0 0 0 0 0 -1.6777 3.3317 1.1115 C 0 0 0 0 0 0 -0.5286 3.7878 2.0331 C 0 0 0 0 0 0 0.2890 4.9900 1.5296 C 0 0 0 0 0 0 0.9337 4.8612 0.1340 C 0 0 0 0 0 0 1.8772 3.6590 -0.0893 C 0 0 0 0 0 0 6.1177 1.0098 1.2283 H 0 0 0 0 0 0 5.9021 -0.7338 1.4461 H 0 0 0 0 0 0 6.0072 -0.0613 -0.1798 H 0 0 0 0 0 0 3.0641 -1.4607 -0.2702 H 0 0 0 0 0 0 0.7473 -4.9172 -1.6171 H 0 0 0 0 0 0 1.1411 -6.6076 -1.2486 H 0 0 0 0 0 0 4.6137 -6.7264 -0.9340 H 0 0 0 0 0 0 3.3702 -6.5279 1.4108 H 0 0 0 0 0 0 -1.1712 3.4491 -1.0181 H 0 0 0 0 0 0 -2.0802 2.0785 -0.5793 H 0 0 0 0 0 0 -2.2319 2.5701 1.6619 H 0 0 0 0 0 0 -2.3841 4.1439 0.9393 H 0 0 0 0 0 0 0.1346 2.9508 2.2546 H 0 0 0 0 0 0 -0.9575 4.0572 2.9987 H 0 0 0 0 0 0 1.0756 5.1923 2.2576 H 0 0 0 0 0 0 -0.3486 5.8746 1.5336 H 0 0 0 0 0 0 1.5392 5.7575 -0.0046 H 0 0 0 0 0 0 0.1964 4.9410 -0.6579 H 0 0 0 0 0 0 2.6518 3.7279 0.6751 H 0 0 0 0 0 0 2.3952 3.8296 -1.0340 H 0 0 0 0 0 0 5.3950 -3.9318 -2.0208 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 31 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03864141 > 13_S_11_20_15_14 > 15_S_13_25_17_16 > 18_R_20_24_17_19 > 20_S_22_13_18_21 > 49.8759 > 9.3756e-05 > 1 > 13_S_11_20_15_14 > 15_S_13_25_17_16 > 18_R_20_24_17_19 > 20_S_22_13_18_21 > 13_S_11_20_15_14 > 15_S_13_25_17_16 > 18_R_20_24_17_19 > 20_S_22_13_18_21 > ZINC03864141-420 $$$$ ZINC03864149 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -4.1138 3.4369 2.2428 C 0 0 0 0 0 0 -3.2329 2.9657 1.1327 C 0 0 0 0 0 0 -2.0213 2.3300 1.2285 C 0 0 0 0 0 0 -1.4491 2.0224 -0.0640 C 0 0 0 0 0 0 -2.2615 2.4027 -1.1219 C 0 0 0 0 0 0 -3.7154 3.1745 -0.5195 S 0 0 0 0 0 0 -2.0047 2.2159 -2.4494 N 0 0 0 0 0 0 -2.6012 2.7394 -3.5332 C 0 0 0 0 0 0 -3.5332 3.5440 -3.4965 O 0 0 0 0 0 0 -1.9673 2.2321 -4.7317 C 0 0 0 0 0 0 -2.3378 2.6441 -5.9561 C 0 0 0 0 0 0 -1.6843 2.1346 -7.2519 C 0 0 0 0 0 0 -0.4955 1.7592 -7.1492 O 0 0 0 0 0 0 -0.1462 1.3740 -0.2879 C 0 0 0 0 0 0 0.1114 0.6455 -1.2495 O 0 0 0 0 0 0 0.7804 1.6805 0.6377 O 0 0 0 0 0 0 2.0829 1.1352 0.5320 C 0 0 0 0 0 0 -1.3834 1.9747 2.4993 C 0 0 0 0 0 0 -1.3068 0.6266 2.9045 C 0 0 0 0 0 0 -0.6886 0.2862 4.1230 C 0 0 0 0 0 0 -0.1443 1.2916 4.9519 C 0 0 0 0 0 0 -0.2297 2.6412 4.5478 C 0 0 0 0 0 0 -0.8479 2.9803 3.3287 C 0 0 0 0 0 0 0.5295 0.9305 6.2683 C 0 0 0 0 0 0 -0.4567 0.2690 7.2423 C 0 0 0 0 0 0 1.7748 0.0607 6.0409 C 0 0 0 0 0 0 -3.6974 4.3277 2.7127 H 0 0 0 0 0 0 -5.1106 3.6840 1.8766 H 0 0 0 0 0 0 -4.2196 2.6678 3.0080 H 0 0 0 0 0 0 -1.2300 1.6056 -2.6697 H 0 0 0 0 0 0 -1.1690 1.5053 -4.6747 H 0 0 0 0 0 0 -3.1300 3.3680 -6.0700 H 0 0 0 0 0 0 2.0507 0.0453 0.5598 H 0 0 0 0 0 0 2.5599 1.4466 -0.3983 H 0 0 0 0 0 0 2.6971 1.4799 1.3636 H 0 0 0 0 0 0 -1.7217 -0.1482 2.2760 H 0 0 0 0 0 0 -0.6344 -0.7515 4.4170 H 0 0 0 0 0 0 0.1799 3.4254 5.1672 H 0 0 0 0 0 0 -0.9065 4.0145 3.0214 H 0 0 0 0 0 0 0.8664 1.8582 6.7333 H 0 0 0 0 0 0 -0.8351 -0.6766 6.8538 H 0 0 0 0 0 0 0.0159 0.0663 8.2035 H 0 0 0 0 0 0 -1.3139 0.9174 7.4268 H 0 0 0 0 0 0 2.4845 0.5634 5.3829 H 0 0 0 0 0 0 2.2869 -0.1467 6.9806 H 0 0 0 0 0 0 1.5211 -0.8960 5.5841 H 0 0 0 0 0 0 -2.4226 2.1032 -8.2576 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M CHG 1 47 -1 M END > ZINC03864149 > -21.7593 > 0.000141324 > 1 > ZINC03864149-421 $$$$ ZINC03864185 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -11.0015 1.8191 -0.5634 C 0 0 0 0 0 0 -10.0895 2.5965 0.4060 C 0 0 0 0 0 0 -10.7339 2.5356 1.8080 C 0 0 0 0 0 0 -10.0326 4.0769 -0.0197 C 0 0 0 0 0 0 -8.6720 1.9977 0.3710 C 0 0 0 0 0 0 -7.9527 1.9824 -0.8477 C 0 0 0 0 0 0 -6.6516 1.4492 -0.9163 C 0 0 0 0 0 0 -6.0382 0.9240 0.2374 C 0 0 0 0 0 0 -6.7463 0.9224 1.4537 C 0 0 0 0 0 0 -8.0481 1.4559 1.5223 C 0 0 0 0 0 0 -4.6851 0.3691 0.1751 C 0 0 0 0 0 0 -4.4011 -0.9528 0.3846 C 0 0 0 0 0 0 -2.7191 -1.3020 0.1728 S 0 0 0 0 0 0 -2.3504 0.3747 -0.1884 C 0 0 0 0 0 0 -3.5041 1.1436 -0.1339 C 0 0 0 0 0 0 -3.4743 2.5962 -0.3688 C 0 0 0 0 0 0 -2.7030 3.1567 -1.1508 O 0 0 0 0 0 0 -4.3505 3.2839 0.3854 O 0 0 0 0 0 0 -4.3970 4.6959 0.2877 C 0 0 0 0 0 0 -1.0950 0.8226 -0.4766 N 0 0 0 0 0 0 0.0990 0.2308 -0.3051 C 0 0 0 0 0 0 0.2691 -0.9052 0.1366 O 0 0 0 0 0 0 1.2929 1.0804 -0.7116 C 0 0 0 0 0 0 1.6006 2.1501 0.3556 C 0 0 0 0 0 0 2.6348 3.1646 -0.1192 C 0 0 0 0 0 0 3.1637 2.9954 -1.2392 O 0 0 0 0 0 0 -11.0434 0.7619 -0.2985 H 0 0 0 0 0 0 -12.0219 2.2028 -0.5463 H 0 0 0 0 0 0 -10.6540 1.8818 -1.5945 H 0 0 0 0 0 0 -10.1523 3.0939 2.5426 H 0 0 0 0 0 0 -11.7357 2.9662 1.8027 H 0 0 0 0 0 0 -10.8314 1.5086 2.1619 H 0 0 0 0 0 0 -9.6592 4.1985 -1.0364 H 0 0 0 0 0 0 -11.0184 4.5414 0.0165 H 0 0 0 0 0 0 -9.3759 4.6481 0.6377 H 0 0 0 0 0 0 -8.3938 2.3835 -1.7475 H 0 0 0 0 0 0 -6.1198 1.4468 -1.8568 H 0 0 0 0 0 0 -6.2816 0.5202 2.3424 H 0 0 0 0 0 0 -8.5435 1.4387 2.4800 H 0 0 0 0 0 0 -5.0858 -1.7496 0.6296 H 0 0 0 0 0 0 -4.6457 5.0069 -0.7277 H 0 0 0 0 0 0 -5.1577 5.0891 0.9614 H 0 0 0 0 0 0 -3.4369 5.1356 0.5616 H 0 0 0 0 0 0 -1.0292 1.7731 -0.8190 H 0 0 0 0 0 0 2.1652 0.4421 -0.8565 H 0 0 0 0 0 0 1.0892 1.5452 -1.6774 H 0 0 0 0 0 0 0.7031 2.7042 0.6290 H 0 0 0 0 0 0 1.9764 1.6809 1.2643 H 0 0 0 0 0 0 2.8585 4.1189 0.6538 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 M CHG 1 49 -1 M END > ZINC03864185 > -24.2014 > 5.31677e-05 > 1 > ZINC03864185-422 $$$$ ZINC03864225 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.5175 -2.3225 -5.0038 C 0 0 0 0 0 0 -0.8569 -3.0616 -3.7063 C 0 0 0 0 0 0 -2.0742 -2.5506 -3.1921 O 0 0 0 0 0 0 -2.7427 -3.2284 -2.2440 C 0 0 0 0 0 0 -2.4422 -4.3738 -1.8942 O 0 0 0 0 0 0 -3.9163 -2.4931 -1.7606 C 0 0 0 0 0 0 -5.2383 -3.0644 -1.6785 C 0 0 0 0 0 0 -6.1582 -2.1815 -1.1810 C 0 0 0 0 0 0 -5.4558 -0.6387 -0.8266 S 0 0 0 0 0 0 -3.8645 -1.1751 -1.3326 C 0 0 0 0 0 0 -2.7649 -0.3800 -1.2130 N 0 0 0 0 0 0 -2.6705 0.9550 -1.2969 C 0 0 0 0 0 0 -3.6140 1.6774 -1.6337 O 0 0 0 0 0 0 -1.3082 1.5821 -0.8953 C 0 0 2 0 0 0 -1.0879 1.1839 0.0963 H 0 0 0 0 0 0 -1.3849 3.1290 -0.7641 C 0 0 0 0 0 0 -1.2924 3.8362 -2.1099 C 0 0 0 0 0 0 -0.8191 3.2463 -3.2227 C 0 0 0 0 0 0 -0.3109 1.8132 -3.2575 C 0 0 0 0 0 0 -0.1097 1.2398 -1.8342 C 0 0 2 0 0 0 0.7663 1.7333 -1.4138 H 0 0 0 0 0 0 0.2980 -0.2445 -1.8661 C 0 0 0 0 0 0 -0.2052 -1.0149 -1.0169 O 0 0 0 0 0 0 -5.5625 -4.4296 -2.0979 C 0 0 0 0 0 0 -5.4200 -4.8205 -3.4441 C 0 0 0 0 0 0 -5.7519 -6.1292 -3.8411 C 0 0 0 0 0 0 -6.2352 -7.0605 -2.8978 C 0 0 0 0 0 0 -6.3869 -6.6707 -1.5452 C 0 0 0 0 0 0 -6.0524 -5.3559 -1.1563 C 0 0 0 0 0 0 -6.8942 -7.6479 -0.5008 C 0 0 0 0 0 0 -6.5760 -8.4685 -3.3493 C 0 0 0 0 0 0 -0.4254 -1.2516 -4.8194 H 0 0 0 0 0 0 0.4350 -2.6677 -5.4038 H 0 0 0 0 0 0 -1.2867 -2.4727 -5.7599 H 0 0 0 0 0 0 -0.0648 -2.9312 -2.9681 H 0 0 0 0 0 0 -0.9421 -4.1303 -3.9070 H 0 0 0 0 0 0 -7.2119 -2.3424 -1.0215 H 0 0 0 0 0 0 -1.8395 -0.8290 -1.0981 H 0 0 0 0 0 0 -2.3118 3.4253 -0.2713 H 0 0 0 0 0 0 -0.5745 3.4899 -0.1314 H 0 0 0 0 0 0 -1.6289 4.8611 -2.1449 H 0 0 0 0 0 0 -0.7971 3.7892 -4.1555 H 0 0 0 0 0 0 0.6331 1.7806 -3.8027 H 0 0 0 0 0 0 -1.0170 1.1993 -3.8182 H 0 0 0 0 0 0 -5.0490 -4.1135 -4.1722 H 0 0 0 0 0 0 -5.6259 -6.4116 -4.8758 H 0 0 0 0 0 0 -6.1552 -5.0484 -0.1258 H 0 0 0 0 0 0 -6.2258 -8.5059 -0.4280 H 0 0 0 0 0 0 -6.9486 -7.1832 0.4839 H 0 0 0 0 0 0 -7.8916 -8.0019 -0.7608 H 0 0 0 0 0 0 -5.9579 -9.1956 -2.8223 H 0 0 0 0 0 0 -7.6241 -8.6904 -3.1494 H 0 0 0 0 0 0 -6.4036 -8.5955 -4.4182 H 0 0 0 0 0 0 1.1155 -0.5958 -2.7417 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03864225 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > -12.6692 > 7.56047e-05 > 1 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > ZINC03864225-423 $$$$ ZINC03864233 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.3248 -7.1867 -6.3624 C 0 0 0 0 0 0 6.3289 -6.2165 -5.7629 C 0 0 0 0 0 0 6.0203 -5.0143 -6.4323 C 0 0 0 0 0 0 5.0976 -4.1102 -5.8712 C 0 0 0 0 0 0 4.4809 -4.3977 -4.6369 C 0 0 0 0 0 0 4.7885 -5.6018 -3.9702 C 0 0 0 0 0 0 5.7110 -6.5075 -4.5292 C 0 0 0 0 0 0 3.5212 -3.4531 -4.0575 C 0 0 0 0 0 0 2.2679 -3.2084 -4.5612 C 0 0 0 0 0 0 1.3933 -2.0752 -3.5769 S 0 0 0 0 0 0 2.7378 -1.8793 -2.4886 C 0 0 0 0 0 0 3.7950 -2.6950 -2.8605 C 0 0 0 0 0 0 5.0466 -2.7790 -2.1022 C 0 0 0 0 0 0 5.1238 -2.9662 -0.8844 O 0 0 0 0 0 0 6.1372 -2.6398 -2.8804 O 0 0 0 0 0 0 7.4174 -2.6247 -2.2807 C 0 0 0 0 0 0 2.5971 -1.0106 -1.4560 N 0 0 0 0 0 0 3.3794 0.0398 -1.1731 C 0 0 0 0 0 0 4.4513 0.2565 -1.7486 O 0 0 0 0 0 0 2.9170 0.9448 -0.0085 C 0 0 1 0 0 0 2.5432 0.2797 0.7719 H 0 0 0 0 0 0 4.1151 1.7221 0.5938 C 0 0 0 0 0 0 3.6964 2.6167 1.7696 C 0 0 0 0 0 0 2.6092 3.6064 1.3337 C 0 0 0 0 0 0 1.3904 2.8617 0.7691 C 0 0 0 0 0 0 1.7616 1.9215 -0.4009 C 0 0 2 0 0 0 2.0961 2.5277 -1.2435 H 0 0 0 0 0 0 0.4762 1.2032 -0.8550 C 0 0 0 0 0 0 0.3170 0.0077 -0.5139 O 0 0 0 0 0 0 1.6326 -3.8039 -5.7738 C 0 0 0 0 0 0 8.3316 -6.9512 -6.0171 H 0 0 0 0 0 0 7.0918 -8.2117 -6.0728 H 0 0 0 0 0 0 7.3122 -7.1334 -7.4513 H 0 0 0 0 0 0 6.4896 -4.7763 -7.3756 H 0 0 0 0 0 0 4.8645 -3.1864 -6.3810 H 0 0 0 0 0 0 4.3151 -5.8268 -3.0251 H 0 0 0 0 0 0 5.9400 -7.4234 -4.0043 H 0 0 0 0 0 0 8.1829 -2.4935 -3.0448 H 0 0 0 0 0 0 7.4993 -1.8019 -1.5690 H 0 0 0 0 0 0 7.6119 -3.5613 -1.7569 H 0 0 0 0 0 0 1.6476 -0.8756 -1.0702 H 0 0 0 0 0 0 4.8833 1.0199 0.9200 H 0 0 0 0 0 0 4.5749 2.3413 -0.1781 H 0 0 0 0 0 0 3.3259 1.9980 2.5879 H 0 0 0 0 0 0 4.5621 3.1575 2.1521 H 0 0 0 0 0 0 2.3055 4.2265 2.1772 H 0 0 0 0 0 0 3.0056 4.2825 0.5752 H 0 0 0 0 0 0 0.6399 3.5798 0.4346 H 0 0 0 0 0 0 0.9174 2.2795 1.5617 H 0 0 0 0 0 0 0.5571 -3.6253 -5.7813 H 0 0 0 0 0 0 2.0529 -3.3687 -6.6801 H 0 0 0 0 0 0 1.7940 -4.8814 -5.8074 H 0 0 0 0 0 0 -0.3358 1.8715 -1.5256 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03864233 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > -2.51405 > 8.17262e-05 > 1 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > ZINC03864233-424 $$$$ ZINC03864240 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.4772 2.1803 -0.2614 C 0 0 0 0 0 0 -1.7298 2.4252 1.2289 C 0 0 0 0 0 0 -2.9351 1.7807 1.6010 O 0 0 0 0 0 0 -3.2280 1.6000 2.8995 C 0 0 0 0 0 0 -2.4274 1.8250 3.8121 O 0 0 0 0 0 0 -4.5587 1.0169 3.0863 C 0 0 0 0 0 0 -4.7962 -0.1786 3.8532 C 0 0 0 0 0 0 -6.1197 -0.5360 3.8826 C 0 0 0 0 0 0 -7.0956 0.5684 2.9657 S 0 0 0 0 0 0 -5.7095 1.5479 2.5281 C 0 0 0 0 0 0 -5.8310 2.6959 1.8047 N 0 0 0 0 0 0 -6.7279 3.0117 0.8592 C 0 0 0 0 0 0 -7.5547 2.2071 0.4184 O 0 0 0 0 0 0 -6.7224 4.4821 0.3614 C 0 0 2 0 0 0 -6.7863 5.0930 1.2630 H 0 0 0 0 0 0 -7.9651 4.8165 -0.5102 C 0 0 0 0 0 0 -7.8126 4.3496 -1.9519 C 0 0 0 0 0 0 -6.6263 4.0403 -2.5062 C 0 0 0 0 0 0 -5.3046 4.1358 -1.7597 C 0 0 0 0 0 0 -5.4493 4.9151 -0.4304 C 0 0 2 0 0 0 -5.5855 5.9647 -0.6902 H 0 0 0 0 0 0 -4.1400 4.9139 0.3798 C 0 0 0 0 0 0 -4.2139 4.7793 1.6226 O 0 0 0 0 0 0 -6.7319 -1.7101 4.5707 C 0 0 0 0 0 0 -3.7150 -0.9318 4.4968 C 0 0 0 0 0 0 -3.4342 -0.6973 5.8579 C 0 0 0 0 0 0 -2.4066 -1.4070 6.5106 C 0 0 0 0 0 0 -1.6558 -2.3610 5.7955 C 0 0 0 0 0 0 -1.9326 -2.6020 4.4362 C 0 0 0 0 0 0 -2.9606 -1.8925 3.7802 C 0 0 0 0 0 0 -3.2379 -2.1614 2.3110 C 0 0 0 0 0 0 -2.1028 -1.1272 7.9672 C 0 0 0 0 0 0 -1.3682 1.1184 -0.4769 H 0 0 0 0 0 0 -0.5744 2.6954 -0.5869 H 0 0 0 0 0 0 -2.3059 2.5658 -0.8565 H 0 0 0 0 0 0 -0.8921 2.0381 1.8101 H 0 0 0 0 0 0 -1.8059 3.4929 1.4381 H 0 0 0 0 0 0 -5.1092 3.4295 1.9148 H 0 0 0 0 0 0 -8.8625 4.3654 -0.0850 H 0 0 0 0 0 0 -8.1377 5.8924 -0.5154 H 0 0 0 0 0 0 -8.7167 4.2727 -2.5363 H 0 0 0 0 0 0 -6.5802 3.6933 -3.5273 H 0 0 0 0 0 0 -4.9292 3.1291 -1.5713 H 0 0 0 0 0 0 -4.5689 4.6295 -2.3957 H 0 0 0 0 0 0 -7.7963 -1.7875 4.3489 H 0 0 0 0 0 0 -6.2522 -2.6354 4.2518 H 0 0 0 0 0 0 -6.6158 -1.6248 5.6510 H 0 0 0 0 0 0 -4.0074 0.0463 6.3927 H 0 0 0 0 0 0 -0.8595 -2.9049 6.2817 H 0 0 0 0 0 0 -1.3455 -3.3304 3.8970 H 0 0 0 0 0 0 -2.9917 -1.2832 1.7130 H 0 0 0 0 0 0 -2.6495 -2.9994 1.9384 H 0 0 0 0 0 0 -4.2919 -2.3941 2.1562 H 0 0 0 0 0 0 -1.4629 -0.2484 8.0511 H 0 0 0 0 0 0 -3.0219 -0.9370 8.5219 H 0 0 0 0 0 0 -1.5939 -1.9711 8.4330 H 0 0 0 0 0 0 -3.0730 5.0505 -0.2536 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 57 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC03864240 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > -10.9623 > 9.72265e-05 > 1 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > ZINC03864240-425 $$$$ ZINC03864250 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.1175 1.2913 7.5793 C 0 0 0 0 0 0 -4.2503 1.9205 6.4822 C 0 0 0 0 0 0 -2.7852 1.4696 6.5788 C 0 0 0 0 0 0 -4.7890 1.5224 5.2306 O 0 0 0 0 0 0 -4.6986 2.3273 4.1464 C 0 0 0 0 0 0 -4.2339 3.4692 4.1986 O 0 0 0 0 0 0 -5.2130 1.6903 2.9332 C 0 0 0 0 0 0 -6.5731 1.2300 2.7717 C 0 0 0 0 0 0 -6.7977 0.7253 1.5077 C 0 0 0 0 0 0 -5.3743 0.8259 0.5139 S 0 0 0 0 0 0 -4.4322 1.5037 1.8050 C 0 0 0 0 0 0 -3.1265 1.7831 1.5627 N 0 0 0 0 0 0 -2.0635 1.3425 2.2498 C 0 0 0 0 0 0 -2.1623 0.7177 3.3110 O 0 0 0 0 0 0 -0.6722 1.7434 1.7031 C 0 0 1 0 0 0 -0.7575 2.7855 1.3906 H 0 0 0 0 0 0 0.3981 1.6899 2.8280 C 0 0 0 0 0 0 1.8138 1.8825 2.3184 C 0 0 0 0 0 0 2.1537 1.7704 1.0251 C 0 0 0 0 0 0 1.1588 1.4508 -0.0747 C 0 0 0 0 0 0 -0.1996 0.9314 0.4567 C 0 0 2 0 0 0 -0.0822 -0.1091 0.7614 H 0 0 0 0 0 0 -1.1933 0.9440 -0.7184 C 0 0 0 0 0 0 -1.9510 1.9362 -0.8291 O 0 0 0 0 0 0 -8.0579 0.1891 0.9023 C 0 0 0 0 0 0 -9.3082 0.9779 1.3101 C 0 0 0 0 0 0 -9.8452 0.5962 2.6997 C 0 0 0 0 0 0 -8.7632 0.2974 3.7536 C 0 0 0 0 0 0 -7.6441 1.3481 3.8392 C 0 0 0 0 0 0 -5.1115 0.2032 7.5088 H 0 0 0 0 0 0 -4.7569 1.5668 8.5702 H 0 0 0 0 0 0 -6.1516 1.6256 7.4961 H 0 0 0 0 0 0 -4.3014 3.0050 6.5920 H 0 0 0 0 0 0 -2.1800 1.9475 5.8070 H 0 0 0 0 0 0 -2.3516 1.7282 7.5442 H 0 0 0 0 0 0 -2.6925 0.3920 6.4403 H 0 0 0 0 0 0 -2.8637 2.0259 0.5931 H 0 0 0 0 0 0 0.3708 0.7288 3.3432 H 0 0 0 0 0 0 0.1800 2.4544 3.5741 H 0 0 0 0 0 0 2.5706 2.0987 3.0572 H 0 0 0 0 0 0 3.1773 1.9255 0.7188 H 0 0 0 0 0 0 1.5892 0.7037 -0.7426 H 0 0 0 0 0 0 1.0127 2.3528 -0.6715 H 0 0 0 0 0 0 -8.1695 -0.8686 1.1422 H 0 0 0 0 0 0 -7.9656 0.2333 -0.1838 H 0 0 0 0 0 0 -10.0986 0.8023 0.5798 H 0 0 0 0 0 0 -9.0917 2.0463 1.2613 H 0 0 0 0 0 0 -10.4810 -0.2850 2.6070 H 0 0 0 0 0 0 -10.4951 1.3965 3.0553 H 0 0 0 0 0 0 -8.3243 -0.6885 3.5927 H 0 0 0 0 0 0 -9.2587 0.2376 4.7230 H 0 0 0 0 0 0 -7.2028 1.2396 4.8276 H 0 0 0 0 0 0 -8.0752 2.3494 3.8238 H 0 0 0 0 0 0 -1.1575 -0.0261 -1.5016 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03864250 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > 2.94303 > 8.14749e-05 > 1 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > ZINC03864250-426 $$$$ ZINC03864255 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.9436 4.8197 -4.9791 C 0 0 0 0 0 0 4.0927 3.5433 -4.9220 C 0 0 0 0 0 0 3.1743 3.4637 -3.6861 C 0 0 1 0 0 0 2.5614 4.3662 -3.6552 H 0 0 0 0 0 0 2.2006 2.2698 -3.7938 C 0 0 0 0 0 0 1.2091 2.1854 -2.6149 C 0 0 0 0 0 0 1.8587 2.4407 -1.2769 C 0 0 0 0 0 0 3.1108 2.9909 -1.2074 C 0 0 0 0 0 0 3.6275 3.2144 0.4310 S 0 0 0 0 0 0 2.1312 2.5540 1.0643 C 0 0 0 0 0 0 1.2778 2.2125 0.0228 C 0 0 0 0 0 0 -0.0806 1.6768 0.2104 C 0 0 0 0 0 0 -0.6321 0.8819 -0.5570 O 0 0 0 0 0 0 -0.7122 2.2033 1.2699 O 0 0 0 0 0 0 -1.9607 1.6740 1.6816 C 0 0 0 0 0 0 1.9229 2.3753 2.3990 N 0 0 0 0 0 0 2.4616 3.0187 3.4479 C 0 0 0 0 0 0 3.2805 3.9384 3.3756 O 0 0 0 0 0 0 1.9711 2.5081 4.8055 C 0 0 1 0 0 0 2.2812 1.4624 4.8664 H 0 0 0 0 0 0 2.4785 3.2496 6.0771 C 0 0 1 0 0 0 3.5052 3.6160 6.0526 H 0 0 0 0 0 0 1.3963 4.3254 6.2543 C 0 0 0 0 0 0 0.2509 3.3040 6.3383 C 0 0 1 0 0 0 -0.7346 3.7161 6.5550 H 0 0 0 0 0 0 0.4174 2.6621 4.9342 C 0 0 2 0 0 0 0.0252 3.3597 4.1922 H 0 0 0 0 0 0 -0.3085 1.3357 4.6847 C 0 0 0 0 0 0 0.1419 0.6428 3.7422 O 0 0 0 0 0 0 0.8105 2.3807 7.4026 C 0 0 0 0 0 0 2.1374 2.3619 7.2579 C 0 0 0 0 0 0 3.9674 3.3892 -2.3626 C 0 0 0 0 0 0 5.5236 4.8569 -5.9014 H 0 0 0 0 0 0 4.3186 5.7126 -4.9444 H 0 0 0 0 0 0 5.6481 4.8706 -4.1489 H 0 0 0 0 0 0 4.7433 2.6683 -4.9579 H 0 0 0 0 0 0 3.4810 3.5006 -5.8241 H 0 0 0 0 0 0 2.7870 1.3501 -3.8160 H 0 0 0 0 0 0 1.6463 2.3003 -4.7322 H 0 0 0 0 0 0 0.7376 1.2032 -2.6387 H 0 0 0 0 0 0 0.4086 2.9100 -2.7664 H 0 0 0 0 0 0 -2.7141 1.7926 0.9027 H 0 0 0 0 0 0 -1.8687 0.6141 1.9237 H 0 0 0 0 0 0 -2.3049 2.1920 2.5767 H 0 0 0 0 0 0 1.2063 1.6945 2.6859 H 0 0 0 0 0 0 1.5180 4.9066 7.1701 H 0 0 0 0 0 0 1.3183 5.0137 5.4102 H 0 0 0 0 0 0 0.2041 1.8069 8.0878 H 0 0 0 0 0 0 2.8507 1.7666 7.8071 H 0 0 0 0 0 0 4.7755 2.6631 -2.4560 H 0 0 0 0 0 0 4.4394 4.3490 -2.1513 H 0 0 0 0 0 0 -1.3383 1.0842 5.3442 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03864255 > 3_S_32_5_2_4 > 19_S_17_26_21_20 > 21_S_19_31_23_22 > 24_R_26_30_23_25 > 26_S_28_19_24_27 > 43.9084 > 5.83765e-05 > 1 > 3_S_32_5_2_4 > 19_S_17_26_21_20 > 21_S_19_31_23_22 > 24_R_26_30_23_25 > 26_S_28_19_24_27 > 3_S_32_5_2_4 > 19_S_17_26_21_20 > 21_S_19_31_23_22 > 24_R_26_30_23_25 > 26_S_28_19_24_27 > ZINC03864255-427 $$$$ ZINC03864256 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 3.4360 5.2186 -2.4648 C 0 0 0 0 0 0 2.4231 5.1676 -1.3178 C 0 0 0 0 0 0 2.1635 3.8157 -0.9908 O 0 0 0 0 0 0 1.2810 3.5292 -0.0099 C 0 0 0 0 0 0 0.7620 4.4107 0.6805 O 0 0 0 0 0 0 1.0443 2.0887 0.1382 C 0 0 0 0 0 0 2.0796 1.0883 0.0640 C 0 0 0 0 0 0 1.6051 -0.1785 0.2765 C 0 0 0 0 0 0 -0.1032 -0.1872 0.5794 S 0 0 0 0 0 0 -0.2072 1.5410 0.3793 C 0 0 0 0 0 0 -1.4294 2.1197 0.4841 N 0 0 0 0 0 0 -2.0454 2.8632 -0.4454 C 0 0 0 0 0 0 -1.4828 3.2491 -1.4763 O 0 0 0 0 0 0 -3.4906 3.3137 -0.1230 C 0 0 1 0 0 0 -3.4906 3.6029 0.9294 H 0 0 0 0 0 0 -3.8710 4.5766 -0.9437 C 0 0 0 0 0 0 -5.3350 4.9539 -0.8202 C 0 0 0 0 0 0 -6.2739 4.1208 -0.3456 C 0 0 0 0 0 0 -5.9753 2.7124 0.1322 C 0 0 0 0 0 0 -4.5754 2.2035 -0.2905 C 0 0 2 0 0 0 -4.6072 1.9251 -1.3444 H 0 0 0 0 0 0 -4.2900 0.9164 0.5036 C 0 0 0 0 0 0 -3.6137 1.0182 1.5539 O 0 0 0 0 0 0 2.4059 -1.4382 0.2708 C 0 0 0 0 0 0 3.8407 -1.2434 -0.2886 C 0 0 1 0 0 0 3.7173 -1.1329 -1.3676 H 0 0 0 0 0 0 4.4170 0.1116 0.2034 C 0 0 0 0 0 0 3.5442 1.3163 -0.2013 C 0 0 0 0 0 0 4.7906 -2.4694 -0.0668 C 0 0 0 0 0 0 5.1742 -2.6520 1.4173 C 0 0 0 0 0 0 4.1141 -3.7656 -0.5620 C 0 0 0 0 0 0 6.0870 -2.2954 -0.8875 C 0 0 0 0 0 0 3.6547 6.2492 -2.7430 H 0 0 0 0 0 0 4.3725 4.7385 -2.1814 H 0 0 0 0 0 0 3.0481 4.7078 -3.3465 H 0 0 0 0 0 0 1.4942 5.6593 -1.6118 H 0 0 0 0 0 0 2.8126 5.6931 -0.4447 H 0 0 0 0 0 0 -2.1164 1.6732 1.1138 H 0 0 0 0 0 0 -3.2570 5.4179 -0.6214 H 0 0 0 0 0 0 -3.6670 4.4248 -2.0045 H 0 0 0 0 0 0 -5.6120 5.9410 -1.1581 H 0 0 0 0 0 0 -7.3006 4.4468 -0.2736 H 0 0 0 0 0 0 -6.7340 2.0324 -0.2570 H 0 0 0 0 0 0 -6.0723 2.6960 1.2191 H 0 0 0 0 0 0 2.4420 -1.8136 1.2922 H 0 0 0 0 0 0 1.8719 -2.1894 -0.3113 H 0 0 0 0 0 0 5.4271 0.2812 -0.1635 H 0 0 0 0 0 0 4.4823 0.0922 1.2914 H 0 0 0 0 0 0 3.6860 1.5166 -1.2638 H 0 0 0 0 0 0 3.8984 2.2025 0.3256 H 0 0 0 0 0 0 4.3020 -2.8045 2.0522 H 0 0 0 0 0 0 5.8192 -3.5209 1.5518 H 0 0 0 0 0 0 5.7179 -1.7918 1.8073 H 0 0 0 0 0 0 3.7768 -3.6696 -1.5949 H 0 0 0 0 0 0 4.7961 -4.6155 -0.5197 H 0 0 0 0 0 0 3.2477 -4.0326 0.0437 H 0 0 0 0 0 0 6.7014 -1.4727 -0.5240 H 0 0 0 0 0 0 6.7098 -3.1893 -0.8403 H 0 0 0 0 0 0 5.8707 -2.1073 -1.9398 H 0 0 0 0 0 0 -4.7777 -0.1429 0.0609 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 28 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 60 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC03864256 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 25_R_29_24_27_26 > 1.35835 > 0.000137968 > 1 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 25_R_29_24_27_26 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 25_R_29_24_27_26 > ZINC03864256-428 $$$$ ZINC03864259 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.1261 1.1653 0.2099 C 0 0 0 0 0 0 -1.1008 1.5342 1.2915 C 0 0 0 0 0 0 -0.2353 2.5696 0.8500 O 0 0 0 0 0 0 0.8688 2.2855 0.1363 C 0 0 0 0 0 0 1.1015 1.1715 -0.3428 O 0 0 0 0 0 0 1.7097 3.4684 -0.0633 C 0 0 0 0 0 0 2.0655 3.9917 -1.3582 C 0 0 0 0 0 0 2.8319 5.1221 -1.2705 C 0 0 0 0 0 0 3.1487 5.5685 0.3732 S 0 0 0 0 0 0 2.2248 4.2101 0.9882 C 0 0 0 0 0 0 2.1237 3.9367 2.3194 N 0 0 0 0 0 0 2.2142 4.7621 3.3728 C 0 0 0 0 0 0 2.2823 5.9907 3.2709 O 0 0 0 0 0 0 2.2760 4.0959 4.7703 C 0 0 1 0 0 0 2.9925 3.2771 4.6870 H 0 0 0 0 0 0 2.8470 5.0890 5.8170 C 0 0 0 0 0 0 2.9523 4.4741 7.2191 C 0 0 0 0 0 0 1.5800 3.9813 7.6892 C 0 0 0 0 0 0 1.0119 2.9508 6.7040 C 0 0 0 0 0 0 0.9167 3.4915 5.2569 C 0 0 2 0 0 0 0.1617 4.2776 5.2264 H 0 0 0 0 0 0 0.3980 2.3418 4.3725 C 0 0 0 0 0 0 1.1970 1.7930 3.5784 O 0 0 0 0 0 0 1.6214 3.4013 -2.6213 C 0 0 0 0 0 0 2.1586 2.1797 -3.0754 C 0 0 0 0 0 0 1.7332 1.6272 -4.2990 C 0 0 0 0 0 0 0.7706 2.2978 -5.0814 C 0 0 0 0 0 0 0.2400 3.5255 -4.6344 C 0 0 0 0 0 0 0.6660 4.0744 -3.4091 C 0 0 0 0 0 0 0.3092 1.7007 -6.3941 C 0 0 0 0 0 0 -2.8103 0.4029 0.5808 H 0 0 0 0 0 0 -2.7145 2.0356 -0.0789 H 0 0 0 0 0 0 -1.6370 0.7722 -0.6812 H 0 0 0 0 0 0 -0.5281 0.6615 1.6106 H 0 0 0 0 0 0 -1.6304 1.8943 2.1725 H 0 0 0 0 0 0 3.2275 5.7193 -2.0760 H 0 0 0 0 0 0 1.8437 2.9838 2.6071 H 0 0 0 0 0 0 3.8289 5.4391 5.4961 H 0 0 0 0 0 0 2.2099 5.9736 5.8669 H 0 0 0 0 0 0 3.3444 5.2113 7.9199 H 0 0 0 0 0 0 3.6602 3.6444 7.2060 H 0 0 0 0 0 0 0.8913 4.8227 7.7751 H 0 0 0 0 0 0 1.6594 3.5389 8.6824 H 0 0 0 0 0 0 0.0242 2.6285 7.0380 H 0 0 0 0 0 0 1.6374 2.0565 6.7130 H 0 0 0 0 0 0 2.8877 1.6584 -2.4713 H 0 0 0 0 0 0 2.1456 0.6839 -4.6255 H 0 0 0 0 0 0 -0.4985 4.0493 -5.2232 H 0 0 0 0 0 0 0.2537 5.0116 -3.0641 H 0 0 0 0 0 0 0.9614 2.0259 -7.2046 H 0 0 0 0 0 0 0.3284 0.6113 -6.3510 H 0 0 0 0 0 0 -0.7105 2.0095 -6.6253 H 0 0 0 0 0 0 -0.7971 2.0131 4.5152 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03864259 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > -8.71121 > 7.11497e-05 > 1 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > ZINC03864259-429 $$$$ ZINC03864262 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.9095 7.5907 0.9966 C 0 0 0 0 0 0 -7.1221 6.5525 0.4368 O 0 0 0 0 0 0 -7.7388 5.4718 -0.0743 C 0 0 0 0 0 0 -8.9578 5.3103 0.0067 O 0 0 0 0 0 0 -6.8299 4.5369 -0.7536 C 0 0 0 0 0 0 -5.4657 4.2762 -0.3678 C 0 0 0 0 0 0 -4.8584 3.3556 -1.1822 C 0 0 0 0 0 0 -5.9200 2.7930 -2.4324 S 0 0 0 0 0 0 -7.2304 3.8103 -1.8643 C 0 0 0 0 0 0 -8.4513 3.8862 -2.4645 N 0 0 0 0 0 0 -8.9011 3.3610 -3.6162 C 0 0 0 0 0 0 -8.2954 2.5322 -4.2944 O 0 0 0 0 0 0 -10.2955 3.8208 -4.0581 C 0 0 0 0 0 0 -10.6387 5.2579 -3.6030 C 0 0 0 0 0 0 -11.9676 5.7968 -4.1681 C 0 0 0 0 0 0 -12.2841 7.2092 -3.6652 C 0 0 0 0 0 0 -11.4562 7.7710 -2.9131 O 0 0 0 0 0 0 -3.4565 2.8573 -1.0550 C 0 0 0 0 0 0 -2.6108 3.7604 -0.1358 C 0 0 1 0 0 0 -2.4264 4.6850 -0.6854 H 0 0 0 0 0 0 -3.4051 4.1586 1.1264 C 0 0 0 0 0 0 -4.7128 4.9020 0.7826 C 0 0 0 0 0 0 -1.2556 3.1460 0.1908 C 0 0 0 0 0 0 -1.1671 1.9728 0.9725 C 0 0 0 0 0 0 0.0890 1.4097 1.2705 C 0 0 0 0 0 0 1.2651 2.0156 0.7891 C 0 0 0 0 0 0 1.1837 3.1847 0.0088 C 0 0 0 0 0 0 -0.0724 3.7480 -0.2894 C 0 0 0 0 0 0 -8.4893 7.2261 1.8454 H 0 0 0 0 0 0 -7.2677 8.4004 1.3428 H 0 0 0 0 0 0 -8.5994 7.9967 0.2547 H 0 0 0 0 0 0 -9.1128 4.5142 -2.0226 H 0 0 0 0 0 0 -10.3408 3.7634 -5.1460 H 0 0 0 0 0 0 -11.0345 3.1170 -3.6757 H 0 0 0 0 0 0 -10.6975 5.3017 -2.5139 H 0 0 0 0 0 0 -9.8364 5.9388 -3.8941 H 0 0 0 0 0 0 -11.9379 5.8264 -5.2566 H 0 0 0 0 0 0 -12.7952 5.1476 -3.8847 H 0 0 0 0 0 0 -2.9906 2.7825 -2.0382 H 0 0 0 0 0 0 -3.4920 1.8437 -0.6554 H 0 0 0 0 0 0 -3.6528 3.2578 1.6885 H 0 0 0 0 0 0 -2.7948 4.7756 1.7865 H 0 0 0 0 0 0 -4.4700 5.9341 0.5270 H 0 0 0 0 0 0 -5.3386 4.9499 1.6742 H 0 0 0 0 0 0 -2.0632 1.4978 1.3447 H 0 0 0 0 0 0 0.1487 0.5115 1.8676 H 0 0 0 0 0 0 2.2285 1.5831 1.0167 H 0 0 0 0 0 0 2.0848 3.6502 -0.3630 H 0 0 0 0 0 0 -0.1216 4.6443 -0.8909 H 0 0 0 0 0 0 -13.3650 7.7012 -4.0495 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 22 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M CHG 1 50 -1 M END > ZINC03864262 > 19_R_23_18_21_20 > 5.13399 > 0.000143193 > 1 > 19_R_23_18_21_20 > 19_R_23_18_21_20 > ZINC03864262-430 $$$$ ZINC03864263 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.4062 1.8562 -11.4602 C 0 0 0 0 0 0 1.8668 1.7467 -10.0221 C 0 0 0 0 0 0 2.2045 2.9075 -9.2961 C 0 0 0 0 0 0 2.6231 2.8050 -7.9554 C 0 0 0 0 0 0 2.7020 1.5437 -7.3292 C 0 0 0 0 0 0 2.3719 0.3842 -8.0589 C 0 0 0 0 0 0 1.9520 0.4841 -9.3997 C 0 0 0 0 0 0 3.1212 1.4317 -5.9308 C 0 0 0 0 0 0 4.2881 0.8444 -5.5205 C 0 0 0 0 0 0 4.4973 0.9377 -3.8016 S 0 0 0 0 0 0 2.9583 1.7298 -3.5997 C 0 0 0 0 0 0 2.3506 1.9508 -4.8266 C 0 0 0 0 0 0 1.0659 2.6416 -4.9750 C 0 0 0 0 0 0 0.7809 3.7247 -4.4556 O 0 0 0 0 0 0 0.2060 1.9613 -5.7682 O 0 0 0 0 0 0 -1.1075 2.4382 -6.0063 C 0 0 0 0 0 0 -1.4757 2.0619 -7.4467 C 0 0 0 0 0 0 -2.0638 1.8145 -4.9794 C 0 0 0 0 0 0 2.5602 2.0305 -2.3384 N 0 0 0 0 0 0 1.4272 1.6415 -1.7363 C 0 0 0 0 0 0 0.4998 1.0976 -2.3449 O 0 0 0 0 0 0 1.2826 2.0127 -0.2384 C 0 0 1 0 0 0 1.6195 3.0486 -0.1756 H 0 0 0 0 0 0 -0.1915 2.0013 0.2483 C 0 0 0 0 0 0 -0.7436 0.5811 0.4972 C 0 0 0 0 0 0 0.1629 -0.2269 1.4384 C 0 0 0 0 0 0 1.6165 -0.2531 0.9354 C 0 0 0 0 0 0 2.1625 1.1822 0.7508 C 0 0 1 0 0 0 2.1090 1.6751 1.7208 H 0 0 0 0 0 0 3.6692 1.2019 0.4171 C 0 0 0 0 0 0 4.1083 2.2212 -0.1640 O 0 0 0 0 0 0 1.6810 0.9653 -12.0253 H 0 0 0 0 0 0 0.3225 1.9684 -11.4985 H 0 0 0 0 0 0 1.8599 2.7185 -11.9493 H 0 0 0 0 0 0 2.1415 3.8813 -9.7592 H 0 0 0 0 0 0 2.8780 3.6958 -7.3992 H 0 0 0 0 0 0 2.4263 -0.5820 -7.5785 H 0 0 0 0 0 0 1.6914 -0.4127 -9.9422 H 0 0 0 0 0 0 5.0515 0.3823 -6.1251 H 0 0 0 0 0 0 -1.1440 3.5253 -5.9205 H 0 0 0 0 0 0 -0.7762 2.5098 -8.1533 H 0 0 0 0 0 0 -1.4433 0.9817 -7.5916 H 0 0 0 0 0 0 -2.4769 2.4086 -7.7009 H 0 0 0 0 0 0 -1.7773 2.0939 -3.9640 H 0 0 0 0 0 0 -3.0887 2.1481 -5.1379 H 0 0 0 0 0 0 -2.0470 0.7257 -5.0334 H 0 0 0 0 0 0 3.2956 2.2501 -1.6463 H 0 0 0 0 0 0 -0.8257 2.5200 -0.4720 H 0 0 0 0 0 0 -0.2578 2.5761 1.1719 H 0 0 0 0 0 0 -1.7489 0.6436 0.9131 H 0 0 0 0 0 0 -0.8421 0.0480 -0.4486 H 0 0 0 0 0 0 0.1356 0.2094 2.4374 H 0 0 0 0 0 0 -0.2125 -1.2458 1.5343 H 0 0 0 0 0 0 2.2348 -0.8039 1.6458 H 0 0 0 0 0 0 1.6832 -0.7953 -0.0087 H 0 0 0 0 0 0 4.3620 0.2150 0.7389 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03864263 > 22_S_20_28_24_23 > 28_R_30_22_27_29 > -3.34639 > 8.79459e-05 > 1 > 22_S_20_28_24_23 > 28_R_30_22_27_29 > 22_S_20_28_24_23 > 28_R_30_22_27_29 > ZINC03864263-431 $$$$ ZINC03864264 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.5129 3.6458 6.7129 C 0 0 0 0 0 0 2.2041 3.3657 5.3952 C 0 0 0 0 0 0 3.3864 2.5976 5.3647 C 0 0 0 0 0 0 4.0269 2.3349 4.1380 C 0 0 0 0 0 0 3.4894 2.8334 2.9345 C 0 0 0 0 0 0 2.3120 3.6089 2.9675 C 0 0 0 0 0 0 1.6697 3.8731 4.1928 C 0 0 0 0 0 0 4.1706 2.5708 1.6663 C 0 0 0 0 0 0 5.3812 3.1154 1.3310 C 0 0 0 0 0 0 5.8832 2.6639 -0.2636 S 0 0 0 0 0 0 4.4728 1.6651 -0.4847 C 0 0 0 0 0 0 3.6313 1.7349 0.6197 C 0 0 0 0 0 0 2.3377 1.0404 0.7171 C 0 0 0 0 0 0 1.8574 0.5794 1.7573 O 0 0 0 0 0 0 1.6636 1.0154 -0.4569 O 0 0 0 0 0 0 0.4270 0.3322 -0.5826 C 0 0 0 0 0 0 0.3658 -0.2494 -1.9994 C 0 0 0 0 0 0 -0.7286 1.3065 -0.3100 C 0 0 0 0 0 0 4.3673 0.9847 -1.6535 N 0 0 0 0 0 0 4.3198 -0.3459 -1.7999 C 0 0 0 0 0 0 4.1304 -1.1153 -0.8524 O 0 0 0 0 0 0 4.3968 -0.8898 -3.2471 C 0 0 2 0 0 0 3.7144 -0.2796 -3.8407 H 0 0 0 0 0 0 3.8819 -2.3517 -3.3136 C 0 0 0 0 0 0 3.9124 -2.9195 -4.7397 C 0 0 0 0 0 0 5.3331 -2.8580 -5.3119 C 0 0 0 0 0 0 5.8606 -1.4162 -5.2982 C 0 0 0 0 0 0 5.8206 -0.7827 -3.8879 C 0 0 1 0 0 0 6.5252 -1.3137 -3.2469 H 0 0 0 0 0 0 6.3400 0.6621 -4.0122 C 0 0 0 0 0 0 5.5026 1.5936 -3.9775 O 0 0 0 0 0 0 1.9002 4.5652 7.1520 H 0 0 0 0 0 0 0.4375 3.7565 6.5713 H 0 0 0 0 0 0 1.6767 2.8302 7.4178 H 0 0 0 0 0 0 3.8062 2.2019 6.2778 H 0 0 0 0 0 0 4.9285 1.7401 4.1139 H 0 0 0 0 0 0 1.9013 3.9977 2.0471 H 0 0 0 0 0 0 0.7657 4.4639 4.2018 H 0 0 0 0 0 0 5.9990 3.7765 1.9169 H 0 0 0 0 0 0 0.3780 -0.4974 0.1248 H 0 0 0 0 0 0 1.1898 -0.9436 -2.1620 H 0 0 0 0 0 0 -0.5637 -0.7930 -2.1658 H 0 0 0 0 0 0 0.4430 0.5340 -2.7539 H 0 0 0 0 0 0 -0.6732 1.7009 0.7050 H 0 0 0 0 0 0 -0.7021 2.1512 -0.9988 H 0 0 0 0 0 0 -1.6927 0.8106 -0.4197 H 0 0 0 0 0 0 4.7284 1.4422 -2.5083 H 0 0 0 0 0 0 4.4940 -2.9824 -2.6667 H 0 0 0 0 0 0 2.8675 -2.4097 -2.9197 H 0 0 0 0 0 0 3.2322 -2.3523 -5.3762 H 0 0 0 0 0 0 3.5556 -3.9495 -4.7376 H 0 0 0 0 0 0 5.3457 -3.2470 -6.3302 H 0 0 0 0 0 0 5.9975 -3.4941 -4.7258 H 0 0 0 0 0 0 5.2717 -0.8045 -5.9837 H 0 0 0 0 0 0 6.8833 -1.3937 -5.6785 H 0 0 0 0 0 0 7.5703 0.8094 -4.1528 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03864264 > 22_R_20_28_24_23 > 28_R_30_22_27_29 > -3.45209 > 5.53779e-05 > 1 > 22_R_20_28_24_23 > 28_R_30_22_27_29 > 22_R_20_28_24_23 > 28_R_30_22_27_29 > ZINC03864264-432 $$$$ ZINC03864265 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 12.3118 3.1756 -6.1700 C 0 0 0 0 0 0 10.9273 2.8883 -5.6287 C 0 0 0 0 0 0 10.7712 2.1374 -4.4454 C 0 0 0 0 0 0 9.4831 1.8796 -3.9376 C 0 0 0 0 0 0 8.3433 2.3744 -4.6047 C 0 0 0 0 0 0 8.5011 3.1176 -5.7914 C 0 0 0 0 0 0 9.7883 3.3778 -6.3009 C 0 0 0 0 0 0 7.0023 2.1232 -4.0732 C 0 0 0 0 0 0 6.0657 1.3346 -4.6862 C 0 0 0 0 0 0 4.6091 1.2057 -3.7544 S 0 0 0 0 0 0 5.2283 2.2816 -2.5312 C 0 0 0 0 0 0 6.5273 2.6693 -2.8246 C 0 0 0 0 0 0 7.3245 3.5366 -1.9516 C 0 0 0 0 0 0 7.4698 3.3753 -0.7363 O 0 0 0 0 0 0 7.9092 4.5510 -2.6302 O 0 0 0 0 0 0 8.6929 5.5257 -1.9630 C 0 0 0 0 0 0 9.8285 5.9268 -2.9126 C 0 0 0 0 0 0 7.8013 6.7177 -1.5861 C 0 0 0 0 0 0 4.4181 2.5894 -1.4879 N 0 0 0 0 0 0 4.0453 3.8134 -1.0896 C 0 0 0 0 0 0 4.5313 4.8514 -1.5518 O 0 0 0 0 0 0 3.0160 3.8751 0.0616 C 0 0 1 0 0 0 3.2984 3.0968 0.7726 H 0 0 0 0 0 0 3.1092 5.2289 0.8106 C 0 0 0 0 0 0 2.1143 5.3180 1.9769 C 0 0 0 0 0 0 0.6796 5.1038 1.4793 C 0 0 0 0 0 0 0.5472 3.7495 0.7669 C 0 0 0 0 0 0 1.5495 3.5947 -0.4002 C 0 0 2 0 0 0 1.2920 4.3128 -1.1794 H 0 0 0 0 0 0 1.3535 2.1923 -1.0079 C 0 0 0 0 0 0 2.1983 1.3078 -0.7345 O 0 0 0 0 0 0 12.2931 3.2677 -7.2562 H 0 0 0 0 0 0 12.6913 4.1077 -5.7512 H 0 0 0 0 0 0 13.0043 2.3741 -5.9119 H 0 0 0 0 0 0 11.6347 1.7585 -3.9188 H 0 0 0 0 0 0 9.3653 1.3071 -3.0285 H 0 0 0 0 0 0 7.6289 3.5022 -6.3002 H 0 0 0 0 0 0 9.8935 3.9587 -7.2053 H 0 0 0 0 0 0 6.1502 0.8007 -5.6188 H 0 0 0 0 0 0 9.1392 5.1081 -1.0590 H 0 0 0 0 0 0 10.4398 5.0613 -3.1703 H 0 0 0 0 0 0 9.4364 6.3412 -3.8418 H 0 0 0 0 0 0 10.4790 6.6724 -2.4562 H 0 0 0 0 0 0 7.0000 6.4048 -0.9145 H 0 0 0 0 0 0 8.3721 7.4959 -1.0806 H 0 0 0 0 0 0 7.3334 7.1562 -2.4679 H 0 0 0 0 0 0 3.7273 1.8799 -1.1924 H 0 0 0 0 0 0 2.9153 6.0465 0.1145 H 0 0 0 0 0 0 4.1249 5.3765 1.1798 H 0 0 0 0 0 0 2.1993 6.2890 2.4649 H 0 0 0 0 0 0 2.3607 4.5664 2.7279 H 0 0 0 0 0 0 0.4017 5.9044 0.7927 H 0 0 0 0 0 0 -0.0190 5.1520 2.3148 H 0 0 0 0 0 0 -0.4700 3.6264 0.3916 H 0 0 0 0 0 0 0.7031 2.9418 1.4839 H 0 0 0 0 0 0 0.3470 2.0249 -1.7254 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03864265 > 22_S_20_28_24_23 > 28_S_30_22_27_29 > -2.80294 > 6.01105e-05 > 1 > 22_S_20_28_24_23 > 28_S_30_22_27_29 > 22_S_20_28_24_23 > 28_S_30_22_27_29 > ZINC03864265-433 $$$$ ZINC03864266 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 9.2526 4.1650 7.2397 C 0 0 0 0 0 0 8.3160 3.9631 6.0673 C 0 0 0 0 0 0 8.5850 2.9652 5.1078 C 0 0 0 0 0 0 7.7061 2.7716 4.0241 C 0 0 0 0 0 0 6.5507 3.5681 3.8944 C 0 0 0 0 0 0 6.2882 4.5707 4.8508 C 0 0 0 0 0 0 7.1640 4.7654 5.9360 C 0 0 0 0 0 0 5.6438 3.3603 2.7644 C 0 0 0 0 0 0 5.9628 3.5945 1.4542 C 0 0 0 0 0 0 4.6394 3.2401 0.3902 S 0 0 0 0 0 0 3.6098 2.7500 1.7244 C 0 0 0 0 0 0 4.3027 2.8617 2.9164 C 0 0 0 0 0 0 3.7178 2.4877 4.2011 C 0 0 0 0 0 0 3.7133 1.3393 4.6536 O 0 0 0 0 0 0 3.2363 3.5584 4.8645 O 0 0 0 0 0 0 2.4709 3.3913 6.0479 C 0 0 0 0 0 0 3.4044 3.3222 7.2681 C 0 0 0 0 0 0 1.5038 4.5758 6.1467 C 0 0 0 0 0 0 2.3190 2.3353 1.5826 N 0 0 0 0 0 0 1.5584 2.1751 0.4888 C 0 0 0 0 0 0 1.9741 2.3303 -0.6626 O 0 0 0 0 0 0 0.1171 1.6520 0.7332 C 0 0 2 0 0 0 0.2465 0.7748 1.3691 H 0 0 0 0 0 0 -0.5741 1.1571 -0.5665 C 0 0 0 0 0 0 -1.0699 2.3091 -1.4677 C 0 0 0 0 0 0 -1.9706 3.2897 -0.7000 C 0 0 0 0 0 0 -1.2867 3.8029 0.5792 C 0 0 0 0 0 0 -0.8544 2.6228 1.4804 C 0 0 2 0 0 0 -1.7539 2.0545 1.7152 H 0 0 0 0 0 0 -0.3616 3.0851 2.8670 C 0 0 0 0 0 0 0.4431 2.3376 3.4693 O 0 0 0 0 0 0 9.2583 5.2082 7.5567 H 0 0 0 0 0 0 8.9344 3.5506 8.0822 H 0 0 0 0 0 0 10.2731 3.8869 6.9757 H 0 0 0 0 0 0 9.4603 2.3393 5.2003 H 0 0 0 0 0 0 7.9084 2.0009 3.2947 H 0 0 0 0 0 0 5.4041 5.1856 4.7539 H 0 0 0 0 0 0 6.9412 5.5301 6.6656 H 0 0 0 0 0 0 6.8913 3.9657 1.0521 H 0 0 0 0 0 0 1.8802 2.4754 5.9802 H 0 0 0 0 0 0 2.8317 3.2163 8.1890 H 0 0 0 0 0 0 4.0768 2.4670 7.1981 H 0 0 0 0 0 0 4.0151 4.2213 7.3485 H 0 0 0 0 0 0 0.8526 4.6063 5.2722 H 0 0 0 0 0 0 0.8623 4.4910 7.0229 H 0 0 0 0 0 0 2.0335 5.5263 6.1964 H 0 0 0 0 0 0 1.7597 2.2320 2.4457 H 0 0 0 0 0 0 -1.4210 0.5273 -0.2944 H 0 0 0 0 0 0 0.1036 0.5153 -1.1310 H 0 0 0 0 0 0 -1.6086 1.9027 -2.3235 H 0 0 0 0 0 0 -0.2190 2.8528 -1.8789 H 0 0 0 0 0 0 -2.2364 4.1314 -1.3397 H 0 0 0 0 0 0 -2.9054 2.7953 -0.4339 H 0 0 0 0 0 0 -0.4172 4.4119 0.3290 H 0 0 0 0 0 0 -1.9732 4.4596 1.1156 H 0 0 0 0 0 0 -0.7940 4.1653 3.3180 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03864266 > 22_R_20_28_24_23 > 28_S_30_22_27_29 > -7.24548 > 0.000106622 > 1 > 22_R_20_28_24_23 > 28_S_30_22_27_29 > 22_R_20_28_24_23 > 28_S_30_22_27_29 > ZINC03864266-434 $$$$ ZINC03864267 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.1631 -1.9565 -1.0023 C 0 0 0 0 0 0 -4.8094 -1.2836 -0.7142 C 0 0 0 0 0 0 -3.7630 -2.3202 -0.2832 C 0 0 0 0 0 0 -4.3177 -0.6344 -1.8788 O 0 0 0 0 0 0 -4.7433 0.6045 -2.2215 C 0 0 0 0 0 0 -5.7215 1.1489 -1.7018 O 0 0 0 0 0 0 -3.9773 1.1660 -3.3413 C 0 0 0 0 0 0 -4.5796 1.7608 -4.5089 C 0 0 0 0 0 0 -3.6466 2.2278 -5.3953 C 0 0 0 0 0 0 -2.0270 1.9375 -4.8527 S 0 0 0 0 0 0 -2.5914 1.1850 -3.3732 C 0 0 0 0 0 0 -1.7481 0.7568 -2.3944 N 0 0 0 0 0 0 -0.4501 0.4217 -2.4562 C 0 0 0 0 0 0 0.2158 0.3681 -3.4930 O 0 0 0 0 0 0 0.1537 -0.0035 -1.1122 C 0 0 1 0 0 0 -0.3623 -0.9316 -0.8546 H 0 0 0 0 0 0 1.6731 -0.2958 -1.0351 C 0 0 1 0 0 0 1.9663 -1.1846 -1.5939 H 0 0 0 0 0 0 2.5345 0.9518 -1.3439 C 0 0 0 0 0 0 2.3305 1.8362 -0.0979 C 0 0 0 0 0 0 1.3342 1.0107 0.7365 C 0 0 2 0 0 0 1.2937 1.3002 1.7878 H 0 0 0 0 0 0 1.8436 -0.4074 0.4798 C 0 0 0 0 0 0 -0.0414 1.0398 0.0181 C 0 0 2 0 0 0 -0.2375 2.0386 -0.3739 H 0 0 0 0 0 0 -1.2561 0.6687 0.8775 C 0 0 0 0 0 0 -1.0908 0.3729 2.0785 O 0 0 0 0 0 0 -6.0259 1.8391 -4.7263 C 0 0 0 0 0 0 -6.8003 0.6651 -4.8437 C 0 0 0 0 0 0 -8.1884 0.7489 -5.0680 C 0 0 0 0 0 0 -8.8084 2.0083 -5.1827 C 0 0 0 0 0 0 -8.0387 3.1830 -5.0738 C 0 0 0 0 0 0 -6.6505 3.0972 -4.8491 C 0 0 0 0 0 0 -6.0796 -2.6787 -1.8142 H 0 0 0 0 0 0 -6.5293 -2.4804 -0.1197 H 0 0 0 0 0 0 -6.9189 -1.2226 -1.2821 H 0 0 0 0 0 0 -4.9214 -0.5522 0.0888 H 0 0 0 0 0 0 -4.0690 -2.8303 0.6294 H 0 0 0 0 0 0 -3.5977 -3.0690 -1.0571 H 0 0 0 0 0 0 -2.8052 -1.8421 -0.0769 H 0 0 0 0 0 0 -3.8160 2.7104 -6.3442 H 0 0 0 0 0 0 -2.1340 0.6819 -1.4390 H 0 0 0 0 0 0 3.5845 0.6785 -1.4501 H 0 0 0 0 0 0 2.2331 1.4567 -2.2616 H 0 0 0 0 0 0 3.2691 1.9675 0.4412 H 0 0 0 0 0 0 1.9465 2.8265 -0.3454 H 0 0 0 0 0 0 1.2143 -1.1723 0.9400 H 0 0 0 0 0 0 2.8765 -0.5608 0.7953 H 0 0 0 0 0 0 -6.3262 -0.3018 -4.7543 H 0 0 0 0 0 0 -8.7756 -0.1541 -5.1465 H 0 0 0 0 0 0 -9.8737 2.0733 -5.3485 H 0 0 0 0 0 0 -8.5118 4.1504 -5.1547 H 0 0 0 0 0 0 -6.0614 3.9981 -4.7556 H 0 0 0 0 0 0 -2.3494 0.6594 0.2666 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03864267 > 15_S_13_24_17_16 > 17_S_15_23_19_18 > 21_R_24_23_20_22 > 24_S_26_15_21_25 > 34.2258 > 6.51306e-05 > 1 > 15_S_13_24_17_16 > 17_S_15_23_19_18 > 21_R_24_23_20_22 > 24_S_26_15_21_25 > 15_S_13_24_17_16 > 17_S_15_23_19_18 > 21_R_24_23_20_22 > 24_S_26_15_21_25 > ZINC03864267-435 $$$$ ZINC03864276 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 6.5184 -4.5026 -0.3774 C 0 0 0 0 0 0 6.2205 -3.0724 0.0954 C 0 0 0 0 0 0 5.9483 -2.1224 -1.0765 C 0 0 0 0 0 0 5.0639 -3.0789 0.9163 O 0 0 0 0 0 0 5.1572 -3.1571 2.2648 C 0 0 0 0 0 0 6.2343 -3.3560 2.8353 O 0 0 0 0 0 0 3.8520 -3.0560 2.9386 C 0 0 0 0 0 0 3.5119 -3.7889 4.1356 C 0 0 0 0 0 0 2.2361 -3.5347 4.5623 C 0 0 0 0 0 0 1.4024 -2.4359 3.5157 S 0 0 0 0 0 0 2.8068 -2.2496 2.5016 C 0 0 0 0 0 0 2.7081 -1.3928 1.4547 N 0 0 0 0 0 0 3.4374 -0.2866 1.2557 C 0 0 0 0 0 0 4.4736 -0.0548 1.8864 O 0 0 0 0 0 0 3.0003 0.6349 0.0867 C 0 0 2 0 0 0 2.8792 -0.0373 -0.7641 H 0 0 0 0 0 0 4.0919 1.6648 -0.3128 C 0 0 0 0 0 0 4.2028 2.8477 0.6729 C 0 0 0 0 0 0 2.8474 3.5374 0.8913 C 0 0 0 0 0 0 1.7642 2.5304 1.3144 C 0 0 0 0 0 0 1.6421 1.3856 0.2813 C 0 0 2 0 0 0 1.3876 1.8415 -0.6749 H 0 0 0 0 0 0 0.4407 0.4606 0.5664 C 0 0 0 0 0 0 0.5056 -0.7082 0.1210 O 0 0 0 0 0 0 4.4173 -4.7214 4.8077 C 0 0 0 0 0 0 4.7536 -5.9517 4.2050 C 0 0 0 0 0 0 5.6129 -6.8530 4.8637 C 0 0 0 0 0 0 6.1352 -6.5290 6.1312 C 0 0 0 0 0 0 5.7965 -5.3043 6.7392 C 0 0 0 0 0 0 4.9369 -4.4042 6.0791 C 0 0 0 0 0 0 5.6754 -4.9180 -0.9302 H 0 0 0 0 0 0 7.3933 -4.5262 -1.0267 H 0 0 0 0 0 0 6.7178 -5.1580 0.4708 H 0 0 0 0 0 0 7.0793 -2.6868 0.6475 H 0 0 0 0 0 0 5.0741 -2.4367 -1.6475 H 0 0 0 0 0 0 5.7571 -1.1131 -0.7122 H 0 0 0 0 0 0 6.7996 -2.0742 -1.7547 H 0 0 0 0 0 0 1.7251 -3.9463 5.4176 H 0 0 0 0 0 0 1.8004 -1.3439 0.9611 H 0 0 0 0 0 0 5.0609 1.1729 -0.4005 H 0 0 0 0 0 0 3.8628 2.0490 -1.3067 H 0 0 0 0 0 0 4.5849 2.4984 1.6324 H 0 0 0 0 0 0 4.9311 3.5695 0.3037 H 0 0 0 0 0 0 2.9425 4.3165 1.6478 H 0 0 0 0 0 0 2.5369 4.0343 -0.0284 H 0 0 0 0 0 0 0.8106 3.0498 1.4188 H 0 0 0 0 0 0 1.9923 2.1155 2.2970 H 0 0 0 0 0 0 4.3525 -6.1987 3.2326 H 0 0 0 0 0 0 5.8721 -7.7899 4.3935 H 0 0 0 0 0 0 6.7975 -7.2175 6.6350 H 0 0 0 0 0 0 6.1984 -5.0504 7.7089 H 0 0 0 0 0 0 4.6810 -3.4610 6.5402 H 0 0 0 0 0 0 -0.5181 0.9173 1.2210 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03864276 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > -2.48215 > 6.64089e-05 > 1 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > ZINC03864276-436 $$$$ ZINC03864331 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -4.6742 4.6999 -5.5659 C 0 0 0 0 0 0 -3.7269 3.5809 -5.1151 C 0 0 0 0 0 0 -4.2696 2.8795 -4.0094 O 0 0 0 0 0 0 -5.0364 1.7811 -4.1904 C 0 0 0 0 0 0 -5.4220 1.4347 -5.3121 O 0 0 0 0 0 0 -5.4083 1.1145 -2.9289 C 0 0 0 0 0 0 -6.6868 0.4634 -2.7190 C 0 0 0 0 0 0 -6.7880 -0.0638 -1.4435 C 0 0 0 0 0 0 -5.3775 0.2822 -0.4910 S 0 0 0 0 0 0 -4.5757 1.0521 -1.8195 C 0 0 0 0 0 0 -3.3097 1.4940 -1.6076 N 0 0 0 0 0 0 -2.2112 1.1612 -2.2985 C 0 0 0 0 0 0 -2.2497 0.5179 -3.3524 O 0 0 0 0 0 0 -0.8700 1.7241 -1.7733 C 0 0 2 0 0 0 -1.0595 2.7614 -1.4924 H 0 0 0 0 0 0 0.1943 1.7474 -2.9005 C 0 0 0 0 0 0 1.5367 2.3208 -2.4246 C 0 0 0 0 0 0 2.0716 1.5185 -1.2327 C 0 0 0 0 0 0 1.0561 1.5157 -0.0807 C 0 0 0 0 0 0 -0.3284 0.9775 -0.5110 C 0 0 1 0 0 0 -0.2319 -0.0814 -0.7534 H 0 0 0 0 0 0 -1.2661 1.0697 0.7082 C 0 0 0 0 0 0 -2.1210 1.9861 0.7262 O 0 0 0 0 0 0 -7.9006 -0.8067 -0.7706 C 0 0 0 0 0 0 -9.0707 0.0796 -0.2992 C 0 0 0 0 0 0 -9.4316 1.2646 -1.2169 C 0 0 0 0 0 0 -10.0296 0.8865 -2.5831 C 0 0 0 0 0 0 -9.1861 -0.0427 -3.4803 C 0 0 0 0 0 0 -7.7520 0.4253 -3.8100 C 0 0 0 0 0 0 -5.6278 4.2940 -5.9039 H 0 0 0 0 0 0 -4.8725 5.3937 -4.7489 H 0 0 0 0 0 0 -4.2398 5.2649 -6.3901 H 0 0 0 0 0 0 -2.7754 4.0112 -4.8023 H 0 0 0 0 0 0 -3.5018 2.9026 -5.9398 H 0 0 0 0 0 0 -3.0668 1.8136 -0.6547 H 0 0 0 0 0 0 -0.1756 2.3291 -3.7456 H 0 0 0 0 0 0 0.3533 0.7343 -3.2735 H 0 0 0 0 0 0 1.4102 3.3660 -2.1394 H 0 0 0 0 0 0 2.2592 2.3029 -3.2407 H 0 0 0 0 0 0 3.0175 1.9387 -0.8906 H 0 0 0 0 0 0 2.2778 0.4920 -1.5384 H 0 0 0 0 0 0 0.9427 2.5286 0.3093 H 0 0 0 0 0 0 1.4380 0.9161 0.7473 H 0 0 0 0 0 0 -7.5011 -1.3200 0.1053 H 0 0 0 0 0 0 -8.2399 -1.6267 -1.3964 H 0 0 0 0 0 0 -8.7817 0.5081 0.6616 H 0 0 0 0 0 0 -9.9468 -0.5363 -0.0960 H 0 0 0 0 0 0 -8.5665 1.9145 -1.3532 H 0 0 0 0 0 0 -10.1590 1.8859 -0.6937 H 0 0 0 0 0 0 -10.2293 1.8086 -3.1302 H 0 0 0 0 0 0 -11.0036 0.4225 -2.4246 H 0 0 0 0 0 0 -9.7158 -0.1073 -4.4313 H 0 0 0 0 0 0 -9.1985 -1.0678 -3.1251 H 0 0 0 0 0 0 -7.8446 1.4172 -4.2531 H 0 0 0 0 0 0 -7.3851 -0.2135 -4.6144 H 0 0 0 0 0 0 -1.0977 0.2288 1.6136 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03864331 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > 4.17203 > 4.69219e-05 > 1 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > ZINC03864331-437 $$$$ ZINC03864332 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 8.6397 -2.0080 -2.8008 C 0 0 0 0 0 0 7.4902 -2.3653 -1.8548 C 0 0 0 0 0 0 6.2870 -2.4319 -2.5956 O 0 0 0 0 0 0 5.1310 -2.6979 -1.9557 C 0 0 0 0 0 0 5.0933 -3.0103 -0.7623 O 0 0 0 0 0 0 3.9595 -2.5813 -2.8295 C 0 0 0 0 0 0 3.7985 -3.3000 -4.0760 C 0 0 0 0 0 0 2.5618 -3.0504 -4.6481 C 0 0 0 0 0 0 1.6365 -1.9186 -3.7044 S 0 0 0 0 0 0 2.8851 -1.7683 -2.5133 C 0 0 0 0 0 0 2.6654 -0.9326 -1.4666 N 0 0 0 0 0 0 3.4347 0.0901 -1.0685 C 0 0 0 0 0 0 4.5596 0.3095 -1.5307 O 0 0 0 0 0 0 2.8811 0.9551 0.0870 C 0 0 1 0 0 0 2.4245 0.2659 0.7995 H 0 0 0 0 0 0 4.0315 1.6800 0.8313 C 0 0 0 0 0 0 3.5214 2.5340 2.0010 C 0 0 0 0 0 0 2.4988 3.5654 1.5091 C 0 0 0 0 0 0 1.3243 2.8722 0.8028 C 0 0 0 0 0 0 1.7848 1.9722 -0.3672 C 0 0 2 0 0 0 2.2060 2.6044 -1.1496 H 0 0 0 0 0 0 0.5336 1.3010 -0.9657 C 0 0 0 0 0 0 0.3238 0.0958 -0.6929 O 0 0 0 0 0 0 1.9241 -3.5620 -5.9056 C 0 0 0 0 0 0 2.4909 -2.9752 -7.2102 C 0 0 0 0 0 0 4.0235 -2.8602 -7.2825 C 0 0 0 0 0 0 4.7885 -4.1946 -7.2209 C 0 0 0 0 0 0 4.6665 -5.0028 -5.9108 C 0 0 0 0 0 0 4.9005 -4.2085 -4.6107 C 0 0 0 0 0 0 8.7493 -2.7572 -3.5847 H 0 0 0 0 0 0 8.4607 -1.0440 -3.2781 H 0 0 0 0 0 0 9.5826 -1.9440 -2.2585 H 0 0 0 0 0 0 7.3977 -1.6101 -1.0724 H 0 0 0 0 0 0 7.6817 -3.3231 -1.3691 H 0 0 0 0 0 0 1.6867 -0.7955 -1.1642 H 0 0 0 0 0 0 4.7529 0.9480 1.1965 H 0 0 0 0 0 0 4.5727 2.3205 0.1331 H 0 0 0 0 0 0 3.0640 1.8904 2.7536 H 0 0 0 0 0 0 4.3573 3.0387 2.4854 H 0 0 0 0 0 0 2.1292 4.1572 2.3467 H 0 0 0 0 0 0 2.9770 4.2628 0.8202 H 0 0 0 0 0 0 0.6219 3.6203 0.4316 H 0 0 0 0 0 0 0.7686 2.2691 1.5227 H 0 0 0 0 0 0 1.9263 -4.6473 -5.9229 H 0 0 0 0 0 0 0.8599 -3.3233 -5.8790 H 0 0 0 0 0 0 2.0890 -1.9667 -7.3193 H 0 0 0 0 0 0 2.1103 -3.5402 -8.0613 H 0 0 0 0 0 0 4.3856 -2.1802 -6.5103 H 0 0 0 0 0 0 4.2769 -2.3686 -8.2222 H 0 0 0 0 0 0 5.8441 -3.9741 -7.3846 H 0 0 0 0 0 0 4.4875 -4.8248 -8.0583 H 0 0 0 0 0 0 5.4445 -5.7654 -5.9586 H 0 0 0 0 0 0 3.7531 -5.5869 -5.8590 H 0 0 0 0 0 0 5.8095 -3.6252 -4.7567 H 0 0 0 0 0 0 5.1464 -4.9335 -3.8341 H 0 0 0 0 0 0 -0.2044 2.0151 -1.6737 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03864332 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 6.83138 > 8.40318e-05 > 1 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > ZINC03864332-438 $$$$ ZINC03864334 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.7253 2.6850 2.3689 C 0 0 0 0 0 0 1.1630 2.7418 0.9429 C 0 0 0 0 0 0 0.2465 1.5498 0.6212 C 0 0 2 0 0 0 0.7966 0.6313 0.8376 H 0 0 0 0 0 0 -0.1904 1.5455 -0.8517 C 0 0 0 0 0 0 -0.9046 1.6453 1.4478 O 0 0 0 0 0 0 -1.4836 0.5300 1.9412 C 0 0 0 0 0 0 -1.2274 -0.6048 1.5312 O 0 0 0 0 0 0 -2.4884 0.8310 2.9595 C 0 0 0 0 0 0 -3.5981 1.7185 2.7465 C 0 0 0 0 0 0 -4.4122 1.8120 3.8440 C 0 0 0 0 0 0 -3.8329 0.8391 5.1603 S 0 0 0 0 0 0 -2.4492 0.2880 4.2311 C 0 0 0 0 0 0 -1.4665 -0.5171 4.7227 N 0 0 0 0 0 0 -1.2852 -1.0411 5.9437 C 0 0 0 0 0 0 -2.1214 -0.9838 6.8500 O 0 0 0 0 0 0 0.0192 -1.8545 6.1421 C 0 0 2 0 0 0 0.1186 -2.4861 5.2577 H 0 0 0 0 0 0 -0.1030 -2.8022 7.3680 C 0 0 0 0 0 0 1.1999 -3.4876 7.7325 C 0 0 0 0 0 0 2.3973 -3.0815 7.2842 C 0 0 0 0 0 0 2.5817 -1.8994 6.3521 C 0 0 0 0 0 0 1.3252 -1.0012 6.2390 C 0 0 1 0 0 0 1.2537 -0.3842 7.1353 H 0 0 0 0 0 0 1.5518 -0.0451 5.0543 C 0 0 0 0 0 0 1.0860 -0.3772 3.9394 O 0 0 0 0 0 0 -5.6510 2.6373 3.9463 C 0 0 0 0 0 0 -5.7353 3.6777 2.8154 C 0 0 0 0 0 0 -5.3218 3.0722 1.4595 C 0 0 0 0 0 0 -3.8898 2.4965 1.4876 C 0 0 0 0 0 0 0.9319 2.6952 3.1177 H 0 0 0 0 0 0 2.2943 1.7684 2.5341 H 0 0 0 0 0 0 2.3860 3.5254 2.5763 H 0 0 0 0 0 0 1.9990 2.7537 0.2437 H 0 0 0 0 0 0 0.6226 3.6778 0.8003 H 0 0 0 0 0 0 0.6736 1.4842 -1.5129 H 0 0 0 0 0 0 -0.8280 0.6869 -1.0639 H 0 0 0 0 0 0 -0.7466 2.4487 -1.1018 H 0 0 0 0 0 0 -0.6027 -0.5811 4.1620 H 0 0 0 0 0 0 -0.4327 -2.2519 8.2503 H 0 0 0 0 0 0 -0.8604 -3.5605 7.1680 H 0 0 0 0 0 0 1.1338 -4.3288 8.4059 H 0 0 0 0 0 0 3.2919 -3.6131 7.5718 H 0 0 0 0 0 0 2.8623 -2.2846 5.3702 H 0 0 0 0 0 0 3.4210 -1.2959 6.6997 H 0 0 0 0 0 0 -6.5156 1.9748 3.8987 H 0 0 0 0 0 0 -5.6935 3.1322 4.9171 H 0 0 0 0 0 0 -5.0598 4.5032 3.0443 H 0 0 0 0 0 0 -6.7381 4.1022 2.7662 H 0 0 0 0 0 0 -5.4130 3.8091 0.6614 H 0 0 0 0 0 0 -6.0177 2.2680 1.2174 H 0 0 0 0 0 0 -3.1767 3.3182 1.4098 H 0 0 0 0 0 0 -3.7310 1.8767 0.6046 H 0 0 0 0 0 0 2.2152 0.9880 5.2746 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03864334 > 3_S_6_2_5_4 > 17_R_15_23_19_18 > 23_R_25_17_22_24 > -5.42379 > 7.93249e-05 > 1 > 3_S_6_2_5_4 > 17_R_15_23_19_18 > 23_R_25_17_22_24 > 3_S_6_2_5_4 > 17_R_15_23_19_18 > 23_R_25_17_22_24 > ZINC03864334-439 $$$$ ZINC03866676 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.7841 7.7226 -2.4795 C 0 0 0 0 0 0 2.9439 7.0544 -1.1309 C 0 0 0 0 0 0 3.6850 7.6717 -0.1060 C 0 0 0 0 0 0 3.8010 7.0440 1.1475 C 0 0 0 0 0 0 3.1819 5.7979 1.3857 C 0 0 0 0 0 0 2.4443 5.1599 0.3544 C 0 0 0 0 0 0 2.3347 5.8060 -0.8971 C 0 0 0 0 0 0 1.8100 3.8438 0.5966 C 0 0 0 0 0 0 0.6347 3.3358 0.1529 C 0 0 0 0 0 0 0.2486 1.9706 0.3962 C 0 0 0 0 0 0 -0.9995 1.4894 0.7114 C 0 0 0 0 0 0 -1.0363 0.0700 0.8309 C 0 0 0 0 0 0 0.1811 -0.5097 0.5954 C 0 0 0 0 0 0 1.4247 0.6786 0.3210 S 0 0 0 0 0 0 0.5267 -2.2489 0.5402 S 0 0 0 0 0 0 1.9574 -2.4334 0.8267 O 0 0 0 0 0 0 -0.4986 -2.9185 1.3562 O 0 0 0 0 0 0 0.2532 -2.6926 -1.1165 N 0 0 0 0 0 0 -1.1342 -2.8248 -1.6076 C 0 0 0 0 0 0 -1.5828 -1.5865 -2.4056 C 0 0 0 0 0 0 -0.5994 -1.2685 -3.5355 C 0 0 0 0 0 0 0.8005 -1.0726 -2.9469 C 0 0 0 0 0 0 1.2506 -2.3035 -2.1361 C 0 0 0 0 0 0 -0.4169 4.0971 -0.7439 C 0 0 0 0 0 0 -0.7177 5.2585 -0.3951 O 0 0 0 0 0 0 3.3051 5.1674 2.7618 C 0 0 0 0 0 0 1.7538 7.6244 -2.8247 H 0 0 0 0 0 0 3.0238 8.7843 -2.4276 H 0 0 0 0 0 0 3.4383 7.2509 -3.2124 H 0 0 0 0 0 0 4.1538 8.6298 -0.2716 H 0 0 0 0 0 0 4.3596 7.5314 1.9318 H 0 0 0 0 0 0 1.7707 5.3382 -1.6905 H 0 0 0 0 0 0 2.4121 3.1803 1.1942 H 0 0 0 0 0 0 -1.8792 2.1075 0.8223 H 0 0 0 0 0 0 -1.9415 -0.4774 1.0429 H 0 0 0 0 0 0 -1.1912 -3.7101 -2.2409 H 0 0 0 0 0 0 -1.8137 -3.0030 -0.7736 H 0 0 0 0 0 0 -1.6673 -0.7217 -1.7470 H 0 0 0 0 0 0 -2.5796 -1.7500 -2.8161 H 0 0 0 0 0 0 -0.9123 -0.3648 -4.0604 H 0 0 0 0 0 0 -0.5905 -2.0768 -4.2669 H 0 0 0 0 0 0 0.8014 -0.1821 -2.3184 H 0 0 0 0 0 0 1.5156 -0.8725 -3.7453 H 0 0 0 0 0 0 2.2143 -2.1095 -1.6633 H 0 0 0 0 0 0 1.4044 -3.1488 -2.8067 H 0 0 0 0 0 0 3.9210 4.2697 2.7130 H 0 0 0 0 0 0 3.7567 5.8538 3.4774 H 0 0 0 0 0 0 2.3194 4.8927 3.1395 H 0 0 0 0 0 0 -0.8824 3.4595 -1.7165 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M CHG 1 49 -1 M END > ZINC03866676 > 0.498463 > 8.73987e-05 > 1 > ZINC03866676-440 $$$$ ZINC03867172 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 6.8699 0.7963 2.4855 C 0 0 0 0 0 0 7.1659 1.3524 1.0828 C 0 0 0 0 0 0 6.1102 2.3572 0.5782 C 0 0 1 0 0 0 6.0251 3.1413 1.3319 H 0 0 0 0 0 0 6.5884 3.0185 -0.7391 C 0 0 0 0 0 0 6.8417 2.2771 -1.7132 O 0 0 0 0 0 0 4.8343 1.6627 0.4107 N 0 0 0 0 0 0 3.7194 2.2600 0.2121 C 0 0 0 0 0 0 3.5588 3.7263 0.1833 C 0 0 0 0 0 0 2.3626 4.3130 -0.0310 C 0 0 0 0 0 0 1.2214 3.5662 -0.2382 O 0 0 0 0 0 0 1.2699 2.1886 -0.2073 C 0 0 0 0 0 0 2.4782 1.4831 0.0070 C 0 0 0 0 0 0 2.4623 0.0689 0.0158 C 0 0 0 0 0 0 1.2587 -0.6389 -0.1799 C 0 0 0 0 0 0 0.0595 0.0702 -0.3898 C 0 0 0 0 0 0 0.0688 1.4779 -0.4034 C 0 0 0 0 0 0 1.2651 -2.1530 -0.1774 C 0 0 0 0 0 0 2.2086 5.7767 -0.1443 C 0 0 0 0 0 0 3.2872 6.5989 -0.5319 C 0 0 0 0 0 0 3.1166 7.9917 -0.6192 C 0 0 0 0 0 0 1.8664 8.5882 -0.3193 C 0 0 0 0 0 0 0.7813 7.7683 0.0701 C 0 0 0 0 0 0 0.9629 6.3646 0.1552 C 0 0 0 0 0 0 -0.4137 8.4007 0.3511 O 0 0 0 0 0 0 -1.5255 7.6033 0.7270 C 0 0 0 0 0 0 1.6355 9.9476 -0.3854 O 0 0 0 0 0 0 2.7074 10.7922 -0.7751 C 0 0 0 0 0 0 6.7995 1.6015 3.2164 H 0 0 0 0 0 0 5.9282 0.2476 2.4977 H 0 0 0 0 0 0 7.6577 0.1156 2.8060 H 0 0 0 0 0 0 7.2517 0.5319 0.3686 H 0 0 0 0 0 0 8.1414 1.8407 1.0909 H 0 0 0 0 0 0 4.4436 4.3200 0.3341 H 0 0 0 0 0 0 3.3882 -0.4692 0.1667 H 0 0 0 0 0 0 -0.8684 -0.4594 -0.5479 H 0 0 0 0 0 0 -0.8483 2.0220 -0.5710 H 0 0 0 0 0 0 1.5402 -2.5266 -1.1639 H 0 0 0 0 0 0 1.9876 -2.5325 0.5459 H 0 0 0 0 0 0 0.2844 -2.5511 0.0830 H 0 0 0 0 0 0 4.2518 6.1732 -0.7804 H 0 0 0 0 0 0 3.9704 8.5762 -0.9235 H 0 0 0 0 0 0 0.1572 5.7136 0.4542 H 0 0 0 0 0 0 -1.3295 7.0567 1.6505 H 0 0 0 0 0 0 -2.3862 8.2482 0.9025 H 0 0 0 0 0 0 -1.7962 6.8996 -0.0613 H 0 0 0 0 0 0 3.5435 10.7227 -0.0779 H 0 0 0 0 0 0 3.0542 10.5572 -1.7823 H 0 0 0 0 0 0 2.3661 11.8272 -0.7777 H 0 0 0 0 0 0 6.6523 4.2684 -0.7433 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 2 0 0 0 5 50 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M CHG 1 50 -1 M END > ZINC03867172 > 3_S_7_5_2_4 > 16.5611 > 9.55004e-05 > 1 > 3_S_7_5_2_4 > 3_S_7_5_2_4 > ZINC03867172-441 $$$$ ZINC03867174 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.0766 -8.2281 -2.8039 C 0 0 0 0 0 0 4.5675 -7.5055 -1.5384 C 0 0 0 0 0 0 3.6359 -6.3680 -1.0726 C 0 0 2 0 0 0 3.5045 -5.6918 -1.9186 H 0 0 0 0 0 0 4.3029 -5.5663 0.0736 C 0 0 0 0 0 0 4.6297 -6.1818 1.1114 O 0 0 0 0 0 0 2.3530 -6.9401 -0.6662 N 0 0 0 0 0 0 1.3040 -6.2434 -0.4354 C 0 0 0 0 0 0 1.2282 -4.7796 -0.6034 C 0 0 0 0 0 0 0.0998 -4.0854 -0.3465 C 0 0 0 0 0 0 -1.0476 -4.7132 0.0917 O 0 0 0 0 0 0 -1.0785 -6.0818 0.2566 C 0 0 0 0 0 0 0.0554 -6.8942 0.0161 C 0 0 0 0 0 0 -0.0387 -8.2913 0.2151 C 0 0 0 0 0 0 -1.2467 -8.8776 0.6452 C 0 0 0 0 0 0 -2.3732 -8.0634 0.8757 C 0 0 0 0 0 0 -2.2854 -6.6716 0.6831 C 0 0 0 0 0 0 -1.3250 -10.3748 0.8570 C 0 0 0 0 0 0 0.0406 -2.6128 -0.4317 C 0 0 0 0 0 0 1.2010 -1.8237 -0.2892 C 0 0 0 0 0 0 1.1183 -0.4236 -0.3876 C 0 0 0 0 0 0 -0.1242 0.2129 -0.6320 C 0 0 0 0 0 0 -1.2911 -0.5738 -0.7758 C 0 0 0 0 0 0 -1.1979 -1.9852 -0.6748 C 0 0 0 0 0 0 -2.4747 0.0968 -1.0128 O 0 0 0 0 0 0 -3.6653 -0.6639 -1.1436 C 0 0 0 0 0 0 -0.2711 1.5813 -0.7398 O 0 0 0 0 0 0 0.8841 2.3935 -0.5978 C 0 0 0 0 0 0 3.1116 -8.7048 -2.6321 H 0 0 0 0 0 0 3.9638 -7.5290 -3.6321 H 0 0 0 0 0 0 4.7823 -9.0009 -3.1064 H 0 0 0 0 0 0 5.5603 -7.0936 -1.7249 H 0 0 0 0 0 0 4.6928 -8.2231 -0.7260 H 0 0 0 0 0 0 2.1199 -4.2769 -0.9355 H 0 0 0 0 0 0 0.8311 -8.9098 0.0407 H 0 0 0 0 0 0 -3.3045 -8.4992 1.2059 H 0 0 0 0 0 0 -3.1456 -6.0460 0.8671 H 0 0 0 0 0 0 -1.5309 -10.8775 -0.0880 H 0 0 0 0 0 0 -0.3814 -10.7553 1.2500 H 0 0 0 0 0 0 -2.1126 -10.6313 1.5657 H 0 0 0 0 0 0 2.1637 -2.2783 -0.0889 H 0 0 0 0 0 0 2.0329 0.1352 -0.2677 H 0 0 0 0 0 0 -2.0678 -2.6123 -0.7851 H 0 0 0 0 0 0 -3.8781 -1.2306 -0.2361 H 0 0 0 0 0 0 -4.5043 0.0099 -1.3155 H 0 0 0 0 0 0 -3.6109 -1.3457 -1.9934 H 0 0 0 0 0 0 1.3351 2.2762 0.3886 H 0 0 0 0 0 0 1.6263 2.1688 -1.3651 H 0 0 0 0 0 0 0.6026 3.4404 -0.7086 H 0 0 0 0 0 0 4.4349 -4.3355 -0.1115 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 2 0 0 0 5 50 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M CHG 1 50 -1 M END > ZINC03867174 > 3_R_7_5_2_4 > 16.5601 > 5.39696e-05 > 1 > 3_R_7_5_2_4 > 3_R_7_5_2_4 > ZINC03867174-442 $$$$ ZINC03868838 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -5.9429 6.7593 -3.6923 C 0 0 0 0 0 0 -6.0283 8.0187 -2.7879 C 0 0 2 0 0 0 -7.5122 8.4948 -2.9084 C 0 0 0 0 0 0 -7.7934 9.9707 -2.5546 C 0 0 0 0 0 0 -6.8363 10.9182 -3.2774 C 0 0 0 0 0 0 -5.3873 10.5485 -2.9530 C 0 0 0 0 0 0 -5.0649 9.1028 -3.3846 C 0 0 1 0 0 0 -5.2107 9.1004 -4.4658 H 0 0 0 0 0 0 -3.5760 8.7722 -3.1579 C 0 0 0 0 0 0 -3.2630 8.4867 -1.6852 C 0 0 0 0 0 0 -4.1099 7.3058 -1.1672 C 0 0 2 0 0 0 -3.8648 6.4769 -1.8294 H 0 0 0 0 0 0 -5.6329 7.5641 -1.3272 C 0 0 1 0 0 0 -6.1131 6.5963 -1.1714 H 0 0 0 0 0 0 -6.1565 8.4190 -0.1527 C 0 0 0 0 0 0 -5.8423 7.7849 1.2140 C 0 0 0 0 0 0 -4.3341 7.5511 1.4742 C 0 0 1 0 0 0 -3.7402 6.7629 0.2453 C 0 0 2 0 0 0 -4.2430 5.7965 0.2982 H 0 0 0 0 0 0 -2.2483 6.4496 0.3616 C 0 0 0 0 0 0 -1.6156 5.3019 0.0441 C 0 0 0 0 0 0 -2.2018 4.0927 -0.5844 C 0 0 0 0 0 0 -3.3027 3.9303 -1.1140 O 0 0 0 0 0 0 -1.1011 3.1222 -0.5508 C 0 0 0 0 0 0 -1.0620 1.7790 -0.9620 C 0 0 0 0 0 0 0.1499 1.0717 -0.7883 C 0 0 0 0 0 0 1.2798 1.7084 -0.2154 C 0 0 0 0 0 0 1.2198 3.0623 0.1897 C 0 0 0 0 0 0 0.0095 3.7521 0.0039 C 0 0 0 0 0 0 -0.2807 5.0235 0.3009 N 0 0 0 0 0 0 -3.6416 8.9111 1.7598 C 0 0 0 0 0 0 -4.2364 6.7271 2.7976 C 0 0 0 0 0 0 -3.6861 5.6036 2.7850 O 0 0 0 0 0 0 -6.6303 5.9826 -3.3553 H 0 0 0 0 0 0 -6.1976 6.9839 -4.7281 H 0 0 0 0 0 0 -4.9505 6.3129 -3.7096 H 0 0 0 0 0 0 -7.8431 8.3665 -3.9396 H 0 0 0 0 0 0 -8.1602 7.8436 -2.3204 H 0 0 0 0 0 0 -8.8218 10.2157 -2.8209 H 0 0 0 0 0 0 -7.7230 10.1492 -1.4843 H 0 0 0 0 0 0 -7.0024 10.8677 -4.3540 H 0 0 0 0 0 0 -7.0347 11.9477 -2.9775 H 0 0 0 0 0 0 -4.7207 11.2418 -3.4665 H 0 0 0 0 0 0 -5.1995 10.6900 -1.8905 H 0 0 0 0 0 0 -3.2929 7.9060 -3.7558 H 0 0 0 0 0 0 -2.9498 9.5899 -3.5151 H 0 0 0 0 0 0 -2.2007 8.2650 -1.5882 H 0 0 0 0 0 0 -3.4403 9.3864 -1.1063 H 0 0 0 0 0 0 -7.2398 8.4960 -0.2035 H 0 0 0 0 0 0 -5.7597 9.4299 -0.1892 H 0 0 0 0 0 0 -6.3671 6.8305 1.2870 H 0 0 0 0 0 0 -6.2626 8.4041 2.0080 H 0 0 0 0 0 0 -1.6613 7.2253 0.8217 H 0 0 0 0 0 0 -1.9396 1.3126 -1.3856 H 0 0 0 0 0 0 0.2105 0.0357 -1.0885 H 0 0 0 0 0 0 2.1965 1.1534 -0.0837 H 0 0 0 0 0 0 2.0781 3.5506 0.6264 H 0 0 0 0 0 0 0.1988 5.5164 1.0384 H 0 0 0 0 0 0 -3.7323 9.6189 0.9455 H 0 0 0 0 0 0 -4.0911 9.3975 2.6266 H 0 0 0 0 0 0 -2.5865 8.7904 1.9968 H 0 0 0 0 0 0 -4.7191 7.2525 3.8266 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 M CHG 1 62 -1 M END > ZINC03868838 > 2_S_13_7_3_1 > 7_S_2_9_6_8 > 11_R_18_13_10_12 > 13_R_2_11_15_14 > 17_R_32_18_16_31 > 18_S_17_20_11_19 > 73.9728 > 8.92317e-05 > 1 > 2_S_13_7_3_1 > 7_S_2_9_6_8 > 11_R_18_13_10_12 > 13_R_2_11_15_14 > 17_R_32_18_16_31 > 18_S_17_20_11_19 > 2_S_13_7_3_1 > 7_S_2_9_6_8 > 11_R_18_13_10_12 > 13_R_2_11_15_14 > 17_R_32_18_16_31 > 18_S_17_20_11_19 > ZINC03868838-443 $$$$ ZINC03868841 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 7.7266 -2.3227 4.2305 C 0 0 0 0 0 0 7.1318 -1.0719 3.6191 C 0 0 0 0 0 0 7.6152 0.1976 3.9934 C 0 0 0 0 0 0 7.0487 1.3608 3.4384 C 0 0 0 0 0 0 6.0002 1.2714 2.4961 C 0 0 0 0 0 0 5.5063 -0.0040 2.1425 C 0 0 0 0 0 0 6.0717 -1.1689 2.6958 C 0 0 0 0 0 0 5.4618 2.4000 1.9710 N 0 0 0 0 0 0 4.4502 3.2107 2.4773 C 0 0 0 0 0 0 4.1374 4.2527 1.7929 N 0 0 0 0 0 0 4.9835 4.2534 0.6424 C 0 0 0 0 0 0 4.9569 5.1969 -0.2241 N 0 0 0 0 0 0 5.7769 5.2758 -1.3492 C 0 0 0 0 0 0 5.3370 4.7744 -2.5924 C 0 0 0 0 0 0 6.1460 4.8978 -3.7383 C 0 0 0 0 0 0 7.3896 5.5527 -3.6570 C 0 0 0 0 0 0 7.8161 6.1019 -2.4308 C 0 0 0 0 0 0 7.0002 5.9770 -1.2875 C 0 0 0 0 0 0 9.1371 6.8363 -2.3393 C 0 0 0 0 0 0 5.8551 2.9803 0.6771 C 0 0 0 0 0 0 5.5492 2.0082 -0.4928 C 0 0 0 0 0 0 6.8963 1.4049 -0.8971 C 0 0 0 0 0 0 7.8910 2.5399 -0.6651 C 0 0 0 0 0 0 7.3875 3.2450 0.6012 C 0 0 0 0 0 0 3.7413 2.6367 4.0527 S 0 0 0 0 0 0 2.5099 3.9330 4.3827 C 0 0 0 0 0 0 1.7465 3.8604 5.7006 C 0 0 0 0 0 0 2.3759 3.4925 6.7170 O 0 0 0 0 0 0 7.1989 -2.5746 5.1509 H 0 0 0 0 0 0 7.6474 -3.1674 3.5458 H 0 0 0 0 0 0 8.7807 -2.1767 4.4671 H 0 0 0 0 0 0 8.4099 0.2887 4.7192 H 0 0 0 0 0 0 7.4109 2.3301 3.7493 H 0 0 0 0 0 0 4.6735 -0.0972 1.4630 H 0 0 0 0 0 0 5.6737 -2.1344 2.4204 H 0 0 0 0 0 0 4.3724 4.2938 -2.6667 H 0 0 0 0 0 0 5.8047 4.4983 -4.6815 H 0 0 0 0 0 0 8.0024 5.6476 -4.5416 H 0 0 0 0 0 0 7.3106 6.4191 -0.3516 H 0 0 0 0 0 0 9.6139 6.6508 -1.3764 H 0 0 0 0 0 0 9.8222 6.5123 -3.1229 H 0 0 0 0 0 0 8.9765 7.9096 -2.4425 H 0 0 0 0 0 0 4.8004 1.2567 -0.2514 H 0 0 0 0 0 0 5.1430 2.5380 -1.3483 H 0 0 0 0 0 0 6.9022 1.0451 -1.9263 H 0 0 0 0 0 0 7.1377 0.5632 -0.2464 H 0 0 0 0 0 0 7.8629 3.2273 -1.5110 H 0 0 0 0 0 0 8.9168 2.1845 -0.5650 H 0 0 0 0 0 0 7.6453 4.3014 0.6191 H 0 0 0 0 0 0 7.9133 2.8217 1.4527 H 0 0 0 0 0 0 1.7886 3.9366 3.5662 H 0 0 0 0 0 0 3.0116 4.8991 4.3595 H 0 0 0 0 0 0 0.5411 4.1924 5.6771 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC03868841 > 46.1245 > 0.000147632 > 1 > ZINC03868841-444 $$$$ ZINC03868920 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.4952 -12.5920 3.2619 C 0 0 0 0 0 0 2.1376 -11.9757 3.6550 C 0 0 0 0 0 0 2.3123 -11.3106 5.0380 C 0 0 0 0 0 0 1.0897 -13.0964 3.8049 C 0 0 0 0 0 0 1.6834 -10.9877 2.5635 C 0 0 0 0 0 0 1.4176 -9.6303 2.8367 C 0 0 0 0 0 0 1.0089 -8.7504 1.8173 C 0 0 0 0 0 0 0.8905 -9.2189 0.4802 C 0 0 0 0 0 0 1.0805 -10.6004 0.1853 C 0 0 0 0 0 0 1.4958 -11.4492 1.2431 C 0 0 0 0 0 0 0.8251 -11.1884 -1.2308 C 0 0 0 0 0 0 0.9817 -12.7276 -1.2858 C 0 0 0 0 0 0 -0.6211 -10.8905 -1.6830 C 0 0 0 0 0 0 1.8209 -10.6171 -2.2594 C 0 0 0 0 0 0 0.5684 -8.3321 -0.5201 O 0 0 0 0 0 0 1.6383 -7.4661 -0.8971 C 0 0 0 0 0 0 0.6731 -7.3738 2.1994 C 0 0 0 0 0 0 1.2251 -6.5267 3.1572 C 0 0 0 0 0 0 0.5185 -5.3146 3.1104 N 0 0 0 0 0 0 0.4941 -4.0769 3.6814 C 0 0 0 0 0 0 -0.4671 -3.2347 3.1683 C 0 0 0 0 0 0 -1.3751 -4.0967 1.9301 S 0 0 0 0 0 0 -0.4113 -5.5401 2.1430 C 0 0 0 0 0 0 -0.7267 -1.7962 3.4616 C 0 0 0 0 0 0 -0.3078 -0.9804 2.2488 C 0 0 0 0 0 0 -1.0875 -0.9983 1.2731 O 0 0 0 0 0 0 4.2541 -11.8201 3.1280 H 0 0 0 0 0 0 3.8586 -13.2779 4.0279 H 0 0 0 0 0 0 3.4404 -13.1580 2.3321 H 0 0 0 0 0 0 1.3761 -10.8898 5.4067 H 0 0 0 0 0 0 2.6456 -12.0336 5.7836 H 0 0 0 0 0 0 3.0591 -10.5162 5.0129 H 0 0 0 0 0 0 0.9669 -13.6735 2.8884 H 0 0 0 0 0 0 1.3696 -13.8017 4.5882 H 0 0 0 0 0 0 0.1122 -12.6892 4.0657 H 0 0 0 0 0 0 1.5020 -9.2448 3.8397 H 0 0 0 0 0 0 1.6761 -12.4957 1.0661 H 0 0 0 0 0 0 0.2983 -13.2298 -0.5996 H 0 0 0 0 0 0 0.7635 -13.1149 -2.2819 H 0 0 0 0 0 0 1.9990 -13.0425 -1.0497 H 0 0 0 0 0 0 -0.8199 -9.8269 -1.7984 H 0 0 0 0 0 0 -0.8378 -11.3489 -2.6485 H 0 0 0 0 0 0 -1.3446 -11.2823 -0.9673 H 0 0 0 0 0 0 2.8515 -10.7425 -1.9256 H 0 0 0 0 0 0 1.7270 -11.1187 -3.2233 H 0 0 0 0 0 0 1.6580 -9.5618 -2.4575 H 0 0 0 0 0 0 1.7406 -6.6205 -0.2178 H 0 0 0 0 0 0 2.5951 -7.9902 -0.9320 H 0 0 0 0 0 0 1.4446 -7.0638 -1.8916 H 0 0 0 0 0 0 2.0557 -6.6676 3.8354 H 0 0 0 0 0 0 1.2215 -3.7729 4.4223 H 0 0 0 0 0 0 -0.1706 -1.4599 4.3362 H 0 0 0 0 0 0 -1.7846 -1.6229 3.6565 H 0 0 0 0 0 0 0.8314 -0.4743 2.2868 O 0 5 0 0 0 0 -0.3822 -6.7329 1.5729 N 0 3 0 0 0 0 -0.9367 -7.0865 0.8011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 55 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 54 -1 55 1 M END > ZINC03868920 > -8.72432 > 8.88605e-05 > 1 > ZINC03868920-445 $$$$ ZINC03868921 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 5.4378 1.9090 1.5599 C 0 0 0 0 0 0 4.1050 1.1934 1.3334 C 0 0 0 0 0 0 3.4187 1.8484 0.2677 O 0 0 0 0 0 0 2.1479 1.3756 0.0371 C 0 0 0 0 0 0 1.9762 0.1142 -0.5972 C 0 0 0 0 0 0 0.6846 -0.4192 -0.7628 C 0 0 0 0 0 0 -0.4566 0.2924 -0.3404 C 0 0 0 0 0 0 -0.2708 1.5745 0.2193 C 0 0 0 0 0 0 1.0106 2.1560 0.3976 C 0 0 0 0 0 0 1.1370 3.6088 0.9365 C 0 0 0 0 0 0 -0.2323 4.3027 1.1371 C 0 0 0 0 0 0 1.8401 3.6390 2.3072 C 0 0 0 0 0 0 1.9166 4.4861 -0.0672 C 0 0 0 0 0 0 -1.8838 -0.2647 -0.5036 C 0 0 0 0 0 0 -2.6942 0.6586 -1.4347 C 0 0 0 0 0 0 -1.9129 -1.6843 -1.1115 C 0 0 0 0 0 0 -2.5721 -0.3361 0.8743 C 0 0 0 0 0 0 3.1037 -0.6498 -1.1458 C 0 0 0 0 0 0 3.3182 -2.0220 -1.2527 C 0 0 0 0 0 0 4.5560 -2.2111 -1.8876 N 0 0 0 0 0 0 5.3891 -3.2013 -2.3169 C 0 0 0 0 0 0 6.5357 -2.7512 -2.9333 C 0 0 0 0 0 0 6.5246 -0.9894 -2.9328 S 0 0 0 0 0 0 4.9768 -0.9385 -2.1213 C 0 0 0 0 0 0 7.6304 -3.5238 -3.5897 C 0 0 0 0 0 0 7.6276 -3.2044 -5.0764 C 0 0 0 0 0 0 8.1469 -2.1188 -5.4106 O 0 0 0 0 0 0 6.0637 1.8689 0.6685 H 0 0 0 0 0 0 5.2827 2.9583 1.8120 H 0 0 0 0 0 0 5.9927 1.4494 2.3781 H 0 0 0 0 0 0 3.5071 1.2088 2.2458 H 0 0 0 0 0 0 4.2946 0.1450 1.1059 H 0 0 0 0 0 0 0.5863 -1.3780 -1.2455 H 0 0 0 0 0 0 -1.1600 2.1126 0.5000 H 0 0 0 0 0 0 -0.8393 3.7971 1.8892 H 0 0 0 0 0 0 -0.1117 5.3312 1.4799 H 0 0 0 0 0 0 -0.8034 4.3490 0.2087 H 0 0 0 0 0 0 2.8921 3.3805 2.2395 H 0 0 0 0 0 0 1.8076 4.6360 2.7479 H 0 0 0 0 0 0 1.3664 2.9548 3.0120 H 0 0 0 0 0 0 1.4398 4.4780 -1.0480 H 0 0 0 0 0 0 1.9620 5.5242 0.2637 H 0 0 0 0 0 0 2.9468 4.1631 -0.2032 H 0 0 0 0 0 0 -2.2215 0.7430 -2.4141 H 0 0 0 0 0 0 -3.7047 0.2794 -1.5916 H 0 0 0 0 0 0 -2.7929 1.6674 -1.0341 H 0 0 0 0 0 0 -1.3706 -2.4003 -0.4930 H 0 0 0 0 0 0 -2.9353 -2.0541 -1.2003 H 0 0 0 0 0 0 -1.4853 -1.7047 -2.1147 H 0 0 0 0 0 0 -2.6721 0.6444 1.3396 H 0 0 0 0 0 0 -3.5772 -0.7522 0.7964 H 0 0 0 0 0 0 -2.0097 -0.9673 1.5632 H 0 0 0 0 0 0 2.7111 -2.8615 -0.9426 H 0 0 0 0 0 0 5.1293 -4.2473 -2.2260 H 0 0 0 0 0 0 8.6000 -3.2537 -3.1724 H 0 0 0 0 0 0 7.5000 -4.5965 -3.4508 H 0 0 0 0 0 0 7.0006 -3.9919 -5.8124 O 0 5 0 0 0 0 4.1682 0.0265 -1.7172 N 0 3 0 0 0 0 4.2885 1.0312 -1.7799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 19 2 0 0 0 18 58 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 58 2 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 57 -1 58 1 M END > ZINC03868921 > -10.8884 > 7.9905e-05 > 1 > ZINC03868921-446 $$$$ ZINC03868922 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.3756 -1.2539 7.4784 C 0 0 0 0 0 0 2.7635 -0.8256 6.1310 C 0 0 0 0 0 0 1.4871 0.0680 6.1834 C 0 0 0 0 0 0 1.8156 1.3762 6.9365 C 0 0 0 0 0 0 0.3688 -0.6901 6.9325 C 0 0 0 0 0 0 0.9773 0.4277 4.7707 C 0 0 0 0 0 0 1.6097 -0.0188 3.5875 C 0 0 0 0 0 0 1.1068 0.3354 2.3227 C 0 0 0 0 0 0 -0.0461 1.1487 2.1923 C 0 0 0 0 0 0 -0.6939 1.6067 3.3701 C 0 0 0 0 0 0 -0.1731 1.2382 4.6314 C 0 0 0 0 0 0 -1.9097 2.4446 3.3260 C 0 0 0 0 0 0 -2.8719 2.5363 2.3481 C 0 0 0 0 0 0 -3.7987 3.4595 2.7963 N 0 0 0 0 0 0 -4.9532 4.0102 2.3389 C 0 0 0 0 0 0 -5.5447 4.9154 3.1813 C 0 0 0 0 0 0 -4.5231 5.0326 4.6049 S 0 0 0 0 0 0 -3.3379 3.8613 4.0309 C 0 0 0 0 0 0 -2.2217 3.2933 4.3973 N 0 0 0 0 0 0 -6.8053 5.7278 3.0198 C 0 0 0 0 0 0 -7.9451 5.0140 2.2778 C 0 0 0 0 0 0 -7.7047 4.5710 1.1308 O 0 0 0 0 0 0 -0.5581 1.5233 0.9651 O 0 0 0 0 0 0 0.0717 1.0646 -0.2204 C 0 0 0 0 0 0 -0.7124 1.6124 -1.4140 C 0 0 0 0 0 0 3.6974 -0.4008 8.0742 H 0 0 0 0 0 0 2.6836 -1.8467 8.0751 H 0 0 0 0 0 0 4.2573 -1.8723 7.3098 H 0 0 0 0 0 0 2.5404 -1.7363 5.5734 H 0 0 0 0 0 0 3.5427 -0.3044 5.5731 H 0 0 0 0 0 0 0.9539 2.0402 7.0019 H 0 0 0 0 0 0 2.1340 1.1934 7.9616 H 0 0 0 0 0 0 2.6097 1.9292 6.4339 H 0 0 0 0 0 0 0.1212 -1.6239 6.4268 H 0 0 0 0 0 0 0.6481 -0.9301 7.9572 H 0 0 0 0 0 0 -0.5495 -0.1070 6.9986 H 0 0 0 0 0 0 2.4905 -0.6394 3.6119 H 0 0 0 0 0 0 1.6348 -0.0343 1.4586 H 0 0 0 0 0 0 -0.6846 1.5914 5.5136 H 0 0 0 0 0 0 -2.9817 2.0485 1.3939 H 0 0 0 0 0 0 -5.3715 3.7233 1.3820 H 0 0 0 0 0 0 -7.1751 6.0351 3.9979 H 0 0 0 0 0 0 -6.5839 6.6430 2.4729 H 0 0 0 0 0 0 0.0760 -0.0259 -0.2537 H 0 0 0 0 0 0 1.1032 1.4172 -0.2651 H 0 0 0 0 0 0 -0.7275 2.7025 -1.4013 H 0 0 0 0 0 0 -0.2685 1.2920 -2.3562 H 0 0 0 0 0 0 -1.7457 1.2654 -1.3928 H 0 0 0 0 0 0 -9.0490 4.9487 2.8606 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 39 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M CHG 1 49 -1 M END > ZINC03868922 > 23.728 > 7.69066e-05 > 1 > ZINC03868922-447 $$$$ ZINC03868922 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.3504 -1.2435 7.4788 C 0 0 0 0 0 0 2.7393 -0.8171 6.1303 C 0 0 0 0 0 0 1.4857 0.1084 6.1791 C 0 0 0 0 0 0 1.8561 1.4217 6.9032 C 0 0 0 0 0 0 0.3594 -0.6086 6.9567 C 0 0 0 0 0 0 0.9679 0.4545 4.7648 C 0 0 0 0 0 0 1.5937 -0.0135 3.5851 C 0 0 0 0 0 0 1.0982 0.3324 2.3150 C 0 0 0 0 0 0 -0.0452 1.1552 2.1795 C 0 0 0 0 0 0 -0.6865 1.6264 3.3506 C 0 0 0 0 0 0 -0.1735 1.2767 4.6203 C 0 0 0 0 0 0 -1.8812 2.4763 3.2608 C 0 0 0 0 0 0 -2.2420 3.4529 2.3362 C 0 0 0 0 0 0 -3.5025 3.9477 2.7017 N 0 0 0 0 0 0 -4.4486 4.8455 2.3033 C 0 0 0 0 0 0 -5.5744 4.8742 3.0968 C 0 0 0 0 0 0 -5.3720 3.7086 4.4038 S 0 0 0 0 0 0 -3.7977 3.2266 3.8162 C 0 0 0 0 0 0 -6.8310 5.6668 2.9425 C 0 0 0 0 0 0 -8.0139 4.7131 2.8619 C 0 0 0 0 0 0 -8.4445 4.2711 3.9478 O 0 0 0 0 0 0 -0.5726 1.5234 0.9578 O 0 0 0 0 0 0 -0.0369 0.9405 -0.2223 C 0 0 0 0 0 0 -0.8578 1.4363 -1.4139 C 0 0 0 0 0 0 3.6945 -0.3927 8.0653 H 0 0 0 0 0 0 2.6529 -1.8188 8.0863 H 0 0 0 0 0 0 4.2190 -1.8808 7.3111 H 0 0 0 0 0 0 2.4923 -1.7305 5.5869 H 0 0 0 0 0 0 3.5296 -0.3241 5.5622 H 0 0 0 0 0 0 1.0155 2.1112 6.9698 H 0 0 0 0 0 0 2.1842 1.2472 7.9271 H 0 0 0 0 0 0 2.6617 1.9420 6.3839 H 0 0 0 0 0 0 0.0867 -1.5482 6.4746 H 0 0 0 0 0 0 0.6507 -0.8377 7.9811 H 0 0 0 0 0 0 -0.5445 -0.0060 7.0303 H 0 0 0 0 0 0 2.4689 -0.6434 3.6152 H 0 0 0 0 0 0 1.6235 -0.0519 1.4541 H 0 0 0 0 0 0 -0.6542 1.6619 5.5056 H 0 0 0 0 0 0 -1.7204 3.8050 1.4560 H 0 0 0 0 0 0 -4.3284 5.4368 1.4061 H 0 0 0 0 0 0 -6.9734 6.3346 3.7916 H 0 0 0 0 0 0 -6.8054 6.2808 2.0429 H 0 0 0 0 0 0 -0.0887 -0.1484 -0.1699 H 0 0 0 0 0 0 1.0073 1.2294 -0.3512 H 0 0 0 0 0 0 -0.8094 2.5217 -1.5009 H 0 0 0 0 0 0 -0.4873 1.0100 -2.3464 H 0 0 0 0 0 0 -1.9059 1.1532 -1.3118 H 0 0 0 0 0 0 -8.3666 4.3595 1.7194 O 0 5 0 0 0 0 -2.8927 2.3402 4.1997 N 0 3 0 0 0 0 -2.9548 1.6812 4.9642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 49 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 49 50 1 0 0 0 M CHG 2 48 -1 49 1 M END > ZINC03868922 > -11.6477 > 8.98819e-05 > 1 > ZINC03868922-448 $$$$ ZINC03868923 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.3727 3.6144 7.9111 C 0 0 0 0 0 0 1.0982 2.4455 6.9542 C 0 0 0 0 0 0 1.8042 2.5766 5.5883 C 0 0 1 0 0 0 1.6024 3.5797 5.2130 H 0 0 0 0 0 0 3.3345 2.4570 5.7011 C 0 0 0 0 0 0 1.2463 1.5655 4.5864 C 0 0 0 0 0 0 1.4382 0.1871 4.8199 C 0 0 0 0 0 0 0.9529 -0.7755 3.9145 C 0 0 0 0 0 0 0.2769 -0.3488 2.7535 C 0 0 0 0 0 0 0.0742 1.0241 2.4965 C 0 0 0 0 0 0 0.5437 1.9846 3.4282 C 0 0 0 0 0 0 0.3410 3.3201 3.1957 O 0 0 0 0 0 0 -0.8700 3.8129 3.7498 C 0 0 0 0 0 0 -0.6395 1.4462 1.2119 C 0 0 1 0 0 0 -0.6564 2.5351 1.1699 H 0 0 0 0 0 0 0.1372 0.9784 -0.0319 C 0 0 0 0 0 0 -2.1052 0.9634 1.2114 C 0 0 0 0 0 0 -2.9705 1.6049 0.1172 C 0 0 0 0 0 0 1.1635 -2.1972 4.1846 C 0 0 0 0 0 0 2.2228 -2.8584 4.7995 C 0 0 0 0 0 0 1.9099 -4.2260 4.8301 N 0 0 0 0 0 0 2.4106 -5.4212 5.2546 C 0 0 0 0 0 0 1.5832 -6.4977 5.0229 C 0 0 0 0 0 0 0.1287 -5.9281 4.2083 S 0 0 0 0 0 0 0.6879 -4.2715 4.2335 C 0 0 0 0 0 0 1.7462 -7.9282 5.4153 C 0 0 0 0 0 0 0.6367 -8.2937 6.3893 C 0 0 0 0 0 0 -0.4819 -8.5358 5.8890 O 0 0 0 0 0 0 2.4228 3.6637 8.1985 H 0 0 0 0 0 0 1.1022 4.5689 7.4585 H 0 0 0 0 0 0 0.7907 3.5078 8.8270 H 0 0 0 0 0 0 0.0209 2.3996 6.7886 H 0 0 0 0 0 0 1.3674 1.5048 7.4355 H 0 0 0 0 0 0 3.6411 1.5005 6.1231 H 0 0 0 0 0 0 3.8012 2.5539 4.7201 H 0 0 0 0 0 0 3.7508 3.2429 6.3307 H 0 0 0 0 0 0 1.9580 -0.1302 5.7115 H 0 0 0 0 0 0 -0.0753 -1.0726 2.0346 H 0 0 0 0 0 0 -0.9658 4.8758 3.5289 H 0 0 0 0 0 0 -1.7379 3.3043 3.3290 H 0 0 0 0 0 0 -0.8919 3.6933 4.8334 H 0 0 0 0 0 0 0.1667 -0.1076 -0.1143 H 0 0 0 0 0 0 1.1664 1.3376 0.0003 H 0 0 0 0 0 0 -0.3062 1.3660 -0.9488 H 0 0 0 0 0 0 -2.1506 -0.1224 1.1263 H 0 0 0 0 0 0 -2.5547 1.2095 2.1745 H 0 0 0 0 0 0 -2.6349 1.3238 -0.8809 H 0 0 0 0 0 0 -4.0096 1.2882 0.2111 H 0 0 0 0 0 0 -2.9512 2.6931 0.1843 H 0 0 0 0 0 0 3.1482 -2.4821 5.2143 H 0 0 0 0 0 0 3.3519 -5.4914 5.7829 H 0 0 0 0 0 0 1.6811 -8.5795 4.5442 H 0 0 0 0 0 0 2.7124 -8.1047 5.8868 H 0 0 0 0 0 0 0.9068 -8.1921 7.6023 O 0 5 0 0 0 0 0.1869 -3.1143 3.8319 N 0 3 0 0 0 0 -0.7177 -2.9393 3.4144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 55 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 54 -1 55 1 M END > ZINC03868923 > 3_R_6_2_5_4 > 14_S_10_17_16_15 > -10.7485 > 8.58913e-05 > 1 > 3_R_6_2_5_4 > 14_S_10_17_16_15 > 3_R_6_2_5_4 > 14_S_10_17_16_15 > ZINC03868923-449 $$$$ ZINC03868924 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.2479 -12.0125 -2.5199 C 0 0 0 0 0 0 1.8720 -10.8849 -1.5481 C 0 0 0 0 0 0 0.6717 -11.2192 -0.6376 C 0 0 2 0 0 0 0.8553 -12.2032 -0.2065 H 0 0 0 0 0 0 -0.6496 -11.3306 -1.4190 C 0 0 0 0 0 0 0.5526 -10.2076 0.5027 C 0 0 0 0 0 0 0.2527 -8.8617 0.2016 C 0 0 0 0 0 0 0.1077 -7.9058 1.2274 C 0 0 0 0 0 0 0.2561 -8.3088 2.5680 C 0 0 0 0 0 0 0.5601 -9.6476 2.8946 C 0 0 0 0 0 0 0.7271 -10.5974 1.8550 C 0 0 0 0 0 0 1.0310 -11.8988 2.1591 O 0 0 0 0 0 0 2.4266 -12.1560 2.2095 C 0 0 0 0 0 0 0.6930 -10.0446 4.3652 C 0 0 1 0 0 0 0.9060 -11.1120 4.4161 H 0 0 0 0 0 0 1.8774 -9.3168 5.0258 C 0 0 0 0 0 0 -0.6346 -9.8225 5.1204 C 0 0 0 0 0 0 -0.6735 -10.4648 6.5146 C 0 0 0 0 0 0 -0.2027 -6.5105 0.9190 C 0 0 0 0 0 0 -0.9703 -5.5762 1.6085 C 0 0 0 0 0 0 -0.9199 -4.3716 0.8903 N 0 0 0 0 0 0 -1.3760 -3.0874 0.9364 C 0 0 0 0 0 0 -0.9417 -2.2932 -0.1017 C 0 0 0 0 0 0 0.0669 -3.2631 -1.1722 S 0 0 0 0 0 0 -0.1242 -4.6823 -0.1687 C 0 0 0 0 0 0 -1.1572 -0.8365 -0.3432 C 0 0 0 0 0 0 0.1889 -0.1308 -0.2863 C 0 0 0 0 0 0 0.9028 -0.2166 -1.3076 O 0 0 0 0 0 0 1.4558 -12.2039 -3.2436 H 0 0 0 0 0 0 3.1457 -11.7545 -3.0824 H 0 0 0 0 0 0 2.4494 -12.9429 -1.9880 H 0 0 0 0 0 0 1.6859 -9.9665 -2.1051 H 0 0 0 0 0 0 2.7421 -10.6859 -0.9207 H 0 0 0 0 0 0 -1.4747 -11.5684 -0.7466 H 0 0 0 0 0 0 -0.9000 -10.4059 -1.9381 H 0 0 0 0 0 0 -0.6075 -12.1249 -2.1638 H 0 0 0 0 0 0 0.1123 -8.5756 -0.8295 H 0 0 0 0 0 0 0.1440 -7.5842 3.3606 H 0 0 0 0 0 0 2.9014 -11.9723 1.2453 H 0 0 0 0 0 0 2.9204 -11.5381 2.9601 H 0 0 0 0 0 0 2.5956 -13.2002 2.4719 H 0 0 0 0 0 0 2.0455 -9.6677 6.0435 H 0 0 0 0 0 0 2.7993 -9.4931 4.4711 H 0 0 0 0 0 0 1.7196 -8.2394 5.0707 H 0 0 0 0 0 0 -0.8580 -8.7586 5.2014 H 0 0 0 0 0 0 -1.4443 -10.2581 4.5326 H 0 0 0 0 0 0 -1.6585 -10.3462 6.9667 H 0 0 0 0 0 0 -0.4620 -11.5334 6.4640 H 0 0 0 0 0 0 0.0504 -10.0098 7.1904 H 0 0 0 0 0 0 -1.5300 -5.6602 2.5302 H 0 0 0 0 0 0 -1.9764 -2.7232 1.7592 H 0 0 0 0 0 0 -1.8233 -0.4029 0.4020 H 0 0 0 0 0 0 -1.6042 -0.6673 -1.3224 H 0 0 0 0 0 0 0.5142 0.3570 0.8142 O 0 5 0 0 0 0 0.3359 -5.9224 -0.2138 N 0 3 0 0 0 0 0.9721 -6.3258 -0.8889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 55 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 54 -1 55 1 M END > ZINC03868924 > 3_S_6_2_5_4 > 14_S_10_17_16_15 > -10.6615 > 6.19116e-05 > 1 > 3_S_6_2_5_4 > 14_S_10_17_16_15 > 3_S_6_2_5_4 > 14_S_10_17_16_15 > ZINC03868924-450 $$$$ ZINC03868925 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.5318 -12.5388 -2.4280 C 0 0 0 0 0 0 -0.5295 -11.3493 -1.4569 C 0 0 0 0 0 0 0.7778 -11.2020 -0.6498 C 0 0 1 0 0 0 0.9909 -12.1808 -0.2206 H 0 0 0 0 0 0 1.9803 -10.8280 -1.5347 C 0 0 0 0 0 0 0.6069 -10.2000 0.4924 C 0 0 0 0 0 0 0.3014 -8.8557 0.1898 C 0 0 0 0 0 0 0.1082 -7.9088 1.2160 C 0 0 0 0 0 0 0.2114 -8.3197 2.5584 C 0 0 0 0 0 0 0.5159 -9.6579 2.8868 C 0 0 0 0 0 0 0.7338 -10.5979 1.8477 C 0 0 0 0 0 0 1.0407 -11.8984 2.1530 O 0 0 0 0 0 0 2.4357 -12.1370 2.2697 C 0 0 0 0 0 0 0.6001 -10.0641 4.3583 C 0 0 2 0 0 0 0.7909 -11.1358 4.4088 H 0 0 0 0 0 0 -0.7421 -9.8302 5.0745 C 0 0 0 0 0 0 1.7765 -9.3530 5.0596 C 0 0 0 0 0 0 2.1220 -9.9340 6.4381 C 0 0 0 0 0 0 -0.2058 -6.5148 0.9056 C 0 0 0 0 0 0 -1.0100 -5.5942 1.5712 C 0 0 0 0 0 0 -0.9453 -4.3838 0.8640 N 0 0 0 0 0 0 -1.4173 -3.1050 0.9012 C 0 0 0 0 0 0 -0.9520 -2.2985 -0.1137 C 0 0 0 0 0 0 0.1083 -3.2493 -1.1508 S 0 0 0 0 0 0 -0.1057 -4.6779 -0.1655 C 0 0 0 0 0 0 -1.1743 -0.8425 -0.3533 C 0 0 0 0 0 0 0.1605 -0.1225 -0.2387 C 0 0 0 0 0 0 0.9148 -0.1930 -1.2318 O 0 0 0 0 0 0 0.2087 -12.4184 -3.2183 H 0 0 0 0 0 0 -0.3214 -13.4742 -1.9084 H 0 0 0 0 0 0 -1.5051 -12.6423 -2.9085 H 0 0 0 0 0 0 -1.3541 -11.4926 -0.7565 H 0 0 0 0 0 0 -0.7525 -10.4318 -2.0017 H 0 0 0 0 0 0 2.8867 -10.7319 -0.9364 H 0 0 0 0 0 0 2.1750 -11.5919 -2.2871 H 0 0 0 0 0 0 1.8246 -9.8843 -2.0564 H 0 0 0 0 0 0 0.1943 -8.5641 -0.8438 H 0 0 0 0 0 0 0.0637 -7.6017 3.3512 H 0 0 0 0 0 0 2.6078 -13.1888 2.4973 H 0 0 0 0 0 0 2.9596 -11.9050 1.3419 H 0 0 0 0 0 0 2.8768 -11.5447 3.0719 H 0 0 0 0 0 0 -1.5505 -10.3452 4.5542 H 0 0 0 0 0 0 -0.7230 -10.2155 6.0936 H 0 0 0 0 0 0 -0.9999 -8.7730 5.1275 H 0 0 0 0 0 0 2.6640 -9.4417 4.4314 H 0 0 0 0 0 0 1.5792 -8.2844 5.1495 H 0 0 0 0 0 0 2.3349 -11.0017 6.3761 H 0 0 0 0 0 0 3.0048 -9.4460 6.8520 H 0 0 0 0 0 0 1.3099 -9.7936 7.1513 H 0 0 0 0 0 0 -1.6041 -5.6912 2.4699 H 0 0 0 0 0 0 -2.0533 -2.7535 1.7025 H 0 0 0 0 0 0 -1.8739 -0.4218 0.3683 H 0 0 0 0 0 0 -1.5846 -0.6709 -1.3480 H 0 0 0 0 0 0 0.4369 0.3607 0.8770 O 0 5 0 0 0 0 0.3697 -5.9125 -0.2013 N 0 3 0 0 0 0 1.0362 -6.3040 -0.8538 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 55 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 54 -1 55 1 M END > ZINC03868925 > 3_R_6_2_5_4 > 14_R_10_17_16_15 > -10.6793 > 9.01277e-05 > 1 > 3_R_6_2_5_4 > 14_R_10_17_16_15 > 3_R_6_2_5_4 > 14_R_10_17_16_15 > ZINC03868925-451 $$$$ ZINC03868926 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.9702 1.6053 0.1166 C 0 0 0 0 0 0 -2.1053 0.9637 1.2110 C 0 0 0 0 0 0 -0.6396 1.4464 1.2120 C 0 0 2 0 0 0 -0.6564 2.5353 1.1701 H 0 0 0 0 0 0 0.1375 0.9787 -0.0316 C 0 0 0 0 0 0 0.0737 1.0241 2.4968 C 0 0 0 0 0 0 0.2762 -0.3489 2.7537 C 0 0 0 0 0 0 0.9519 -0.7757 3.9149 C 0 0 0 0 0 0 1.4370 0.1867 4.8205 C 0 0 0 0 0 0 1.2453 1.5652 4.5871 C 0 0 0 0 0 0 0.5430 1.9845 3.4287 C 0 0 0 0 0 0 0.3404 3.3200 3.1964 O 0 0 0 0 0 0 -0.8707 3.8129 3.7502 C 0 0 0 0 0 0 1.8029 2.5762 5.5892 C 0 0 2 0 0 0 1.6013 3.5793 5.2140 H 0 0 0 0 0 0 3.3332 2.4564 5.7025 C 0 0 0 0 0 0 1.0965 2.4449 6.9550 C 0 0 0 0 0 0 1.3709 3.6137 7.9121 C 0 0 0 0 0 0 1.1623 -2.1974 4.1849 C 0 0 0 0 0 0 2.2214 -2.8588 4.8000 C 0 0 0 0 0 0 1.9083 -4.2264 4.8303 N 0 0 0 0 0 0 2.4088 -5.4217 5.2549 C 0 0 0 0 0 0 1.5814 -6.4981 5.0228 C 0 0 0 0 0 0 0.1272 -5.9283 4.2078 S 0 0 0 0 0 0 0.6865 -4.2718 4.2335 C 0 0 0 0 0 0 1.7443 -7.9286 5.4151 C 0 0 0 0 0 0 0.6344 -8.2942 6.3887 C 0 0 0 0 0 0 -0.4840 -8.5362 5.8880 O 0 0 0 0 0 0 -2.6343 1.3243 -0.8814 H 0 0 0 0 0 0 -4.0094 1.2887 0.2101 H 0 0 0 0 0 0 -2.9509 2.6936 0.1838 H 0 0 0 0 0 0 -2.1508 -0.1221 1.1258 H 0 0 0 0 0 0 -2.5551 1.2097 2.1740 H 0 0 0 0 0 0 0.1669 -0.1073 -0.1141 H 0 0 0 0 0 0 1.1667 1.3378 0.0010 H 0 0 0 0 0 0 -0.3056 1.3664 -0.9485 H 0 0 0 0 0 0 -0.0758 -1.0725 2.0346 H 0 0 0 0 0 0 1.9565 -0.1307 5.7122 H 0 0 0 0 0 0 -0.9663 4.8758 3.5294 H 0 0 0 0 0 0 -1.7385 3.3043 3.3291 H 0 0 0 0 0 0 -0.8929 3.6931 4.8337 H 0 0 0 0 0 0 3.6396 1.4998 6.1245 H 0 0 0 0 0 0 3.8001 2.5534 4.7217 H 0 0 0 0 0 0 3.7494 3.2422 6.3324 H 0 0 0 0 0 0 0.0192 2.3992 6.7891 H 0 0 0 0 0 0 1.3655 1.5042 7.4363 H 0 0 0 0 0 0 2.4209 3.6630 8.1998 H 0 0 0 0 0 0 1.1005 4.5683 7.4595 H 0 0 0 0 0 0 0.7886 3.5071 8.8278 H 0 0 0 0 0 0 3.1467 -2.4826 5.2151 H 0 0 0 0 0 0 3.3500 -5.4920 5.7834 H 0 0 0 0 0 0 1.6794 -8.5798 4.5439 H 0 0 0 0 0 0 2.7103 -8.1053 5.8869 H 0 0 0 0 0 0 0.9042 -8.1928 7.6018 O 0 5 0 0 0 0 0.1857 -3.1144 3.8318 N 0 3 0 0 0 0 -0.7188 -2.9393 3.4141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 55 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 54 -1 55 1 M END > ZINC03868926 > 3_S_6_2_5_4 > 14_R_10_17_16_15 > -10.7485 > 0.000119756 > 1 > 3_S_6_2_5_4 > 14_R_10_17_16_15 > 3_S_6_2_5_4 > 14_R_10_17_16_15 > ZINC03868926-452 $$$$ ZINC03868927 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.7751 -8.6415 -3.2228 C 0 0 0 0 0 0 0.5101 -9.4104 -1.9043 C 0 0 0 0 0 0 1.9019 -9.6579 -1.2805 C 0 0 0 0 0 0 -0.1212 -10.7557 -2.3120 C 0 0 0 0 0 0 -0.3969 -8.6210 -0.9139 C 0 0 0 0 0 0 -1.0248 -7.4266 -1.3433 C 0 0 0 0 0 0 -1.7784 -6.6340 -0.4623 C 0 0 0 0 0 0 -1.8633 -7.0009 0.8880 C 0 0 0 0 0 0 -1.2319 -8.1631 1.3861 C 0 0 0 0 0 0 -0.5968 -9.0324 0.4419 C 0 0 0 0 0 0 -0.1896 -10.2860 0.8127 O 0 0 0 0 0 0 -1.2417 -11.2479 0.7966 C 0 0 0 0 0 0 -1.2554 -8.3746 2.9277 C 0 0 0 0 0 0 -0.8978 -7.0516 3.6529 C 0 0 0 0 0 0 -2.6694 -8.7965 3.3718 C 0 0 0 0 0 0 -0.2240 -9.3966 3.4633 C 0 0 0 0 0 0 -2.4383 -5.4144 -0.9241 C 0 0 0 0 0 0 -3.6788 -4.8738 -0.5994 C 0 0 0 0 0 0 -3.8141 -3.6684 -1.3050 N 0 0 0 0 0 0 -4.6854 -2.6352 -1.4852 C 0 0 0 0 0 0 -4.2291 -1.6490 -2.3314 C 0 0 0 0 0 0 -2.6310 -2.1017 -2.9184 S 0 0 0 0 0 0 -2.6412 -3.5834 -1.9898 C 0 0 0 0 0 0 -4.8537 -0.3452 -2.7005 C 0 0 0 0 0 0 -3.9751 0.7791 -2.1743 C 0 0 0 0 0 0 -2.9550 1.0445 -2.8443 O 0 0 0 0 0 0 1.2233 -7.6643 -3.0389 H 0 0 0 0 0 0 1.4680 -9.1855 -3.8664 H 0 0 0 0 0 0 -0.1346 -8.5034 -3.8080 H 0 0 0 0 0 0 1.8671 -10.2977 -0.4007 H 0 0 0 0 0 0 2.5746 -10.1480 -1.9851 H 0 0 0 0 0 0 2.3709 -8.7207 -0.9794 H 0 0 0 0 0 0 -1.1498 -10.6285 -2.6506 H 0 0 0 0 0 0 0.4351 -11.2247 -3.1243 H 0 0 0 0 0 0 -0.1154 -11.4784 -1.5016 H 0 0 0 0 0 0 -0.9565 -7.1012 -2.3671 H 0 0 0 0 0 0 -2.4110 -6.3542 1.5544 H 0 0 0 0 0 0 -0.8142 -12.2496 0.7572 H 0 0 0 0 0 0 -1.8623 -11.1952 1.6873 H 0 0 0 0 0 0 -1.8976 -11.1293 -0.0672 H 0 0 0 0 0 0 -1.6343 -6.2627 3.5126 H 0 0 0 0 0 0 -0.8268 -7.1930 4.7322 H 0 0 0 0 0 0 0.0664 -6.6681 3.3162 H 0 0 0 0 0 0 -2.9849 -9.7247 2.8994 H 0 0 0 0 0 0 -2.7174 -8.9493 4.4506 H 0 0 0 0 0 0 -3.4126 -8.0400 3.1198 H 0 0 0 0 0 0 0.7788 -9.1810 3.0922 H 0 0 0 0 0 0 -0.1727 -9.3791 4.5524 H 0 0 0 0 0 0 -0.4612 -10.4260 3.2118 H 0 0 0 0 0 0 -4.4564 -5.2312 0.0622 H 0 0 0 0 0 0 -5.6250 -2.5798 -0.9521 H 0 0 0 0 0 0 -5.8540 -0.2486 -2.2796 H 0 0 0 0 0 0 -4.9411 -0.2489 -3.7824 H 0 0 0 0 0 0 -4.2795 1.2459 -1.0588 O 0 5 0 0 0 0 -1.7829 -4.5748 -1.8098 N 0 3 0 0 0 0 -0.8487 -4.6667 -2.1874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 55 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 54 -1 55 1 M END > ZINC03868927 > -0.0484756 > 5.20779e-05 > 1 > ZINC03868927-453 $$$$ ZINC03868928 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -0.5984 -12.6382 1.2001 C 0 0 0 0 0 0 -1.1927 -11.2676 0.8666 C 0 0 0 0 0 0 -0.1470 -10.2986 0.8868 O 0 0 0 0 0 0 -0.5529 -9.0536 0.4846 C 0 0 0 0 0 0 -0.2940 -8.6510 -0.8640 C 0 0 0 0 0 0 -0.9268 -7.4761 -1.3378 C 0 0 0 0 0 0 -1.7347 -6.6875 -0.5026 C 0 0 0 0 0 0 -1.8700 -7.0370 0.8481 C 0 0 0 0 0 0 -1.2416 -8.1815 1.3885 C 0 0 0 0 0 0 -1.3182 -8.3580 2.9330 C 0 0 0 0 0 0 -0.9250 -7.0310 3.6306 C 0 0 0 0 0 0 -2.7601 -8.7118 3.3492 C 0 0 0 0 0 0 -0.3512 -9.4091 3.5267 C 0 0 0 0 0 0 -2.3964 -5.4869 -1.0096 C 0 0 0 0 0 0 -3.6589 -4.9650 -0.7445 C 0 0 0 0 0 0 -3.7863 -3.7723 -1.4729 N 0 0 0 0 0 0 -4.6678 -2.7581 -1.7041 C 0 0 0 0 0 0 -4.1945 -1.7755 -2.5452 C 0 0 0 0 0 0 -2.5654 -2.2067 -3.0589 S 0 0 0 0 0 0 -2.5876 -3.6752 -2.1096 C 0 0 0 0 0 0 -4.8264 -0.4888 -2.9591 C 0 0 0 0 0 0 -3.9910 0.6589 -2.4135 C 0 0 0 0 0 0 -2.9485 0.9336 -3.0443 O 0 0 0 0 0 0 0.6810 -9.4265 -1.7993 C 0 0 0 0 0 0 1.0169 -8.6489 -3.0965 C 0 0 0 0 0 0 2.0362 -9.6616 -1.0946 C 0 0 0 0 0 0 0.0913 -10.7765 -2.2480 C 0 0 0 0 0 0 0.1697 -12.9209 0.4806 H 0 0 0 0 0 0 -0.1403 -12.6343 2.1892 H 0 0 0 0 0 0 -1.3678 -13.4100 1.1904 H 0 0 0 0 0 0 -1.9683 -11.0226 1.5882 H 0 0 0 0 0 0 -1.6877 -11.2939 -0.1045 H 0 0 0 0 0 0 -0.8179 -7.1624 -2.3617 H 0 0 0 0 0 0 -2.4520 -6.3899 1.4849 H 0 0 0 0 0 0 -1.6148 -6.2127 3.4326 H 0 0 0 0 0 0 -0.9025 -7.1399 4.7157 H 0 0 0 0 0 0 0.0690 -6.7056 3.3204 H 0 0 0 0 0 0 -3.0988 -9.6413 2.8953 H 0 0 0 0 0 0 -2.8415 -8.8327 4.4300 H 0 0 0 0 0 0 -3.4678 -7.9355 3.0591 H 0 0 0 0 0 0 0.6723 -9.2483 3.1855 H 0 0 0 0 0 0 -0.3350 -9.3660 4.6162 H 0 0 0 0 0 0 -0.6303 -10.4315 3.2908 H 0 0 0 0 0 0 -4.4567 -5.3275 -0.1104 H 0 0 0 0 0 0 -5.6296 -2.7126 -1.2113 H 0 0 0 0 0 0 -5.8450 -0.4050 -2.5815 H 0 0 0 0 0 0 -4.8703 -0.4093 -4.0449 H 0 0 0 0 0 0 1.4349 -7.6647 -2.8817 H 0 0 0 0 0 0 1.7590 -9.1789 -3.6954 H 0 0 0 0 0 0 0.1451 -8.5250 -3.7396 H 0 0 0 0 0 0 1.9581 -10.3107 -0.2245 H 0 0 0 0 0 0 2.7567 -10.1363 -1.7613 H 0 0 0 0 0 0 2.4734 -8.7211 -0.7578 H 0 0 0 0 0 0 -0.9178 -10.6612 -2.6445 H 0 0 0 0 0 0 0.6996 -11.2361 -3.0277 H 0 0 0 0 0 0 0.0604 -11.4998 -1.4395 H 0 0 0 0 0 0 -4.3504 1.1358 -1.3189 O 0 5 0 0 0 0 -1.7199 -4.6478 -1.8797 N 0 3 0 0 0 0 -0.7694 -4.7278 -2.2171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 58 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 58 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 57 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 58 59 1 0 0 0 M CHG 2 57 -1 58 1 M END > ZINC03868928 > -2.21641 > 8.28138e-05 > 1 > ZINC03868928-454 $$$$ ZINC03868931 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.0126 -9.8274 6.5220 C 0 0 0 0 0 0 0.0262 -9.1351 5.1583 C 0 0 0 0 0 0 0.4247 -10.0892 4.1850 O 0 0 0 0 0 0 0.5179 -9.7088 2.8611 C 0 0 0 0 0 0 0.2268 -8.3864 2.4396 C 0 0 0 0 0 0 0.3144 -8.0036 1.0898 C 0 0 0 0 0 0 0.7174 -8.9585 0.1334 C 0 0 0 0 0 0 1.0147 -10.2727 0.5408 C 0 0 0 0 0 0 0.9195 -10.6793 1.8967 C 0 0 0 0 0 0 1.2525 -12.1392 2.3024 C 0 0 0 0 0 0 1.6647 -13.0217 1.0998 C 0 0 0 0 0 0 2.4405 -12.1691 3.2885 C 0 0 0 0 0 0 0.0186 -12.8196 2.9345 C 0 0 0 0 0 0 0.8638 -8.6144 -1.1854 O 0 0 0 0 0 0 -0.1687 -9.1089 -2.0217 C 0 0 0 0 0 0 -0.0872 -8.3834 -3.3654 C 0 0 0 0 0 0 -0.0124 -6.6202 0.7333 C 0 0 0 0 0 0 0.4474 -5.4669 1.3210 C 0 0 0 0 0 0 -0.1775 -4.4272 0.6540 N 0 0 0 0 0 0 -0.1807 -3.0705 0.7148 C 0 0 0 0 0 0 -0.9978 -2.4444 -0.1908 C 0 0 0 0 0 0 -1.7768 -3.7051 -1.1334 S 0 0 0 0 0 0 -0.9849 -5.0320 -0.2864 C 0 0 0 0 0 0 -0.9404 -6.3358 -0.2727 N 0 0 0 0 0 0 -1.2785 -0.9789 -0.4162 C 0 0 0 0 0 0 -0.1136 -0.0318 -0.0902 C 0 0 0 0 0 0 0.3882 -0.0981 1.0559 O 0 0 0 0 0 0 -0.6848 -10.6651 6.5251 H 0 0 0 0 0 0 1.0013 -10.2124 6.7717 H 0 0 0 0 0 0 -0.2882 -9.1348 7.3080 H 0 0 0 0 0 0 0.7240 -8.2965 5.1803 H 0 0 0 0 0 0 -0.9699 -8.7512 4.9324 H 0 0 0 0 0 0 -0.0850 -7.6259 3.1373 H 0 0 0 0 0 0 1.3303 -10.9512 -0.2334 H 0 0 0 0 0 0 2.5607 -12.6415 0.6074 H 0 0 0 0 0 0 1.8894 -14.0416 1.4136 H 0 0 0 0 0 0 0.8691 -13.0903 0.3568 H 0 0 0 0 0 0 2.2225 -11.6688 4.2301 H 0 0 0 0 0 0 2.7246 -13.1912 3.5393 H 0 0 0 0 0 0 3.3160 -11.6808 2.8592 H 0 0 0 0 0 0 -0.8324 -12.7948 2.2532 H 0 0 0 0 0 0 0.2183 -13.8644 3.1729 H 0 0 0 0 0 0 -0.2978 -12.3463 3.8621 H 0 0 0 0 0 0 -0.0546 -10.1840 -2.1645 H 0 0 0 0 0 0 -1.1473 -8.9374 -1.5689 H 0 0 0 0 0 0 -0.8650 -8.7288 -4.0456 H 0 0 0 0 0 0 -0.2152 -7.3091 -3.2264 H 0 0 0 0 0 0 0.8797 -8.5468 -3.8407 H 0 0 0 0 0 0 1.1485 -5.2794 2.1168 H 0 0 0 0 0 0 0.4376 -2.5388 1.4276 H 0 0 0 0 0 0 -2.1268 -0.6711 0.1931 H 0 0 0 0 0 0 -1.5695 -0.8152 -1.4537 H 0 0 0 0 0 0 0.2385 0.7642 -0.9872 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC03868931 > 25.147 > 9.67515e-05 > 1 > ZINC03868931-455 $$$$ ZINC03868931 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.5679 -9.8670 6.6125 C 0 0 0 0 0 0 0.3778 -9.1317 5.2852 C 0 0 0 0 0 0 0.4828 -10.0844 4.2378 O 0 0 0 0 0 0 0.4231 -9.6736 2.9221 C 0 0 0 0 0 0 0.1423 -8.3325 2.5670 C 0 0 0 0 0 0 0.0780 -7.9078 1.2244 C 0 0 0 0 0 0 0.3024 -8.8590 0.1930 C 0 0 0 0 0 0 0.5761 -10.2019 0.5505 C 0 0 0 0 0 0 0.6432 -10.6355 1.8982 C 0 0 0 0 0 0 0.9505 -12.1210 2.2356 C 0 0 0 0 0 0 1.1611 -13.0030 0.9811 C 0 0 0 0 0 0 2.2527 -12.2309 3.0590 C 0 0 0 0 0 0 -0.2249 -12.7544 3.0119 C 0 0 0 0 0 0 0.2374 -8.4437 -1.1264 O 0 0 0 0 0 0 0.6442 -9.3327 -2.1598 C 0 0 0 0 0 0 0.6112 -8.5681 -3.4842 C 0 0 0 0 0 0 -0.2220 -6.4830 0.9634 C 0 0 0 0 0 0 -0.3398 -5.3946 1.8297 C 0 0 0 0 0 0 -0.6322 -4.2566 1.0601 N 0 0 0 0 0 0 -0.8563 -2.9172 1.1844 C 0 0 0 0 0 0 -1.0756 -2.2654 -0.0091 C 0 0 0 0 0 0 -1.0050 -3.4419 -1.3183 S 0 0 0 0 0 0 -0.6704 -4.7483 -0.2057 C 0 0 0 0 0 0 -1.2712 -0.8112 -0.2787 C 0 0 0 0 0 0 -0.0790 -0.3003 -1.0727 C 0 0 0 0 0 0 -0.0658 -0.5751 -2.2911 O 0 0 0 0 0 0 -0.1906 -10.6392 6.7426 H 0 0 0 0 0 0 1.5450 -10.3489 6.6543 H 0 0 0 0 0 0 0.4961 -9.1801 7.4558 H 0 0 0 0 0 0 1.1430 -8.3608 5.1813 H 0 0 0 0 0 0 -0.6027 -8.6538 5.2696 H 0 0 0 0 0 0 -0.0365 -7.6019 3.3368 H 0 0 0 0 0 0 0.7347 -10.9180 -0.2347 H 0 0 0 0 0 0 2.0044 -12.6609 0.3798 H 0 0 0 0 0 0 1.3758 -14.0368 1.2554 H 0 0 0 0 0 0 0.2735 -13.0290 0.3477 H 0 0 0 0 0 0 2.1859 -11.7449 4.0305 H 0 0 0 0 0 0 2.5124 -13.2717 3.2550 H 0 0 0 0 0 0 3.0919 -11.7798 2.5287 H 0 0 0 0 0 0 -1.1548 -12.6776 2.4478 H 0 0 0 0 0 0 -0.0481 -13.8126 3.2067 H 0 0 0 0 0 0 -0.3958 -12.2899 3.9812 H 0 0 0 0 0 0 1.6551 -9.7013 -1.9762 H 0 0 0 0 0 0 -0.0306 -10.1884 -2.2158 H 0 0 0 0 0 0 0.9187 -9.2108 -4.3098 H 0 0 0 0 0 0 -0.3919 -8.2029 -3.7057 H 0 0 0 0 0 0 1.2870 -7.7126 -3.4629 H 0 0 0 0 0 0 -0.2292 -5.3191 2.9021 H 0 0 0 0 0 0 -0.8008 -2.4132 2.1397 H 0 0 0 0 0 0 -1.3601 -0.2426 0.6464 H 0 0 0 0 0 0 -2.1790 -0.6423 -0.8571 H 0 0 0 0 0 0 0.8350 0.2384 -0.4175 O 0 5 0 0 0 0 -0.4402 -6.0429 -0.3296 N 0 3 0 0 0 0 -0.3774 -6.6151 -1.1668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 53 2 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 52 -1 53 1 M END > ZINC03868931 > -13.0158 > 5.05331e-05 > 1 > ZINC03868931-456 $$$$ ZINC03868932 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.2695 -13.3883 -1.5238 C 0 0 0 0 0 0 1.1004 -12.6136 -0.2159 C 0 0 0 0 0 0 0.8584 -11.2534 -0.5361 O 0 0 0 0 0 0 0.6296 -10.3574 0.4896 C 0 0 0 0 0 0 0.6963 -10.6989 1.8635 C 0 0 0 0 0 0 0.4682 -9.7323 2.8717 C 0 0 0 0 0 0 0.1654 -8.4118 2.4723 C 0 0 0 0 0 0 0.0828 -8.0477 1.1141 C 0 0 0 0 0 0 0.3290 -9.0283 0.1198 C 0 0 0 0 0 0 0.2797 -8.7244 -1.2177 O 0 0 0 0 0 0 1.4522 -8.0944 -1.7056 C 0 0 0 0 0 0 1.1571 -7.5452 -3.1017 C 0 0 0 0 0 0 -0.2255 -6.6477 0.7956 C 0 0 0 0 0 0 0.2720 -5.5216 1.4061 C 0 0 0 0 0 0 -0.3137 -4.4479 0.7585 N 0 0 0 0 0 0 -0.2644 -3.0938 0.8443 C 0 0 0 0 0 0 -1.0492 -2.4207 -0.0555 C 0 0 0 0 0 0 -1.8760 -3.6331 -1.0209 S 0 0 0 0 0 0 -1.1387 -5.0048 -0.1955 C 0 0 0 0 0 0 -1.1379 -6.3091 -0.2076 N 0 0 0 0 0 0 -1.2603 -0.9407 -0.2584 C 0 0 0 0 0 0 -0.0272 -0.0665 0.0161 C 0 0 0 0 0 0 0.5160 -0.1631 1.1411 O 0 0 0 0 0 0 0.5353 -10.0674 4.3728 C 0 0 0 0 0 0 0.8822 -11.5467 4.6490 C 0 0 0 0 0 0 1.6180 -9.2002 5.0455 C 0 0 0 0 0 0 -0.8309 -9.7777 5.0252 C 0 0 0 0 0 0 0.3722 -13.3106 -2.1382 H 0 0 0 0 0 0 2.1051 -12.9945 -2.1026 H 0 0 0 0 0 0 1.4579 -14.4444 -1.3328 H 0 0 0 0 0 0 2.0058 -12.7078 0.3855 H 0 0 0 0 0 0 0.2643 -13.0268 0.3503 H 0 0 0 0 0 0 0.9291 -11.7110 2.1430 H 0 0 0 0 0 0 -0.0214 -7.6514 3.2152 H 0 0 0 0 0 0 1.7711 -7.2806 -1.0526 H 0 0 0 0 0 0 2.2660 -8.8195 -1.7463 H 0 0 0 0 0 0 0.8547 -8.3434 -3.7791 H 0 0 0 0 0 0 0.3483 -6.8146 -3.0607 H 0 0 0 0 0 0 2.0334 -7.0532 -3.5228 H 0 0 0 0 0 0 0.9788 -5.3725 2.2049 H 0 0 0 0 0 0 0.3739 -2.5986 1.5656 H 0 0 0 0 0 0 -2.0588 -0.5915 0.3945 H 0 0 0 0 0 0 -1.5920 -0.7515 -1.2792 H 0 0 0 0 0 0 1.8559 -11.8155 4.2379 H 0 0 0 0 0 0 0.9230 -11.7497 5.7196 H 0 0 0 0 0 0 0.1358 -12.2208 4.2271 H 0 0 0 0 0 0 1.4002 -8.1351 4.9668 H 0 0 0 0 0 0 1.7099 -9.4282 6.1078 H 0 0 0 0 0 0 2.5940 -9.3662 4.5879 H 0 0 0 0 0 0 -1.6224 -10.3612 4.5533 H 0 0 0 0 0 0 -0.8280 -10.0252 6.0870 H 0 0 0 0 0 0 -1.1115 -8.7275 4.9438 H 0 0 0 0 0 0 0.3379 0.7040 -0.8978 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03868932 > 24.0402 > 8.33449e-05 > 1 > ZINC03868932-457 $$$$ ZINC03868932 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.2784 -13.1576 -1.6353 C 0 0 0 0 0 0 1.1109 -12.4438 -0.2932 C 0 0 0 0 0 0 0.8106 -11.0804 -0.5529 O 0 0 0 0 0 0 0.6387 -10.2135 0.5075 C 0 0 0 0 0 0 0.7042 -10.6222 1.8619 C 0 0 0 0 0 0 0.4870 -9.7078 2.9179 C 0 0 0 0 0 0 0.1919 -8.3676 2.5893 C 0 0 0 0 0 0 0.1219 -7.9269 1.2515 C 0 0 0 0 0 0 0.3651 -8.8559 0.2039 C 0 0 0 0 0 0 0.3015 -8.4314 -1.1071 O 0 0 0 0 0 0 1.4674 -8.6565 -1.8932 C 0 0 0 0 0 0 1.6962 -7.4258 -2.7734 C 0 0 0 0 0 0 -0.1990 -6.5092 1.0016 C 0 0 0 0 0 0 -0.1722 -5.3998 1.8465 C 0 0 0 0 0 0 -0.5626 -4.2779 1.0973 N 0 0 0 0 0 0 -0.7425 -2.9314 1.2144 C 0 0 0 0 0 0 -1.1272 -2.3071 0.0485 C 0 0 0 0 0 0 -1.2778 -3.5185 -1.2208 S 0 0 0 0 0 0 -0.8030 -4.8026 -0.1334 C 0 0 0 0 0 0 -1.3248 -0.8563 -0.2340 C 0 0 0 0 0 0 -0.2055 -0.3885 -1.1507 C 0 0 0 0 0 0 -0.2998 -0.7163 -2.3524 O 0 0 0 0 0 0 0.5506 -10.1259 4.3995 C 0 0 0 0 0 0 0.8950 -11.6185 4.5956 C 0 0 0 0 0 0 1.6341 -9.3007 5.1221 C 0 0 0 0 0 0 -0.8163 -9.8718 5.0654 C 0 0 0 0 0 0 0.3657 -13.0934 -2.2280 H 0 0 0 0 0 0 2.0867 -12.7127 -2.2160 H 0 0 0 0 0 0 1.5107 -14.2128 -1.4908 H 0 0 0 0 0 0 2.0329 -12.5297 0.2840 H 0 0 0 0 0 0 0.3037 -12.9118 0.2725 H 0 0 0 0 0 0 0.9161 -11.6522 2.0914 H 0 0 0 0 0 0 0.0075 -7.6653 3.3868 H 0 0 0 0 0 0 2.3510 -8.8322 -1.2757 H 0 0 0 0 0 0 1.3231 -9.5385 -2.5183 H 0 0 0 0 0 0 0.8435 -7.2433 -3.4277 H 0 0 0 0 0 0 1.8609 -6.5324 -2.1705 H 0 0 0 0 0 0 2.5737 -7.5621 -3.4062 H 0 0 0 0 0 0 0.1062 -5.3030 2.8864 H 0 0 0 0 0 0 -0.5301 -2.4025 2.1337 H 0 0 0 0 0 0 -1.3149 -0.2664 0.6821 H 0 0 0 0 0 0 -2.2809 -0.6827 -0.7271 H 0 0 0 0 0 0 1.8679 -11.8688 4.1704 H 0 0 0 0 0 0 0.9376 -11.8790 5.6539 H 0 0 0 0 0 0 0.1470 -12.2702 4.1421 H 0 0 0 0 0 0 1.4220 -8.2322 5.1083 H 0 0 0 0 0 0 1.7234 -9.5920 6.1695 H 0 0 0 0 0 0 2.6116 -9.4456 4.6601 H 0 0 0 0 0 0 -1.6075 -10.4305 4.5637 H 0 0 0 0 0 0 -0.8129 -10.1809 6.1113 H 0 0 0 0 0 0 -1.0985 -8.8195 5.0470 H 0 0 0 0 0 0 0.7640 0.1721 -0.6022 O 0 5 0 0 0 0 -0.6144 -6.1044 -0.2542 N 0 3 0 0 0 0 -0.6744 -6.6958 -1.0784 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 53 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 53 54 1 0 0 0 M CHG 2 52 -1 53 1 M END > ZINC03868932 > -15.6288 > 0.000128782 > 1 > ZINC03868932-458 $$$$ ZINC03868951 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 5.0489 1.7446 -1.4731 C 0 0 0 0 0 0 3.6145 1.2351 -1.6261 C 0 0 0 0 0 0 2.8577 1.6762 -0.5006 O 0 0 0 0 0 0 1.5046 1.4498 -0.5999 C 0 0 0 0 0 0 1.0161 0.1261 -0.4505 C 0 0 0 0 0 0 -0.3572 -0.1426 -0.6017 C 0 0 0 0 0 0 -1.2704 0.8898 -0.8945 C 0 0 0 0 0 0 -0.7766 2.2094 -0.9793 C 0 0 0 0 0 0 0.5958 2.5281 -0.8098 C 0 0 0 0 0 0 1.0586 4.0113 -0.8343 C 0 0 0 0 0 0 -0.1186 5.0122 -0.9319 C 0 0 0 0 0 0 1.8102 4.3645 0.4679 C 0 0 0 0 0 0 1.9633 4.2891 -2.0498 C 0 0 0 0 0 0 -2.7746 0.6252 -1.0958 C 0 0 0 0 0 0 -3.2024 1.1147 -2.4939 C 0 0 0 0 0 0 -3.1435 -0.8715 -0.9960 C 0 0 0 0 0 0 -3.5797 1.3790 -0.0190 C 0 0 0 0 0 0 1.9133 -0.9709 -0.0762 C 0 0 0 0 0 0 2.8214 -0.9882 0.9567 C 0 0 0 0 0 0 3.6590 -2.5348 0.9709 S 0 0 0 0 0 0 2.7667 -3.1020 -0.4211 C 0 0 0 0 0 0 1.9013 -2.1185 -0.8192 N 0 0 0 0 0 0 1.2712 -2.6867 -1.9404 C 0 0 0 0 0 0 1.8116 -3.9478 -2.0904 C 0 0 0 0 0 0 1.5379 -4.9897 -3.0790 C 0 0 0 0 0 0 0.6806 -4.7684 -3.9537 O 0 0 0 0 0 0 5.6622 1.4390 -2.3211 H 0 0 0 0 0 0 5.0760 2.8329 -1.4176 H 0 0 0 0 0 0 5.5099 1.3524 -0.5670 H 0 0 0 0 0 0 3.6294 0.1489 -1.7015 H 0 0 0 0 0 0 3.1784 1.6050 -2.5553 H 0 0 0 0 0 0 -0.6946 -1.1592 -0.4752 H 0 0 0 0 0 0 -1.4989 2.9838 -1.1720 H 0 0 0 0 0 0 -0.8170 4.8982 -0.1017 H 0 0 0 0 0 0 0.2326 6.0445 -0.9064 H 0 0 0 0 0 0 -0.6727 4.8997 -1.8647 H 0 0 0 0 0 0 2.7366 3.8066 0.5885 H 0 0 0 0 0 0 2.0830 5.4199 0.4956 H 0 0 0 0 0 0 1.1917 4.1644 1.3434 H 0 0 0 0 0 0 1.4858 3.9759 -2.9789 H 0 0 0 0 0 0 2.1920 5.3514 -2.1411 H 0 0 0 0 0 0 2.9202 3.7822 -1.9775 H 0 0 0 0 0 0 -2.6342 0.6110 -3.2771 H 0 0 0 0 0 0 -4.2586 0.9167 -2.6796 H 0 0 0 0 0 0 -3.0538 2.1865 -2.6227 H 0 0 0 0 0 0 -2.9129 -1.2825 -0.0126 H 0 0 0 0 0 0 -4.2108 -1.0272 -1.1582 H 0 0 0 0 0 0 -2.6214 -1.4680 -1.7457 H 0 0 0 0 0 0 -3.4375 2.4580 -0.0766 H 0 0 0 0 0 0 -4.6496 1.1935 -0.1195 H 0 0 0 0 0 0 -3.2858 1.0647 0.9831 H 0 0 0 0 0 0 3.0442 -0.2060 1.6674 H 0 0 0 0 0 0 0.5178 -2.2027 -2.5463 H 0 0 0 0 0 0 2.2012 -6.0432 -2.9637 O 0 5 0 0 0 0 2.7540 -4.2150 -1.1388 N 0 3 0 0 0 0 3.2396 -5.1079 -1.1316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 55 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 54 -1 55 1 M END > ZINC03868951 > -49.3866 > 7.63492e-05 > 1 > ZINC03868951-459 $$$$ ZINC03868952 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.3113 -1.3178 -4.8160 C 0 0 0 0 0 0 -1.4942 -1.9736 -4.0878 C 0 0 0 0 0 0 -1.3937 -1.8931 -2.5500 C 0 0 1 0 0 0 -1.3894 -0.8324 -2.2995 H 0 0 0 0 0 0 -2.6359 -2.4956 -1.8745 C 0 0 0 0 0 0 -0.1092 -2.5286 -2.0153 C 0 0 0 0 0 0 0.1244 -3.9024 -2.2376 C 0 0 0 0 0 0 1.3033 -4.5170 -1.7761 C 0 0 0 0 0 0 2.2673 -3.7428 -1.1022 C 0 0 0 0 0 0 2.0560 -2.3686 -0.8650 C 0 0 0 0 0 0 0.8531 -1.7630 -1.3086 C 0 0 0 0 0 0 0.6302 -0.4306 -1.0765 O 0 0 0 0 0 0 -0.0274 -0.1743 0.1557 C 0 0 0 0 0 0 -0.1974 1.3377 0.3075 C 0 0 0 0 0 0 3.1361 -1.5639 -0.1422 C 0 0 1 0 0 0 2.8000 -0.5306 -0.0611 H 0 0 0 0 0 0 3.3418 -2.0857 1.2914 C 0 0 0 0 0 0 4.4462 -1.5411 -0.9576 C 0 0 0 0 0 0 5.4775 -0.5224 -0.4510 C 0 0 0 0 0 0 1.5271 -5.9408 -2.0162 C 0 0 0 0 0 0 1.4391 -6.6175 -3.2105 C 0 0 0 0 0 0 1.8106 -8.3175 -2.9425 S 0 0 0 0 0 0 2.0602 -8.0605 -1.2320 C 0 0 0 0 0 0 1.8566 -6.7359 -0.9537 N 0 0 0 0 0 0 2.0718 -6.6677 0.4341 C 0 0 0 0 0 0 2.3918 -7.9476 0.8397 C 0 0 0 0 0 0 2.7205 -8.4735 2.1639 C 0 0 0 0 0 0 2.7385 -7.6871 3.1284 O 0 0 0 0 0 0 -0.2036 -0.2722 -4.5253 H 0 0 0 0 0 0 0.6293 -1.8212 -4.5908 H 0 0 0 0 0 0 -0.4522 -1.3490 -5.8965 H 0 0 0 0 0 0 -1.5789 -3.0126 -4.4063 H 0 0 0 0 0 0 -2.4149 -1.4857 -4.4105 H 0 0 0 0 0 0 -2.5815 -2.3864 -0.7910 H 0 0 0 0 0 0 -3.5452 -1.9946 -2.2076 H 0 0 0 0 0 0 -2.7449 -3.5574 -2.0947 H 0 0 0 0 0 0 -0.6164 -4.4882 -2.7602 H 0 0 0 0 0 0 3.1848 -4.2042 -0.7668 H 0 0 0 0 0 0 0.5524 -0.5697 0.9907 H 0 0 0 0 0 0 -1.0020 -0.6635 0.1774 H 0 0 0 0 0 0 0.7702 1.8398 0.3048 H 0 0 0 0 0 0 -0.7903 1.7470 -0.5105 H 0 0 0 0 0 0 -0.7003 1.5821 1.2432 H 0 0 0 0 0 0 4.0332 -1.4568 1.8515 H 0 0 0 0 0 0 2.4005 -2.0931 1.8414 H 0 0 0 0 0 0 3.7387 -3.1009 1.3032 H 0 0 0 0 0 0 4.8962 -2.5337 -0.9883 H 0 0 0 0 0 0 4.2066 -1.2853 -1.9909 H 0 0 0 0 0 0 5.0568 0.4830 -0.4164 H 0 0 0 0 0 0 5.8351 -0.7727 0.5477 H 0 0 0 0 0 0 6.3464 -0.4936 -1.1089 H 0 0 0 0 0 0 1.2020 -6.2379 -4.1926 H 0 0 0 0 0 0 1.9919 -5.7724 1.0349 H 0 0 0 0 0 0 2.9654 -9.6983 2.2223 O 0 5 0 0 0 0 2.3842 -8.8293 -0.2032 N 0 3 0 0 0 0 2.5984 -9.8108 -0.0485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 55 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 54 -1 55 1 M END > ZINC03868952 > 3_R_6_2_5_4 > 15_S_10_18_17_16 > -49.2351 > 0.000155893 > 1 > 3_R_6_2_5_4 > 15_S_10_18_17_16 > 3_R_6_2_5_4 > 15_S_10_18_17_16 > ZINC03868952-460 $$$$ ZINC03868953 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.4859 3.2212 4.5232 C 0 0 0 0 0 0 0.4893 3.4409 3.3575 C 0 0 0 0 0 0 0.9156 2.1403 2.6443 C 0 0 2 0 0 0 -0.0006 1.5956 2.4189 H 0 0 0 0 0 0 1.7769 1.2320 3.5404 C 0 0 0 0 0 0 1.6330 2.4464 1.3293 C 0 0 0 0 0 0 2.8394 3.1761 1.3629 C 0 0 0 0 0 0 3.5171 3.5082 0.1745 C 0 0 0 0 0 0 2.9699 3.1217 -1.0629 C 0 0 0 0 0 0 1.7711 2.3788 -1.1239 C 0 0 0 0 0 0 1.1069 2.0285 0.0798 C 0 0 0 0 0 0 -0.0638 1.3166 0.0291 O 0 0 0 0 0 0 0.1164 -0.0860 0.1610 C 0 0 0 0 0 0 -1.2525 -0.7604 0.0673 C 0 0 0 0 0 0 1.1973 1.9905 -2.4889 C 0 0 1 0 0 0 0.3744 1.2929 -2.3353 H 0 0 0 0 0 0 0.6000 3.2191 -3.1904 C 0 0 0 0 0 0 2.2166 1.2697 -3.4002 C 0 0 0 0 0 0 2.8152 -0.0055 -2.7886 C 0 0 0 0 0 0 4.7660 4.2654 0.2171 C 0 0 0 0 0 0 5.0781 5.4162 -0.4687 C 0 0 0 0 0 0 6.7144 5.9143 -0.0510 S 0 0 0 0 0 0 6.9252 4.5514 1.0224 C 0 0 0 0 0 0 5.7775 3.8055 1.0138 N 0 0 0 0 0 0 6.0796 2.7504 1.8925 C 0 0 0 0 0 0 7.3642 2.9777 2.3434 C 0 0 0 0 0 0 8.1954 2.2175 3.2758 C 0 0 0 0 0 0 7.7231 1.1867 3.7890 O 0 0 0 0 0 0 -0.8133 4.1751 4.9371 H 0 0 0 0 0 0 -1.3753 2.6801 4.1986 H 0 0 0 0 0 0 -0.0253 2.6569 5.3339 H 0 0 0 0 0 0 1.3631 3.9898 3.7099 H 0 0 0 0 0 0 -0.0026 4.0893 2.6308 H 0 0 0 0 0 0 2.0670 0.3241 3.0111 H 0 0 0 0 0 0 2.6906 1.7291 3.8663 H 0 0 0 0 0 0 1.2362 0.9211 4.4338 H 0 0 0 0 0 0 3.2412 3.4940 2.3140 H 0 0 0 0 0 0 3.4795 3.3863 -1.9765 H 0 0 0 0 0 0 0.7712 -0.4616 -0.6249 H 0 0 0 0 0 0 0.5866 -0.3293 1.1142 H 0 0 0 0 0 0 -1.1619 -1.8425 0.1620 H 0 0 0 0 0 0 -1.9145 -0.4080 0.8585 H 0 0 0 0 0 0 -1.7283 -0.5447 -0.8894 H 0 0 0 0 0 0 1.3580 3.9750 -3.3946 H 0 0 0 0 0 0 0.1378 2.9452 -4.1391 H 0 0 0 0 0 0 -0.1716 3.6791 -2.5718 H 0 0 0 0 0 0 1.7287 1.0050 -4.3392 H 0 0 0 0 0 0 3.0264 1.9461 -3.6724 H 0 0 0 0 0 0 3.5315 -0.4629 -3.4714 H 0 0 0 0 0 0 3.3385 0.2001 -1.8543 H 0 0 0 0 0 0 2.0410 -0.7449 -2.5848 H 0 0 0 0 0 0 4.4707 5.9865 -1.1547 H 0 0 0 0 0 0 5.4137 1.9360 2.1421 H 0 0 0 0 0 0 9.3388 2.6757 3.4901 O 0 5 0 0 0 0 7.9029 4.1079 1.7981 N 0 3 0 0 0 0 8.8477 4.3954 2.0391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 55 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 54 -1 55 1 M END > ZINC03868953 > 3_S_6_2_5_4 > 15_S_10_18_17_16 > -48.9705 > 9.95632e-05 > 1 > 3_S_6_2_5_4 > 15_S_10_18_17_16 > 3_S_6_2_5_4 > 15_S_10_18_17_16 > ZINC03868953-461 $$$$ ZINC03868954 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.8755 -1.7920 1.4241 C 0 0 0 0 0 0 0.5882 -0.2857 1.3318 C 0 0 0 0 0 0 -0.1742 0.1254 0.0535 C 0 0 1 0 0 0 -1.1382 -0.3814 0.0966 H 0 0 0 0 0 0 -0.4669 1.6340 0.0406 C 0 0 0 0 0 0 0.5503 -0.3089 -1.2215 C 0 0 0 0 0 0 1.8562 0.1651 -1.4623 C 0 0 0 0 0 0 2.5819 -0.2566 -2.5928 C 0 0 0 0 0 0 1.9834 -1.1480 -3.5030 C 0 0 0 0 0 0 0.6742 -1.6302 -3.2886 C 0 0 0 0 0 0 -0.0510 -1.1956 -2.1499 C 0 0 0 0 0 0 -1.3231 -1.6570 -1.9309 O 0 0 0 0 0 0 -2.3306 -0.8401 -2.5070 C 0 0 0 0 0 0 -3.6919 -1.4673 -2.2049 C 0 0 0 0 0 0 0.0726 -2.6266 -4.2794 C 0 0 2 0 0 0 -0.9127 -2.9190 -3.9168 H 0 0 0 0 0 0 0.9093 -3.9168 -4.3429 C 0 0 0 0 0 0 -0.1214 -1.9765 -5.6652 C 0 0 0 0 0 0 -1.0010 -2.7975 -6.6189 C 0 0 0 0 0 0 3.9456 0.2170 -2.8217 C 0 0 0 0 0 0 4.4672 0.7595 -3.9733 C 0 0 0 0 0 0 6.1600 1.1645 -3.7092 S 0 0 0 0 0 0 6.1108 0.5794 -2.0636 C 0 0 0 0 0 0 4.8494 0.1178 -1.7996 N 0 0 0 0 0 0 4.9494 -0.3311 -0.4704 C 0 0 0 0 0 0 6.2470 -0.0790 -0.0730 C 0 0 0 0 0 0 6.9190 -0.3214 1.2030 C 0 0 0 0 0 0 6.2667 -0.8312 2.1321 O 0 0 0 0 0 0 1.5252 -2.1300 0.6165 H 0 0 0 0 0 0 1.3709 -2.0353 2.3646 H 0 0 0 0 0 0 -0.0463 -2.3723 1.3739 H 0 0 0 0 0 0 1.5304 0.2586 1.4031 H 0 0 0 0 0 0 0.0078 0.0121 2.2060 H 0 0 0 0 0 0 0.4497 2.2238 0.0302 H 0 0 0 0 0 0 -1.0511 1.9124 -0.8365 H 0 0 0 0 0 0 -1.0377 1.9290 0.9215 H 0 0 0 0 0 0 2.3081 0.8502 -0.7600 H 0 0 0 0 0 0 2.5393 -1.4883 -4.3634 H 0 0 0 0 0 0 -2.2854 0.1693 -2.0966 H 0 0 0 0 0 0 -2.1881 -0.7599 -3.5854 H 0 0 0 0 0 0 -3.7587 -2.4719 -2.6228 H 0 0 0 0 0 0 -3.8561 -1.5404 -1.1297 H 0 0 0 0 0 0 -4.5001 -0.8716 -2.6290 H 0 0 0 0 0 0 0.4317 -4.6736 -4.9644 H 0 0 0 0 0 0 1.9064 -3.7404 -4.7452 H 0 0 0 0 0 0 1.0249 -4.3479 -3.3477 H 0 0 0 0 0 0 -0.5973 -1.0041 -5.5307 H 0 0 0 0 0 0 0.8437 -1.7779 -6.1317 H 0 0 0 0 0 0 -0.5402 -3.7521 -6.8724 H 0 0 0 0 0 0 -1.9773 -3.0022 -6.1783 H 0 0 0 0 0 0 -1.1673 -2.2588 -7.5520 H 0 0 0 0 0 0 3.9813 0.9506 -4.9177 H 0 0 0 0 0 0 4.1473 -0.7810 0.0990 H 0 0 0 0 0 0 8.1218 0.0156 1.2615 O 0 5 0 0 0 0 6.9840 0.4901 -1.0718 N 0 3 0 0 0 0 7.9608 0.7258 -0.9188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 55 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 54 -1 55 1 M END > ZINC03868954 > 3_R_6_2_5_4 > 15_R_10_18_17_16 > -48.9897 > 5.37588e-05 > 1 > 3_R_6_2_5_4 > 15_R_10_18_17_16 > 3_R_6_2_5_4 > 15_R_10_18_17_16 > ZINC03868954-462 $$$$ ZINC03868955 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 5.4772 -0.5223 -0.4511 C 0 0 0 0 0 0 4.4459 -1.5410 -0.9577 C 0 0 0 0 0 0 3.1359 -1.5639 -0.1423 C 0 0 2 0 0 0 2.7997 -0.5306 -0.0612 H 0 0 0 0 0 0 3.3417 -2.0856 1.2913 C 0 0 0 0 0 0 2.0558 -2.3686 -0.8650 C 0 0 0 0 0 0 2.2671 -3.7428 -1.1023 C 0 0 0 0 0 0 1.3032 -4.5170 -1.7762 C 0 0 0 0 0 0 0.1243 -3.9025 -2.2378 C 0 0 0 0 0 0 -0.1094 -2.5286 -2.0154 C 0 0 0 0 0 0 0.8528 -1.7630 -1.3088 C 0 0 0 0 0 0 0.6300 -0.4306 -1.0766 O 0 0 0 0 0 0 -0.0277 -0.1743 0.1556 C 0 0 0 0 0 0 -0.1977 1.3376 0.3074 C 0 0 0 0 0 0 -1.3939 -1.8932 -2.5501 C 0 0 2 0 0 0 -1.3897 -0.8325 -2.2997 H 0 0 0 0 0 0 -2.6361 -2.4957 -1.8747 C 0 0 0 0 0 0 -1.4944 -1.9737 -4.0880 C 0 0 0 0 0 0 -0.3115 -1.3179 -4.8162 C 0 0 0 0 0 0 1.5270 -5.9408 -2.0163 C 0 0 0 0 0 0 1.4390 -6.6175 -3.2106 C 0 0 0 0 0 0 1.8106 -8.3175 -2.9426 S 0 0 0 0 0 0 2.0602 -8.0605 -1.2321 C 0 0 0 0 0 0 1.8565 -6.7358 -0.9538 N 0 0 0 0 0 0 2.0717 -6.6677 0.4340 C 0 0 0 0 0 0 2.3918 -7.9476 0.8396 C 0 0 0 0 0 0 2.7205 -8.4735 2.1638 C 0 0 0 0 0 0 2.7384 -7.6871 3.1283 O 0 0 0 0 0 0 5.0565 0.4831 -0.4165 H 0 0 0 0 0 0 5.8349 -0.7726 0.5475 H 0 0 0 0 0 0 6.3461 -0.4934 -1.1090 H 0 0 0 0 0 0 4.8960 -2.5336 -0.9884 H 0 0 0 0 0 0 4.2063 -1.2852 -1.9910 H 0 0 0 0 0 0 4.0330 -1.4568 1.8513 H 0 0 0 0 0 0 2.4004 -2.0931 1.8413 H 0 0 0 0 0 0 3.7386 -3.1008 1.3031 H 0 0 0 0 0 0 3.1846 -4.2042 -0.7669 H 0 0 0 0 0 0 -0.6165 -4.4883 -2.7603 H 0 0 0 0 0 0 0.5522 -0.5698 0.9906 H 0 0 0 0 0 0 -1.0022 -0.6636 0.1772 H 0 0 0 0 0 0 0.7698 1.8398 0.3047 H 0 0 0 0 0 0 -0.7906 1.7470 -0.5106 H 0 0 0 0 0 0 -0.7006 1.5820 1.2430 H 0 0 0 0 0 0 -2.5817 -2.3865 -0.7911 H 0 0 0 0 0 0 -3.5454 -1.9948 -2.2077 H 0 0 0 0 0 0 -2.7450 -3.5575 -2.0948 H 0 0 0 0 0 0 -1.5790 -3.0127 -4.4064 H 0 0 0 0 0 0 -2.4151 -1.4859 -4.4107 H 0 0 0 0 0 0 -0.2039 -0.2723 -4.5255 H 0 0 0 0 0 0 0.6291 -1.8213 -4.5909 H 0 0 0 0 0 0 -0.4524 -1.3491 -5.8967 H 0 0 0 0 0 0 1.2020 -6.2379 -4.1928 H 0 0 0 0 0 0 1.9917 -5.7724 1.0348 H 0 0 0 0 0 0 2.9654 -9.6982 2.2222 O 0 5 0 0 0 0 2.3841 -8.8293 -0.2033 N 0 3 0 0 0 0 2.5985 -9.8108 -0.0486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 55 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 54 -1 55 1 M END > ZINC03868955 > 3_S_6_2_5_4 > 15_R_10_18_17_16 > -49.2351 > 0.000118543 > 1 > 3_S_6_2_5_4 > 15_R_10_18_17_16 > 3_S_6_2_5_4 > 15_R_10_18_17_16 > ZINC03868955-463 $$$$ ZINC03873694 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.5435 4.0400 1.4615 C 0 0 0 0 0 0 2.6864 2.7816 1.2994 C 0 0 0 0 0 0 1.3302 3.1610 1.1575 O 0 0 0 0 0 0 0.3901 2.2150 0.9706 C 0 0 0 0 0 0 0.6387 1.0071 0.9478 O 0 0 0 0 0 0 -0.9797 2.7802 0.8018 C 0 0 0 0 0 0 -1.2245 4.1738 0.8655 C 0 0 0 0 0 0 -2.5273 4.6801 0.6934 C 0 0 0 0 0 0 -3.6019 3.8035 0.4444 C 0 0 0 0 0 0 -3.3677 2.4152 0.3793 C 0 0 0 0 0 0 -2.0660 1.9072 0.5612 C 0 0 0 0 0 0 -4.9109 4.3105 0.2613 N 0 0 0 0 0 0 -5.3210 5.1324 -0.7879 C 0 0 0 0 0 0 -6.6561 5.3759 -0.6257 C 0 0 0 0 0 0 -7.0924 4.6917 0.5397 C 0 0 0 0 0 0 -6.0112 4.0554 1.0805 C 0 0 0 0 0 0 -5.9250 3.2242 2.2790 C 0 0 0 0 0 0 -6.8187 2.1482 2.4511 C 0 0 0 0 0 0 -6.7567 1.3350 3.5996 C 0 0 0 0 0 0 -5.7945 1.5910 4.6076 C 0 0 0 0 0 0 -4.9098 2.6736 4.4378 C 0 0 0 0 0 0 -4.9751 3.4846 3.2887 C 0 0 0 0 0 0 -5.6612 0.8483 5.7607 O 0 0 0 0 0 0 -6.5188 -0.2687 5.9377 C 0 0 0 0 0 0 -4.3963 5.6196 -1.8692 C 0 0 0 0 0 0 -3.9730 7.0880 -1.6849 C 0 0 0 0 0 0 -2.8643 7.4909 -2.6554 C 0 0 0 0 0 0 -2.7950 6.8909 -3.7503 O 0 0 0 0 0 0 3.4457 4.6923 0.5930 H 0 0 0 0 0 0 3.2426 4.6080 2.3420 H 0 0 0 0 0 0 4.5968 3.7824 1.5704 H 0 0 0 0 0 0 2.8001 2.1315 2.1681 H 0 0 0 0 0 0 3.0070 2.2186 0.4216 H 0 0 0 0 0 0 -0.4203 4.8755 1.0338 H 0 0 0 0 0 0 -2.6993 5.7455 0.7355 H 0 0 0 0 0 0 -4.1912 1.7433 0.1885 H 0 0 0 0 0 0 -1.9028 0.8406 0.5049 H 0 0 0 0 0 0 -7.2531 5.9873 -1.2865 H 0 0 0 0 0 0 -8.0911 4.6776 0.9489 H 0 0 0 0 0 0 -7.5541 1.9422 1.6872 H 0 0 0 0 0 0 -7.4596 0.5211 3.6805 H 0 0 0 0 0 0 -4.1713 2.8845 5.1967 H 0 0 0 0 0 0 -4.2887 4.3117 3.1779 H 0 0 0 0 0 0 -6.2805 -0.7589 6.8814 H 0 0 0 0 0 0 -7.5654 0.0357 5.9792 H 0 0 0 0 0 0 -6.3861 -1.0029 5.1419 H 0 0 0 0 0 0 -3.5112 4.9868 -1.9421 H 0 0 0 0 0 0 -4.8912 5.5186 -2.8356 H 0 0 0 0 0 0 -4.8224 7.7536 -1.8291 H 0 0 0 0 0 0 -3.6073 7.2561 -0.6739 H 0 0 0 0 0 0 -2.1020 8.4066 -2.2796 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC03873694 > 1.00276 > 0.000104966 > 1 > ZINC03873694-464 $$$$ ZINC03873713 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.1190 2.4298 -3.1126 C 0 0 0 0 0 0 -3.4623 3.6581 -2.4809 C 0 0 0 0 0 0 -2.8260 3.2491 -1.2812 O 0 0 0 0 0 0 -1.9861 4.1473 -0.6536 C 0 0 0 0 0 0 -1.9970 5.5422 -0.9031 C 0 0 0 0 0 0 -1.1196 6.3982 -0.2088 C 0 0 0 0 0 0 -0.2295 5.8720 0.7457 C 0 0 0 0 0 0 -0.2139 4.4888 1.0023 C 0 0 0 0 0 0 -1.0806 3.6276 0.2980 C 0 0 0 0 0 0 -1.0859 2.3041 0.5204 N 0 0 0 0 0 0 -0.0943 1.3365 0.4810 C 0 0 0 0 0 0 -0.3719 0.0436 0.3619 N 0 0 0 0 0 0 0.7796 -0.7591 0.3241 C 0 0 0 0 0 0 1.9409 -0.0279 0.4528 C 0 0 0 0 0 0 1.6231 1.6822 0.5919 S 0 0 0 0 0 0 3.3550 -0.5374 0.4756 C 0 0 0 0 0 0 4.0621 -0.4757 -0.8821 C 0 0 0 0 0 0 3.3748 -0.3048 -1.9137 O 0 0 0 0 0 0 0.6306 -2.2122 0.1715 C 0 0 0 0 0 0 1.2318 -2.8345 -0.9415 C 0 0 0 0 0 0 1.1356 -4.2261 -1.1352 C 0 0 0 0 0 0 0.4176 -5.0094 -0.2114 C 0 0 0 0 0 0 -0.1885 -4.4009 0.9041 C 0 0 0 0 0 0 -0.0826 -3.0074 1.1071 C 0 0 0 0 0 0 -0.7261 -2.3905 2.3367 C 0 0 0 0 0 0 1.8081 -4.8637 -2.3322 C 0 0 0 0 0 0 -3.3738 1.6649 -3.3346 H 0 0 0 0 0 0 -4.8560 1.9915 -2.4397 H 0 0 0 0 0 0 -4.6221 2.6888 -4.0438 H 0 0 0 0 0 0 -4.2198 4.4139 -2.2696 H 0 0 0 0 0 0 -2.7359 4.0838 -3.1755 H 0 0 0 0 0 0 -2.6745 5.9773 -1.6201 H 0 0 0 0 0 0 -1.1312 7.4599 -0.4073 H 0 0 0 0 0 0 0.4442 6.5245 1.2811 H 0 0 0 0 0 0 0.4683 4.0909 1.7389 H 0 0 0 0 0 0 -1.9368 1.9036 0.1534 H 0 0 0 0 0 0 3.9448 0.0363 1.1890 H 0 0 0 0 0 0 3.3789 -1.5723 0.8142 H 0 0 0 0 0 0 1.7792 -2.2254 -1.6492 H 0 0 0 0 0 0 0.3355 -6.0769 -0.3512 H 0 0 0 0 0 0 -0.7301 -5.0124 1.6096 H 0 0 0 0 0 0 -1.6160 -1.8289 2.0519 H 0 0 0 0 0 0 -1.0181 -3.1514 3.0598 H 0 0 0 0 0 0 -0.0332 -1.7080 2.8299 H 0 0 0 0 0 0 1.1366 -4.8532 -3.1904 H 0 0 0 0 0 0 2.7117 -4.3126 -2.5986 H 0 0 0 0 0 0 2.0919 -5.8944 -2.1208 H 0 0 0 0 0 0 5.3031 -0.6220 -0.8619 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M CHG 1 48 -1 M END > ZINC03873713 > -12.3322 > 7.83842e-05 > 1 > ZINC03873713-465 $$$$ ZINC03874121 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.5259 5.7350 0.1733 C 0 0 0 0 0 0 2.5069 4.2266 0.3084 C 0 0 0 0 0 0 3.5983 3.5521 0.8861 C 0 0 0 0 0 0 3.5744 2.1510 1.0141 C 0 0 0 0 0 0 2.4602 1.4004 0.5709 C 0 0 0 0 0 0 1.3640 2.0840 -0.0155 C 0 0 0 0 0 0 1.3944 3.4892 -0.1394 C 0 0 0 0 0 0 0.1435 1.3451 -0.5564 C 0 0 0 0 0 0 0.1909 -0.2129 -0.4515 C 0 0 2 0 0 0 1.1529 -0.6622 0.6828 C 0 0 0 0 0 0 2.4289 0.0527 0.7066 N 0 0 0 0 0 0 3.6042 -0.7534 1.0253 C 0 0 0 0 0 0 0.5705 -0.8408 -1.8006 C 0 0 0 0 0 0 -0.0528 -1.7353 -2.4421 N 0 0 0 0 0 0 -1.2575 -2.2362 -1.9553 C 0 0 0 0 0 0 -1.8045 -3.1638 -2.5483 O 0 0 0 0 0 0 -1.8322 -1.6852 -0.8448 N 0 0 0 0 0 0 -1.2209 -0.7410 -0.0819 C 0 0 0 0 0 0 -1.7555 -0.2955 0.9401 O 0 0 0 0 0 0 -3.1684 -2.1711 -0.4257 C 0 0 0 0 0 0 -3.0674 -3.3607 0.5462 C 0 0 0 0 0 0 -4.4348 -3.8477 0.9804 C 0 0 0 0 0 0 -5.0553 -3.2959 2.1187 C 0 0 0 0 0 0 -6.3292 -3.7434 2.5202 C 0 0 0 0 0 0 -7.0012 -4.7510 1.7837 C 0 0 0 0 0 0 -6.3721 -5.2928 0.6452 C 0 0 0 0 0 0 -5.0989 -4.8469 0.2421 C 0 0 0 0 0 0 -8.2462 -5.2470 2.1035 O 0 0 0 0 0 0 -8.9042 -4.7173 3.2447 C 0 0 0 0 0 0 1.7254 -0.3477 -2.3618 O 0 0 0 0 0 0 2.0525 6.1958 1.0405 H 0 0 0 0 0 0 3.5478 6.1083 0.1006 H 0 0 0 0 0 0 1.9887 6.0518 -0.7211 H 0 0 0 0 0 0 4.4576 4.1036 1.2382 H 0 0 0 0 0 0 4.4230 1.6674 1.4720 H 0 0 0 0 0 0 0.5569 4.0046 -0.5865 H 0 0 0 0 0 0 -0.0169 1.6598 -1.5884 H 0 0 0 0 0 0 -0.7033 1.7530 -0.0034 H 0 0 0 0 0 0 0.6884 -0.4885 1.6555 H 0 0 0 0 0 0 1.3119 -1.7397 0.6212 H 0 0 0 0 0 0 3.4438 -1.8135 0.8276 H 0 0 0 0 0 0 4.4584 -0.4410 0.4229 H 0 0 0 0 0 0 3.8673 -0.6434 2.0781 H 0 0 0 0 0 0 -3.7504 -1.3714 0.0366 H 0 0 0 0 0 0 -3.7711 -2.4582 -1.2897 H 0 0 0 0 0 0 -2.5297 -4.1881 0.0805 H 0 0 0 0 0 0 -2.4957 -3.0819 1.4328 H 0 0 0 0 0 0 -4.5570 -2.5236 2.6871 H 0 0 0 0 0 0 -6.7696 -3.2953 3.3972 H 0 0 0 0 0 0 -6.8756 -6.0591 0.0745 H 0 0 0 0 0 0 -4.6370 -5.2726 -0.6373 H 0 0 0 0 0 0 -9.8702 -5.2080 3.3628 H 0 0 0 0 0 0 -8.3301 -4.8965 4.1547 H 0 0 0 0 0 0 -9.0889 -3.6476 3.1373 H 0 0 0 0 0 0 1.8437 -0.8524 -3.1512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03874121 > 9_S_18_13_10_8 > 4.73975 > 4.93318e-05 > 1 > 9_S_18_13_10_8 > 9_S_18_13_10_8 > ZINC03874121-466 $$$$ ZINC03885045 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 10.8193 -7.6656 -1.4441 C 0 0 0 0 0 0 10.6825 -7.3043 0.0406 C 0 0 0 0 0 0 10.6456 -5.8561 0.2510 N 0 0 0 0 0 0 11.9645 -5.2890 0.5358 C 0 0 0 0 0 0 12.2376 -5.1989 2.0428 C 0 0 0 0 0 0 9.5006 -5.1147 0.1929 C 0 0 0 0 0 0 9.4883 -3.7493 0.5667 C 0 0 0 0 0 0 8.3063 -2.9867 0.5063 C 0 0 0 0 0 0 7.0948 -3.5557 0.0666 C 0 0 0 0 0 0 7.0964 -4.9172 -0.3034 C 0 0 0 0 0 0 8.2783 -5.6807 -0.2437 C 0 0 0 0 0 0 5.8917 -2.6996 0.0583 C 0 0 0 0 0 0 4.5845 -3.0382 0.0898 C 0 0 0 0 0 0 3.9671 -4.4249 0.2041 C 0 0 0 0 0 0 2.4604 -4.1997 0.4518 C 0 0 0 0 0 0 2.2781 -2.7086 0.2740 C 0 0 0 0 0 0 3.4875 -2.0737 0.0675 C 0 0 0 0 0 0 3.6365 -0.7503 -0.0887 N 0 0 0 0 0 0 2.5097 -0.0066 -0.0550 C 0 0 0 0 0 0 2.6566 1.3839 -0.2447 C 0 0 0 0 0 0 1.5492 2.2493 -0.2425 C 0 0 0 0 0 0 0.2633 1.7220 -0.0514 C 0 0 0 0 0 0 0.0952 0.3387 0.1411 C 0 0 0 0 0 0 1.2059 -0.5461 0.1520 C 0 0 0 0 0 0 1.0783 -1.9596 0.3419 C 0 0 0 0 0 0 -0.2379 -2.6537 0.6151 C 0 0 0 0 0 0 -0.4468 -3.7772 0.1040 O 0 0 0 0 0 0 10.8411 -8.7470 -1.5781 H 0 0 0 0 0 0 9.9883 -7.2758 -2.0317 H 0 0 0 0 0 0 11.7397 -7.2603 -1.8643 H 0 0 0 0 0 0 11.5181 -7.7360 0.5937 H 0 0 0 0 0 0 9.7951 -7.7714 0.4689 H 0 0 0 0 0 0 12.7371 -5.9001 0.0667 H 0 0 0 0 0 0 12.0633 -4.3087 0.0686 H 0 0 0 0 0 0 13.2220 -4.7716 2.2327 H 0 0 0 0 0 0 11.5017 -4.5745 2.5491 H 0 0 0 0 0 0 12.2085 -6.1847 2.5070 H 0 0 0 0 0 0 10.3792 -3.2558 0.9191 H 0 0 0 0 0 0 8.3339 -1.9506 0.8102 H 0 0 0 0 0 0 6.2023 -5.3984 -0.6606 H 0 0 0 0 0 0 8.2158 -6.7112 -0.5529 H 0 0 0 0 0 0 6.0966 -1.6407 -0.0119 H 0 0 0 0 0 0 4.0768 -4.9299 -0.7550 H 0 0 0 0 0 0 4.4368 -5.0282 0.9808 H 0 0 0 0 0 0 2.1634 -4.4870 1.4611 H 0 0 0 0 0 0 1.8510 -4.7599 -0.2585 H 0 0 0 0 0 0 3.6483 1.7762 -0.3963 H 0 0 0 0 0 0 1.6852 3.3102 -0.3893 H 0 0 0 0 0 0 -0.6026 2.3689 -0.0479 H 0 0 0 0 0 0 -0.9078 -0.0365 0.2832 H 0 0 0 0 0 0 -1.0803 -2.1090 1.3633 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC03885045 > -14.5129 > 6.17324e-05 > 1 > ZINC03885045-467 $$$$ ZINC03889272 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -4.4199 -0.6918 -3.4264 C 0 0 0 0 0 0 -3.3363 -0.2772 -2.4543 C 0 0 0 0 0 0 -2.0876 0.1707 -2.9329 C 0 0 0 0 0 0 -1.0797 0.5547 -2.0267 C 0 0 0 0 0 0 -1.3115 0.4974 -0.6375 C 0 0 0 0 0 0 -2.5579 0.0395 -0.1611 C 0 0 0 0 0 0 -3.5675 -0.3451 -1.0648 C 0 0 0 0 0 0 -0.2177 0.9296 0.3362 C 0 0 2 0 0 0 0.4694 1.5727 -0.2155 H 0 0 0 0 0 0 0.5982 -0.3054 0.8072 C 0 0 0 0 0 0 1.7680 0.0149 1.7457 C 0 0 0 0 0 0 1.5158 0.6946 2.7679 O 0 0 0 0 0 0 -0.7020 1.7509 1.4432 N 0 0 0 0 0 0 -1.2657 3.0033 1.4023 C 0 0 0 0 0 0 -1.6887 3.4458 0.2322 N 0 0 0 0 0 0 -2.2446 4.6395 0.2970 C 0 0 0 0 0 0 -2.3880 5.3908 1.3789 N 0 0 0 0 0 0 -1.9076 4.8170 2.4734 C 0 0 0 0 0 0 -1.3445 3.6242 2.5623 N 0 0 0 0 0 0 -2.0083 5.5574 3.6643 N 0 0 0 0 0 0 -2.3634 6.9848 3.6720 C 0 0 0 0 0 0 -3.1909 7.3912 4.9037 C 0 0 0 0 0 0 -2.4894 6.9839 6.2011 C 0 0 0 0 0 0 -2.2161 5.4788 6.1659 C 0 0 0 0 0 0 -1.4020 5.0858 4.9209 C 0 0 0 0 0 0 -2.7570 5.1572 -0.9050 N 0 0 0 0 0 0 -3.4742 6.4392 -0.9641 C 0 0 0 0 0 0 -3.2315 7.2028 -2.2777 C 0 0 0 0 0 0 -3.5393 6.3281 -3.4951 C 0 0 0 0 0 0 -2.7009 5.0506 -3.4130 C 0 0 0 0 0 0 -2.9479 4.3044 -2.0910 C 0 0 0 0 0 0 -4.3400 -1.7572 -3.6423 H 0 0 0 0 0 0 -5.4085 -0.4963 -3.0104 H 0 0 0 0 0 0 -4.3325 -0.1412 -4.3632 H 0 0 0 0 0 0 -1.8935 0.2223 -3.9937 H 0 0 0 0 0 0 -0.1246 0.9006 -2.3934 H 0 0 0 0 0 0 -2.7313 -0.0069 0.9042 H 0 0 0 0 0 0 -4.5160 -0.6903 -0.6817 H 0 0 0 0 0 0 -0.0524 -1.0079 1.3265 H 0 0 0 0 0 0 0.9932 -0.8352 -0.0596 H 0 0 0 0 0 0 -0.1329 1.5751 2.2786 H 0 0 0 0 0 0 -1.4382 7.5604 3.6348 H 0 0 0 0 0 0 -2.9286 7.2651 2.7833 H 0 0 0 0 0 0 -4.1723 6.9178 4.8514 H 0 0 0 0 0 0 -3.3658 8.4673 4.8934 H 0 0 0 0 0 0 -3.1052 7.2381 7.0640 H 0 0 0 0 0 0 -1.5509 7.5296 6.3057 H 0 0 0 0 0 0 -3.1598 4.9316 6.1657 H 0 0 0 0 0 0 -1.6827 5.1712 7.0658 H 0 0 0 0 0 0 -1.2865 4.0012 4.9317 H 0 0 0 0 0 0 -0.3927 5.4933 4.9843 H 0 0 0 0 0 0 -4.5377 6.2374 -0.8350 H 0 0 0 0 0 0 -3.1864 7.0932 -0.1407 H 0 0 0 0 0 0 -2.1921 7.5321 -2.3159 H 0 0 0 0 0 0 -3.8421 8.1058 -2.2994 H 0 0 0 0 0 0 -3.3201 6.8673 -4.4168 H 0 0 0 0 0 0 -4.6002 6.0763 -3.5156 H 0 0 0 0 0 0 -1.6412 5.2971 -3.4934 H 0 0 0 0 0 0 -2.9285 4.3944 -4.2535 H 0 0 0 0 0 0 -2.2951 3.4306 -2.0774 H 0 0 0 0 0 0 -3.9646 3.9121 -2.0641 H 0 0 0 0 0 0 2.8894 -0.4415 1.4362 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 13 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 62 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC03889272 > 8_S_13_5_10_9 > -185.657 > 0.000112924 > 1 > 8_S_13_5_10_9 > 8_S_13_5_10_9 > ZINC03889272-468 $$$$ ZINC03889393 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.9225 -1.1849 1.5530 C 0 0 0 0 0 0 1.4114 0.1364 1.0771 C 0 0 0 0 0 0 0.1544 0.6691 1.1403 C 0 0 0 0 0 0 0.2061 1.9536 0.5371 C 0 0 0 0 0 0 1.4894 2.1975 0.1197 C 0 0 0 0 0 0 2.2337 1.0678 0.4507 N 0 0 0 0 0 0 3.6077 0.8847 0.1950 C 0 0 0 0 0 0 4.5497 1.1123 1.2140 C 0 0 0 0 0 0 5.9221 0.9287 0.9567 C 0 0 0 0 0 0 6.3740 0.5152 -0.3207 C 0 0 0 0 0 0 5.4099 0.2919 -1.3345 C 0 0 0 0 0 0 4.0370 0.4756 -1.0801 C 0 0 0 0 0 0 7.6986 0.3381 -0.5674 N 0 0 0 0 0 0 8.1983 -0.3705 -1.7433 C 0 0 0 0 0 0 8.7435 0.8528 0.3147 C 0 0 0 0 0 0 2.0900 3.3929 -0.5613 C 0 0 0 0 0 0 -0.9698 2.8437 0.4081 C 0 0 0 0 0 0 -0.9622 3.9816 -0.1607 N 0 0 0 0 0 0 -2.1295 4.7561 -0.2070 C 0 0 0 0 0 0 -2.3367 5.5551 -1.3487 C 0 0 0 0 0 0 -3.4834 6.3625 -1.4607 C 0 0 0 0 0 0 -4.4382 6.3864 -0.4273 C 0 0 0 0 0 0 -4.2463 5.6021 0.7411 C 0 0 0 0 0 0 -3.0849 4.8044 0.8399 C 0 0 0 0 0 0 -5.2454 5.5964 1.8731 C 0 0 0 0 0 0 -6.2624 6.3250 1.7674 O 0 0 0 0 0 0 -5.5419 7.1763 -0.5716 O 0 0 0 0 0 0 2.3841 -1.7414 0.7371 H 0 0 0 0 0 0 2.6655 -1.0537 2.3397 H 0 0 0 0 0 0 1.1124 -1.7927 1.9561 H 0 0 0 0 0 0 -0.7132 0.1902 1.5711 H 0 0 0 0 0 0 4.2154 1.4285 2.1911 H 0 0 0 0 0 0 6.6160 1.1043 1.7636 H 0 0 0 0 0 0 5.7044 -0.0119 -2.3266 H 0 0 0 0 0 0 3.3101 0.3073 -1.8609 H 0 0 0 0 0 0 8.1293 0.2637 -2.6280 H 0 0 0 0 0 0 9.2392 -0.6743 -1.6269 H 0 0 0 0 0 0 7.6203 -1.2780 -1.9236 H 0 0 0 0 0 0 8.5127 1.8695 0.6361 H 0 0 0 0 0 0 8.8381 0.2243 1.2010 H 0 0 0 0 0 0 9.7157 0.8885 -0.1783 H 0 0 0 0 0 0 1.8123 4.3088 -0.0390 H 0 0 0 0 0 0 3.1779 3.3588 -0.5958 H 0 0 0 0 0 0 1.7217 3.4735 -1.5839 H 0 0 0 0 0 0 -1.8922 2.4427 0.8382 H 0 0 0 0 0 0 -1.6135 5.5461 -2.1494 H 0 0 0 0 0 0 -3.6365 6.9666 -2.3415 H 0 0 0 0 0 0 -2.9482 4.2337 1.7468 H 0 0 0 0 0 0 -6.0374 7.0322 0.2538 H 0 0 0 0 0 0 -5.0383 4.8685 2.8697 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 27 49 1 0 0 0 M CHG 1 50 -1 M END > ZINC03889393 > 13.5658 > 7.83967e-05 > 1 > ZINC03889393-469 $$$$ ZINC03889631 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.6591 -0.5928 3.0748 C 0 0 0 0 0 0 0.3119 0.2258 2.2869 C 0 0 0 0 0 0 0.2313 1.5289 1.8876 C 0 0 0 0 0 0 1.4087 1.8288 1.1462 C 0 0 0 0 0 0 2.1995 0.7086 1.1203 C 0 0 0 0 0 0 1.5193 -0.2818 1.8233 N 0 0 0 0 0 0 1.9767 -1.5990 2.0314 C 0 0 0 0 0 0 2.9745 -1.8556 2.9888 C 0 0 0 0 0 0 3.4329 -3.1716 3.1921 C 0 0 0 0 0 0 2.9015 -4.2510 2.4440 C 0 0 0 0 0 0 1.8964 -3.9730 1.4852 C 0 0 0 0 0 0 1.4372 -2.6578 1.2793 C 0 0 0 0 0 0 3.3443 -5.5206 2.6415 N 0 0 0 0 0 0 2.6278 -6.6935 2.1454 C 0 0 0 0 0 0 4.5678 -5.8290 3.3778 C 0 0 0 0 0 0 3.5354 0.4460 0.4919 C 0 0 0 0 0 0 1.7613 3.1352 0.5202 C 0 0 0 0 0 0 1.0236 4.1111 0.1582 N 0 0 0 0 0 0 -0.3691 4.0382 0.2206 C 0 0 0 0 0 0 -1.0987 3.1787 -0.6318 C 0 0 0 0 0 0 -2.5024 3.1013 -0.5304 C 0 0 0 0 0 0 -3.2004 3.8896 0.4102 C 0 0 0 0 0 0 -2.4700 4.7727 1.2353 C 0 0 0 0 0 0 -1.0659 4.8524 1.1373 C 0 0 0 0 0 0 -4.6979 3.7881 0.5329 C 0 0 0 0 0 0 -5.2813 4.4988 1.3825 O 0 0 0 0 0 0 -1.0673 -1.4016 2.4689 H 0 0 0 0 0 0 -0.1843 -1.0273 3.9543 H 0 0 0 0 0 0 -1.4953 0.0201 3.4133 H 0 0 0 0 0 0 -0.5969 2.1904 2.1023 H 0 0 0 0 0 0 3.3816 -1.0409 3.5690 H 0 0 0 0 0 0 4.1903 -3.3337 3.9427 H 0 0 0 0 0 0 1.4655 -4.7583 0.8842 H 0 0 0 0 0 0 0.6712 -2.4562 0.5445 H 0 0 0 0 0 0 2.7902 -6.8144 1.0736 H 0 0 0 0 0 0 2.9491 -7.6106 2.6404 H 0 0 0 0 0 0 1.5557 -6.5957 2.3223 H 0 0 0 0 0 0 4.4013 -5.7308 4.4512 H 0 0 0 0 0 0 4.9187 -6.8430 3.1826 H 0 0 0 0 0 0 5.3739 -5.1525 3.0902 H 0 0 0 0 0 0 3.5614 -0.5350 0.0169 H 0 0 0 0 0 0 3.7668 1.1806 -0.2787 H 0 0 0 0 0 0 4.3266 0.4810 1.2404 H 0 0 0 0 0 0 2.8346 3.2576 0.3573 H 0 0 0 0 0 0 -0.5866 2.5600 -1.3523 H 0 0 0 0 0 0 -3.0609 2.4313 -1.1679 H 0 0 0 0 0 0 -3.0043 5.3834 1.9486 H 0 0 0 0 0 0 -0.5261 5.5286 1.7821 H 0 0 0 0 0 0 -5.3098 2.9902 -0.2130 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 M CHG 1 49 -1 M END > ZINC03889631 > 19.5713 > 0.000131491 > 1 > ZINC03889631-470 $$$$ ZINC03889643 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.0295 -1.1156 -4.0078 C 0 0 0 0 0 0 4.8645 -1.2255 -3.0786 C 0 0 0 0 0 0 4.2364 -2.3369 -2.5957 C 0 0 0 0 0 0 3.1653 -1.9026 -1.7659 C 0 0 0 0 0 0 3.1679 -0.5319 -1.7374 C 0 0 0 0 0 0 4.2190 -0.1153 -2.5499 N 0 0 0 0 0 0 4.5761 1.2243 -2.8159 C 0 0 0 0 0 0 5.3023 1.9872 -1.9337 C 0 0 0 0 0 0 5.5542 3.3174 -2.4227 C 0 0 0 0 0 0 5.0073 3.5226 -3.6712 C 0 0 0 0 0 0 4.1837 2.1009 -4.2623 S 0 0 0 0 0 0 5.0523 4.7583 -4.5102 C 0 0 0 0 0 0 6.3247 4.3740 -1.6736 C 0 0 0 0 0 0 5.7945 1.5961 -0.6522 C 0 0 0 0 0 0 6.1965 1.3244 0.3992 N 0 0 0 0 0 0 2.2757 0.4471 -1.0352 C 0 0 0 0 0 0 2.2078 -2.7696 -1.0224 C 0 0 0 0 0 0 1.8335 -3.9693 -1.2420 N 0 0 0 0 0 0 2.2417 -4.6648 -2.3821 C 0 0 0 0 0 0 3.0891 -5.7836 -2.2455 C 0 0 0 0 0 0 3.5363 -6.4813 -3.3861 C 0 0 0 0 0 0 3.1332 -6.0812 -4.6790 C 0 0 0 0 0 0 2.2568 -4.9820 -4.8098 C 0 0 0 0 0 0 1.8070 -4.2826 -3.6718 C 0 0 0 0 0 0 3.6314 -6.8120 -5.8979 C 0 0 0 0 0 0 4.4120 -7.7783 -5.7428 O 0 0 0 0 0 0 6.8457 -0.5567 -3.5508 H 0 0 0 0 0 0 6.4066 -2.1045 -4.2713 H 0 0 0 0 0 0 5.7431 -0.6156 -4.9331 H 0 0 0 0 0 0 4.5143 -3.3558 -2.8290 H 0 0 0 0 0 0 6.0814 5.0332 -4.7422 H 0 0 0 0 0 0 4.5273 4.6134 -5.4550 H 0 0 0 0 0 0 4.5825 5.5961 -3.9947 H 0 0 0 0 0 0 7.3440 4.0458 -1.4674 H 0 0 0 0 0 0 6.3962 5.3098 -2.2268 H 0 0 0 0 0 0 5.8530 4.6025 -0.7174 H 0 0 0 0 0 0 2.7307 0.7837 -0.1038 H 0 0 0 0 0 0 2.0791 1.3218 -1.6553 H 0 0 0 0 0 0 1.3102 0.0021 -0.7959 H 0 0 0 0 0 0 1.7695 -2.2777 -0.1509 H 0 0 0 0 0 0 3.4152 -6.1011 -1.2670 H 0 0 0 0 0 0 4.1993 -7.3283 -3.2844 H 0 0 0 0 0 0 1.9412 -4.6798 -5.7979 H 0 0 0 0 0 0 1.1448 -3.4402 -3.7980 H 0 0 0 0 0 0 3.2554 -6.4242 -7.0274 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 3 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 M CHG 1 45 -1 M END > ZINC03889643 > 26.8304 > 9.20959e-05 > 1 > ZINC03889643-471 $$$$ ZINC03889691 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.6465 2.4520 -0.7352 C 0 0 0 0 0 0 0.7789 3.6642 0.1684 C 0 0 0 0 0 0 -0.3555 4.4614 0.4349 C 0 0 0 0 0 0 -0.2658 5.5943 1.2737 C 0 0 0 0 0 0 0.9806 5.9271 1.8471 C 0 0 0 0 0 0 2.1193 5.1395 1.5887 C 0 0 0 0 0 0 2.0207 4.0099 0.7527 C 0 0 0 0 0 0 3.1772 3.2324 0.5172 N 0 0 0 0 0 0 4.0795 3.4343 -0.5199 C 0 0 0 0 0 0 5.0562 2.4853 -0.4077 C 0 0 0 0 0 0 4.7430 1.6777 0.7226 C 0 0 0 0 0 0 3.5916 2.1550 1.2925 C 0 0 0 0 0 0 2.8060 1.7230 2.4950 C 0 0 0 0 0 0 5.5381 0.5324 1.2425 C 0 0 0 0 0 0 6.3354 -0.2604 0.6367 N 0 0 0 0 0 0 6.4978 -0.2361 -0.7485 C 0 0 0 0 0 0 5.4320 -0.5331 -1.6258 C 0 0 0 0 0 0 5.6301 -0.5118 -3.0193 C 0 0 0 0 0 0 6.8984 -0.2074 -3.5633 C 0 0 0 0 0 0 7.9661 0.0656 -2.6788 C 0 0 0 0 0 0 7.7687 0.0447 -1.2850 C 0 0 0 0 0 0 7.0879 -0.1840 -4.9041 N 0 0 0 0 0 0 7.9594 0.7714 -5.5907 C 0 0 0 0 0 0 8.8719 0.0611 -6.6075 C 0 0 0 0 0 0 8.0793 -0.6786 -7.5314 O 0 0 0 0 0 0 7.3082 -1.6779 -6.8709 C 0 0 0 0 0 0 6.3548 -1.0322 -5.8453 C 0 0 0 0 0 0 3.9027 4.5355 -1.5151 C 0 0 0 0 0 0 -1.4827 6.4351 1.5539 C 0 0 0 0 0 0 -2.5711 6.1090 1.0295 O 0 0 0 0 0 0 0.9146 1.5452 -0.1936 H 0 0 0 0 0 0 -0.3743 2.3411 -1.1013 H 0 0 0 0 0 0 1.3081 2.5470 -1.5959 H 0 0 0 0 0 0 -1.3161 4.2188 0.0024 H 0 0 0 0 0 0 1.0471 6.7948 2.4880 H 0 0 0 0 0 0 3.0669 5.4023 2.0330 H 0 0 0 0 0 0 5.9061 2.3868 -1.0668 H 0 0 0 0 0 0 1.7459 1.6296 2.2570 H 0 0 0 0 0 0 3.1400 0.7584 2.8743 H 0 0 0 0 0 0 2.9013 2.4538 3.2984 H 0 0 0 0 0 0 5.4073 0.3665 2.3146 H 0 0 0 0 0 0 4.4525 -0.7613 -1.2320 H 0 0 0 0 0 0 4.7867 -0.7126 -3.6614 H 0 0 0 0 0 0 8.9554 0.2735 -3.0546 H 0 0 0 0 0 0 8.5973 0.2495 -0.6237 H 0 0 0 0 0 0 7.3298 1.4926 -6.1137 H 0 0 0 0 0 0 8.5597 1.3536 -4.8925 H 0 0 0 0 0 0 9.5767 -0.5997 -6.1001 H 0 0 0 0 0 0 9.4625 0.7945 -7.1567 H 0 0 0 0 0 0 7.9694 -2.3946 -6.3811 H 0 0 0 0 0 0 6.7365 -2.2332 -7.6146 H 0 0 0 0 0 0 5.8182 -1.8241 -5.3220 H 0 0 0 0 0 0 5.6070 -0.4272 -6.3597 H 0 0 0 0 0 0 3.9208 5.5086 -1.0236 H 0 0 0 0 0 0 4.6965 4.5198 -2.2615 H 0 0 0 0 0 0 2.9496 4.4415 -2.0358 H 0 0 0 0 0 0 -1.3634 7.4303 2.3032 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03889691 > 34.4385 > 9.27579e-05 > 1 > ZINC03889691-472 $$$$ ZINC03889831 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.2351 0.3326 -1.6656 C 0 0 0 0 0 0 -4.1214 -1.1919 -1.6459 C 0 0 0 0 0 0 -5.0716 -2.1163 -1.4279 C 0 0 0 0 0 0 -4.4296 -3.4261 -1.4710 C 0 0 0 0 0 0 -4.9919 -4.6592 -1.3701 C 0 0 0 0 0 0 -4.3673 -5.9935 -1.3349 C 0 0 0 0 0 0 -4.9280 -7.0195 -2.1244 C 0 0 0 0 0 0 -4.4034 -8.3266 -2.0807 C 0 0 0 0 0 0 -3.3111 -8.6347 -1.2423 C 0 0 0 0 0 0 -2.7462 -7.6071 -0.4564 C 0 0 0 0 0 0 -3.2704 -6.2988 -0.4988 C 0 0 0 0 0 0 -2.7653 -10.0369 -1.1818 C 0 0 0 0 0 0 -1.8071 -10.2777 -0.4131 O 0 0 0 0 0 0 -3.0170 -3.1656 -1.7318 C 0 0 0 0 0 0 -2.0857 -3.9556 -1.8707 O 0 0 0 0 0 0 -2.8927 -1.8267 -1.8322 N 0 0 0 0 0 0 -1.6310 -1.1362 -2.1215 C 0 0 0 0 0 0 -0.9395 -0.6620 -0.8293 C 0 0 0 0 0 0 0.3014 0.1698 -1.1005 C 0 0 0 0 0 0 0.3264 1.4992 -0.8846 C 0 0 0 0 0 0 1.5481 2.3754 -1.0982 C 0 0 0 0 0 0 2.8408 1.5527 -1.2290 C 0 0 0 0 0 0 2.6302 0.3349 -2.1370 C 0 0 0 0 0 0 1.5284 -0.5909 -1.5902 C 0 0 0 0 0 0 -6.5025 -1.7865 -1.1561 C 0 0 0 0 0 0 -6.9909 -0.6661 -1.3158 O 0 0 0 0 0 0 -7.2207 -2.8238 -0.7117 O 0 0 0 0 0 0 -8.5949 -2.6519 -0.4127 C 0 0 0 0 0 0 -4.8305 0.6486 -2.5226 H 0 0 0 0 0 0 -4.7406 0.6778 -0.7632 H 0 0 0 0 0 0 -3.2829 0.8561 -1.7094 H 0 0 0 0 0 0 -6.0542 -4.7359 -1.2272 H 0 0 0 0 0 0 -5.7704 -6.8152 -2.7672 H 0 0 0 0 0 0 -4.8360 -9.1124 -2.6836 H 0 0 0 0 0 0 -1.9081 -7.8408 0.1844 H 0 0 0 0 0 0 -2.8256 -5.5384 0.1241 H 0 0 0 0 0 0 -1.8045 -0.3053 -2.8042 H 0 0 0 0 0 0 -0.9690 -1.8090 -2.6688 H 0 0 0 0 0 0 -0.6608 -1.5200 -0.2153 H 0 0 0 0 0 0 -1.6376 -0.0770 -0.2297 H 0 0 0 0 0 0 -0.5665 2.0045 -0.5454 H 0 0 0 0 0 0 1.3844 2.9683 -1.9987 H 0 0 0 0 0 0 1.6376 3.0765 -0.2679 H 0 0 0 0 0 0 3.1581 1.2117 -0.2423 H 0 0 0 0 0 0 3.6467 2.1796 -1.6123 H 0 0 0 0 0 0 3.5608 -0.2226 -2.2490 H 0 0 0 0 0 0 2.3541 0.6758 -3.1358 H 0 0 0 0 0 0 1.9143 -1.1755 -0.7542 H 0 0 0 0 0 0 1.2469 -1.3065 -2.3626 H 0 0 0 0 0 0 -9.1478 -2.3324 -1.2970 H 0 0 0 0 0 0 -9.0197 -3.5940 -0.0666 H 0 0 0 0 0 0 -8.7315 -1.9069 0.3722 H 0 0 0 0 0 0 -3.2951 -10.9183 -1.8960 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 53 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03889831 > 41.704 > 6.94871e-05 > 1 > ZINC03889831-473 $$$$ ZINC03890068 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.3414 -2.4846 0.7818 C 0 0 0 0 0 0 -2.1274 -1.5532 0.8807 C 0 0 0 0 0 0 -1.5362 -1.2021 -0.4918 C 0 0 0 0 0 0 -0.3502 -0.3020 -0.3983 C 0 0 0 0 0 0 0.9720 -0.6355 -0.5073 C 0 0 0 0 0 0 1.8637 0.4702 -0.3471 C 0 0 0 0 0 0 1.2049 1.6738 -0.1525 C 0 0 0 0 0 0 -0.5306 1.4029 -0.1101 S 0 0 0 0 0 0 1.7559 2.9157 -0.0722 N 0 0 0 0 0 0 1.2700 4.0356 0.4866 C 0 0 0 0 0 0 0.2069 4.1165 1.1072 O 0 0 0 0 0 0 2.1655 5.2628 0.2950 C 0 0 1 0 0 0 2.2105 5.4382 -0.7823 H 0 0 0 0 0 0 1.7322 6.5842 0.9952 C 0 0 1 0 0 0 0.6611 6.7820 1.0472 H 0 0 0 0 0 0 2.4486 6.4603 2.3485 C 0 0 0 0 0 0 3.8412 6.3206 1.7133 C 0 0 1 0 0 0 4.6776 6.2857 2.4114 H 0 0 0 0 0 0 3.5889 5.0214 0.9011 C 0 0 2 0 0 0 3.5841 4.1812 1.5972 H 0 0 0 0 0 0 4.6131 4.6646 -0.1823 C 0 0 0 0 0 0 4.2174 3.8502 -1.0491 O 0 0 0 0 0 0 3.8224 7.5239 0.7914 C 0 0 0 0 0 0 2.5643 7.6910 0.3778 C 0 0 0 0 0 0 3.3146 0.2725 -0.4051 C 0 0 0 0 0 0 3.8521 -0.6489 -1.0274 O 0 0 0 0 0 0 4.0028 1.1340 0.3638 O 0 0 0 0 0 0 5.4210 1.1633 0.3219 C 0 0 0 0 0 0 5.9574 1.7399 1.6356 C 0 0 0 0 0 0 -3.0769 -3.4279 0.3034 H 0 0 0 0 0 0 -3.7364 -2.7126 1.7720 H 0 0 0 0 0 0 -4.1427 -2.0257 0.2020 H 0 0 0 0 0 0 -1.3594 -2.0222 1.4971 H 0 0 0 0 0 0 -2.4162 -0.6366 1.3973 H 0 0 0 0 0 0 -2.2984 -0.7228 -1.1073 H 0 0 0 0 0 0 -1.2560 -2.1163 -1.0163 H 0 0 0 0 0 0 1.3412 -1.6354 -0.6827 H 0 0 0 0 0 0 2.6975 3.0500 -0.4676 H 0 0 0 0 0 0 2.3494 7.3538 2.9674 H 0 0 0 0 0 0 2.1363 5.5926 2.9332 H 0 0 0 0 0 0 4.7031 8.0735 0.4934 H 0 0 0 0 0 0 2.1961 8.4150 -0.3329 H 0 0 0 0 0 0 5.8319 0.1636 0.1764 H 0 0 0 0 0 0 5.7436 1.7738 -0.5225 H 0 0 0 0 0 0 7.0458 1.7824 1.6203 H 0 0 0 0 0 0 5.5951 2.7561 1.7899 H 0 0 0 0 0 0 5.6488 1.1368 2.4884 H 0 0 0 0 0 0 5.7737 5.1134 -0.0802 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M CHG 1 48 -1 M END > ZINC03890068 > 12_S_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_S_21_12_17_20 > 31.6444 > 0.000136477 > 1 > 12_S_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_S_21_12_17_20 > 12_S_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_S_21_12_17_20 > ZINC03890068-474 $$$$ ZINC03890447 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -9.8329 2.2217 -0.7822 C 0 0 0 0 0 0 -8.4805 1.8757 -0.1867 C 0 0 0 0 0 0 -8.0577 2.5224 0.9937 C 0 0 0 0 0 0 -6.8042 2.2233 1.5599 C 0 0 0 0 0 0 -5.9578 1.2778 0.9496 C 0 0 0 0 0 0 -6.3839 0.6221 -0.2238 C 0 0 0 0 0 0 -7.6375 0.9179 -0.7995 C 0 0 0 0 0 0 -8.0569 0.2043 -2.0718 C 0 0 0 0 0 0 -4.6556 0.9704 1.5454 C 0 0 0 0 0 0 -4.4914 0.4524 2.8020 C 0 0 0 0 0 0 -2.8253 0.1550 3.1767 S 0 0 0 0 0 0 -2.3031 0.7610 1.6166 C 0 0 0 0 0 0 -3.3967 1.1626 0.8664 C 0 0 0 0 0 0 -3.2334 1.7300 -0.4783 C 0 0 0 0 0 0 -2.4452 1.2896 -1.3176 O 0 0 0 0 0 0 -3.9963 2.8138 -0.6986 O 0 0 0 0 0 0 -3.8422 3.5300 -1.9116 C 0 0 0 0 0 0 -0.9999 0.8479 1.2285 N 0 0 0 0 0 0 0.1381 0.6357 1.9103 C 0 0 0 0 0 0 0.2012 0.1460 3.0371 O 0 0 0 0 0 0 1.4333 1.0051 1.1770 C 0 0 0 0 0 0 1.2521 2.1442 0.1476 C 0 0 0 0 0 0 2.5679 2.6368 -0.4857 C 0 0 0 0 0 0 2.3369 3.7459 -1.5175 C 0 0 0 0 0 0 1.1651 4.1409 -1.7116 O 0 0 0 0 0 0 -10.4665 1.3361 -0.8304 H 0 0 0 0 0 0 -10.3508 2.9722 -0.1847 H 0 0 0 0 0 0 -9.7138 2.6204 -1.7898 H 0 0 0 0 0 0 -8.6887 3.2576 1.4710 H 0 0 0 0 0 0 -6.4835 2.7301 2.4584 H 0 0 0 0 0 0 -5.7347 -0.1093 -0.6837 H 0 0 0 0 0 0 -8.9744 -0.3608 -1.9084 H 0 0 0 0 0 0 -8.2271 0.9232 -2.8733 H 0 0 0 0 0 0 -7.2892 -0.4934 -2.4078 H 0 0 0 0 0 0 -5.2549 0.2085 3.5239 H 0 0 0 0 0 0 -2.8206 3.8996 -2.0166 H 0 0 0 0 0 0 -4.0725 2.8970 -2.7694 H 0 0 0 0 0 0 -4.5170 4.3854 -1.9266 H 0 0 0 0 0 0 -0.8463 1.2128 0.2960 H 0 0 0 0 0 0 2.1699 1.3033 1.9236 H 0 0 0 0 0 0 1.8256 0.1136 0.6880 H 0 0 0 0 0 0 0.5952 1.8173 -0.6605 H 0 0 0 0 0 0 0.7566 2.9942 0.6213 H 0 0 0 0 0 0 3.2406 3.0239 0.2786 H 0 0 0 0 0 0 3.0831 1.8170 -0.9850 H 0 0 0 0 0 0 3.3537 4.1783 -2.0981 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 M CHG 1 46 -1 M END > ZINC03890447 > -1.62759 > 9.45213e-05 > 1 > ZINC03890447-475 $$$$ ZINC03891060 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.3865 -2.1199 2.5293 C 0 0 0 0 0 0 3.3300 -2.0212 1.4256 C 0 0 0 0 0 0 3.2075 -0.6703 1.0223 O 0 0 0 0 0 0 2.3142 -0.3450 0.0637 C 0 0 0 0 0 0 1.6662 -1.2007 -0.5446 O 0 0 0 0 0 0 2.2320 1.1016 -0.1680 C 0 0 0 0 0 0 3.3793 1.9720 -0.2332 C 0 0 0 0 0 0 3.0386 3.2703 -0.5130 C 0 0 0 0 0 0 1.3255 3.4641 -0.7048 S 0 0 0 0 0 0 1.0372 1.7789 -0.3658 C 0 0 0 0 0 0 -0.2493 1.3497 -0.3455 N 0 0 0 0 0 0 -0.8752 0.7184 0.6580 C 0 0 0 0 0 0 -0.2942 0.2736 1.6533 O 0 0 0 0 0 0 -2.3871 0.5238 0.4618 C 0 0 1 0 0 0 -2.4693 0.0333 -0.5111 H 0 0 0 0 0 0 -3.0964 -0.4304 1.4773 C 0 0 1 0 0 0 -2.5753 -1.3841 1.5667 H 0 0 0 0 0 0 -3.2432 0.2841 2.8529 C 0 0 0 0 0 0 -4.0918 1.5825 2.6991 C 0 0 0 0 0 0 -4.4928 1.7784 1.2132 C 0 0 1 0 0 0 -5.1302 2.6536 1.0791 H 0 0 0 0 0 0 -3.1574 1.8971 0.4090 C 0 0 2 0 0 0 -2.5573 2.6785 0.8769 H 0 0 0 0 0 0 -3.3371 2.3723 -1.0456 C 0 0 0 0 0 0 -2.3170 2.3182 -1.7714 O 0 0 0 0 0 0 -5.2137 0.5069 0.7836 C 0 0 0 0 0 0 -4.5071 -0.6241 0.9367 C 0 0 0 0 0 0 3.9838 4.4151 -0.6651 C 0 0 0 0 0 0 5.3820 4.0765 -0.1211 C 0 0 0 0 0 0 5.8140 2.6564 -0.5323 C 0 0 0 0 0 0 4.8247 1.5793 -0.0394 C 0 0 0 0 0 0 4.5015 -3.1505 2.8641 H 0 0 0 0 0 0 5.3558 -1.7688 2.1757 H 0 0 0 0 0 0 4.1027 -1.5162 3.3918 H 0 0 0 0 0 0 2.3676 -2.3843 1.7902 H 0 0 0 0 0 0 3.6142 -2.6394 0.5728 H 0 0 0 0 0 0 -0.9096 1.7661 -1.0247 H 0 0 0 0 0 0 -3.7226 -0.3864 3.5661 H 0 0 0 0 0 0 -2.2671 0.5221 3.2750 H 0 0 0 0 0 0 -4.9868 1.5194 3.3185 H 0 0 0 0 0 0 -3.5306 2.4463 3.0572 H 0 0 0 0 0 0 -6.2079 0.5560 0.3656 H 0 0 0 0 0 0 -4.8675 -1.6019 0.6566 H 0 0 0 0 0 0 3.5879 5.2987 -0.1633 H 0 0 0 0 0 0 4.0552 4.6682 -1.7234 H 0 0 0 0 0 0 5.3605 4.1298 0.9682 H 0 0 0 0 0 0 6.1069 4.8196 -0.4541 H 0 0 0 0 0 0 6.8185 2.4365 -0.1704 H 0 0 0 0 0 0 5.8632 2.6155 -1.6213 H 0 0 0 0 0 0 5.0018 1.3994 1.0215 H 0 0 0 0 0 0 5.0407 0.6384 -0.5463 H 0 0 0 0 0 0 -4.4505 2.8106 -1.4048 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03891060 > 14_S_12_22_16_15 > 16_S_14_27_18_17 > 20_R_22_26_19_21 > 22_S_24_14_20_23 > 30.1859 > 8.65765e-05 > 1 > 14_S_12_22_16_15 > 16_S_14_27_18_17 > 20_R_22_26_19_21 > 22_S_24_14_20_23 > 14_S_12_22_16_15 > 16_S_14_27_18_17 > 20_R_22_26_19_21 > 22_S_24_14_20_23 > ZINC03891060-476 $$$$ ZINC03891087 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.0712 1.0725 0.2204 C 0 0 0 0 0 0 -0.7619 1.5661 1.4088 C 0 0 0 0 0 0 -2.1919 1.0506 1.3610 C 0 0 0 0 0 0 -3.2041 1.8628 0.8109 C 0 0 0 0 0 0 -4.5395 1.4065 0.7491 C 0 0 0 0 0 0 -4.8549 0.1291 1.2572 C 0 0 0 0 0 0 -3.8426 -0.6847 1.8031 C 0 0 0 0 0 0 -2.5010 -0.2357 1.8566 C 0 0 0 0 0 0 -1.4608 -0.9797 2.3683 O 0 0 0 0 0 0 -1.7051 -2.3154 2.7862 C 0 0 0 0 0 0 -0.4392 -2.9933 3.2349 C 0 0 0 0 0 0 0.8934 -2.4996 3.1192 C 0 0 0 0 0 0 1.7315 -3.4416 3.6464 C 0 0 0 0 0 0 0.9965 -4.5033 4.0869 O 0 0 0 0 0 0 -0.3101 -4.2204 3.8294 C 0 0 0 0 0 0 -1.2835 -5.2708 4.2391 C 0 0 0 0 0 0 3.2065 -3.4381 3.7780 C 0 0 0 0 0 0 3.8337 -2.4395 3.3556 O 0 0 0 0 0 0 -6.1437 -0.3530 1.2411 O 0 0 0 0 0 0 -7.2065 0.3577 0.7632 C 0 0 0 0 0 0 -8.3424 -0.1157 0.7826 O 0 0 0 0 0 0 -6.9077 1.7150 0.2158 C 0 0 0 0 0 0 -5.6452 2.2040 0.1906 C 0 0 0 0 0 0 -5.3215 3.5800 -0.3945 C 0 0 0 0 0 0 -6.4796 4.1958 -1.1973 C 0 0 0 0 0 0 -7.8169 3.9961 -0.4817 C 0 0 0 0 0 0 -8.1120 2.4991 -0.3032 C 0 0 0 0 0 0 0.1281 -0.0170 0.2114 H 0 0 0 0 0 0 1.0916 1.4520 0.2768 H 0 0 0 0 0 0 -0.3577 1.3953 -0.7280 H 0 0 0 0 0 0 -0.2932 1.2512 2.3427 H 0 0 0 0 0 0 -0.7658 2.6560 1.4305 H 0 0 0 0 0 0 -2.9353 2.8397 0.4407 H 0 0 0 0 0 0 -4.1241 -1.6558 2.1791 H 0 0 0 0 0 0 -2.4124 -2.3262 3.6165 H 0 0 0 0 0 0 -2.1278 -2.8982 1.9667 H 0 0 0 0 0 0 1.2299 -1.5630 2.7010 H 0 0 0 0 0 0 -2.0867 -5.3632 3.5091 H 0 0 0 0 0 0 -0.7909 -6.2398 4.3241 H 0 0 0 0 0 0 -1.7216 -5.0292 5.2070 H 0 0 0 0 0 0 -5.0306 4.2412 0.4229 H 0 0 0 0 0 0 -4.4644 3.4982 -1.0638 H 0 0 0 0 0 0 -6.5281 3.7309 -2.1833 H 0 0 0 0 0 0 -6.2921 5.2567 -1.3673 H 0 0 0 0 0 0 -8.6238 4.4717 -1.0403 H 0 0 0 0 0 0 -7.7846 4.4849 0.4933 H 0 0 0 0 0 0 -8.4131 2.0590 -1.2546 H 0 0 0 0 0 0 -8.9574 2.3811 0.3766 H 0 0 0 0 0 0 3.7767 -4.4221 4.3006 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M CHG 1 49 -1 M END > ZINC03891087 > 32.8514 > 0.000128583 > 1 > ZINC03891087-477 $$$$ ZINC03891107 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.8660 -2.4131 0.5308 C 0 0 0 0 0 0 2.7742 -2.3023 2.0556 C 0 0 0 0 0 0 1.4187 -2.4205 2.4573 O 0 0 0 0 0 0 1.1164 -2.6943 3.7396 C 0 0 0 0 0 0 1.9688 -3.0243 4.5705 O 0 0 0 0 0 0 -0.3277 -2.6626 4.0106 C 0 0 0 0 0 0 -0.9734 -3.6115 4.8803 C 0 0 0 0 0 0 -2.3239 -3.4073 4.9745 C 0 0 0 0 0 0 -2.8392 -2.0489 4.0299 S 0 0 0 0 0 0 -1.2044 -1.7271 3.4792 C 0 0 0 0 0 0 -0.8948 -0.6525 2.7017 N 0 0 0 0 0 0 -1.6706 0.0567 1.8655 C 0 0 0 0 0 0 -2.8512 -0.1904 1.6071 O 0 0 0 0 0 0 -0.9584 1.2498 1.2223 C 0 0 2 0 0 0 -0.6719 1.9098 2.0443 H 0 0 0 0 0 0 -1.7535 2.0812 0.1731 C 0 0 2 0 0 0 -2.8204 2.2098 0.3575 H 0 0 0 0 0 0 -1.3901 1.3538 -1.1303 C 0 0 0 0 0 0 0.1217 1.5555 -0.9407 C 0 0 2 0 0 0 0.7506 1.2153 -1.7634 H 0 0 0 0 0 0 0.2859 0.7817 0.3955 C 0 0 1 0 0 0 0.2356 -0.2863 0.1781 H 0 0 0 0 0 0 1.5918 0.9928 1.1696 C 0 0 0 0 0 0 1.5556 0.6747 2.3815 O 0 0 0 0 0 0 0.1492 3.0495 -0.6849 C 0 0 0 0 0 0 -0.9748 3.3650 -0.0375 C 0 0 0 0 0 0 -3.2753 -4.2188 5.7847 C 0 0 0 0 0 0 -2.5394 -5.0546 6.8439 C 0 0 0 0 0 0 -1.2911 -5.7488 6.2569 C 0 0 1 0 0 0 -1.6408 -6.3886 5.4450 H 0 0 0 0 0 0 -0.3003 -4.7306 5.6393 C 0 0 0 0 0 0 -0.6031 -6.6446 7.2977 C 0 0 0 0 0 0 3.8995 -2.3152 0.2004 H 0 0 0 0 0 0 2.4812 -3.3692 0.1787 H 0 0 0 0 0 0 2.2950 -1.6194 0.0495 H 0 0 0 0 0 0 3.1728 -1.3450 2.3938 H 0 0 0 0 0 0 3.3806 -3.0863 2.5108 H 0 0 0 0 0 0 0.0808 -0.3220 2.7053 H 0 0 0 0 0 0 -1.7791 1.8523 -2.0200 H 0 0 0 0 0 0 -1.7011 0.3073 -1.1508 H 0 0 0 0 0 0 0.9804 3.6925 -0.9346 H 0 0 0 0 0 0 -1.2600 4.3295 0.3538 H 0 0 0 0 0 0 -3.8296 -4.8788 5.1168 H 0 0 0 0 0 0 -4.0113 -3.5709 6.2617 H 0 0 0 0 0 0 -3.2237 -5.7812 7.2826 H 0 0 0 0 0 0 -2.2243 -4.3962 7.6549 H 0 0 0 0 0 0 0.4013 -5.2613 4.9947 H 0 0 0 0 0 0 0.3026 -4.2908 6.4350 H 0 0 0 0 0 0 -0.2422 -6.0617 8.1458 H 0 0 0 0 0 0 -1.2875 -7.4020 7.6804 H 0 0 0 0 0 0 0.2523 -7.1628 6.8632 H 0 0 0 0 0 0 2.6071 1.3598 0.5423 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03891107 > 14_R_12_21_16_15 > 16_R_14_26_18_17 > 19_S_21_25_18_20 > 21_R_23_14_19_22 > 29_S_31_28_32_30 > 44.3518 > 7.76001e-05 > 1 > 14_R_12_21_16_15 > 16_R_14_26_18_17 > 19_S_21_25_18_20 > 21_R_23_14_19_22 > 29_S_31_28_32_30 > 14_R_12_21_16_15 > 16_R_14_26_18_17 > 19_S_21_25_18_20 > 21_R_23_14_19_22 > 29_S_31_28_32_30 > ZINC03891107-478 $$$$ ZINC03894793 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 4.9178 9.8874 -0.4097 C 0 0 0 0 0 0 3.6123 10.5843 0.0316 C 0 0 0 0 0 0 3.3287 11.7230 -0.9679 C 0 0 0 0 0 0 3.8501 11.1791 1.4338 C 0 0 0 0 0 0 2.4070 9.6279 0.0768 C 0 0 0 0 0 0 2.5162 8.2573 -0.2564 C 0 0 0 0 0 0 1.3964 7.4025 -0.1973 C 0 0 0 0 0 0 0.1385 7.9306 0.1717 C 0 0 0 0 0 0 -0.0056 9.2957 0.5138 C 0 0 0 0 0 0 1.1401 10.1226 0.4627 C 0 0 0 0 0 0 -1.3580 9.9012 0.9328 C 0 0 0 0 0 0 -1.7461 11.0233 -0.0503 C 0 0 0 0 0 0 -2.5063 8.8682 0.9419 C 0 0 0 0 0 0 -1.2427 10.4823 2.3560 C 0 0 0 0 0 0 1.5472 5.9522 -0.5634 C 0 0 0 0 0 0 2.3630 5.6107 -1.4197 O 0 0 0 0 0 0 0.7909 5.1210 0.1715 N 0 0 0 0 0 0 0.6117 3.7148 0.0920 C 0 0 0 0 0 0 1.3100 2.8643 -0.7994 C 0 0 0 0 0 0 1.0534 1.4791 -0.7992 C 0 0 0 0 0 0 0.1014 0.9351 0.0853 C 0 0 0 0 0 0 -0.6015 1.7713 0.9784 C 0 0 0 0 0 0 -0.3362 3.1562 0.9737 C 0 0 0 0 0 0 -1.6226 1.2018 1.9237 C 0 0 0 0 0 0 -2.2265 1.9850 2.6915 O 0 0 0 0 0 0 4.8289 9.4639 -1.4111 H 0 0 0 0 0 0 5.7536 10.5871 -0.4333 H 0 0 0 0 0 0 5.1952 9.0834 0.2731 H 0 0 0 0 0 0 2.4611 12.3166 -0.6808 H 0 0 0 0 0 0 4.1741 12.4071 -1.0445 H 0 0 0 0 0 0 3.1350 11.3265 -1.9655 H 0 0 0 0 0 0 4.0322 10.3912 2.1657 H 0 0 0 0 0 0 4.7143 11.8437 1.4445 H 0 0 0 0 0 0 2.9965 11.7578 1.7860 H 0 0 0 0 0 0 3.4573 7.8246 -0.5605 H 0 0 0 0 0 0 -0.7143 7.2699 0.1772 H 0 0 0 0 0 0 1.0432 11.1651 0.7206 H 0 0 0 0 0 0 -1.8145 10.6420 -1.0699 H 0 0 0 0 0 0 -2.7131 11.4585 0.2030 H 0 0 0 0 0 0 -1.0202 11.8360 -0.0553 H 0 0 0 0 0 0 -2.3115 8.0532 1.6406 H 0 0 0 0 0 0 -3.4489 9.3247 1.2454 H 0 0 0 0 0 0 -2.6688 8.4351 -0.0459 H 0 0 0 0 0 0 -0.5035 11.2804 2.4176 H 0 0 0 0 0 0 -2.1919 10.8977 2.6955 H 0 0 0 0 0 0 -0.9490 9.7112 3.0695 H 0 0 0 0 0 0 0.2370 5.5765 0.8779 H 0 0 0 0 0 0 2.0451 3.2449 -1.4905 H 0 0 0 0 0 0 1.5851 0.8300 -1.4779 H 0 0 0 0 0 0 -0.1030 -0.1265 0.0910 H 0 0 0 0 0 0 -0.8851 3.7789 1.6658 H 0 0 0 0 0 0 -1.8346 -0.0311 1.9094 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC03894793 > -9.1159 > 8.51852e-05 > 1 > ZINC03894793-479 $$$$ ZINC03915990 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -6.4833 -2.8960 -2.8520 C 0 0 0 0 0 0 -4.9870 -2.6882 -2.7716 C 0 0 0 0 0 0 -4.3406 -1.6228 -3.2825 C 0 0 0 0 0 0 -2.8337 -1.3237 -3.2329 C 0 0 1 0 0 0 -2.8713 -0.3144 -2.8240 H 0 0 0 0 0 0 -2.1352 -2.1871 -2.1782 C 0 0 0 0 0 0 -1.2072 -3.1106 -2.4840 C 0 0 0 0 0 0 -0.6911 -3.4235 -3.8784 C 0 0 1 0 0 0 -0.5450 -4.9599 -4.0681 C 0 0 0 0 0 0 -1.8489 -5.7063 -4.3613 C 0 0 1 0 0 0 -2.5481 -5.5304 -3.5419 H 0 0 0 0 0 0 -2.4362 -5.1335 -5.6495 C 0 0 0 0 0 0 -2.7837 -3.6606 -5.4449 C 0 0 0 0 0 0 -1.5983 -2.7602 -4.9887 C 0 0 1 0 0 0 -0.9685 -2.7424 -5.8677 H 0 0 0 0 0 0 -2.0718 -1.2838 -4.6413 C 0 0 1 0 0 0 -3.0692 -0.6928 -5.6833 C 0 0 0 0 0 0 -0.8444 -0.3056 -4.6476 C 0 0 0 0 0 0 0.0348 0.0290 -5.6487 C 0 0 0 0 0 0 1.1466 0.9634 -5.4524 C 0 0 0 0 0 0 1.4530 1.5242 -4.3960 O 0 0 0 0 0 0 1.9141 1.0677 -6.7522 C 0 0 1 0 0 0 2.8765 0.5755 -6.6089 H 0 0 0 0 0 0 1.1238 0.2083 -7.6350 N 0 0 0 0 0 0 0.0970 -0.4313 -7.0367 C 0 0 0 0 0 0 -0.6056 -1.2501 -7.6297 O 0 0 0 0 0 0 1.5331 -0.0166 -9.0226 C 0 0 0 0 0 0 2.1856 2.4462 -7.3995 C 0 0 0 0 0 0 0.9946 3.4283 -7.3622 C 0 0 0 0 0 0 1.2178 4.6821 -8.2056 C 0 0 0 0 0 0 2.3832 4.9342 -8.5813 O 0 0 0 0 0 0 -0.7004 0.2572 -3.4302 O 0 0 0 0 0 0 -1.6216 -7.2208 -4.4715 C 0 0 0 0 0 0 0.7655 -2.8987 -3.9351 C 0 0 0 0 0 0 -2.4855 -1.8820 -0.7302 C 0 0 0 0 0 0 -6.9058 -2.9736 -1.8502 H 0 0 0 0 0 0 -6.9728 -2.0699 -3.3687 H 0 0 0 0 0 0 -6.7039 -3.8168 -3.3921 H 0 0 0 0 0 0 -4.4327 -3.4690 -2.2712 H 0 0 0 0 0 0 -4.9336 -0.8660 -3.7746 H 0 0 0 0 0 0 -0.7368 -3.6586 -1.6815 H 0 0 0 0 0 0 0.1398 -5.1533 -4.8959 H 0 0 0 0 0 0 -0.0671 -5.3980 -3.1906 H 0 0 0 0 0 0 -1.7336 -5.2406 -6.4773 H 0 0 0 0 0 0 -3.3365 -5.6805 -5.9317 H 0 0 0 0 0 0 -3.1899 -3.2850 -6.3837 H 0 0 0 0 0 0 -3.5944 -3.6264 -4.7293 H 0 0 0 0 0 0 -2.6696 -0.6034 -6.6857 H 0 0 0 0 0 0 -3.9798 -1.2770 -5.7988 H 0 0 0 0 0 0 -3.3735 0.3120 -5.3882 H 0 0 0 0 0 0 1.2637 -1.0140 -9.3729 H 0 0 0 0 0 0 1.0474 0.7124 -9.6726 H 0 0 0 0 0 0 2.6119 0.0905 -9.1366 H 0 0 0 0 0 0 3.0082 2.9206 -6.8626 H 0 0 0 0 0 0 2.5496 2.3419 -8.4217 H 0 0 0 0 0 0 0.0953 2.9447 -7.7425 H 0 0 0 0 0 0 0.7823 3.7466 -6.3421 H 0 0 0 0 0 0 0.0410 0.8557 -3.4754 H 0 0 0 0 0 0 -1.2087 -7.6243 -3.5467 H 0 0 0 0 0 0 -2.5575 -7.7442 -4.6689 H 0 0 0 0 0 0 -0.9292 -7.4613 -5.2790 H 0 0 0 0 0 0 1.4299 -3.5032 -3.3166 H 0 0 0 0 0 0 1.1646 -2.9192 -4.9496 H 0 0 0 0 0 0 0.8658 -1.8842 -3.5566 H 0 0 0 0 0 0 -3.5539 -1.9810 -0.5448 H 0 0 0 0 0 0 -1.9629 -2.5466 -0.0424 H 0 0 0 0 0 0 -2.1958 -0.8584 -0.4914 H 0 0 0 0 0 0 0.2029 5.3608 -8.4630 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 68 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 35 67 1 0 0 0 M CHG 1 68 -1 M END > ZINC03915990 > 4_S_16_6_3_5 > 8_R_14_7_9_34 > 10_R_9_12_33_11 > 14_R_16_8_13_15 > 16_R_18_14_4_17 > 22_S_24_20_28_23 > 49.2854 > 8.19123e-05 > 1 > 4_S_16_6_3_5 > 8_R_14_7_9_34 > 10_R_9_12_33_11 > 14_R_16_8_13_15 > 16_R_18_14_4_17 > 22_S_24_20_28_23 > 4_S_16_6_3_5 > 8_R_14_7_9_34 > 10_R_9_12_33_11 > 14_R_16_8_13_15 > 16_R_18_14_4_17 > 22_S_24_20_28_23 > ZINC03915990-480 $$$$ ZINC03915990 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -5.9270 -2.3175 -1.8478 C 0 0 0 0 0 0 -4.4528 -2.3987 -2.1769 C 0 0 0 0 0 0 -3.7666 -1.4372 -2.8236 C 0 0 0 0 0 0 -2.2746 -1.4346 -3.1838 C 0 0 1 0 0 0 -1.9450 -0.4674 -2.8000 H 0 0 0 0 0 0 -1.5132 -2.4780 -2.3661 C 0 0 0 0 0 0 -0.9498 -3.5693 -2.9125 C 0 0 0 0 0 0 -0.9282 -3.9247 -4.3913 C 0 0 1 0 0 0 -1.2364 -5.4379 -4.5798 C 0 0 0 0 0 0 -2.7180 -5.8130 -4.5491 C 0 0 1 0 0 0 -3.1455 -5.4925 -3.5972 H 0 0 0 0 0 0 -3.4034 -5.0629 -5.6871 C 0 0 0 0 0 0 -3.3200 -3.5611 -5.4301 C 0 0 0 0 0 0 -1.8831 -2.9824 -5.2387 C 0 0 1 0 0 0 -1.4740 -2.9828 -6.2494 H 0 0 0 0 0 0 -1.9401 -1.4774 -4.7338 C 0 0 1 0 0 0 -3.0095 -0.6540 -5.5151 C 0 0 0 0 0 0 -0.5674 -0.7663 -5.0030 C 0 0 0 0 0 0 -0.1577 -0.4584 -6.4618 C 0 0 1 0 0 0 -0.2748 1.0386 -6.7119 C 0 0 0 0 0 0 -1.3538 1.5958 -6.9179 O 0 0 0 0 0 0 1.1089 1.6814 -6.6837 C 0 0 1 0 0 0 1.2396 2.0599 -5.6687 H 0 0 0 0 0 0 1.9948 0.5300 -6.8143 N 0 0 0 0 0 0 1.3446 -0.6386 -6.6890 C 0 0 0 0 0 0 1.8701 -1.7480 -6.8009 O 0 0 0 0 0 0 3.4402 0.6801 -6.9787 C 0 0 0 0 0 0 1.5197 2.8403 -7.6236 C 0 0 0 0 0 0 0.5145 4.0040 -7.7337 C 0 0 0 0 0 0 1.0793 5.2006 -8.4978 C 0 0 0 0 0 0 0.5908 6.3176 -8.2299 O 0 0 0 0 0 0 0.1599 -0.4199 -4.0652 O 0 0 0 0 0 0 -2.9210 -7.3300 -4.6716 C 0 0 0 0 0 0 0.5481 -3.8028 -4.8342 C 0 0 0 0 0 0 -1.3692 -2.1801 -0.8826 C 0 0 0 0 0 0 -6.0752 -2.3876 -0.7702 H 0 0 0 0 0 0 -6.3617 -1.3791 -2.1936 H 0 0 0 0 0 0 -6.4624 -3.1392 -2.3237 H 0 0 0 0 0 0 -3.9536 -3.3041 -1.8626 H 0 0 0 0 0 0 -4.3034 -0.5476 -3.1202 H 0 0 0 0 0 0 -0.4089 -4.2461 -2.2677 H 0 0 0 0 0 0 -0.8338 -5.7702 -5.5388 H 0 0 0 0 0 0 -0.7006 -6.0217 -3.8296 H 0 0 0 0 0 0 -2.9451 -5.3087 -6.6463 H 0 0 0 0 0 0 -4.4509 -5.3588 -5.7576 H 0 0 0 0 0 0 -3.8138 -3.0618 -6.2635 H 0 0 0 0 0 0 -3.9321 -3.3599 -4.5587 H 0 0 0 0 0 0 -2.8630 -0.6922 -6.5939 H 0 0 0 0 0 0 -4.0297 -0.9962 -5.3531 H 0 0 0 0 0 0 -2.9923 0.3962 -5.2187 H 0 0 0 0 0 0 3.9785 -0.2263 -6.6981 H 0 0 0 0 0 0 3.6797 0.9070 -8.0180 H 0 0 0 0 0 0 3.8159 1.4921 -6.3557 H 0 0 0 0 0 0 2.4796 3.2486 -7.3047 H 0 0 0 0 0 0 1.6838 2.4500 -8.6292 H 0 0 0 0 0 0 -0.3955 3.6890 -8.2421 H 0 0 0 0 0 0 0.2248 4.3472 -6.7409 H 0 0 0 0 0 0 -0.7178 -1.0268 -7.2008 H 0 0 0 0 0 0 -2.4305 -7.8590 -3.8540 H 0 0 0 0 0 0 -3.9799 -7.5881 -4.6401 H 0 0 0 0 0 0 -2.5130 -7.7125 -5.6079 H 0 0 0 0 0 0 1.1661 -4.5793 -4.3818 H 0 0 0 0 0 0 0.6576 -3.9036 -5.9143 H 0 0 0 0 0 0 1.0103 -2.8652 -4.5347 H 0 0 0 0 0 0 -2.3399 -2.0621 -0.4029 H 0 0 0 0 0 0 -0.8324 -2.9743 -0.3638 H 0 0 0 0 0 0 -0.8095 -1.2543 -0.7459 H 0 0 0 0 0 0 1.9886 4.9801 -9.3277 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 32 2 0 0 0 19 58 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 68 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 35 67 1 0 0 0 M CHG 1 68 -1 M END > ZINC03915990 > 4_S_16_6_3_5 > 8_R_14_7_9_34 > 10_R_9_12_33_11 > 14_R_16_8_13_15 > 16_R_18_14_4_17 > 19_S_25_20_18_58 > 22_S_24_20_28_23 > 29.0656 > 5.48888e-05 > 1 > 4_S_16_6_3_5 > 8_R_14_7_9_34 > 10_R_9_12_33_11 > 14_R_16_8_13_15 > 16_R_18_14_4_17 > 19_S_25_20_18_58 > 22_S_24_20_28_23 > 4_S_16_6_3_5 > 8_R_14_7_9_34 > 10_R_9_12_33_11 > 14_R_16_8_13_15 > 16_R_18_14_4_17 > 19_S_25_20_18_58 > 22_S_24_20_28_23 > ZINC03915990-481 $$$$ ZINC03915990 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -6.4090 -2.8588 -2.8844 C 0 0 0 0 0 0 -4.9150 -2.6439 -2.7849 C 0 0 0 0 0 0 -4.2670 -1.5784 -3.2938 C 0 0 0 0 0 0 -2.7627 -1.2763 -3.2256 C 0 0 1 0 0 0 -2.7675 -0.2648 -2.8164 H 0 0 0 0 0 0 -2.0764 -2.1441 -2.1683 C 0 0 0 0 0 0 -1.1843 -3.1023 -2.4747 C 0 0 0 0 0 0 -0.6915 -3.4506 -3.8708 C 0 0 1 0 0 0 -0.6503 -4.9945 -4.0543 C 0 0 0 0 0 0 -1.9896 -5.6488 -4.3990 C 0 0 1 0 0 0 -2.7098 -5.4176 -3.6121 H 0 0 0 0 0 0 -2.4741 -5.0460 -5.7155 C 0 0 0 0 0 0 -2.7467 -3.5567 -5.5245 C 0 0 0 0 0 0 -1.5457 -2.7215 -4.9885 C 0 0 1 0 0 0 -0.8835 -2.6955 -5.8441 H 0 0 0 0 0 0 -1.9886 -1.2401 -4.6178 C 0 0 1 0 0 0 -2.9273 -0.5785 -5.6728 C 0 0 0 0 0 0 -0.7331 -0.2980 -4.5104 C 0 0 0 0 0 0 0.1963 0.0120 -5.6491 C 0 0 0 0 0 0 1.2288 0.8589 -5.4998 C 0 0 0 0 0 0 1.6458 1.5327 -4.4140 O 0 0 0 0 0 0 2.0508 1.0754 -6.7296 C 0 0 1 0 0 0 3.0721 0.7315 -6.5606 H 0 0 0 0 0 0 1.3445 0.1552 -7.6106 N 0 0 0 0 0 0 0.2740 -0.4412 -7.0406 C 0 0 0 0 0 0 -0.4400 -1.2442 -7.6427 O 0 0 0 0 0 0 1.7845 -0.0462 -8.9873 C 0 0 0 0 0 0 2.0317 2.5341 -7.2422 C 0 0 0 0 0 0 0.6282 3.0963 -7.5745 C 0 0 0 0 0 0 0.6750 4.5137 -8.1454 C 0 0 0 0 0 0 1.7898 5.0110 -8.4166 O 0 0 0 0 0 0 -0.5059 0.2215 -3.4095 O 0 0 0 0 0 0 -1.8656 -7.1764 -4.4921 C 0 0 0 0 0 0 0.8022 -3.0348 -3.9224 C 0 0 0 0 0 0 -2.4096 -1.8153 -0.7222 C 0 0 0 0 0 0 -6.8450 -2.9320 -1.8880 H 0 0 0 0 0 0 -6.8955 -2.0382 -3.4128 H 0 0 0 0 0 0 -6.6185 -3.7840 -3.4215 H 0 0 0 0 0 0 -4.3654 -3.4198 -2.2717 H 0 0 0 0 0 0 -4.8563 -0.8269 -3.7988 H 0 0 0 0 0 0 -0.7246 -3.6565 -1.6698 H 0 0 0 0 0 0 0.0498 -5.2414 -4.8549 H 0 0 0 0 0 0 -0.2380 -5.4636 -3.1597 H 0 0 0 0 0 0 -1.7370 -5.1947 -6.5062 H 0 0 0 0 0 0 -3.3887 -5.5401 -6.0455 H 0 0 0 0 0 0 -3.0714 -3.1529 -6.4838 H 0 0 0 0 0 0 -3.6017 -3.4798 -4.8658 H 0 0 0 0 0 0 -2.4917 -0.4926 -6.6620 H 0 0 0 0 0 0 -3.8586 -1.1213 -5.8214 H 0 0 0 0 0 0 -3.1994 0.4334 -5.3682 H 0 0 0 0 0 0 1.7416 -1.1003 -9.2630 H 0 0 0 0 0 0 1.1404 0.5133 -9.6667 H 0 0 0 0 0 0 2.8079 0.3018 -9.1276 H 0 0 0 0 0 0 2.5039 3.1847 -6.5046 H 0 0 0 0 0 0 2.6597 2.6057 -8.1311 H 0 0 0 0 0 0 0.1202 2.4759 -8.3108 H 0 0 0 0 0 0 0.0023 3.1185 -6.6833 H 0 0 0 0 0 0 1.0138 1.3575 -3.7244 H 0 0 0 0 0 0 -1.5232 -7.6011 -3.5481 H 0 0 0 0 0 0 -2.8267 -7.6341 -4.7280 H 0 0 0 0 0 0 -1.1575 -7.4718 -5.2671 H 0 0 0 0 0 0 1.4178 -3.6937 -3.3085 H 0 0 0 0 0 0 1.2030 -3.0795 -4.9358 H 0 0 0 0 0 0 0.9868 -2.0353 -3.5349 H 0 0 0 0 0 0 -3.4800 -1.8844 -0.5335 H 0 0 0 0 0 0 -1.9020 -2.4874 -0.0302 H 0 0 0 0 0 0 -2.0914 -0.7976 -0.4941 H 0 0 0 0 0 0 -0.4298 5.0704 -8.3142 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 32 2 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 68 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 35 67 1 0 0 0 M CHG 1 68 -1 M END > ZINC03915990 > 4_S_16_6_3_5 > 8_R_14_7_9_34 > 10_R_9_12_33_11 > 14_R_16_8_13_15 > 16_R_18_14_4_17 > 22_S_24_20_28_23 > 47.213 > 6.75498e-05 > 1 > 4_S_16_6_3_5 > 8_R_14_7_9_34 > 10_R_9_12_33_11 > 14_R_16_8_13_15 > 16_R_18_14_4_17 > 22_S_24_20_28_23 > 4_S_16_6_3_5 > 8_R_14_7_9_34 > 10_R_9_12_33_11 > 14_R_16_8_13_15 > 16_R_18_14_4_17 > 22_S_24_20_28_23 > ZINC03915990-482 $$$$ ZINC03915990 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -1.4604 -0.0942 2.0911 C 0 0 0 0 0 0 -1.7990 0.0876 0.6280 C 0 0 0 0 0 0 -1.1941 -0.5718 -0.3787 C 0 0 0 0 0 0 -1.4847 -0.4609 -1.8841 C 0 0 1 0 0 0 -1.6290 -1.5167 -2.1098 H 0 0 0 0 0 0 -2.8346 0.2171 -2.1356 C 0 0 0 0 0 0 -2.9540 1.4051 -2.7531 C 0 0 0 0 0 0 -1.8111 2.2329 -3.3150 C 0 0 1 0 0 0 -2.0215 3.7387 -2.9903 C 0 0 0 0 0 0 -1.6432 4.1583 -1.5676 C 0 0 1 0 0 0 -2.2337 3.5757 -0.8588 H 0 0 0 0 0 0 -0.1628 3.8415 -1.3660 C 0 0 0 0 0 0 0.0595 2.3347 -1.4756 C 0 0 0 0 0 0 -0.4114 1.6961 -2.8152 C 0 0 1 0 0 0 0.2945 2.1062 -3.5252 H 0 0 0 0 0 0 -0.2968 0.1108 -2.7940 C 0 0 1 0 0 0 1.0385 -0.4069 -2.1804 C 0 0 0 0 0 0 -0.3150 -0.4520 -4.2584 C 0 0 0 0 0 0 0.4974 -0.1775 -5.3320 C 0 0 0 0 0 0 1.6648 0.7146 -5.4443 C 0 0 0 0 0 0 2.2602 1.3285 -4.5603 O 0 0 0 0 0 0 2.1233 0.6907 -6.8927 C 0 0 1 0 0 0 3.1063 0.2199 -6.9245 H 0 0 0 0 0 0 1.1760 -0.2412 -7.5038 N 0 0 0 0 0 0 0.2869 -0.7721 -6.6454 C 0 0 0 0 0 0 -0.5555 -1.6231 -6.9517 O 0 0 0 0 0 0 1.2874 -0.6173 -8.9130 C 0 0 0 0 0 0 2.1996 2.0059 -7.7035 C 0 0 0 0 0 0 0.9986 2.9568 -7.5064 C 0 0 0 0 0 0 0.9358 4.0799 -8.5388 C 0 0 0 0 0 0 1.9686 4.3264 -9.1985 O 0 0 0 0 0 0 -1.3387 -1.3188 -4.4040 O 0 0 0 0 0 0 -1.9383 5.6448 -1.3209 C 0 0 0 0 0 0 -1.9407 2.1642 -4.8569 C 0 0 0 0 0 0 -4.0649 -0.5743 -1.7200 C 0 0 0 0 0 0 -2.3413 -0.4242 2.6418 H 0 0 0 0 0 0 -0.6709 -0.8334 2.2288 H 0 0 0 0 0 0 -1.1226 0.8514 2.5154 H 0 0 0 0 0 0 -2.5760 0.8074 0.4137 H 0 0 0 0 0 0 -0.4219 -1.2805 -0.1195 H 0 0 0 0 0 0 -3.9415 1.8076 -2.9228 H 0 0 0 0 0 0 -1.4249 4.3379 -3.6819 H 0 0 0 0 0 0 -3.0564 4.0207 -3.1894 H 0 0 0 0 0 0 0.4475 4.3642 -2.1047 H 0 0 0 0 0 0 0.1692 4.1868 -0.3864 H 0 0 0 0 0 0 1.1242 2.1501 -1.3356 H 0 0 0 0 0 0 -0.4419 1.8820 -0.6308 H 0 0 0 0 0 0 1.9243 -0.1048 -2.7249 H 0 0 0 0 0 0 1.2083 -0.0724 -1.1590 H 0 0 0 0 0 0 1.0491 -1.4969 -2.1629 H 0 0 0 0 0 0 0.9572 -1.6423 -9.0875 H 0 0 0 0 0 0 0.6703 0.0458 -9.5211 H 0 0 0 0 0 0 2.3174 -0.5369 -9.2606 H 0 0 0 0 0 0 3.0943 2.5501 -7.3982 H 0 0 0 0 0 0 2.3478 1.8054 -8.7648 H 0 0 0 0 0 0 0.0633 2.4044 -7.5889 H 0 0 0 0 0 0 1.0193 3.4100 -6.5157 H 0 0 0 0 0 0 -1.3442 -1.6099 -5.3118 H 0 0 0 0 0 0 -2.9969 5.8637 -1.4625 H 0 0 0 0 0 0 -1.6747 5.9349 -0.3037 H 0 0 0 0 0 0 -1.3739 6.2794 -2.0054 H 0 0 0 0 0 0 -2.8121 2.7178 -5.2089 H 0 0 0 0 0 0 -1.0739 2.5987 -5.3559 H 0 0 0 0 0 0 -2.0724 1.1524 -5.2316 H 0 0 0 0 0 0 -4.0437 -0.8244 -0.6605 H 0 0 0 0 0 0 -4.9820 -0.0182 -1.9148 H 0 0 0 0 0 0 -4.1111 -1.5045 -2.2864 H 0 0 0 0 0 0 -0.1625 4.6614 -8.6532 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 68 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 35 67 1 0 0 0 M CHG 1 68 -1 M END > ZINC03915990 > 4_S_16_6_3_5 > 8_R_14_7_9_34 > 10_R_9_12_33_11 > 14_R_16_8_13_15 > 16_R_18_14_4_17 > 22_S_24_20_28_23 > 49.2507 > 6.4321e-05 > 1 > 4_S_16_6_3_5 > 8_R_14_7_9_34 > 10_R_9_12_33_11 > 14_R_16_8_13_15 > 16_R_18_14_4_17 > 22_S_24_20_28_23 > 4_S_16_6_3_5 > 8_R_14_7_9_34 > 10_R_9_12_33_11 > 14_R_16_8_13_15 > 16_R_18_14_4_17 > 22_S_24_20_28_23 > ZINC03915990-483 $$$$ ZINC03915990 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -5.9270 -2.3175 -1.8478 C 0 0 0 0 0 0 -4.4528 -2.3987 -2.1769 C 0 0 0 0 0 0 -3.7666 -1.4372 -2.8236 C 0 0 0 0 0 0 -2.2746 -1.4346 -3.1838 C 0 0 1 0 0 0 -1.9450 -0.4674 -2.8000 H 0 0 0 0 0 0 -1.5132 -2.4780 -2.3661 C 0 0 0 0 0 0 -0.9498 -3.5693 -2.9125 C 0 0 0 0 0 0 -0.9282 -3.9247 -4.3913 C 0 0 1 0 0 0 -1.2364 -5.4379 -4.5798 C 0 0 0 0 0 0 -2.7180 -5.8130 -4.5491 C 0 0 1 0 0 0 -3.1455 -5.4925 -3.5972 H 0 0 0 0 0 0 -3.4034 -5.0629 -5.6871 C 0 0 0 0 0 0 -3.3200 -3.5611 -5.4301 C 0 0 0 0 0 0 -1.8831 -2.9824 -5.2387 C 0 0 1 0 0 0 -1.4740 -2.9828 -6.2494 H 0 0 0 0 0 0 -1.9401 -1.4774 -4.7338 C 0 0 1 0 0 0 -3.0095 -0.6540 -5.5151 C 0 0 0 0 0 0 -0.5674 -0.7663 -5.0030 C 0 0 0 0 0 0 -0.1577 -0.4584 -6.4618 C 0 0 1 0 0 0 -0.2748 1.0386 -6.7119 C 0 0 0 0 0 0 -1.3538 1.5958 -6.9179 O 0 0 0 0 0 0 1.1089 1.6814 -6.6837 C 0 0 1 0 0 0 1.2396 2.0599 -5.6687 H 0 0 0 0 0 0 1.9948 0.5300 -6.8143 N 0 0 0 0 0 0 1.3446 -0.6386 -6.6890 C 0 0 0 0 0 0 1.8701 -1.7480 -6.8009 O 0 0 0 0 0 0 3.4402 0.6801 -6.9787 C 0 0 0 0 0 0 1.5197 2.8403 -7.6236 C 0 0 0 0 0 0 0.5145 4.0040 -7.7337 C 0 0 0 0 0 0 1.0793 5.2006 -8.4978 C 0 0 0 0 0 0 0.5908 6.3176 -8.2299 O 0 0 0 0 0 0 0.1599 -0.4199 -4.0652 O 0 0 0 0 0 0 -2.9210 -7.3300 -4.6716 C 0 0 0 0 0 0 0.5481 -3.8028 -4.8342 C 0 0 0 0 0 0 -1.3692 -2.1801 -0.8826 C 0 0 0 0 0 0 -6.0752 -2.3876 -0.7702 H 0 0 0 0 0 0 -6.3617 -1.3791 -2.1936 H 0 0 0 0 0 0 -6.4624 -3.1392 -2.3237 H 0 0 0 0 0 0 -3.9536 -3.3041 -1.8626 H 0 0 0 0 0 0 -4.3034 -0.5476 -3.1202 H 0 0 0 0 0 0 -0.4089 -4.2461 -2.2677 H 0 0 0 0 0 0 -0.8338 -5.7702 -5.5388 H 0 0 0 0 0 0 -0.7006 -6.0217 -3.8296 H 0 0 0 0 0 0 -2.9451 -5.3087 -6.6463 H 0 0 0 0 0 0 -4.4509 -5.3588 -5.7576 H 0 0 0 0 0 0 -3.8138 -3.0618 -6.2635 H 0 0 0 0 0 0 -3.9321 -3.3599 -4.5587 H 0 0 0 0 0 0 -2.8630 -0.6922 -6.5939 H 0 0 0 0 0 0 -4.0297 -0.9962 -5.3531 H 0 0 0 0 0 0 -2.9923 0.3962 -5.2187 H 0 0 0 0 0 0 3.9785 -0.2263 -6.6981 H 0 0 0 0 0 0 3.6797 0.9070 -8.0180 H 0 0 0 0 0 0 3.8159 1.4921 -6.3557 H 0 0 0 0 0 0 2.4796 3.2486 -7.3047 H 0 0 0 0 0 0 1.6838 2.4500 -8.6292 H 0 0 0 0 0 0 -0.3955 3.6890 -8.2421 H 0 0 0 0 0 0 0.2248 4.3472 -6.7409 H 0 0 0 0 0 0 -0.7178 -1.0268 -7.2008 H 0 0 0 0 0 0 -2.4305 -7.8590 -3.8540 H 0 0 0 0 0 0 -3.9799 -7.5881 -4.6401 H 0 0 0 0 0 0 -2.5130 -7.7125 -5.6079 H 0 0 0 0 0 0 1.1661 -4.5793 -4.3818 H 0 0 0 0 0 0 0.6576 -3.9036 -5.9143 H 0 0 0 0 0 0 1.0103 -2.8652 -4.5347 H 0 0 0 0 0 0 -2.3399 -2.0621 -0.4029 H 0 0 0 0 0 0 -0.8324 -2.9743 -0.3638 H 0 0 0 0 0 0 -0.8095 -1.2543 -0.7459 H 0 0 0 0 0 0 1.9886 4.9801 -9.3277 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 32 2 0 0 0 19 58 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 68 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 35 67 1 0 0 0 M CHG 1 68 -1 M END > ZINC03915990 > 4_S_16_6_3_5 > 8_R_14_7_9_34 > 10_R_9_12_33_11 > 14_R_16_8_13_15 > 16_R_18_14_4_17 > 19_S_25_20_18_58 > 22_S_24_20_28_23 > 29.0656 > 5.48888e-05 > 1 > 4_S_16_6_3_5 > 8_R_14_7_9_34 > 10_R_9_12_33_11 > 14_R_16_8_13_15 > 16_R_18_14_4_17 > 19_S_25_20_18_58 > 22_S_24_20_28_23 > 4_S_16_6_3_5 > 8_R_14_7_9_34 > 10_R_9_12_33_11 > 14_R_16_8_13_15 > 16_R_18_14_4_17 > 19_S_25_20_18_58 > 22_S_24_20_28_23 > ZINC03915990-484 $$$$ ZINC03927948 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 1.0958 3.3161 0.4952 C 0 0 0 0 0 0 1.3086 1.8316 0.0806 C 0 0 2 0 0 0 2.3558 1.1711 0.9969 C 0 0 0 0 0 0 3.7746 1.7418 0.7495 C 0 0 0 0 0 0 4.1989 1.6869 -0.7459 C 0 0 2 0 0 0 4.2601 0.6292 -1.0076 H 0 0 0 0 0 0 5.6042 2.2312 -1.0429 C 0 0 0 0 0 0 6.6475 2.0815 -0.0957 C 0 0 0 0 0 0 7.9585 2.5479 -0.3410 C 0 0 0 0 0 0 9.1872 2.5475 0.4043 C 0 0 0 0 0 0 10.1300 3.1576 -0.3814 C 0 0 0 0 0 0 9.5375 3.5303 -1.5772 N 0 0 0 0 0 0 10.0298 4.0004 -2.3227 H 0 0 0 0 0 0 8.2035 3.1725 -1.5937 C 0 0 0 0 0 0 7.1934 3.3215 -2.5567 C 0 0 0 0 0 0 5.8934 2.8473 -2.2909 C 0 0 0 0 0 0 4.8313 3.0328 -3.3657 C 0 0 0 0 0 0 3.5539 2.2211 -3.1259 C 0 0 0 0 0 0 3.1186 2.3257 -1.6601 C 0 0 1 0 0 0 3.0398 3.3879 -1.4298 H 0 0 0 0 0 0 1.7665 1.6457 -1.3756 C 0 0 2 0 0 0 1.9215 0.5765 -1.5413 H 0 0 0 0 0 0 0.5355 2.0110 -2.2117 C 0 0 0 0 0 0 -0.6513 1.5444 -1.3436 C 0 0 0 0 0 0 -0.0464 1.1020 0.0078 C 0 0 2 0 0 0 0.1538 0.0294 -0.0345 H 0 0 0 0 0 0 -0.8870 1.3909 1.1144 O 0 0 0 0 0 0 -1.8376 0.5166 1.4824 C 0 0 0 0 0 0 -2.0673 -0.5571 0.9207 O 0 0 0 0 0 0 -2.6236 1.0051 2.6913 C 0 0 0 0 0 0 -3.7403 0.0430 3.1371 C 0 0 0 0 0 0 -4.4955 0.5872 4.3444 C 0 0 0 0 0 0 -4.1402 1.6895 4.8177 O 0 0 0 0 0 0 0.7428 3.3803 1.5252 H 0 0 0 0 0 0 2.0041 3.9122 0.4446 H 0 0 0 0 0 0 0.3495 3.8184 -0.1190 H 0 0 0 0 0 0 2.0726 1.2970 2.0430 H 0 0 0 0 0 0 2.3701 0.0947 0.8204 H 0 0 0 0 0 0 4.4601 1.1638 1.3666 H 0 0 0 0 0 0 3.8373 2.7681 1.1110 H 0 0 0 0 0 0 6.4698 1.5955 0.8491 H 0 0 0 0 0 0 9.3252 2.1420 1.3960 H 0 0 0 0 0 0 11.1743 3.3542 -0.1800 H 0 0 0 0 0 0 7.4161 3.7989 -3.4987 H 0 0 0 0 0 0 5.2494 2.7813 -4.3411 H 0 0 0 0 0 0 4.5824 4.0942 -3.3981 H 0 0 0 0 0 0 3.7326 1.1742 -3.3747 H 0 0 0 0 0 0 2.7706 2.5713 -3.7981 H 0 0 0 0 0 0 0.4857 3.0877 -2.3774 H 0 0 0 0 0 0 0.5441 1.5247 -3.1874 H 0 0 0 0 0 0 -1.1997 0.7212 -1.8025 H 0 0 0 0 0 0 -1.3566 2.3648 -1.2046 H 0 0 0 0 0 0 -1.9320 1.1650 3.5183 H 0 0 0 0 0 0 -3.0558 1.9781 2.4585 H 0 0 0 0 0 0 -4.4563 -0.1168 2.3316 H 0 0 0 0 0 0 -3.3282 -0.9297 3.4034 H 0 0 0 0 0 0 -5.4284 -0.1203 4.7773 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 21 1 0 0 0 2 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 5 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03927948 > 2_S_25_21_3_1 > 5_S_7_19_4_6 > 19_R_21_5_18_20 > 21_S_2_19_23_22 > 25_S_27_2_24_26 > 3.3914 > 8.95607e-05 > 1 > 2_S_25_21_3_1 > 5_S_7_19_4_6 > 19_R_21_5_18_20 > 21_S_2_19_23_22 > 25_S_27_2_24_26 > 2_S_25_21_3_1 > 5_S_7_19_4_6 > 19_R_21_5_18_20 > 21_S_2_19_23_22 > 25_S_27_2_24_26 > ZINC03927948-485 $$$$ ZINC03930360 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.9624 4.0847 0.5758 C 0 0 0 0 0 0 5.7793 4.5917 -0.4501 C 0 0 0 0 0 0 5.3598 4.6124 -1.7994 C 0 0 0 0 0 0 6.0474 5.0893 -2.9794 C 0 0 0 0 0 0 5.2810 4.9376 -4.1080 C 0 0 0 0 0 0 3.7245 4.2282 -3.8182 S 0 0 0 0 0 0 4.0566 4.0939 -2.0889 C 0 0 0 0 0 0 3.2231 3.5856 -1.0641 C 0 0 0 0 0 0 3.6875 3.5829 0.2696 C 0 0 0 0 0 0 1.8638 3.0333 -1.3733 C 0 0 0 0 0 0 1.6722 2.2515 -2.3012 O 0 0 0 0 0 0 0.8997 3.4688 -0.5558 N 0 0 0 0 0 0 -0.5147 3.1307 -0.6617 C 0 0 1 0 0 0 -0.8636 3.3509 -1.6737 H 0 0 0 0 0 0 -0.8324 1.6544 -0.3138 C 0 0 1 0 0 0 -0.6023 0.9614 -1.1247 H 0 0 0 0 0 0 -0.2165 1.2459 1.0421 C 0 0 0 0 0 0 -1.0724 2.0337 2.0521 C 0 0 0 0 0 0 -2.0766 2.7712 1.1448 C 0 0 2 0 0 0 -2.9767 3.0942 1.6696 H 0 0 0 0 0 0 -2.3092 1.7390 0.0479 C 0 0 0 0 0 0 -1.3497 3.9084 0.3915 C 0 0 2 0 0 0 -0.7080 4.4415 1.0947 H 0 0 0 0 0 0 -2.3172 4.9361 -0.2236 C 0 0 0 0 0 0 -1.5860 6.0784 -0.9085 C 0 0 0 0 0 0 -1.6401 6.4105 -2.2116 C 0 0 0 0 0 0 -2.4301 5.7150 -3.3046 C 0 0 0 0 0 0 -3.6412 6.5534 -3.7396 C 0 0 0 0 0 0 -4.4655 5.8850 -4.8576 C 0 0 0 0 0 0 -5.6891 6.7073 -5.2730 C 0 0 0 0 0 0 -5.8622 7.8290 -4.7468 O 0 0 0 0 0 0 5.3168 4.0758 1.5969 H 0 0 0 0 0 0 6.7574 4.9751 -0.2058 H 0 0 0 0 0 0 7.0392 5.5133 -2.9598 H 0 0 0 0 0 0 5.5394 5.2085 -5.1223 H 0 0 0 0 0 0 3.0708 3.1740 1.0583 H 0 0 0 0 0 0 1.1679 4.1461 0.1373 H 0 0 0 0 0 0 -0.3315 0.1731 1.2017 H 0 0 0 0 0 0 0.8468 1.4709 1.1204 H 0 0 0 0 0 0 -1.5896 1.3518 2.7286 H 0 0 0 0 0 0 -0.4792 2.7173 2.6604 H 0 0 0 0 0 0 -2.9338 2.1002 -0.7712 H 0 0 0 0 0 0 -2.7214 0.7978 0.4157 H 0 0 0 0 0 0 -3.0181 4.4509 -0.8997 H 0 0 0 0 0 0 -2.9314 5.3736 0.5637 H 0 0 0 0 0 0 -0.9680 6.6829 -0.2612 H 0 0 0 0 0 0 -1.0758 7.2699 -2.5446 H 0 0 0 0 0 0 -1.7660 5.5590 -4.1553 H 0 0 0 0 0 0 -2.7558 4.7231 -2.9981 H 0 0 0 0 0 0 -4.2903 6.7339 -2.8812 H 0 0 0 0 0 0 -3.3112 7.5361 -4.0798 H 0 0 0 0 0 0 -3.8512 5.7307 -5.7437 H 0 0 0 0 0 0 -4.8175 4.9056 -4.5360 H 0 0 0 0 0 0 -6.4376 6.1849 -6.1255 O 0 5 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC03930360 > 13_S_12_22_15_14 > 15_S_13_21_17_16 > 19_R_22_21_18_20 > 22_S_13_19_24_23 > 20.3404 > 0.00010591 > 1 > 13_S_12_22_15_14 > 15_S_13_21_17_16 > 19_R_22_21_18_20 > 22_S_13_19_24_23 > 13_S_12_22_15_14 > 15_S_13_21_17_16 > 19_R_22_21_18_20 > 22_S_13_19_24_23 > ZINC03930360-486 $$$$ ZINC03934465 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.2809 1.4996 -0.9693 C 0 0 0 0 0 0 0.2786 1.0193 0.3747 C 0 0 0 0 0 0 -0.5293 1.5196 1.5321 C 0 0 0 0 0 0 -1.4947 0.7924 2.3029 C 0 0 0 0 0 0 -2.0295 -0.5147 2.3177 C 0 0 0 0 0 0 -3.0068 -0.8851 3.2638 C 0 0 0 0 0 0 -3.4865 0.0342 4.2285 C 0 0 0 0 0 0 -2.9566 1.3480 4.2200 C 0 0 0 0 0 0 -1.9810 1.7088 3.2714 C 0 0 0 0 0 0 -1.2841 2.8804 3.0054 N 0 0 0 0 0 0 -0.4179 2.7549 1.9610 N 0 0 0 0 0 0 -1.3840 4.1618 3.6931 C 0 0 0 0 0 0 -1.8839 5.2753 2.7495 C 0 0 0 0 0 0 -2.0025 6.6207 3.4855 C 0 0 0 0 0 0 -0.6698 7.0144 4.1439 C 0 0 0 0 0 0 -0.1640 5.9077 5.0841 C 0 0 0 0 0 0 -0.0456 4.5625 4.3476 C 0 0 0 0 0 0 -4.5565 -0.4140 5.2449 C 0 0 0 0 0 0 -4.0110 -1.5879 6.0965 C 0 0 0 0 0 0 -5.0765 -2.1914 7.0352 C 0 0 0 0 0 0 -6.3383 -2.6460 6.2620 C 0 0 0 0 0 0 -6.9009 -1.4642 5.4354 C 0 0 0 0 0 0 -5.8371 -0.8600 4.4950 C 0 0 0 0 0 0 -6.0890 -3.9086 5.4036 C 0 0 0 0 0 0 -6.7902 -4.0609 4.3804 O 0 0 0 0 0 0 -4.9213 0.6889 6.1621 C 0 0 0 0 0 0 -5.2030 1.5588 6.8789 N 0 0 0 0 0 0 0.3179 1.1255 -1.7993 H 0 0 0 0 0 0 -1.3056 1.1549 -1.1105 H 0 0 0 0 0 0 -0.2854 2.5889 -1.0216 H 0 0 0 0 0 0 0.3090 -0.0704 0.3856 H 0 0 0 0 0 0 1.3132 1.3486 0.4757 H 0 0 0 0 0 0 -1.6884 -1.2412 1.5963 H 0 0 0 0 0 0 -3.3943 -1.8967 3.2455 H 0 0 0 0 0 0 -3.2841 2.0918 4.9297 H 0 0 0 0 0 0 -2.1206 4.0450 4.4885 H 0 0 0 0 0 0 -1.2002 5.3823 1.9061 H 0 0 0 0 0 0 -2.8499 4.9961 2.3271 H 0 0 0 0 0 0 -2.7816 6.5529 4.2461 H 0 0 0 0 0 0 -2.3185 7.3978 2.7889 H 0 0 0 0 0 0 -0.7883 7.9473 4.6962 H 0 0 0 0 0 0 0.0763 7.2057 3.3712 H 0 0 0 0 0 0 -0.8473 5.8026 5.9281 H 0 0 0 0 0 0 0.8031 6.1873 5.5033 H 0 0 0 0 0 0 0.2737 3.7850 5.0425 H 0 0 0 0 0 0 0.7336 4.6330 3.5873 H 0 0 0 0 0 0 -3.6400 -2.3870 5.4546 H 0 0 0 0 0 0 -3.1536 -1.2536 6.6805 H 0 0 0 0 0 0 -5.3630 -1.4632 7.7932 H 0 0 0 0 0 0 -4.6480 -3.0318 7.5836 H 0 0 0 0 0 0 -7.0941 -2.9487 6.9863 H 0 0 0 0 0 0 -7.2785 -0.6995 6.1134 H 0 0 0 0 0 0 -7.7633 -1.7899 4.8517 H 0 0 0 0 0 0 -6.2622 -0.0145 3.9544 H 0 0 0 0 0 0 -5.5975 -1.6068 3.7380 H 0 0 0 0 0 0 -5.1928 -4.6954 5.7773 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 26 27 3 0 0 0 M CHG 1 56 -1 M END > ZINC03934465 > 31.8146 > 9.65221e-05 > 1 > ZINC03934465-487 $$$$ ZINC03934467 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.2712 1.4003 -1.4209 C 0 0 0 0 0 0 -0.2436 1.3596 -0.2840 C 0 0 0 0 0 0 -0.8435 1.7494 1.0315 C 0 0 0 0 0 0 -0.7213 3.0065 1.7092 C 0 0 0 0 0 0 -0.0797 4.2436 1.4798 C 0 0 0 0 0 0 -0.1885 5.2976 2.4096 C 0 0 0 0 0 0 -0.9413 5.1566 3.6010 C 0 0 0 0 0 0 -1.5893 3.9194 3.8386 C 0 0 0 0 0 0 -1.4750 2.8725 2.9044 C 0 0 0 0 0 0 -1.9747 1.5780 2.8442 N 0 0 0 0 0 0 -1.5902 0.9156 1.7168 N 0 0 0 0 0 0 -2.8265 0.9015 3.8155 C 0 0 0 0 0 0 -2.2250 -0.3888 4.3815 C 0 0 0 0 0 0 -3.4226 -1.1490 4.9652 C 0 0 0 0 0 0 -4.6694 -0.6224 4.2328 C 0 0 0 0 0 0 -4.1756 0.4469 3.2495 C 0 0 0 0 0 0 -1.0334 6.3362 4.5903 C 0 0 0 0 0 0 -1.6806 7.5578 3.8904 C 0 0 0 0 0 0 -1.6711 8.8254 4.7701 C 0 0 0 0 0 0 -0.2436 9.1888 5.2461 C 0 0 0 0 0 0 0.3911 7.9779 5.9725 C 0 0 0 0 0 0 0.3836 6.7095 5.0940 C 0 0 0 0 0 0 0.6460 9.7316 4.1028 C 0 0 0 0 0 0 1.8800 9.5575 4.1966 O 0 0 0 0 0 0 -1.8622 5.9875 5.7660 C 0 0 0 0 0 0 -2.5139 5.7073 6.6863 N 0 0 0 0 0 0 -2.0967 0.7157 -1.2235 H 0 0 0 0 0 0 -1.6882 2.4015 -1.5337 H 0 0 0 0 0 0 -0.8174 1.1154 -2.3698 H 0 0 0 0 0 0 0.1814 0.3578 -0.2147 H 0 0 0 0 0 0 0.5886 2.0217 -0.5242 H 0 0 0 0 0 0 0.5012 4.3873 0.5817 H 0 0 0 0 0 0 0.3173 6.2327 2.2006 H 0 0 0 0 0 0 -2.1775 3.7534 4.7278 H 0 0 0 0 0 0 -3.0138 1.5856 4.6442 H 0 0 0 0 0 0 -1.7768 -0.9823 3.5833 H 0 0 0 0 0 0 -1.4474 -0.1948 5.1209 H 0 0 0 0 0 0 -3.5097 -0.9459 6.0334 H 0 0 0 0 0 0 -3.3036 -2.2267 4.8479 H 0 0 0 0 0 0 -5.3612 -0.1812 4.9516 H 0 0 0 0 0 0 -5.2043 -1.4186 3.7138 H 0 0 0 0 0 0 -4.8779 1.2734 3.1376 H 0 0 0 0 0 0 -4.0421 -0.0041 2.2650 H 0 0 0 0 0 0 -1.1564 7.7905 2.9634 H 0 0 0 0 0 0 -2.7039 7.3188 3.6012 H 0 0 0 0 0 0 -2.3136 8.6830 5.6384 H 0 0 0 0 0 0 -2.1069 9.6587 4.2167 H 0 0 0 0 0 0 -0.3176 10.0136 5.9544 H 0 0 0 0 0 0 -0.1483 7.7932 6.9009 H 0 0 0 0 0 0 1.4146 8.2115 6.2699 H 0 0 0 0 0 0 0.8100 5.8747 5.6501 H 0 0 0 0 0 0 1.0561 6.8812 4.2535 H 0 0 0 0 0 0 0.0770 10.3013 3.1470 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 25 26 3 0 0 0 M CHG 1 53 -1 M END > ZINC03934467 > 43.9823 > 0.000136853 > 1 > ZINC03934467-488 $$$$ ZINC03941078 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.1547 1.6826 -6.0456 C 0 0 0 0 0 0 -3.0716 2.4018 -6.5771 C 0 0 0 0 0 0 -1.8887 2.5396 -5.8294 C 0 0 0 0 0 0 -1.7681 1.9553 -4.5453 C 0 0 0 0 0 0 -2.8656 1.2241 -4.0020 C 0 0 0 0 0 0 -4.0495 1.1040 -4.7674 C 0 0 0 0 0 0 -2.8317 0.5735 -2.6367 C 0 0 0 0 0 0 -3.8756 0.2560 -2.0631 O 0 0 0 0 0 0 -1.6244 0.2991 -2.1329 N 0 0 0 0 0 0 -1.3323 -0.3746 -0.8733 C 0 0 0 0 0 0 -0.9010 0.6008 0.2492 C 0 0 0 0 0 0 0.3319 1.4406 -0.1801 C 0 0 0 0 0 0 0.7743 2.3751 0.9649 C 0 0 0 0 0 0 1.1509 1.5346 2.2014 C 0 0 0 0 0 0 -0.0780 0.7189 2.6539 C 0 0 0 0 0 0 -0.5202 -0.2177 1.5099 C 0 0 0 0 0 0 -1.2348 1.6739 3.0140 C 0 0 0 0 0 0 -1.6049 2.5123 1.7730 C 0 0 0 0 0 0 -0.3800 3.3354 1.3205 C 0 0 0 0 0 0 -2.0481 1.5766 0.6269 C 0 0 0 0 0 0 -0.6102 2.1157 -3.8178 O 0 0 0 0 0 0 0.6196 2.0050 -4.5235 C 0 0 0 0 0 0 1.6762 1.5251 -3.5292 C 0 0 0 0 0 0 3.0533 1.2919 -4.1739 C 0 0 0 0 0 0 4.0771 0.7533 -3.1750 C 0 0 0 0 0 0 3.6841 0.4532 -2.0260 O 0 0 0 0 0 0 -5.0675 1.5762 -6.6133 H 0 0 0 0 0 0 -3.1475 2.8536 -7.5551 H 0 0 0 0 0 0 -1.0738 3.1112 -6.2477 H 0 0 0 0 0 0 -4.8905 0.5556 -4.3666 H 0 0 0 0 0 0 -0.8391 0.6642 -2.6594 H 0 0 0 0 0 0 -2.1883 -0.9702 -0.5512 H 0 0 0 0 0 0 -0.5280 -1.0853 -1.0685 H 0 0 0 0 0 0 1.1609 0.7904 -0.4694 H 0 0 0 0 0 0 0.0989 2.0419 -1.0586 H 0 0 0 0 0 0 1.6431 2.9490 0.6391 H 0 0 0 0 0 0 1.4991 2.1812 3.0074 H 0 0 0 0 0 0 1.9819 0.8694 1.9597 H 0 0 0 0 0 0 0.1874 0.1224 3.5272 H 0 0 0 0 0 0 -1.3642 -0.8274 1.8343 H 0 0 0 0 0 0 0.2868 -0.9136 1.2741 H 0 0 0 0 0 0 -2.1002 1.1069 3.3589 H 0 0 0 0 0 0 -0.9435 2.3261 3.8381 H 0 0 0 0 0 0 -2.4228 3.1888 2.0223 H 0 0 0 0 0 0 -0.0702 4.0226 2.1083 H 0 0 0 0 0 0 -0.6350 3.9508 0.4566 H 0 0 0 0 0 0 -2.3382 2.1773 -0.2355 H 0 0 0 0 0 0 -2.9382 1.0176 0.9181 H 0 0 0 0 0 0 0.5408 1.2889 -5.3438 H 0 0 0 0 0 0 0.9011 2.9715 -4.9430 H 0 0 0 0 0 0 1.7811 2.2508 -2.7221 H 0 0 0 0 0 0 1.3380 0.5969 -3.0666 H 0 0 0 0 0 0 2.9781 0.5741 -4.9896 H 0 0 0 0 0 0 3.4422 2.2194 -4.5926 H 0 0 0 0 0 0 5.2471 0.6459 -3.5957 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 16 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03941078 > 6.81095 > 7.88614e-05 > 1 > ZINC03941078-489 $$$$ ZINC03941170 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -9.0666 4.5158 -1.8202 C 0 0 0 0 0 0 -8.0839 5.5266 -1.8874 C 0 0 0 0 0 0 -6.8549 5.2433 -2.5145 C 0 0 0 0 0 0 -7.5504 3.0169 -2.9926 C 0 0 0 0 0 0 -8.8003 3.2412 -2.3688 C 0 0 0 0 0 0 -9.8170 2.1103 -2.2671 C 0 0 0 0 0 0 -9.5316 0.9819 -3.2772 C 0 0 0 0 0 0 -8.0332 0.6337 -3.3181 C 0 0 0 0 0 0 -7.2331 1.8253 -3.5262 N 0 0 0 0 0 0 -5.6999 6.2275 -2.5578 C 0 0 0 0 0 0 -4.8247 6.1476 -1.2895 C 0 0 0 0 0 0 -3.3144 6.0605 -1.5909 C 0 0 0 0 0 0 -2.4624 5.6518 -0.3695 C 0 0 0 0 0 0 -1.7654 4.2748 -0.4796 C 0 0 0 0 0 0 -2.6452 3.0401 -0.1685 C 0 0 0 0 0 0 -3.6755 2.6533 -1.2522 C 0 0 1 0 0 0 -4.1845 3.5628 -1.5429 H 0 0 0 0 0 0 -3.0412 2.1111 -2.5581 C 0 0 0 0 0 0 -4.0796 2.1131 -3.6669 C 0 0 0 0 0 0 -4.4097 3.2209 -4.1378 O 0 0 0 0 0 0 -4.8015 1.7921 -0.6737 C 0 0 0 0 0 0 -4.8281 0.3807 -0.8118 C 0 0 0 0 0 0 -5.8930 -0.3579 -0.2580 C 0 0 0 0 0 0 -6.8720 0.3656 0.4397 C 0 0 0 0 0 0 -6.7342 1.7329 0.5546 C 0 0 0 0 0 0 -5.7514 2.4727 0.0199 N 0 0 0 0 0 0 -7.8646 2.2852 1.3439 C 0 0 0 0 0 0 -8.5981 0.9868 1.7614 C 0 0 0 0 0 0 -7.9946 -0.1123 1.0544 O 0 0 0 0 0 0 -10.0089 4.7135 -1.3333 H 0 0 0 0 0 0 -8.2559 6.4978 -1.4460 H 0 0 0 0 0 0 -10.8265 2.4970 -2.4097 H 0 0 0 0 0 0 -9.7667 1.7083 -1.2544 H 0 0 0 0 0 0 -9.8373 1.3072 -4.2730 H 0 0 0 0 0 0 -10.1274 0.0978 -3.0469 H 0 0 0 0 0 0 -7.8172 -0.0783 -4.1151 H 0 0 0 0 0 0 -7.7197 0.1691 -2.3835 H 0 0 0 0 0 0 -6.2413 1.6528 -3.7784 H 0 0 0 0 0 0 -6.0787 7.2404 -2.6959 H 0 0 0 0 0 0 -5.1059 6.0092 -3.4479 H 0 0 0 0 0 0 -5.1236 5.2817 -0.6983 H 0 0 0 0 0 0 -5.0293 7.0027 -0.6453 H 0 0 0 0 0 0 -2.9768 7.0288 -1.9622 H 0 0 0 0 0 0 -3.1322 5.3652 -2.4128 H 0 0 0 0 0 0 -3.0445 5.7066 0.5512 H 0 0 0 0 0 0 -1.6798 6.4029 -0.2537 H 0 0 0 0 0 0 -0.9528 4.2701 0.2478 H 0 0 0 0 0 0 -1.2733 4.1740 -1.4467 H 0 0 0 0 0 0 -3.1715 3.2366 0.7664 H 0 0 0 0 0 0 -2.0130 2.1744 0.0302 H 0 0 0 0 0 0 -2.6150 1.1175 -2.4339 H 0 0 0 0 0 0 -2.2288 2.7535 -2.8911 H 0 0 0 0 0 0 -4.0633 -0.1333 -1.3737 H 0 0 0 0 0 0 -5.9541 -1.4302 -0.3692 H 0 0 0 0 0 0 -7.5051 2.8563 2.1996 H 0 0 0 0 0 0 -8.4812 2.9230 0.7129 H 0 0 0 0 0 0 -8.4812 0.8114 2.8315 H 0 0 0 0 0 0 -9.6660 1.0422 1.5493 H 0 0 0 0 0 0 -6.6607 4.0213 -3.0426 N 0 3 0 0 0 0 -5.7344 3.8053 -3.4995 H 0 0 0 0 0 0 -4.7038 1.0602 -3.9096 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 10 1 0 0 0 3 59 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 59 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 61 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 59 60 1 0 0 0 M CHG 2 59 1 61 -1 M END > ZINC03941170 > 16_S_21_18_15_17 > -117.422 > 0.000139427 > 1 > 16_S_21_18_15_17 > 16_S_21_18_15_17 > ZINC03941170-490 $$$$ ZINC03946713 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -1.5693 -1.0608 2.9824 C 0 0 0 0 0 0 -0.2147 -0.3506 2.8430 C 0 0 0 0 0 0 -0.3014 1.1987 2.7402 C 0 0 2 0 0 0 -0.7859 1.5370 3.6574 H 0 0 0 0 0 0 -1.1916 1.6797 1.5686 C 0 0 0 0 0 0 -0.4823 1.4415 0.2274 C 0 0 2 0 0 0 -0.2598 0.3743 0.1751 H 0 0 0 0 0 0 0.8592 2.2102 0.1081 C 0 0 2 0 0 0 1.4002 1.8637 -1.2753 C 0 0 0 0 0 0 0.5952 1.5778 -2.3223 C 0 0 0 0 0 0 -0.8618 1.6165 -2.2023 C 0 0 0 0 0 0 -1.6341 1.6293 -3.1540 O 0 0 0 0 0 0 -1.3259 1.6707 -0.9419 N 0 0 0 0 0 0 1.7833 1.7329 1.2771 C 0 0 2 0 0 0 1.9421 0.6623 1.1412 H 0 0 0 0 0 0 1.0863 1.9097 2.6702 C 0 0 2 0 0 0 0.8781 2.9662 2.8202 H 0 0 0 0 0 0 2.0626 1.4960 3.7974 C 0 0 2 0 0 0 2.3176 0.4499 3.6168 H 0 0 0 0 0 0 1.5773 1.5637 5.2435 C 0 0 0 0 0 0 2.8751 1.4964 6.0612 C 0 0 0 0 0 0 4.0612 1.6546 5.0729 C 0 0 1 0 0 0 4.3846 0.6465 4.8061 H 0 0 0 0 0 0 3.3954 2.2745 3.8067 C 0 0 1 0 0 0 4.0826 1.9565 2.4583 C 0 0 0 0 0 0 3.2050 2.3637 1.2555 C 0 0 0 0 0 0 3.2145 3.8085 3.9907 C 0 0 0 0 0 0 5.2921 2.3632 5.7217 C 0 0 2 0 0 0 4.9743 3.3436 6.0777 H 0 0 0 0 0 0 6.4551 2.5764 4.7329 C 0 0 0 0 0 0 5.7923 1.5721 6.9587 C 0 0 0 0 0 0 6.8260 2.3187 7.8326 C 0 0 0 0 0 0 7.1046 1.6082 9.1595 C 0 0 0 0 0 0 6.7312 0.4214 9.2888 O 0 0 0 0 0 0 0.6459 3.7482 0.1238 C 0 0 0 0 0 0 -1.4242 -2.1183 3.2052 H 0 0 0 0 0 0 -2.1591 -0.6326 3.7934 H 0 0 0 0 0 0 -2.1558 -1.0062 2.0659 H 0 0 0 0 0 0 0.3285 -0.7743 1.9994 H 0 0 0 0 0 0 0.3674 -0.6250 3.7212 H 0 0 0 0 0 0 -1.4188 2.7384 1.6916 H 0 0 0 0 0 0 -2.1588 1.1802 1.5854 H 0 0 0 0 0 0 2.4691 1.8421 -1.4146 H 0 0 0 0 0 0 1.0274 1.3432 -3.2833 H 0 0 0 0 0 0 -2.3231 1.7379 -0.8203 H 0 0 0 0 0 0 1.0568 2.5029 5.4325 H 0 0 0 0 0 0 0.8954 0.7538 5.5007 H 0 0 0 0 0 0 2.9526 0.5501 6.5986 H 0 0 0 0 0 0 2.8746 2.2876 6.8124 H 0 0 0 0 0 0 5.0416 2.4606 2.3716 H 0 0 0 0 0 0 4.3040 0.8901 2.3972 H 0 0 0 0 0 0 3.7322 2.0755 0.3477 H 0 0 0 0 0 0 3.1433 3.4492 1.2225 H 0 0 0 0 0 0 2.7650 4.0566 4.9516 H 0 0 0 0 0 0 4.1716 4.3261 3.9535 H 0 0 0 0 0 0 2.5914 4.2649 3.2254 H 0 0 0 0 0 0 6.2071 3.3054 3.9665 H 0 0 0 0 0 0 7.3407 2.9704 5.2285 H 0 0 0 0 0 0 6.7396 1.6426 4.2480 H 0 0 0 0 0 0 4.9532 1.3255 7.6087 H 0 0 0 0 0 0 6.2092 0.6125 6.6500 H 0 0 0 0 0 0 7.7808 2.4214 7.3213 H 0 0 0 0 0 0 6.4714 3.3223 8.0643 H 0 0 0 0 0 0 0.2853 4.1242 1.0786 H 0 0 0 0 0 0 1.5659 4.2848 -0.1049 H 0 0 0 0 0 0 -0.0809 4.0601 -0.6263 H 0 0 0 0 0 0 7.7052 2.2777 10.0260 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 67 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 M CHG 1 67 -1 M END > ZINC03946713 > 3_R_16_5_2_4 > 6_R_13_8_5_7 > 8_R_6_14_9_35 > 14_S_8_16_26_15 > 16_S_14_18_3_17 > 18_S_24_16_20_19 > 22_R_24_28_21_23 > 24_R_18_22_25_27 > 28_R_22_31_30_29 > 27.3564 > 9.68216e-05 > 1 > 3_R_16_5_2_4 > 6_R_13_8_5_7 > 8_R_6_14_9_35 > 14_S_8_16_26_15 > 16_S_14_18_3_17 > 18_S_24_16_20_19 > 22_R_24_28_21_23 > 24_R_18_22_25_27 > 28_R_22_31_30_29 > 3_R_16_5_2_4 > 6_R_13_8_5_7 > 8_R_6_14_9_35 > 14_S_8_16_26_15 > 16_S_14_18_3_17 > 18_S_24_16_20_19 > 22_R_24_28_21_23 > 24_R_18_22_25_27 > 28_R_22_31_30_29 > ZINC03946713-491 $$$$ ZINC03949166 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.7461 5.5182 0.0770 C 0 0 0 0 0 0 -0.4976 4.1212 0.0668 O 0 0 0 0 0 0 0.7813 3.6843 -0.2133 C 0 0 0 0 0 0 1.8418 4.5492 -0.5781 C 0 0 0 0 0 0 3.1227 4.0391 -0.8555 C 0 0 0 0 0 0 3.3774 2.6533 -0.7626 C 0 0 0 0 0 0 2.3165 1.7934 -0.4045 C 0 0 0 0 0 0 1.0183 2.2935 -0.1347 C 0 0 0 0 0 0 -0.0552 1.4985 0.2163 O 0 0 0 0 0 0 0.0603 0.0834 0.1407 C 0 0 0 0 0 0 0.0554 -0.4426 -1.2991 C 0 0 0 0 0 0 -0.4667 -1.8812 -1.1985 C 0 0 0 0 0 0 -1.2321 -1.9689 0.1317 C 0 0 0 0 0 0 -1.1862 -0.5633 0.7406 C 0 0 0 0 0 0 4.7581 2.0563 -1.0668 C 0 0 0 0 0 0 5.2551 1.1320 0.0604 C 0 0 0 0 0 0 6.7793 1.0345 -0.1240 C 0 0 2 0 0 0 7.0340 0.1346 -0.6864 H 0 0 0 0 0 0 7.6107 1.0813 1.1659 C 0 0 0 0 0 0 8.8501 1.9194 0.8146 C 0 0 0 0 0 0 8.3325 2.9548 -0.1984 C 0 0 0 0 0 0 7.1891 2.2583 -0.9534 C 0 0 2 0 0 0 7.5465 1.9168 -1.9265 H 0 0 0 0 0 0 5.9057 3.0824 -1.1272 C 0 0 0 0 0 0 9.4881 2.5736 2.0523 C 0 0 0 0 0 0 10.0669 3.6694 1.8875 O 0 0 0 0 0 0 4.6932 1.3052 -2.3377 C 0 0 0 0 0 0 4.6386 0.7146 -3.3337 N 0 0 0 0 0 0 -0.1168 6.0302 0.8063 H 0 0 0 0 0 0 -0.5908 5.9572 -0.9092 H 0 0 0 0 0 0 -1.7845 5.6953 0.3563 H 0 0 0 0 0 0 1.6990 5.6152 -0.6568 H 0 0 0 0 0 0 3.9000 4.7330 -1.1388 H 0 0 0 0 0 0 2.5232 0.7374 -0.3467 H 0 0 0 0 0 0 0.9267 -0.2831 0.6934 H 0 0 0 0 0 0 -0.6358 0.1536 -1.8967 H 0 0 0 0 0 0 1.0314 -0.3864 -1.7815 H 0 0 0 0 0 0 0.3661 -2.5860 -1.1951 H 0 0 0 0 0 0 -1.0997 -2.1301 -2.0510 H 0 0 0 0 0 0 -0.7356 -2.6784 0.7953 H 0 0 0 0 0 0 -2.2579 -2.3129 -0.0051 H 0 0 0 0 0 0 -1.1676 -0.5725 1.8307 H 0 0 0 0 0 0 -2.0701 -0.0029 0.4319 H 0 0 0 0 0 0 5.0280 1.5928 1.0228 H 0 0 0 0 0 0 4.7776 0.1522 0.0512 H 0 0 0 0 0 0 7.8862 0.0894 1.5244 H 0 0 0 0 0 0 7.0608 1.5700 1.9722 H 0 0 0 0 0 0 9.5971 1.2845 0.3392 H 0 0 0 0 0 0 9.1292 3.2869 -0.8641 H 0 0 0 0 0 0 7.9746 3.8406 0.3293 H 0 0 0 0 0 0 5.9075 3.6688 -2.0463 H 0 0 0 0 0 0 5.8171 3.7749 -0.2889 H 0 0 0 0 0 0 9.3981 1.9584 3.1369 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 27 28 3 0 0 0 M CHG 1 53 -1 M END > ZINC03949166 > 17_S_22_16_19_18 > 22_R_17_24_21_23 > 63.4308 > 8.20007e-05 > 1 > 17_S_22_16_19_18 > 22_R_17_24_21_23 > 17_S_22_16_19_18 > 22_R_17_24_21_23 > ZINC03949166-492 $$$$ ZINC03952606 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 3.1714 7.9254 -0.4945 C 0 0 0 0 0 0 3.2144 6.8377 0.5969 C 0 0 0 0 0 0 3.0112 7.4762 1.9852 C 0 0 0 0 0 0 4.6219 6.2030 0.5727 C 0 0 0 0 0 0 2.1001 5.8096 0.3384 C 0 0 0 0 0 0 2.3528 4.4447 0.1067 C 0 0 0 0 0 0 1.2704 3.5750 -0.1176 C 0 0 0 0 0 0 -0.0350 4.1128 -0.1220 C 0 0 0 0 0 0 -0.2029 5.4918 0.1159 C 0 0 0 0 0 0 0.8461 6.3066 0.3474 N 0 0 0 0 0 0 -1.5783 6.1814 0.1277 C 0 0 0 0 0 0 -1.8182 6.8233 1.5087 C 0 0 0 0 0 0 -1.6184 7.2633 -0.9696 C 0 0 0 0 0 0 -2.7387 5.1982 -0.1400 C 0 0 0 0 0 0 1.5133 2.1145 -0.3703 C 0 0 0 0 0 0 2.5489 1.7357 -0.9157 O 0 0 0 0 0 0 0.5550 1.3203 0.1322 N 0 0 0 0 0 0 0.3973 -0.0918 0.0721 C 0 0 0 0 0 0 1.2019 -0.9481 -0.7128 C 0 0 0 0 0 0 0.9525 -2.3344 -0.7223 C 0 0 0 0 0 0 -0.0960 -2.9049 0.0380 C 0 0 0 0 0 0 -0.9018 -2.0403 0.8245 C 0 0 0 0 0 0 -0.6490 -0.6537 0.8317 C 0 0 0 0 0 0 -1.9319 -2.4812 1.5885 F 0 0 0 0 0 0 -0.3120 -4.3987 -0.0240 C 0 0 0 0 0 0 -1.2309 -4.9327 0.6333 O 0 0 0 0 0 0 2.2177 8.4546 -0.4905 H 0 0 0 0 0 0 3.9573 8.6673 -0.3555 H 0 0 0 0 0 0 3.2940 7.4881 -1.4858 H 0 0 0 0 0 0 3.0196 6.7178 2.7685 H 0 0 0 0 0 0 3.7913 8.2022 2.2128 H 0 0 0 0 0 0 2.0538 7.9948 2.0475 H 0 0 0 0 0 0 4.8379 5.7472 -0.3944 H 0 0 0 0 0 0 5.3967 6.9471 0.7575 H 0 0 0 0 0 0 4.7263 5.4329 1.3379 H 0 0 0 0 0 0 3.3523 4.0367 0.0922 H 0 0 0 0 0 0 -0.8787 3.4755 -0.3328 H 0 0 0 0 0 0 -1.0624 7.5768 1.7334 H 0 0 0 0 0 0 -2.7910 7.3116 1.5627 H 0 0 0 0 0 0 -1.7740 6.0753 2.3008 H 0 0 0 0 0 0 -1.4306 6.8301 -1.9525 H 0 0 0 0 0 0 -2.5841 7.7672 -1.0041 H 0 0 0 0 0 0 -0.8577 8.0269 -0.8028 H 0 0 0 0 0 0 -2.7804 4.4122 0.6148 H 0 0 0 0 0 0 -3.7018 5.7086 -0.1241 H 0 0 0 0 0 0 -2.6446 4.7242 -1.1178 H 0 0 0 0 0 0 -0.1574 1.8274 0.6304 H 0 0 0 0 0 0 2.0113 -0.5763 -1.3222 H 0 0 0 0 0 0 1.5718 -2.9826 -1.3261 H 0 0 0 0 0 0 -1.2851 -0.0308 1.4407 H 0 0 0 0 0 0 0.4522 -5.0749 -0.7514 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC03952606 > -39.8324 > 0.000101563 > 1 > ZINC03952606-493 $$$$ ZINC03952607 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 4.9607 -8.0315 0.5732 C 0 0 0 0 0 0 4.8295 -7.2702 -0.7608 C 0 0 0 0 0 0 4.6268 -8.2675 -1.9187 C 0 0 0 0 0 0 6.1588 -6.5251 -1.0096 C 0 0 0 0 0 0 3.6243 -6.3173 -0.6898 C 0 0 0 0 0 0 3.7384 -4.9225 -0.8381 C 0 0 0 0 0 0 2.5815 -4.1267 -0.7552 C 0 0 0 0 0 0 1.3398 -4.7653 -0.5459 C 0 0 0 0 0 0 1.3107 -6.1678 -0.4103 C 0 0 0 0 0 0 2.4331 -6.9122 -0.4740 N 0 0 0 0 0 0 0.0131 -6.9635 -0.1857 C 0 0 0 0 0 0 -0.1884 -7.9541 -1.3495 C 0 0 0 0 0 0 0.1064 -7.7305 1.1483 C 0 0 0 0 0 0 -1.2358 -6.0575 -0.1190 C 0 0 0 0 0 0 2.6755 -2.6360 -0.9134 C 0 0 0 0 0 0 3.5481 -2.1350 -1.6217 O 0 0 0 0 0 0 1.7979 -1.9643 -0.1521 N 0 0 0 0 0 0 1.5412 -0.5715 -0.0450 C 0 0 0 0 0 0 2.1037 0.4085 -0.8983 C 0 0 0 0 0 0 1.7711 1.7683 -0.7297 C 0 0 0 0 0 0 0.8756 2.1731 0.2836 C 0 0 0 0 0 0 0.3179 1.1931 1.1309 C 0 0 0 0 0 0 0.6457 -0.1664 0.9678 C 0 0 0 0 0 0 0.5166 3.6247 0.4579 C 0 0 0 0 0 0 1.0273 4.4672 -0.3134 O 0 0 0 0 0 0 4.0713 -8.6284 0.7789 H 0 0 0 0 0 0 5.8145 -8.7086 0.5685 H 0 0 0 0 0 0 5.0855 -7.3396 1.4066 H 0 0 0 0 0 0 4.5123 -7.7441 -2.8683 H 0 0 0 0 0 0 5.4688 -8.9528 -2.0125 H 0 0 0 0 0 0 3.7296 -8.8699 -1.7716 H 0 0 0 0 0 0 6.3728 -5.8124 -0.2122 H 0 0 0 0 0 0 6.9997 -7.2170 -1.0567 H 0 0 0 0 0 0 6.1394 -5.9778 -1.9529 H 0 0 0 0 0 0 4.6855 -4.4358 -1.0162 H 0 0 0 0 0 0 0.4336 -4.1817 -0.5204 H 0 0 0 0 0 0 0.6359 -8.6654 -1.4130 H 0 0 0 0 0 0 -1.1072 -8.5288 -1.2354 H 0 0 0 0 0 0 -0.2367 -7.4300 -2.3045 H 0 0 0 0 0 0 0.2690 -7.0470 1.9820 H 0 0 0 0 0 0 -0.8018 -8.2974 1.3516 H 0 0 0 0 0 0 0.9374 -8.4369 1.1431 H 0 0 0 0 0 0 -1.3767 -5.5009 -1.0463 H 0 0 0 0 0 0 -2.1413 -6.6424 0.0431 H 0 0 0 0 0 0 -1.1672 -5.3399 0.6994 H 0 0 0 0 0 0 1.2390 -2.5624 0.4322 H 0 0 0 0 0 0 2.7856 0.1513 -1.6935 H 0 0 0 0 0 0 2.1972 2.5195 -1.3797 H 0 0 0 0 0 0 -0.3677 1.5037 1.9067 H 0 0 0 0 0 0 0.1973 -0.8872 1.6340 H 0 0 0 0 0 0 -0.2839 3.9373 1.3681 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC03952607 > -58.5557 > 9.92659e-05 > 1 > ZINC03952607-494 $$$$ ZINC03958997 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.2925 -2.9858 -5.9553 C 0 0 0 0 0 0 -0.6822 -2.4126 -4.6092 C 0 0 0 0 0 0 -1.3844 -3.2067 -3.6783 C 0 0 0 0 0 0 -1.7498 -2.6719 -2.4272 C 0 0 0 0 0 0 -1.4101 -1.3441 -2.0979 C 0 0 0 0 0 0 -0.7229 -0.5450 -3.0352 C 0 0 0 0 0 0 -0.3561 -1.0786 -4.2863 C 0 0 0 0 0 0 -1.7781 -0.8144 -0.8411 N 0 0 0 0 0 0 -0.9616 -0.2975 0.1667 C 0 0 0 0 0 0 -1.8425 0.1014 1.1410 C 0 0 0 0 0 0 -3.1392 -0.2329 0.6821 C 0 0 0 0 0 0 -3.0959 -0.7986 -0.5173 N 0 0 0 0 0 0 -1.5928 0.7632 2.4644 C 0 0 0 0 0 0 -0.4296 1.0640 2.8064 O 0 0 0 0 0 0 0.5450 -0.2707 0.0510 C 0 0 0 0 0 0 1.1221 1.1610 -0.0212 C 0 0 0 0 0 0 2.6590 1.1581 -0.0611 C 0 0 0 0 0 0 3.1746 0.3670 1.0664 N 0 0 0 0 0 0 2.7916 -1.0449 1.0058 C 0 0 0 0 0 0 1.2565 -1.1443 1.1094 C 0 0 0 0 0 0 3.6673 0.9140 2.2596 C 0 0 0 0 0 0 4.1047 0.2673 3.2142 O 0 0 0 0 0 0 3.5817 2.2705 2.2318 O 0 0 0 0 0 0 3.5993 3.1022 3.3958 C 0 0 0 0 0 0 4.9898 3.1155 4.0640 C 0 0 0 0 0 0 3.2948 4.5058 2.8455 C 0 0 0 0 0 0 2.4849 2.7117 4.3911 C 0 0 0 0 0 0 -1.0879 -2.8126 -6.6804 H 0 0 0 0 0 0 0.6207 -2.5201 -6.3266 H 0 0 0 0 0 0 -0.1180 -4.0597 -5.8843 H 0 0 0 0 0 0 -1.6505 -4.2259 -3.9164 H 0 0 0 0 0 0 -2.2931 -3.2711 -1.7108 H 0 0 0 0 0 0 -0.4826 0.4787 -2.7879 H 0 0 0 0 0 0 0.1711 -0.4565 -4.9944 H 0 0 0 0 0 0 -4.0862 -0.0803 1.1788 H 0 0 0 0 0 0 0.8249 -0.7338 -0.8922 H 0 0 0 0 0 0 0.7234 1.6782 -0.8933 H 0 0 0 0 0 0 0.8010 1.7459 0.8390 H 0 0 0 0 0 0 2.9999 0.6993 -0.9892 H 0 0 0 0 0 0 3.0408 2.1788 -0.0859 H 0 0 0 0 0 0 3.2571 -1.6309 1.7998 H 0 0 0 0 0 0 3.1377 -1.4736 0.0654 H 0 0 0 0 0 0 0.9552 -0.8416 2.1116 H 0 0 0 0 0 0 0.9389 -2.1817 1.0064 H 0 0 0 0 0 0 5.7710 3.3648 3.3460 H 0 0 0 0 0 0 5.0297 3.8496 4.8687 H 0 0 0 0 0 0 5.2400 2.1497 4.5026 H 0 0 0 0 0 0 2.3226 4.5262 2.3500 H 0 0 0 0 0 0 3.2722 5.2505 3.6412 H 0 0 0 0 0 0 4.0414 4.8187 2.1154 H 0 0 0 0 0 0 2.6549 1.7327 4.8392 H 0 0 0 0 0 0 2.4061 3.4290 5.2073 H 0 0 0 0 0 0 1.5112 2.6679 3.8976 H 0 0 0 0 0 0 -2.5818 1.0062 3.1895 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03958997 > 19.1216 > 4.33791e-05 > 1 > ZINC03958997-495 $$$$ ZINC03961818 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.6552 9.9502 -4.5446 C 0 0 0 0 0 0 4.2762 9.4701 -5.9503 C 0 0 0 0 0 0 2.8713 9.9274 -6.3707 C 0 0 0 0 0 0 2.4983 9.4437 -7.7611 C 0 0 0 0 0 0 2.0036 8.1336 -7.9798 C 0 0 0 0 0 0 1.6632 7.7314 -9.3049 C 0 0 0 0 0 0 1.8106 8.6114 -10.4021 C 0 0 0 0 0 0 2.3061 9.9107 -10.1692 C 0 0 0 0 0 0 2.6357 10.2947 -8.8696 C 0 0 0 0 0 0 3.0854 11.6017 -8.9855 O 0 0 0 0 0 0 3.0305 12.0143 -10.3469 N 0 0 0 0 0 0 2.5569 10.9861 -11.0463 C 0 0 0 0 0 0 2.3766 11.0997 -12.5295 C 0 0 0 0 0 0 1.8846 7.3136 -6.8774 O 0 0 0 0 0 0 1.3827 5.9959 -7.0558 C 0 0 0 0 0 0 1.3368 5.2881 -5.6980 C 0 0 0 0 0 0 0.2077 5.7520 -4.9711 O 0 0 0 0 0 0 -0.0656 5.1671 -3.7531 C 0 0 0 0 0 0 0.7661 4.1924 -3.1304 C 0 0 0 0 0 0 0.4154 3.6296 -1.8836 C 0 0 0 0 0 0 -0.7753 4.0494 -1.2677 C 0 0 0 0 0 0 -1.5858 5.0063 -1.8639 C 0 0 0 0 0 0 -1.2513 5.5785 -3.1035 C 0 0 0 0 0 0 -2.7949 5.3066 -1.0219 C 0 0 0 0 0 0 -2.7530 4.2205 0.0765 C 0 0 0 0 0 0 -1.3364 3.5833 0.0569 C 0 0 1 0 0 0 -0.7284 4.0410 0.8390 H 0 0 0 0 0 0 -1.3203 2.0465 0.2303 C 0 0 0 0 0 0 -1.8251 1.5812 1.5984 C 0 0 0 0 0 0 -1.8225 2.3999 2.5441 O 0 0 0 0 0 0 3.9599 9.5658 -3.7973 H 0 0 0 0 0 0 5.6545 9.6091 -4.2730 H 0 0 0 0 0 0 4.6466 11.0388 -4.4826 H 0 0 0 0 0 0 4.3291 8.3809 -5.9830 H 0 0 0 0 0 0 5.0100 9.8374 -6.6689 H 0 0 0 0 0 0 2.8098 11.0162 -6.3454 H 0 0 0 0 0 0 2.1278 9.5649 -5.6594 H 0 0 0 0 0 0 1.2823 6.7423 -9.5079 H 0 0 0 0 0 0 1.5480 8.2920 -11.3996 H 0 0 0 0 0 0 3.2395 10.6933 -13.0559 H 0 0 0 0 0 0 1.4931 10.5535 -12.8582 H 0 0 0 0 0 0 2.2568 12.1393 -12.8350 H 0 0 0 0 0 0 2.0517 5.4459 -7.7191 H 0 0 0 0 0 0 0.3887 6.0048 -7.5057 H 0 0 0 0 0 0 2.2626 5.4653 -5.1485 H 0 0 0 0 0 0 1.2402 4.2140 -5.8642 H 0 0 0 0 0 0 1.6830 3.8558 -3.5866 H 0 0 0 0 0 0 1.0442 2.8903 -1.4101 H 0 0 0 0 0 0 -1.8928 6.3192 -3.5561 H 0 0 0 0 0 0 -3.7140 5.2641 -1.6063 H 0 0 0 0 0 0 -2.6951 6.3028 -0.5910 H 0 0 0 0 0 0 -3.4818 3.4516 -0.1826 H 0 0 0 0 0 0 -3.0305 4.5880 1.0651 H 0 0 0 0 0 0 -0.3068 1.6638 0.1264 H 0 0 0 0 0 0 -1.9200 1.5690 -0.5438 H 0 0 0 0 0 0 -2.1934 0.3899 1.6751 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03961818 > 26_S_21_28_25_27 > 18.0687 > 9.05848e-05 > 1 > 26_S_21_28_25_27 > 26_S_21_28_25_27 > ZINC03961818-496 $$$$ ZINC03962026 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.0235 3.7217 1.6248 C 0 0 0 0 0 0 -0.3560 3.6106 0.1272 C 0 0 1 0 0 0 0.4068 4.1918 -0.3950 H 0 0 0 0 0 0 -0.2037 2.1470 -0.3542 C 0 0 0 0 0 0 -0.7286 1.8794 -1.7529 C 0 0 0 0 0 0 -1.8537 1.0610 -1.9619 C 0 0 0 0 0 0 -2.3378 0.8953 -3.2697 C 0 0 0 0 0 0 -1.6926 1.5783 -4.3114 C 0 0 0 0 0 0 -0.5783 2.3172 -4.1305 N 0 0 0 0 0 0 -0.1250 2.4793 -2.8730 C 0 0 0 0 0 0 -2.2321 1.5315 -5.5793 O 0 0 0 0 0 0 -2.1881 2.7487 -6.3250 C 0 0 0 0 0 0 -3.2085 3.7703 -5.7777 C 0 0 0 0 0 0 -2.7287 5.2030 -5.9169 C 0 0 0 0 0 0 -2.6842 5.8896 -7.1475 C 0 0 0 0 0 0 -2.1672 7.2031 -7.1805 C 0 0 0 0 0 0 -1.7023 7.8027 -5.9883 C 0 0 0 0 0 0 -1.7744 7.0652 -4.7835 C 0 0 0 0 0 0 -1.3460 7.5735 -3.6189 N 0 0 0 0 0 0 -0.6083 8.8183 -3.5210 C 0 0 0 0 0 0 -1.0989 9.8284 -4.5749 C 0 0 0 0 0 0 -1.1146 9.2090 -5.9873 C 0 0 0 0 0 0 -1.7411 4.2440 -0.1914 C 0 0 0 0 0 0 -1.7293 5.1106 -1.4506 C 0 0 0 0 0 0 -2.5252 4.8516 -2.3762 O 0 0 0 0 0 0 -0.7503 3.1833 2.2336 H 0 0 0 0 0 0 0.9644 3.3147 1.8410 H 0 0 0 0 0 0 -0.0247 4.7636 1.9468 H 0 0 0 0 0 0 -0.7255 1.4857 0.3387 H 0 0 0 0 0 0 0.8458 1.8525 -0.3160 H 0 0 0 0 0 0 -2.3566 0.5870 -1.1322 H 0 0 0 0 0 0 -3.2221 0.3087 -3.4625 H 0 0 0 0 0 0 0.7405 3.1150 -2.7571 H 0 0 0 0 0 0 -1.1813 3.1684 -6.3469 H 0 0 0 0 0 0 -2.4193 2.5292 -7.3668 H 0 0 0 0 0 0 -4.1727 3.6463 -6.2703 H 0 0 0 0 0 0 -3.3968 3.5877 -4.7179 H 0 0 0 0 0 0 -3.0304 5.4104 -8.0525 H 0 0 0 0 0 0 -2.1193 7.7403 -8.1153 H 0 0 0 0 0 0 -1.2752 6.9312 -2.8014 H 0 0 0 0 0 0 -0.7253 9.2169 -2.5126 H 0 0 0 0 0 0 0.4514 8.5997 -3.6564 H 0 0 0 0 0 0 -2.1123 10.1354 -4.3102 H 0 0 0 0 0 0 -0.4910 10.7339 -4.5563 H 0 0 0 0 0 0 -1.6717 9.8493 -6.6720 H 0 0 0 0 0 0 -0.0948 9.1438 -6.3686 H 0 0 0 0 0 0 -2.5176 3.4837 -0.2725 H 0 0 0 0 0 0 -2.0520 4.9042 0.6175 H 0 0 0 0 0 0 -2.2813 5.8246 -4.8099 N 0 3 0 0 0 0 -2.3435 5.3243 -3.8801 H 0 0 0 0 0 0 -0.9328 6.0720 -1.5131 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 49 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 49 50 1 0 0 0 M CHG 2 49 1 51 -1 M END > ZINC03962026 > 2_S_23_4_1_3 > -123.265 > 9.036e-05 > 1 > 2_S_23_4_1_3 > 2_S_23_4_1_3 > ZINC03962026-497 $$$$ ZINC03962250 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -1.6780 1.9911 -1.8765 C 0 0 0 0 0 0 -0.8972 0.7321 -1.4624 C 0 0 0 0 0 0 -0.2210 0.0859 -2.6807 C 0 0 0 0 0 0 0.1313 1.0166 -0.3483 C 0 0 0 0 0 0 -0.4993 1.5050 0.9448 C 0 0 0 0 0 0 -0.4310 2.8679 1.3000 C 0 0 0 0 0 0 -1.0181 3.3165 2.4993 C 0 0 0 0 0 0 -1.6784 2.4098 3.3575 C 0 0 0 0 0 0 -1.7423 1.0444 2.9977 C 0 0 0 0 0 0 -1.1558 0.5949 1.7982 C 0 0 0 0 0 0 -2.2831 2.8921 4.5995 C 0 0 0 0 0 0 -2.3166 4.1432 5.0621 N 0 0 0 0 0 0 -2.9896 3.9645 6.2300 C 0 0 0 0 0 0 -3.3818 2.7295 6.5118 N 0 0 0 0 0 0 -2.9044 1.9977 5.4147 O 0 0 0 0 0 0 -3.2891 5.1011 7.1332 C 0 0 0 0 0 0 -2.8869 6.4227 6.7976 C 0 0 0 0 0 0 -3.1613 7.5209 7.6424 C 0 0 0 0 0 0 -3.8626 7.2856 8.8384 C 0 0 0 0 0 0 -4.2416 5.9973 9.1931 C 0 0 0 0 0 0 -3.9724 4.8976 8.3599 C 0 0 0 0 0 0 -4.8962 5.9636 10.5442 C 0 0 0 0 0 0 -4.6590 7.3927 11.0827 C 0 0 0 0 0 0 -4.2732 8.3038 9.8793 C 0 0 2 0 0 0 -3.4142 8.9279 10.1239 H 0 0 0 0 0 0 -5.1457 10.2103 8.4664 C 0 0 0 0 0 0 -5.4138 11.1546 9.6402 C 0 0 0 0 0 0 -6.1769 9.9763 10.2520 C 0 0 0 0 0 0 -4.1111 11.4868 10.3649 C 0 0 0 0 0 0 -3.9369 10.9336 11.4690 O 0 0 0 0 0 0 -2.3978 1.7668 -2.6642 H 0 0 0 0 0 0 -2.2385 2.4067 -1.0385 H 0 0 0 0 0 0 -1.0104 2.7691 -2.2478 H 0 0 0 0 0 0 -1.6180 0.0100 -1.0754 H 0 0 0 0 0 0 0.2892 -0.8380 -2.4060 H 0 0 0 0 0 0 -0.9513 -0.1628 -3.4515 H 0 0 0 0 0 0 0.5175 0.7532 -3.1266 H 0 0 0 0 0 0 0.6947 0.1097 -0.1237 H 0 0 0 0 0 0 0.8661 1.7454 -0.6936 H 0 0 0 0 0 0 0.0681 3.5753 0.6530 H 0 0 0 0 0 0 -0.9618 4.3630 2.7638 H 0 0 0 0 0 0 -2.2419 0.3333 3.6399 H 0 0 0 0 0 0 -1.2127 -0.4516 1.5341 H 0 0 0 0 0 0 -2.3469 6.5947 5.8767 H 0 0 0 0 0 0 -2.8209 8.5111 7.3715 H 0 0 0 0 0 0 -4.2710 3.9024 8.6594 H 0 0 0 0 0 0 -4.4511 5.2028 11.1875 H 0 0 0 0 0 0 -5.9588 5.7453 10.4317 H 0 0 0 0 0 0 -3.7807 7.3512 11.7296 H 0 0 0 0 0 0 -5.4660 7.7543 11.7178 H 0 0 0 0 0 0 -4.1314 10.2486 8.0657 H 0 0 0 0 0 0 -5.8847 10.3134 7.6716 H 0 0 0 0 0 0 -6.0109 12.0361 9.4059 H 0 0 0 0 0 0 -7.2376 10.0080 10.0017 H 0 0 0 0 0 0 -6.0499 9.8275 11.3242 H 0 0 0 0 0 0 -5.4390 9.0747 9.3529 N 0 3 0 0 0 0 -6.0626 8.4237 8.9046 H 0 0 0 0 0 0 -3.2500 12.0575 9.6759 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 56 57 1 0 0 0 M CHG 2 56 1 58 -1 M END > ZINC03962250 > 24_S_56_19_23_25 > -38.229 > 9.4656e-05 > 1 > 24_S_56_19_23_25 > 24_S_56_19_23_25 > ZINC03962250-498 $$$$ ZINC03963713 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -3.2423 -5.8893 -4.0578 C 0 0 0 0 0 0 -2.7947 -4.4730 -3.6360 C 0 0 0 0 0 0 -1.2751 -4.3403 -3.4121 C 0 0 0 0 0 0 -3.3825 -3.3588 -4.4393 N 0 0 0 0 0 0 -4.1404 -2.3650 -3.7141 C 0 0 0 0 0 0 -3.8310 -2.0410 -2.3693 C 0 0 0 0 0 0 -4.6042 -1.1114 -1.6531 C 0 0 0 0 0 0 -5.7080 -0.4813 -2.2566 C 0 0 0 0 0 0 -5.9991 -0.7658 -3.6045 C 0 0 0 0 0 0 -5.2151 -1.6832 -4.3422 C 0 0 0 0 0 0 -5.4831 -1.9709 -5.8141 C 0 0 0 0 0 0 -4.1082 -2.1901 -6.4835 C 0 0 0 0 0 0 -3.2510 -3.2572 -5.8108 C 0 0 0 0 0 0 -2.2257 -4.1211 -6.8192 S 0 0 0 0 0 0 -6.3974 -3.2092 -5.9401 C 0 0 0 0 0 0 -6.1708 -0.7888 -6.5358 C 0 0 0 0 0 0 -6.5505 0.4926 -1.4810 C 0 0 1 0 0 0 -8.0579 0.3318 -1.4807 C 0 0 0 0 0 0 -7.2776 0.0552 -0.2207 C 0 0 1 0 0 0 -7.3805 0.7980 0.5684 H 0 0 0 0 0 0 -7.1832 -1.3269 0.3182 C 0 0 0 0 0 0 -7.1429 -1.6457 1.6236 C 0 0 0 0 0 0 -7.0320 -3.0021 2.1422 C 0 0 0 0 0 0 -7.0367 -3.1622 3.4836 C 0 0 0 0 0 0 -6.9328 -4.4763 4.3002 C 0 0 0 0 0 0 -8.0187 -5.0018 4.6254 O 0 0 0 0 0 0 -6.9115 -4.1820 1.1846 C 0 0 0 0 0 0 -5.9492 1.8824 -1.5530 C 0 0 0 0 0 0 -2.7282 -6.2605 -4.9424 H 0 0 0 0 0 0 -3.0360 -6.6034 -3.2599 H 0 0 0 0 0 0 -4.3156 -5.9232 -4.2475 H 0 0 0 0 0 0 -3.2361 -4.4103 -2.6432 H 0 0 0 0 0 0 -1.0124 -3.3392 -3.0694 H 0 0 0 0 0 0 -0.9377 -5.0430 -2.6497 H 0 0 0 0 0 0 -0.6980 -4.5455 -4.3124 H 0 0 0 0 0 0 -2.9972 -2.4939 -1.8544 H 0 0 0 0 0 0 -4.3613 -0.8967 -0.6218 H 0 0 0 0 0 0 -6.8386 -0.2621 -4.0560 H 0 0 0 0 0 0 -4.2560 -2.4362 -7.5363 H 0 0 0 0 0 0 -3.5355 -1.2618 -6.4641 H 0 0 0 0 0 0 -7.3651 -3.0287 -5.4703 H 0 0 0 0 0 0 -6.5811 -3.4673 -6.9834 H 0 0 0 0 0 0 -5.9729 -4.0883 -5.4541 H 0 0 0 0 0 0 -5.6106 0.1383 -6.4072 H 0 0 0 0 0 0 -6.2515 -0.9751 -7.6072 H 0 0 0 0 0 0 -7.1854 -0.6191 -6.1754 H 0 0 0 0 0 0 -8.4822 -0.5251 -2.0008 H 0 0 0 0 0 0 -8.6741 1.2283 -1.4831 H 0 0 0 0 0 0 -7.1383 -2.1144 -0.4196 H 0 0 0 0 0 0 -7.1912 -0.8372 2.3384 H 0 0 0 0 0 0 -7.1232 -2.2853 4.1034 H 0 0 0 0 0 0 -7.8216 -4.2798 0.5935 H 0 0 0 0 0 0 -6.0684 -4.0368 0.5095 H 0 0 0 0 0 0 -6.7516 -5.1279 1.7021 H 0 0 0 0 0 0 -4.9469 1.8806 -1.1237 H 0 0 0 0 0 0 -5.8836 2.2126 -2.5898 H 0 0 0 0 0 0 -6.5586 2.5967 -0.9993 H 0 0 0 0 0 0 -5.7755 -4.8442 4.5942 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03963713 > 17_S_8_19_18_28 > 19_S_17_21_18_20 > 34.4614 > 4.36054e-05 > 1 > 17_S_8_19_18_28 > 19_S_17_21_18_20 > 17_S_8_19_18_28 > 19_S_17_21_18_20 > ZINC03963713-499 $$$$ ZINC03969026 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.9915 5.1412 -2.7795 C 0 0 0 0 0 0 4.1471 4.9567 -1.5157 C 0 0 0 0 0 0 4.1340 3.5861 -1.1646 O 0 0 0 0 0 0 3.4243 3.1856 -0.0907 C 0 0 0 0 0 0 2.8690 3.9876 0.6654 O 0 0 0 0 0 0 3.4061 1.7283 0.0687 C 0 0 0 0 0 0 4.5768 0.8894 -0.0064 C 0 0 0 0 0 0 4.2943 -0.4260 0.2564 C 0 0 0 0 0 0 2.6106 -0.6755 0.5924 S 0 0 0 0 0 0 2.2509 1.0108 0.3427 C 0 0 0 0 0 0 0.9587 1.4074 0.4605 N 0 0 0 0 0 0 0.2301 2.0643 -0.4528 C 0 0 0 0 0 0 0.7165 2.5343 -1.4874 O 0 0 0 0 0 0 -1.2591 2.3044 -0.1057 C 0 0 1 0 0 0 -1.2832 2.5858 0.9484 H 0 0 0 0 0 0 -1.8267 3.5049 -0.9121 C 0 0 0 0 0 0 -3.3272 3.6715 -0.7642 C 0 0 0 0 0 0 -4.1317 2.7121 -0.2815 C 0 0 0 0 0 0 -3.6301 1.3577 0.1823 C 0 0 0 0 0 0 -2.1792 1.0532 -0.2644 C 0 0 2 0 0 0 -2.1879 0.7775 -1.3194 H 0 0 0 0 0 0 -1.7033 -0.1842 0.5173 C 0 0 0 0 0 0 -1.0317 0.0077 1.5579 O 0 0 0 0 0 0 5.2761 -1.5483 0.2989 C 0 0 0 0 0 0 6.7282 -1.0433 0.4128 C 0 0 2 0 0 0 6.8710 -0.6825 1.4328 H 0 0 0 0 0 0 6.9603 0.1554 -0.5310 C 0 0 0 0 0 0 5.9980 1.3317 -0.2619 C 0 0 0 0 0 0 7.7413 -2.1694 0.1613 C 0 0 0 0 0 0 6.0170 4.8099 -2.6170 H 0 0 0 0 0 0 4.5780 4.5654 -3.6080 H 0 0 0 0 0 0 5.0174 6.1887 -3.0787 H 0 0 0 0 0 0 3.1262 5.3005 -1.6907 H 0 0 0 0 0 0 4.5582 5.5468 -0.6954 H 0 0 0 0 0 0 0.3510 0.8666 1.0979 H 0 0 0 0 0 0 -1.3326 4.4230 -0.5933 H 0 0 0 0 0 0 -1.6203 3.3884 -1.9768 H 0 0 0 0 0 0 -3.7458 4.6112 -1.0913 H 0 0 0 0 0 0 -5.1929 2.8897 -0.1920 H 0 0 0 0 0 0 -3.7071 1.3228 1.2704 H 0 0 0 0 0 0 -4.2914 0.5793 -0.2002 H 0 0 0 0 0 0 5.0429 -2.2145 1.1304 H 0 0 0 0 0 0 5.1578 -2.1399 -0.6096 H 0 0 0 0 0 0 7.9916 0.5042 -0.4732 H 0 0 0 0 0 0 6.8095 -0.1838 -1.5570 H 0 0 0 0 0 0 6.3546 1.8933 0.6018 H 0 0 0 0 0 0 6.0526 2.0115 -1.1109 H 0 0 0 0 0 0 7.6525 -2.5641 -0.8514 H 0 0 0 0 0 0 8.7641 -1.8161 0.2939 H 0 0 0 0 0 0 7.5858 -2.9963 0.8549 H 0 0 0 0 0 0 -2.0441 -1.2997 0.0754 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 28 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03969026 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 25_S_24_27_29_26 > -0.968607 > 9.44602e-05 > 1 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 25_S_24_27_29_26 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 25_S_24_27_29_26 > ZINC03969026-500 $$$$ ZINC03969270 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.3775 7.5386 0.2867 C 0 0 0 0 0 0 -2.5788 6.2213 0.2563 C 0 0 0 0 0 0 -3.2402 5.1831 1.1725 C 0 0 0 0 0 0 -2.5481 5.6442 -1.0421 O 0 0 0 0 0 0 -1.7809 6.1463 -2.0338 C 0 0 0 0 0 0 -1.2771 7.2726 -2.0143 O 0 0 0 0 0 0 -1.7427 5.2467 -3.1840 C 0 0 0 0 0 0 -2.2321 5.6074 -4.4846 C 0 0 0 0 0 0 -2.1494 4.5739 -5.3806 C 0 0 0 0 0 0 -1.4653 3.1484 -4.6610 S 0 0 0 0 0 0 -1.2518 3.9554 -3.1193 C 0 0 0 0 0 0 -0.6107 3.3706 -2.0722 N 0 0 0 0 0 0 -0.5871 2.0854 -1.7005 C 0 0 0 0 0 0 -1.3320 1.2335 -2.1952 O 0 0 0 0 0 0 0.4729 1.6808 -0.6401 C 0 0 2 0 0 0 1.4196 2.0854 -1.0014 H 0 0 0 0 0 0 0.6205 0.1323 -0.6043 C 0 0 0 0 0 0 1.5005 -0.3747 0.5201 C 0 0 0 0 0 0 1.8458 0.3717 1.5785 C 0 0 0 0 0 0 1.4094 1.8112 1.7603 C 0 0 0 0 0 0 0.2685 2.2484 0.8054 C 0 0 1 0 0 0 -0.6740 1.8523 1.1845 H 0 0 0 0 0 0 0.1752 3.7830 0.9080 C 0 0 0 0 0 0 0.6051 4.4753 -0.0423 O 0 0 0 0 0 0 -2.5923 4.6165 -6.8045 C 0 0 0 0 0 0 -3.5243 5.8115 -7.0711 C 0 0 0 0 0 0 -2.9991 7.0951 -6.3985 C 0 0 0 0 0 0 -2.8316 6.9361 -4.8718 C 0 0 0 0 0 0 -4.3907 7.3948 -0.0876 H 0 0 0 0 0 0 -3.4446 7.9209 1.3050 H 0 0 0 0 0 0 -2.9028 8.3127 -0.3150 H 0 0 0 0 0 0 -1.5545 6.3935 0.5934 H 0 0 0 0 0 0 -2.7320 4.2217 1.0995 H 0 0 0 0 0 0 -3.1884 5.4946 2.2154 H 0 0 0 0 0 0 -4.2848 5.0205 0.9100 H 0 0 0 0 0 0 -0.1027 3.9777 -1.4032 H 0 0 0 0 0 0 -0.3530 -0.3447 -0.4823 H 0 0 0 0 0 0 1.0247 -0.2171 -1.5548 H 0 0 0 0 0 0 1.8324 -1.3998 0.4525 H 0 0 0 0 0 0 2.4803 -0.0410 2.3485 H 0 0 0 0 0 0 2.2860 2.4459 1.6195 H 0 0 0 0 0 0 1.0868 1.9573 2.7921 H 0 0 0 0 0 0 -3.0898 3.6837 -7.0720 H 0 0 0 0 0 0 -1.7107 4.6911 -7.4417 H 0 0 0 0 0 0 -4.5120 5.5880 -6.6654 H 0 0 0 0 0 0 -3.6547 5.9569 -8.1435 H 0 0 0 0 0 0 -3.6481 7.9432 -6.6174 H 0 0 0 0 0 0 -2.0268 7.3334 -6.8318 H 0 0 0 0 0 0 -3.8067 7.0362 -4.3941 H 0 0 0 0 0 0 -2.2249 7.7588 -4.4917 H 0 0 0 0 0 0 -0.2967 4.2484 1.9652 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03969270 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > -5.87633 > 0.000174009 > 1 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > ZINC03969270-501 $$$$ ZINC03969271 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.7220 1.7716 7.5904 C 0 0 0 0 0 0 -4.6110 2.0543 6.5719 C 0 0 0 0 0 0 -3.3363 1.2512 6.8720 C 0 0 0 0 0 0 -5.1020 1.6929 5.2901 O 0 0 0 0 0 0 -4.6908 2.3490 4.1781 C 0 0 0 0 0 0 -3.9683 3.3482 4.2281 O 0 0 0 0 0 0 -5.2061 1.7436 2.9467 C 0 0 0 0 0 0 -6.5680 1.3059 2.7750 C 0 0 0 0 0 0 -6.8072 0.8175 1.5165 C 0 0 0 0 0 0 -5.3892 0.8752 0.5177 S 0 0 0 0 0 0 -4.4314 1.5377 1.8148 C 0 0 0 0 0 0 -3.1156 1.7703 1.5798 N 0 0 0 0 0 0 -2.0766 1.2812 2.2714 C 0 0 0 0 0 0 -2.2089 0.6560 3.3297 O 0 0 0 0 0 0 -0.6665 1.6226 1.7327 C 0 0 1 0 0 0 -0.7049 2.6684 1.4233 H 0 0 0 0 0 0 0.3951 1.5191 2.8621 C 0 0 0 0 0 0 1.8202 1.6514 2.3596 C 0 0 0 0 0 0 2.1610 1.5285 1.0675 C 0 0 0 0 0 0 1.1583 1.2559 -0.0378 C 0 0 0 0 0 0 -0.2238 0.7944 0.4858 C 0 0 2 0 0 0 -0.1529 -0.2510 0.7881 H 0 0 0 0 0 0 -1.2104 0.8528 -0.6939 C 0 0 0 0 0 0 -1.9226 1.8779 -0.8070 O 0 0 0 0 0 0 -8.1103 0.2980 1.0078 C 0 0 0 0 0 0 -9.1010 0.0247 2.1524 C 0 0 0 0 0 0 -9.0730 1.1533 3.2006 C 0 0 0 0 0 0 -7.6681 1.3511 3.8081 C 0 0 0 0 0 0 -5.9985 0.7169 7.5890 H 0 0 0 0 0 0 -5.4050 2.0358 8.5991 H 0 0 0 0 0 0 -6.6157 2.3515 7.3597 H 0 0 0 0 0 0 -4.3826 3.1207 6.6083 H 0 0 0 0 0 0 -2.5580 1.4692 6.1384 H 0 0 0 0 0 0 -2.9376 1.4930 7.8567 H 0 0 0 0 0 0 -3.5254 0.1781 6.8351 H 0 0 0 0 0 0 -2.8376 2.0053 0.6127 H 0 0 0 0 0 0 0.3233 0.5587 3.3744 H 0 0 0 0 0 0 0.2068 2.2903 3.6095 H 0 0 0 0 0 0 2.5821 1.8323 3.1026 H 0 0 0 0 0 0 3.1918 1.6399 0.7665 H 0 0 0 0 0 0 1.5589 0.4929 -0.7063 H 0 0 0 0 0 0 1.0542 2.1653 -0.6321 H 0 0 0 0 0 0 -7.9501 -0.6086 0.4230 H 0 0 0 0 0 0 -8.5348 1.0340 0.3244 H 0 0 0 0 0 0 -8.8247 -0.9097 2.6429 H 0 0 0 0 0 0 -10.1061 -0.1187 1.7554 H 0 0 0 0 0 0 -9.8002 0.9666 3.9909 H 0 0 0 0 0 0 -9.3782 2.0803 2.7134 H 0 0 0 0 0 0 -7.4909 0.5671 4.5453 H 0 0 0 0 0 0 -7.6445 2.2930 4.3568 H 0 0 0 0 0 0 -1.2142 -0.1169 -1.4784 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03969271 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > -1.15177 > 6.12696e-05 > 1 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > ZINC03969271-502 $$$$ ZINC03969280 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.1851 3.7308 -0.8423 C 0 0 0 0 0 0 1.7265 4.0898 -0.6524 C 0 0 0 0 0 0 0.8899 3.2646 0.1272 C 0 0 0 0 0 0 -0.4698 3.5925 0.2929 C 0 0 0 0 0 0 -1.0034 4.7429 -0.3220 C 0 0 0 0 0 0 -0.1652 5.5683 -1.0995 C 0 0 0 0 0 0 1.1948 5.2425 -1.2665 C 0 0 0 0 0 0 -2.4154 5.0875 -0.1373 C 0 0 0 0 0 0 -2.9360 5.6027 1.0218 C 0 0 0 0 0 0 -4.6325 5.9234 0.8683 S 0 0 0 0 0 0 -4.6725 5.3519 -0.7893 C 0 0 0 0 0 0 -3.4049 4.9382 -1.1775 C 0 0 0 0 0 0 -3.1002 4.3874 -2.5070 C 0 0 0 0 0 0 -2.3104 3.4634 -2.7217 O 0 0 0 0 0 0 -3.7260 5.0417 -3.4977 O 0 0 0 0 0 0 -3.6912 4.5152 -4.8120 C 0 0 0 0 0 0 -5.8213 5.2980 -1.5249 N 0 0 0 0 0 0 -7.0260 5.8505 -1.3002 C 0 0 0 0 0 0 -7.3065 6.5805 -0.3465 O 0 0 0 0 0 0 -8.0677 5.5512 -2.3846 C 0 0 2 0 0 0 -7.6429 5.9236 -3.3190 H 0 0 0 0 0 0 -9.4795 6.1692 -2.1906 C 0 0 1 0 0 0 -9.4819 7.1301 -1.6745 H 0 0 0 0 0 0 -10.1896 6.2038 -3.5570 C 0 0 0 0 0 0 -10.4707 4.7130 -3.8266 C 0 0 0 0 0 0 -9.9321 4.0179 -2.5545 C 0 0 2 0 0 0 -10.3535 3.0270 -2.3831 H 0 0 0 0 0 0 -10.2615 5.0600 -1.4859 C 0 0 0 0 0 0 -8.3858 4.0363 -2.4715 C 0 0 1 0 0 0 -8.0903 3.5238 -1.5545 H 0 0 0 0 0 0 -7.6090 3.3446 -3.5982 C 0 0 0 0 0 0 -6.4076 3.6812 -3.7104 O 0 0 0 0 0 0 -2.2190 5.8960 2.2981 C 0 0 0 0 0 0 3.3008 3.0907 -1.7172 H 0 0 0 0 0 0 3.7906 4.6257 -0.9871 H 0 0 0 0 0 0 3.5711 3.1989 0.0276 H 0 0 0 0 0 0 1.2816 2.3732 0.5945 H 0 0 0 0 0 0 -1.1124 2.9559 0.8836 H 0 0 0 0 0 0 -0.5716 6.4503 -1.5726 H 0 0 0 0 0 0 1.8226 5.8786 -1.8728 H 0 0 0 0 0 0 -2.6792 4.5421 -5.2161 H 0 0 0 0 0 0 -4.0463 3.4835 -4.8267 H 0 0 0 0 0 0 -4.3408 5.1015 -5.4615 H 0 0 0 0 0 0 -5.8102 4.7291 -2.3845 H 0 0 0 0 0 0 -9.5765 6.6569 -4.3369 H 0 0 0 0 0 0 -11.1219 6.7658 -3.4964 H 0 0 0 0 0 0 -9.9847 4.3552 -4.7352 H 0 0 0 0 0 0 -11.5404 4.5363 -3.9389 H 0 0 0 0 0 0 -11.3287 5.2687 -1.3969 H 0 0 0 0 0 0 -9.8638 4.8143 -0.4993 H 0 0 0 0 0 0 -1.3001 6.4507 2.1071 H 0 0 0 0 0 0 -2.8375 6.4914 2.9698 H 0 0 0 0 0 0 -1.9555 4.9714 2.8112 H 0 0 0 0 0 0 -8.1875 2.4793 -4.2866 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03969280 > 20_R_18_29_22_21 > 22_S_20_28_24_23 > 26_R_29_28_25_27 > 29_R_31_20_26_30 > 31.7786 > 8.41342e-05 > 1 > 20_R_18_29_22_21 > 22_S_20_28_24_23 > 26_R_29_28_25_27 > 29_R_31_20_26_30 > 20_R_18_29_22_21 > 22_S_20_28_24_23 > 26_R_29_28_25_27 > 29_R_31_20_26_30 > ZINC03969280-503 $$$$ ZINC03969282 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 7.8936 0.9994 -1.9422 C 0 0 0 0 0 0 7.0746 1.2229 -0.6885 C 0 0 0 0 0 0 7.6408 1.0066 0.5835 C 0 0 0 0 0 0 6.8673 1.2051 1.7430 C 0 0 0 0 0 0 5.5233 1.6225 1.6420 C 0 0 0 0 0 0 4.9527 1.8417 0.3645 C 0 0 0 0 0 0 5.7341 1.6444 -0.7920 C 0 0 0 0 0 0 3.5637 2.2892 0.2170 C 0 0 0 0 0 0 3.1857 3.6027 0.1142 C 0 0 0 0 0 0 1.4632 3.7597 0.0006 S 0 0 0 0 0 0 1.2191 2.0247 0.0853 C 0 0 0 0 0 0 2.4440 1.3804 0.1955 C 0 0 0 0 0 0 2.5918 -0.0799 0.2792 C 0 0 0 0 0 0 3.4837 -0.7309 -0.2724 O 0 0 0 0 0 0 1.6803 -0.6478 1.0844 O 0 0 0 0 0 0 1.5668 -2.0591 1.1212 C 0 0 0 0 0 0 -0.0143 1.4452 0.0043 N 0 0 0 0 0 0 -1.2400 1.9910 0.0867 C 0 0 0 0 0 0 -1.4747 3.1830 0.2994 O 0 0 0 0 0 0 -2.3879 0.9837 -0.0493 C 0 0 1 0 0 0 -2.2420 0.2540 0.7497 H 0 0 0 0 0 0 -3.8319 1.5490 0.0414 C 0 0 2 0 0 0 -3.9343 2.4162 0.6949 H 0 0 0 0 0 0 -4.7868 0.3945 0.3983 C 0 0 0 0 0 0 -4.7968 -0.4441 -0.8944 C 0 0 0 0 0 0 -3.8864 0.3662 -1.8463 C 0 0 1 0 0 0 -4.0491 0.1478 -2.9020 H 0 0 0 0 0 0 -4.2109 1.7974 -1.4191 C 0 0 0 0 0 0 -2.3925 0.3041 -1.4427 C 0 0 2 0 0 0 -1.8228 0.8923 -2.1640 H 0 0 0 0 0 0 -1.7237 -1.0755 -1.4167 C 0 0 0 0 0 0 -0.6650 -1.1488 -0.7513 O 0 0 0 0 0 0 4.0665 4.8076 0.1035 C 0 0 0 0 0 0 4.7038 1.8254 2.9044 C 0 0 0 0 0 0 8.2479 1.9523 -2.3352 H 0 0 0 0 0 0 8.7568 0.3645 -1.7418 H 0 0 0 0 0 0 7.2895 0.5131 -2.7090 H 0 0 0 0 0 0 8.6663 0.6809 0.6763 H 0 0 0 0 0 0 7.3108 1.0293 2.7117 H 0 0 0 0 0 0 5.2879 1.8065 -1.7627 H 0 0 0 0 0 0 0.7078 -2.3444 1.7278 H 0 0 0 0 0 0 1.4179 -2.4635 0.1187 H 0 0 0 0 0 0 2.4613 -2.5106 1.5504 H 0 0 0 0 0 0 -0.0533 0.4305 -0.1737 H 0 0 0 0 0 0 -5.7858 0.7708 0.6197 H 0 0 0 0 0 0 -4.4471 -0.1795 1.2611 H 0 0 0 0 0 0 -5.8066 -0.5192 -1.2978 H 0 0 0 0 0 0 -4.4339 -1.4603 -0.7344 H 0 0 0 0 0 0 -3.5854 2.5499 -1.9032 H 0 0 0 0 0 0 -5.2596 2.0648 -1.5572 H 0 0 0 0 0 0 4.7182 4.7982 -0.7700 H 0 0 0 0 0 0 3.4799 5.7260 0.0783 H 0 0 0 0 0 0 4.6956 4.8325 0.9933 H 0 0 0 0 0 0 3.8816 1.1100 2.9395 H 0 0 0 0 0 0 5.3081 1.6901 3.8011 H 0 0 0 0 0 0 4.2830 2.8310 2.9290 H 0 0 0 0 0 0 -2.2315 -2.0045 -2.0775 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC03969282 > 20_S_18_29_22_21 > 22_R_20_28_24_23 > 26_S_29_28_25_27 > 29_S_31_20_26_30 > 31.4301 > 7.81867e-05 > 1 > 20_S_18_29_22_21 > 22_R_20_28_24_23 > 26_S_29_28_25_27 > 29_S_31_20_26_30 > 20_S_18_29_22_21 > 22_R_20_28_24_23 > 26_S_29_28_25_27 > 29_S_31_20_26_30 > ZINC03969282-504 $$$$ ZINC03969752 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 6.2709 -6.3963 -0.6009 C 0 0 0 0 0 0 4.9640 -7.2138 -0.5078 C 0 0 0 0 0 0 4.9959 -7.9977 0.8191 C 0 0 0 0 0 0 4.9464 -8.2041 -1.6890 C 0 0 0 0 0 0 3.7013 -6.3346 -0.5556 C 0 0 0 0 0 0 3.7648 -4.9265 -0.6763 C 0 0 0 0 0 0 2.5914 -4.1459 -0.7099 C 0 0 0 0 0 0 1.3311 -4.7825 -0.6537 C 0 0 0 0 0 0 1.2314 -6.1886 -0.5321 C 0 0 0 0 0 0 2.4268 -6.9417 -0.4803 C 0 0 0 0 0 0 -0.1241 -6.9158 -0.4626 C 0 0 0 0 0 0 -0.2220 -7.6969 0.8628 C 0 0 0 0 0 0 -1.3303 -5.9535 -0.5285 C 0 0 0 0 0 0 -0.2429 -7.8962 -1.6462 C 0 0 0 0 0 0 2.6958 -2.6527 -0.8433 C 0 0 0 0 0 0 3.6055 -2.1505 -1.5013 O 0 0 0 0 0 0 1.7862 -1.9770 -0.1224 N 0 0 0 0 0 0 1.5373 -0.5812 -0.0276 C 0 0 0 0 0 0 2.1178 0.3897 -0.8792 C 0 0 0 0 0 0 1.7891 1.7524 -0.7264 C 0 0 0 0 0 0 0.8790 2.1694 0.2689 C 0 0 0 0 0 0 0.3029 1.1983 1.1143 C 0 0 0 0 0 0 0.6268 -0.1640 0.9668 C 0 0 0 0 0 0 0.5233 3.6239 0.4258 C 0 0 0 0 0 0 1.0496 4.4584 -0.3437 O 0 0 0 0 0 0 6.3631 -5.6889 0.2243 H 0 0 0 0 0 0 7.1480 -7.0430 -0.5646 H 0 0 0 0 0 0 6.3286 -5.8347 -1.5343 H 0 0 0 0 0 0 4.1398 -8.6635 0.9252 H 0 0 0 0 0 0 5.8923 -8.6134 0.8974 H 0 0 0 0 0 0 4.9878 -7.3193 1.6732 H 0 0 0 0 0 0 4.9025 -7.6738 -2.6412 H 0 0 0 0 0 0 5.8411 -8.8271 -1.7011 H 0 0 0 0 0 0 4.0889 -8.8753 -1.6515 H 0 0 0 0 0 0 4.7097 -4.4081 -0.7426 H 0 0 0 0 0 0 0.4451 -4.1709 -0.7209 H 0 0 0 0 0 0 2.3651 -8.0145 -0.3896 H 0 0 0 0 0 0 -0.1194 -7.0288 1.7188 H 0 0 0 0 0 0 -1.1821 -8.2052 0.9565 H 0 0 0 0 0 0 0.5525 -8.4585 0.9508 H 0 0 0 0 0 0 -1.3447 -5.3879 -1.4612 H 0 0 0 0 0 0 -2.2742 -6.4967 -0.4743 H 0 0 0 0 0 0 -1.3258 -5.2431 0.2991 H 0 0 0 0 0 0 0.5319 -8.6622 -1.6263 H 0 0 0 0 0 0 -1.2035 -8.4120 -1.6428 H 0 0 0 0 0 0 -0.1556 -7.3711 -2.5983 H 0 0 0 0 0 0 1.1972 -2.5609 0.4456 H 0 0 0 0 0 0 2.8103 0.1218 -1.6617 H 0 0 0 0 0 0 2.2292 2.4963 -1.3754 H 0 0 0 0 0 0 -0.3940 1.5178 1.8762 H 0 0 0 0 0 0 0.1639 -0.8780 1.6305 H 0 0 0 0 0 0 -0.2905 3.9472 1.3203 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC03969752 > -0.850861 > 7.75582e-05 > 1 > ZINC03969752-505 $$$$ ZINC03969792 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 9.3001 -2.0806 2.7176 C 0 0 0 0 0 0 8.6938 -0.9027 2.5046 C 0 0 0 0 0 0 7.9114 -0.5502 1.2561 C 0 0 0 0 0 0 6.6370 0.2222 1.5532 C 0 0 0 0 0 0 5.3970 -0.4483 1.5144 C 0 0 0 0 0 0 4.1982 0.2373 1.8094 C 0 0 0 0 0 0 4.2495 1.6181 2.0874 C 0 0 0 0 0 0 5.4850 2.2932 2.1269 C 0 0 0 0 0 0 6.6935 1.5985 1.8731 C 0 0 0 0 0 0 7.9391 2.1864 1.9164 O 0 0 0 0 0 0 8.0515 3.5193 2.4000 C 0 0 0 0 0 0 9.4947 3.9671 2.5465 C 0 0 0 0 0 0 9.7852 5.3381 2.7065 C 0 0 0 0 0 0 11.1175 5.7671 2.8723 C 0 0 0 0 0 0 12.1770 4.8339 2.8850 C 0 0 0 0 0 0 11.8812 3.4624 2.7256 C 0 0 0 0 0 0 10.5500 3.0291 2.5595 C 0 0 0 0 0 0 13.5987 5.2943 3.0697 C 0 0 0 0 0 0 14.5113 4.4377 3.0806 O 0 0 0 0 0 0 2.8707 -0.4687 1.7634 C 0 0 0 0 0 0 1.9765 0.0083 1.0636 O 0 0 0 0 0 0 2.7127 -1.6116 2.4823 N 0 0 0 0 0 0 1.5353 -2.4769 2.2901 C 0 0 0 0 0 0 0.7147 -2.6030 3.5851 C 0 0 0 0 0 0 1.5886 -3.0948 4.7446 C 0 0 0 0 0 0 2.8235 -2.1994 4.9000 C 0 0 0 0 0 0 3.5982 -2.0590 3.5761 C 0 0 0 0 0 0 9.8542 -2.2599 3.6276 H 0 0 0 0 0 0 9.2557 -2.8774 1.9901 H 0 0 0 0 0 0 8.7707 -0.1224 3.2500 H 0 0 0 0 0 0 7.6866 -1.4511 0.6847 H 0 0 0 0 0 0 8.5476 0.0646 0.6175 H 0 0 0 0 0 0 5.3664 -1.4993 1.2666 H 0 0 0 0 0 0 3.3350 2.1619 2.2772 H 0 0 0 0 0 0 5.4791 3.3483 2.3529 H 0 0 0 0 0 0 7.5450 4.2011 1.7152 H 0 0 0 0 0 0 7.5782 3.6066 3.3792 H 0 0 0 0 0 0 8.9909 6.0687 2.7062 H 0 0 0 0 0 0 11.3456 6.8165 2.9956 H 0 0 0 0 0 0 12.6928 2.7486 2.7360 H 0 0 0 0 0 0 10.3491 1.9747 2.4447 H 0 0 0 0 0 0 1.8855 -3.4612 1.9776 H 0 0 0 0 0 0 0.8858 -2.1305 1.4841 H 0 0 0 0 0 0 -0.1224 -3.2851 3.4322 H 0 0 0 0 0 0 0.2807 -1.6337 3.8354 H 0 0 0 0 0 0 1.0140 -3.1099 5.6715 H 0 0 0 0 0 0 1.9030 -4.1223 4.5566 H 0 0 0 0 0 0 2.5142 -1.2106 5.2424 H 0 0 0 0 0 0 3.4793 -2.5990 5.6745 H 0 0 0 0 0 0 4.0383 -3.0165 3.2950 H 0 0 0 0 0 0 4.4345 -1.3856 3.7602 H 0 0 0 0 0 0 13.8194 6.5186 3.2092 O 0 5 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03969792 > 42.8643 > 0.000102157 > 1 > ZINC03969792-506 $$$$ ZINC03969851 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.8399 4.5834 0.2634 C 0 0 0 0 0 0 -3.5755 3.7573 0.1632 C 0 0 0 0 0 0 -3.3395 2.9490 -0.9679 C 0 0 0 0 0 0 -2.1530 2.1950 -1.0615 C 0 0 0 0 0 0 -1.1902 2.2417 -0.0310 C 0 0 0 0 0 0 -1.4369 3.0429 1.1028 C 0 0 0 0 0 0 -2.6198 3.8016 1.1988 C 0 0 0 0 0 0 0.0083 1.3997 -0.1182 C 0 0 0 0 0 0 -0.0726 0.0375 -0.2601 C 0 0 0 0 0 0 1.4809 -0.7224 -0.3010 S 0 0 0 0 0 0 2.2889 0.8191 -0.1328 C 0 0 0 0 0 0 1.3794 1.8670 -0.0607 C 0 0 0 0 0 0 1.8464 3.3109 0.0458 C 0 0 0 0 0 0 3.0724 3.5506 0.1977 O 0 0 0 0 0 0 3.6352 0.9686 -0.0759 N 0 0 0 0 0 0 4.6428 0.1241 -0.3326 C 0 0 0 0 0 0 4.5187 -1.0813 -0.5612 O 0 0 0 0 0 0 6.0141 0.7391 -0.2418 C 0 0 0 0 0 0 6.2024 2.1295 -0.4130 C 0 0 0 0 0 0 7.4893 2.7087 -0.3217 C 0 0 0 0 0 0 8.6040 1.8651 -0.1013 C 0 0 0 0 0 0 8.4396 0.4709 0.0606 C 0 0 0 0 0 0 7.1378 -0.0814 -0.0108 C 0 0 0 0 0 0 9.5790 -0.2797 0.2726 O 0 0 0 0 0 0 9.4324 -1.6752 0.4843 C 0 0 0 0 0 0 9.8684 2.3929 -0.0215 O 0 0 0 0 0 0 10.4093 2.7447 -1.2834 C 0 0 0 0 0 0 7.7154 4.0657 -0.4400 O 0 0 0 0 0 0 6.5863 4.9326 -0.4070 C 0 0 0 0 0 0 -5.5922 4.0501 0.8442 H 0 0 0 0 0 0 -4.6357 5.5364 0.7522 H 0 0 0 0 0 0 -5.2485 4.7936 -0.7252 H 0 0 0 0 0 0 -4.0583 2.9099 -1.7723 H 0 0 0 0 0 0 -1.9702 1.5836 -1.9321 H 0 0 0 0 0 0 -0.6940 3.0971 1.8853 H 0 0 0 0 0 0 -2.7743 4.4274 2.0647 H 0 0 0 0 0 0 -0.9665 -0.5599 -0.3257 H 0 0 0 0 0 0 3.8757 1.9485 0.1030 H 0 0 0 0 0 0 5.3439 2.7543 -0.6114 H 0 0 0 0 0 0 6.9706 -1.1414 0.1050 H 0 0 0 0 0 0 8.8155 -1.8832 1.3596 H 0 0 0 0 0 0 9.0013 -2.1673 -0.3885 H 0 0 0 0 0 0 10.4132 -2.1165 0.6603 H 0 0 0 0 0 0 11.4430 3.0659 -1.1582 H 0 0 0 0 0 0 10.4034 1.8922 -1.9643 H 0 0 0 0 0 0 9.8599 3.5643 -1.7470 H 0 0 0 0 0 0 5.9693 4.8198 -1.2994 H 0 0 0 0 0 0 5.9690 4.7616 0.4770 H 0 0 0 0 0 0 6.9264 5.9672 -0.3734 H 0 0 0 0 0 0 1.0413 4.2611 -0.0321 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 50 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M CHG 1 50 -1 M END > ZINC03969851 > 28.0676 > 5.53725e-05 > 1 > ZINC03969851-507 $$$$ ZINC03970093 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -4.3420 3.9626 0.1386 C 0 0 0 0 0 0 -2.9695 3.3585 -0.1815 C 0 0 0 0 0 0 -1.8146 4.3294 0.1020 C 0 0 0 0 0 0 -0.4659 3.7160 -0.2198 C 0 0 0 0 0 0 0.2438 3.0044 0.7679 C 0 0 0 0 0 0 1.4954 2.4348 0.4656 C 0 0 0 0 0 0 2.0563 2.5637 -0.8201 C 0 0 0 0 0 0 1.3375 3.2780 -1.8107 C 0 0 0 0 0 0 0.0851 3.8486 -1.5101 C 0 0 0 0 0 0 3.2839 1.9747 -1.0240 O 0 0 0 0 0 0 3.8872 2.0992 -2.3109 C 0 0 0 0 0 0 5.2486 1.3998 -2.3232 C 0 0 0 0 0 0 5.7472 1.0564 -3.3950 O 0 0 0 0 0 0 5.8317 1.1957 -1.1386 N 0 0 0 0 0 0 7.1178 0.6477 -1.0274 N 0 0 0 0 0 0 7.5161 0.1759 0.1551 C 0 0 0 0 0 0 6.7201 -0.0320 1.0772 O 0 0 0 0 0 0 9.0194 -0.1325 0.3118 C 0 0 2 0 0 0 9.3695 -0.4955 -0.6561 H 0 0 0 0 0 0 9.2518 -1.2672 1.3395 C 0 0 0 0 0 0 10.7429 -1.6060 1.4922 C 0 0 0 0 0 0 11.5461 -0.3621 1.8967 C 0 0 0 0 0 0 11.3494 0.7735 0.8799 C 0 0 0 0 0 0 9.8587 1.1285 0.6853 C 0 0 1 0 0 0 9.4721 1.5347 1.6207 H 0 0 0 0 0 0 9.7594 2.2550 -0.3603 C 0 0 0 0 0 0 9.4558 1.9412 -1.5348 O 0 0 0 0 0 0 -4.4152 4.2397 1.1906 H 0 0 0 0 0 0 -4.5288 4.8559 -0.4582 H 0 0 0 0 0 0 -5.1389 3.2492 -0.0730 H 0 0 0 0 0 0 -2.9424 3.0570 -1.2296 H 0 0 0 0 0 0 -2.8302 2.4476 0.4024 H 0 0 0 0 0 0 -1.8260 4.6327 1.1498 H 0 0 0 0 0 0 -1.9380 5.2428 -0.4814 H 0 0 0 0 0 0 -0.1657 2.8913 1.7609 H 0 0 0 0 0 0 2.0362 1.8922 1.2274 H 0 0 0 0 0 0 1.7256 3.4034 -2.8097 H 0 0 0 0 0 0 -0.4503 4.3890 -2.2769 H 0 0 0 0 0 0 3.2549 1.6458 -3.0755 H 0 0 0 0 0 0 4.0421 3.1487 -2.5648 H 0 0 0 0 0 0 5.4435 1.4175 -0.2323 H 0 0 0 0 0 0 7.8078 1.0868 -1.6499 H 0 0 0 0 0 0 8.8509 -0.9711 2.3103 H 0 0 0 0 0 0 8.6989 -2.1579 1.0390 H 0 0 0 0 0 0 11.1270 -2.0009 0.5508 H 0 0 0 0 0 0 10.8717 -2.3915 2.2370 H 0 0 0 0 0 0 12.6051 -0.6082 1.9759 H 0 0 0 0 0 0 11.2299 -0.0231 2.8840 H 0 0 0 0 0 0 11.7798 0.4870 -0.0810 H 0 0 0 0 0 0 11.8958 1.6612 1.2029 H 0 0 0 0 0 0 9.9893 3.4142 0.0384 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC03970093 > 18_R_16_24_20_19 > 24_R_26_18_23_25 > -30.0537 > 8.08823e-05 > 1 > 18_R_16_24_20_19 > 24_R_26_18_23_25 > 18_R_16_24_20_19 > 24_R_26_18_23_25 > ZINC03970093-508 $$$$ ZINC03970094 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 9.3431 3.2029 0.0130 C 0 0 0 0 0 0 7.9107 2.7423 -0.2826 C 0 0 0 0 0 0 6.8662 3.8265 0.0183 C 0 0 0 0 0 0 5.4565 3.3543 -0.2794 C 0 0 0 0 0 0 4.6946 2.7195 0.7216 C 0 0 0 0 0 0 3.3864 2.2808 0.4415 C 0 0 0 0 0 0 2.8198 2.4660 -0.8348 C 0 0 0 0 0 0 3.5911 3.1026 -1.8389 C 0 0 0 0 0 0 4.9002 3.5421 -1.5606 C 0 0 0 0 0 0 1.5351 2.0057 -1.0167 O 0 0 0 0 0 0 0.9260 2.1909 -2.2935 C 0 0 0 0 0 0 -0.4998 1.6345 -2.2814 C 0 0 0 0 0 0 -1.0492 1.3435 -3.3439 O 0 0 0 0 0 0 -1.0806 1.4917 -1.0868 N 0 0 0 0 0 0 -2.4140 1.0782 -0.9528 N 0 0 0 0 0 0 -2.8383 0.6501 0.2373 C 0 0 0 0 0 0 -2.0523 0.3622 1.1463 O 0 0 0 0 0 0 -4.3624 0.4974 0.4200 C 0 0 1 0 0 0 -4.7643 0.1717 -0.5411 H 0 0 0 0 0 0 -4.6923 -0.6072 1.4539 C 0 0 0 0 0 0 -6.2074 -0.7915 1.6324 C 0 0 0 0 0 0 -6.8721 0.5282 2.0477 C 0 0 0 0 0 0 -6.5775 1.6373 1.0253 C 0 0 0 0 0 0 -5.0618 1.8378 0.8048 C 0 0 2 0 0 0 -4.6198 2.2026 1.7327 H 0 0 0 0 0 0 -4.8654 2.9478 -0.2447 C 0 0 0 0 0 0 -4.6156 2.6041 -1.4234 O 0 0 0 0 0 0 9.4622 3.4714 1.0631 H 0 0 0 0 0 0 10.0590 2.4115 -0.2104 H 0 0 0 0 0 0 9.6102 4.0721 -0.5887 H 0 0 0 0 0 0 7.6888 1.8507 0.3055 H 0 0 0 0 0 0 7.8351 2.4448 -1.3294 H 0 0 0 0 0 0 7.0726 4.7222 -0.5691 H 0 0 0 0 0 0 6.9264 4.1275 1.0651 H 0 0 0 0 0 0 5.1072 2.5654 1.7078 H 0 0 0 0 0 0 2.8058 1.7967 1.2135 H 0 0 0 0 0 0 3.2010 3.2666 -2.8315 H 0 0 0 0 0 0 5.4750 4.0246 -2.3374 H 0 0 0 0 0 0 1.4955 1.6748 -3.0677 H 0 0 0 0 0 0 0.8751 3.2506 -2.5470 H 0 0 0 0 0 0 -0.6564 1.6729 -0.1875 H 0 0 0 0 0 0 -3.0659 1.5854 -1.5644 H 0 0 0 0 0 0 -4.2387 -1.5500 1.1459 H 0 0 0 0 0 0 -4.2468 -0.3534 2.4171 H 0 0 0 0 0 0 -6.6458 -1.1454 0.6984 H 0 0 0 0 0 0 -6.4033 -1.5594 2.3809 H 0 0 0 0 0 0 -7.9492 0.3919 2.1452 H 0 0 0 0 0 0 -6.5062 0.8334 3.0288 H 0 0 0 0 0 0 -7.0512 1.3960 0.0724 H 0 0 0 0 0 0 -7.0246 2.5764 1.3555 H 0 0 0 0 0 0 -4.9687 4.1245 0.1554 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC03970094 > 18_S_16_24_20_19 > 24_S_26_18_23_25 > -30.0537 > 7.89906e-05 > 1 > 18_S_16_24_20_19 > 24_S_26_18_23_25 > 18_S_16_24_20_19 > 24_S_26_18_23_25 > ZINC03970094-509 $$$$ ZINC03971816 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.4068 2.7276 -0.2346 C 0 0 0 0 0 0 0.0430 1.6007 0.7179 C 0 0 0 0 0 0 1.5269 1.2230 0.4687 C 0 0 0 0 0 0 1.6813 0.4455 -0.8238 C 0 0 0 0 0 0 2.8546 0.5589 -1.5932 C 0 0 0 0 0 0 2.9877 -0.1577 -2.8060 C 0 0 0 0 0 0 1.9369 -1.0032 -3.2268 C 0 0 0 0 0 0 0.7634 -1.1145 -2.4386 C 0 0 0 0 0 0 0.6166 -0.3871 -1.2341 C 0 0 0 0 0 0 -0.6111 -0.4229 -0.3708 C 0 0 0 0 0 0 -0.8404 0.4529 0.5389 N 0 0 0 0 0 0 -1.6086 -1.5655 -0.5132 C 0 0 0 0 0 0 -1.2834 -3.0134 0.5387 S 0 0 0 0 0 0 0.3837 -3.5039 0.1843 C 0 0 0 0 0 0 1.3575 -3.0799 1.1141 C 0 0 0 0 0 0 2.7084 -3.4405 0.9672 C 0 0 0 0 0 0 3.0962 -4.2495 -0.1131 C 0 0 0 0 0 0 2.1318 -4.6809 -1.0428 C 0 0 0 0 0 0 0.7702 -4.3111 -0.9292 C 0 0 0 0 0 0 -0.1658 -4.7895 -2.0155 C 0 0 0 0 0 0 0.1182 -5.8555 -2.6082 O 0 0 0 0 0 0 2.1090 -1.6655 -4.4242 O 0 0 0 0 0 0 1.3926 -2.8794 -4.6122 C 0 0 0 0 0 0 4.1012 -0.0807 -3.6182 O 0 0 0 0 0 0 5.2234 0.6537 -3.1577 C 0 0 0 0 0 0 -0.1287 2.0718 2.1705 C 0 0 0 0 0 0 -1.4506 2.9940 -0.0652 H 0 0 0 0 0 0 0.1907 3.6282 -0.0936 H 0 0 0 0 0 0 -0.3130 2.4359 -1.2813 H 0 0 0 0 0 0 2.1553 2.1140 0.4561 H 0 0 0 0 0 0 1.8955 0.5874 1.2752 H 0 0 0 0 0 0 3.6375 1.2092 -1.2387 H 0 0 0 0 0 0 -0.0326 -1.7608 -2.7703 H 0 0 0 0 0 0 -2.5959 -1.1958 -0.2383 H 0 0 0 0 0 0 -1.7177 -1.8652 -1.5501 H 0 0 0 0 0 0 1.0547 -2.4687 1.9508 H 0 0 0 0 0 0 3.4401 -3.1042 1.6854 H 0 0 0 0 0 0 4.1285 -4.5403 -0.2373 H 0 0 0 0 0 0 2.4328 -5.2972 -1.8784 H 0 0 0 0 0 0 1.5925 -3.5777 -3.8010 H 0 0 0 0 0 0 0.3173 -2.7210 -4.6994 H 0 0 0 0 0 0 1.7248 -3.3540 -5.5347 H 0 0 0 0 0 0 4.9893 1.7139 -3.0543 H 0 0 0 0 0 0 5.5898 0.2668 -2.2059 H 0 0 0 0 0 0 6.0317 0.5638 -3.8831 H 0 0 0 0 0 0 0.1429 1.2849 2.8753 H 0 0 0 0 0 0 0.4953 2.9394 2.3850 H 0 0 0 0 0 0 -1.1634 2.3480 2.3770 H 0 0 0 0 0 0 -1.1200 -4.0730 -2.3889 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M CHG 1 49 -1 M END > ZINC03971816 > 36.0971 > 8.42611e-05 > 1 > ZINC03971816-510 $$$$ ZINC03972061 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.4398 0.9803 -1.6151 C 0 0 0 0 0 0 0.2453 1.9854 -0.4919 C 0 0 0 0 0 0 -1.0486 2.4802 -0.2269 C 0 0 0 0 0 0 -1.2778 3.4274 0.8026 C 0 0 0 0 0 0 -0.1771 3.8710 1.5758 C 0 0 0 0 0 0 1.1126 3.3631 1.3112 C 0 0 0 0 0 0 1.3428 2.4325 0.2786 C 0 0 0 0 0 0 2.6978 1.9058 0.0257 C 0 0 0 0 0 0 3.8763 2.5563 -0.1029 C 0 0 0 0 0 0 4.1051 3.9999 -0.1458 C 0 0 0 0 0 0 3.2320 4.8670 -0.0964 O 0 0 0 0 0 0 5.4125 4.3090 -0.2641 N 0 0 0 0 0 0 6.3252 3.2637 -0.3709 C 0 0 0 0 0 0 7.5954 3.4861 -0.4957 N 0 0 0 0 0 0 8.4001 2.3534 -0.6007 C 0 0 0 0 0 0 8.9352 1.7494 0.5575 C 0 0 0 0 0 0 9.7191 0.5835 0.4501 C 0 0 0 0 0 0 9.9890 0.0116 -0.8124 C 0 0 0 0 0 0 9.4761 0.6372 -1.9695 C 0 0 0 0 0 0 8.6917 1.8032 -1.8676 C 0 0 0 0 0 0 10.8093 -1.2458 -0.9229 C 0 0 0 0 0 0 11.0218 -1.7256 -2.0592 O 0 0 0 0 0 0 5.4028 1.7134 -0.3071 S 0 0 0 0 0 0 5.9032 5.6964 -0.3128 C 0 0 0 0 0 0 -0.3505 4.9015 2.6906 C 0 0 0 0 0 0 0.0149 4.3137 4.0628 C 0 0 0 0 0 0 0.4447 6.1836 2.3950 C 0 0 0 0 0 0 -2.5266 3.9400 1.0921 O 0 0 0 0 0 0 -3.6288 3.5383 0.2930 C 0 0 0 0 0 0 0.7456 0.0146 -1.2119 H 0 0 0 0 0 0 -0.4772 0.8321 -2.1853 H 0 0 0 0 0 0 1.2087 1.3257 -2.3070 H 0 0 0 0 0 0 -1.8609 2.1174 -0.8358 H 0 0 0 0 0 0 1.9450 3.7025 1.9085 H 0 0 0 0 0 0 2.7505 0.8272 0.0208 H 0 0 0 0 0 0 8.7408 2.1658 1.5342 H 0 0 0 0 0 0 10.1210 0.1094 1.3343 H 0 0 0 0 0 0 9.6921 0.2043 -2.9360 H 0 0 0 0 0 0 8.3090 2.2614 -2.7668 H 0 0 0 0 0 0 6.3871 5.8939 -1.2703 H 0 0 0 0 0 0 5.1143 6.4394 -0.1893 H 0 0 0 0 0 0 6.6338 5.8716 0.4781 H 0 0 0 0 0 0 -1.3988 5.1929 2.7456 H 0 0 0 0 0 0 1.0638 4.0211 4.1122 H 0 0 0 0 0 0 -0.1644 5.0358 4.8593 H 0 0 0 0 0 0 -0.5867 3.4300 4.2773 H 0 0 0 0 0 0 0.1432 6.6125 1.4388 H 0 0 0 0 0 0 0.2769 6.9384 3.1631 H 0 0 0 0 0 0 1.5174 5.9951 2.3439 H 0 0 0 0 0 0 -4.5270 4.0500 0.6381 H 0 0 0 0 0 0 -3.4802 3.8046 -0.7544 H 0 0 0 0 0 0 -3.8096 2.4657 0.3740 H 0 0 0 0 0 0 11.2434 -1.7732 0.1259 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03972061 > 13.9393 > 8.6334e-05 > 1 > ZINC03972061-511 $$$$ ZINC03972388 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 10.1259 1.0553 6.7822 C 0 0 0 0 0 0 9.1353 -0.0979 6.7635 C 0 0 0 0 0 0 8.0564 -0.1947 7.5785 C 0 0 0 0 0 0 7.1256 -1.4018 7.5616 C 0 0 0 0 0 0 7.6763 -2.6011 6.7565 C 0 0 2 0 0 0 8.4650 -3.0636 7.3491 H 0 0 0 0 0 0 8.3111 -2.1410 5.4162 C 0 0 2 0 0 0 8.7525 -3.0125 4.9299 H 0 0 0 0 0 0 9.4682 -1.1596 5.7186 C 0 0 0 0 0 0 7.2871 -1.5689 4.4098 C 0 0 0 0 0 0 7.1565 -0.3521 4.2373 O 0 0 0 0 0 0 6.5742 -2.4542 3.7126 N 0 0 0 0 0 0 5.4621 -2.0067 2.9876 N 0 0 0 0 0 0 5.0727 -2.5993 1.8562 C 0 0 0 0 0 0 5.5874 -3.6202 1.3996 O 0 0 0 0 0 0 3.8975 -1.9603 1.1700 C 0 0 0 0 0 0 2.9784 -2.7624 0.4618 C 0 0 0 0 0 0 1.8803 -2.1824 -0.2035 C 0 0 0 0 0 0 1.6887 -0.7785 -0.1840 C 0 0 0 0 0 0 2.6153 0.0196 0.5156 C 0 0 0 0 0 0 3.7131 -0.5588 1.1825 C 0 0 0 0 0 0 0.6468 -0.1196 -0.8029 O 0 0 0 0 0 0 -0.2475 -0.8513 -1.6319 C 0 0 0 0 0 0 0.3604 -1.2131 -2.9913 C 0 0 0 0 0 0 -0.8365 -1.3679 -3.9381 C 0 0 0 0 0 0 -2.0004 -0.6016 -3.2891 C 0 0 0 0 0 0 -1.4317 0.0334 -2.0155 C 0 0 0 0 0 0 6.6122 -3.7052 6.5875 C 0 0 0 0 0 0 6.6916 -4.4296 5.5688 O 0 0 0 0 0 0 7.6477 0.8598 8.5941 C 0 0 0 0 0 0 11.1420 0.6706 6.6960 H 0 0 0 0 0 0 9.9398 1.7155 5.9351 H 0 0 0 0 0 0 10.0895 1.6422 7.6971 H 0 0 0 0 0 0 6.9368 -1.7229 8.5868 H 0 0 0 0 0 0 6.1615 -1.0896 7.1574 H 0 0 0 0 0 0 10.3357 -1.7180 6.0699 H 0 0 0 0 0 0 9.7767 -0.6648 4.7965 H 0 0 0 0 0 0 6.5000 -3.4259 4.0412 H 0 0 0 0 0 0 5.0863 -1.1621 3.3901 H 0 0 0 0 0 0 3.1185 -3.8344 0.4358 H 0 0 0 0 0 0 1.2026 -2.8427 -0.7200 H 0 0 0 0 0 0 2.4836 1.0913 0.5357 H 0 0 0 0 0 0 4.4154 0.0832 1.6951 H 0 0 0 0 0 0 -0.6377 -1.7358 -1.1259 H 0 0 0 0 0 0 0.9901 -0.3905 -3.3336 H 0 0 0 0 0 0 0.9850 -2.1057 -2.9574 H 0 0 0 0 0 0 -1.0998 -2.4210 -4.0464 H 0 0 0 0 0 0 -0.6021 -0.9871 -4.9329 H 0 0 0 0 0 0 -2.8009 -1.2969 -3.0325 H 0 0 0 0 0 0 -2.4226 0.1498 -3.9572 H 0 0 0 0 0 0 -2.1682 0.1144 -1.2155 H 0 0 0 0 0 0 -1.0762 1.0406 -2.2380 H 0 0 0 0 0 0 8.0933 1.8347 8.4110 H 0 0 0 0 0 0 6.5669 0.9985 8.5599 H 0 0 0 0 0 0 7.9136 0.5329 9.5991 H 0 0 0 0 0 0 5.7229 -3.7965 7.4581 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03972388 > 5_R_28_7_4_6 > 7_S_10_5_9_8 > -24.9697 > 7.80708e-05 > 1 > 5_R_28_7_4_6 > 7_S_10_5_9_8 > 5_R_28_7_4_6 > 7_S_10_5_9_8 > ZINC03972388-512 $$$$ ZINC03973450 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -0.9150 1.5576 -1.2764 C 0 0 0 0 0 0 -0.1855 0.9615 -0.0713 C 0 0 0 0 0 0 -0.6266 1.6408 1.0943 O 0 0 0 0 0 0 -0.1179 1.2612 2.3204 C 0 0 0 0 0 0 0.8540 0.2416 2.4756 C 0 0 0 0 0 0 1.3441 -0.1163 3.7486 C 0 0 0 0 0 0 0.8723 0.5531 4.9022 C 0 0 0 0 0 0 -0.0922 1.5706 4.7456 C 0 0 0 0 0 0 -0.5933 1.9277 3.4757 C 0 0 0 0 0 0 -1.6468 3.0310 3.3799 C 0 0 0 0 0 0 -2.9266 2.6541 4.1440 C 0 0 0 0 0 0 -1.0880 4.3840 3.8478 C 0 0 0 0 0 0 1.3703 0.1724 6.2394 C 0 0 0 0 0 0 0.6719 0.0707 7.3930 C 0 0 0 0 0 0 -0.7416 0.2823 7.4073 C 0 0 0 0 0 0 -1.8830 0.4872 7.4183 N 0 0 0 0 0 0 1.3271 -0.3207 8.6585 C 0 0 0 0 0 0 2.4422 -1.1926 8.6727 C 0 0 0 0 0 0 3.0707 -1.5359 9.8856 C 0 0 0 0 0 0 2.6029 -1.0154 11.1099 C 0 0 0 0 0 0 1.4900 -0.1484 11.1000 C 0 0 0 0 0 0 0.8585 0.1962 9.8881 C 0 0 0 0 0 0 3.2815 -1.3788 12.4035 C 0 0 0 0 0 0 2.8400 -0.8941 13.4692 O 0 0 0 0 0 0 2.3716 -1.2321 3.8552 C 0 0 0 0 0 0 -1.9940 1.4408 -1.1735 H 0 0 0 0 0 0 -0.7008 2.6221 -1.3725 H 0 0 0 0 0 0 -0.6094 1.0672 -2.2004 H 0 0 0 0 0 0 -0.4076 -0.1043 0.0012 H 0 0 0 0 0 0 0.8914 1.0823 -0.1983 H 0 0 0 0 0 0 1.2390 -0.2898 1.6202 H 0 0 0 0 0 0 -0.4535 2.1055 5.6105 H 0 0 0 0 0 0 -1.9362 3.1574 2.3372 H 0 0 0 0 0 0 -3.6959 3.4168 4.0247 H 0 0 0 0 0 0 -3.3355 1.7133 3.7739 H 0 0 0 0 0 0 -2.7450 2.5342 5.2126 H 0 0 0 0 0 0 -0.2068 4.6600 3.2679 H 0 0 0 0 0 0 -1.8256 5.1769 3.7243 H 0 0 0 0 0 0 -0.8002 4.3622 4.8990 H 0 0 0 0 0 0 2.4330 -0.0090 6.2811 H 0 0 0 0 0 0 2.8265 -1.6222 7.7608 H 0 0 0 0 0 0 3.9208 -2.2036 9.8941 H 0 0 0 0 0 0 1.1314 0.2502 12.0388 H 0 0 0 0 0 0 0.0144 0.8692 9.9212 H 0 0 0 0 0 0 3.3316 -0.8343 4.1851 H 0 0 0 0 0 0 2.0452 -1.9878 4.5705 H 0 0 0 0 0 0 2.5259 -1.7293 2.8976 H 0 0 0 0 0 0 4.2655 -2.1513 12.3665 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 3 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M CHG 1 48 -1 M END > ZINC03973450 > 14.8839 > 5.66771e-05 > 1 > ZINC03973450-513 $$$$ ZINC03974773 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -2.6568 -7.1956 -4.4893 C 0 0 0 0 0 0 -2.1247 -5.8203 -4.0301 C 0 0 0 0 0 0 -0.6335 -5.8680 -3.6471 C 0 0 0 0 0 0 -2.4181 -4.7150 -4.9816 N 0 0 0 0 0 0 -3.0611 -3.5175 -4.4937 C 0 0 0 0 0 0 -2.9428 -3.1214 -3.1382 C 0 0 0 0 0 0 -3.6067 -1.9796 -2.6582 C 0 0 0 0 0 0 -4.4102 -1.2047 -3.5144 C 0 0 0 0 0 0 -4.5048 -1.5680 -4.8715 C 0 0 0 0 0 0 -3.8245 -2.7017 -5.3746 C 0 0 0 0 0 0 -3.8952 -3.0882 -6.8526 C 0 0 0 0 0 0 -2.5261 -3.6898 -7.2402 C 0 0 0 0 0 0 -2.0649 -4.8032 -6.2945 C 0 0 0 0 0 0 -1.3695 -5.7033 -6.7700 O 0 0 0 0 0 0 -5.0439 -4.0987 -7.0597 C 0 0 0 0 0 0 -4.1470 -1.8733 -7.7747 C 0 0 0 0 0 0 -5.1415 0.0010 -2.9930 C 0 0 1 0 0 0 -6.6227 0.1499 -3.2795 C 0 0 0 0 0 0 -6.1594 -0.1346 -1.8731 C 0 0 1 0 0 0 -6.2340 0.6980 -1.1759 H 0 0 0 0 0 0 -6.4683 -1.4372 -1.2272 C 0 0 0 0 0 0 -6.7129 -1.6105 0.0834 C 0 0 0 0 0 0 -6.9957 -2.8939 0.7107 C 0 0 0 0 0 0 -7.2470 -2.9006 2.0380 C 0 0 0 0 0 0 -7.5729 -4.1089 2.9536 C 0 0 0 0 0 0 -8.7869 -4.3490 3.1257 O 0 0 0 0 0 0 -6.9974 -4.1709 -0.1219 C 0 0 0 0 0 0 -4.2456 1.2227 -3.0448 C 0 0 0 0 0 0 -2.0908 -7.6104 -5.3230 H 0 0 0 0 0 0 -2.5989 -7.9203 -3.6768 H 0 0 0 0 0 0 -3.7027 -7.1309 -4.7911 H 0 0 0 0 0 0 -2.6855 -5.6472 -3.1134 H 0 0 0 0 0 0 -0.2928 -4.9043 -3.2676 H 0 0 0 0 0 0 -0.4546 -6.6092 -2.8680 H 0 0 0 0 0 0 -0.0063 -6.1300 -4.4997 H 0 0 0 0 0 0 -2.3400 -3.6752 -2.4348 H 0 0 0 0 0 0 -3.5162 -1.7080 -1.6156 H 0 0 0 0 0 0 -5.1151 -0.9552 -5.5153 H 0 0 0 0 0 0 -2.5490 -4.0745 -8.2601 H 0 0 0 0 0 0 -1.7561 -2.9182 -7.2151 H 0 0 0 0 0 0 -6.0052 -3.6580 -6.7924 H 0 0 0 0 0 0 -5.1080 -4.4244 -8.0982 H 0 0 0 0 0 0 -4.9241 -4.9904 -6.4433 H 0 0 0 0 0 0 -3.4131 -1.0845 -7.6043 H 0 0 0 0 0 0 -4.0815 -2.1581 -8.8253 H 0 0 0 0 0 0 -5.1388 -1.4443 -7.6327 H 0 0 0 0 0 0 -7.1255 -0.6565 -3.8102 H 0 0 0 0 0 0 -7.0155 1.1465 -3.4689 H 0 0 0 0 0 0 -6.4828 -2.2935 -1.8852 H 0 0 0 0 0 0 -6.6929 -0.7355 0.7166 H 0 0 0 0 0 0 -7.2287 -1.9624 2.5671 H 0 0 0 0 0 0 -7.7953 -4.1345 -0.8630 H 0 0 0 0 0 0 -6.0444 -4.2871 -0.6377 H 0 0 0 0 0 0 -7.1495 -5.0655 0.4817 H 0 0 0 0 0 0 -3.3609 1.0661 -2.4270 H 0 0 0 0 0 0 -3.9257 1.4139 -4.0692 H 0 0 0 0 0 0 -4.7708 2.1036 -2.6754 H 0 0 0 0 0 0 -6.5892 -4.6837 3.4668 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03974773 > 17_S_8_19_18_28 > 19_S_17_21_18_20 > 29.9832 > 9.51251e-05 > 1 > 17_S_8_19_18_28 > 19_S_17_21_18_20 > 17_S_8_19_18_28 > 19_S_17_21_18_20 > ZINC03974773-514 $$$$ ZINC03976896 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -5.8886 -1.7068 1.5742 C 0 0 0 0 0 0 -4.6432 -0.7896 1.6073 C 0 0 0 0 0 0 -4.1216 -0.7375 3.0596 C 0 0 0 0 0 0 -5.0696 0.6199 1.1437 C 0 0 0 0 0 0 -3.5360 -1.3408 0.6695 C 0 0 0 0 0 0 -3.7640 -2.3582 0.0090 O 0 0 0 0 0 0 -2.2503 -0.5992 0.6028 C 0 0 0 0 0 0 -1.1304 -0.9967 -0.0538 C 0 0 0 0 0 0 0.1073 -0.1986 -0.0328 C 0 0 0 0 0 0 0.0891 1.1425 0.1777 C 0 0 0 0 0 0 1.2700 2.0429 0.1918 C 0 0 0 0 0 0 2.4319 1.6310 0.2158 O 0 0 0 0 0 0 1.0148 3.5739 0.2043 C 0 0 0 0 0 0 2.3538 4.3471 0.1533 C 0 0 0 0 0 0 0.1790 3.9761 -1.0300 C 0 0 0 0 0 0 0.2766 3.9720 1.5005 C 0 0 0 0 0 0 1.2863 -0.8815 -0.3190 N 0 0 0 0 0 0 1.3158 -2.1181 -0.8614 C 0 0 0 0 0 0 2.5359 -2.7216 -1.2195 C 0 0 0 0 0 0 2.5501 -4.0073 -1.8039 C 0 0 0 0 0 0 1.3273 -4.6808 -2.0250 C 0 0 0 0 0 0 0.1021 -4.0835 -1.6673 C 0 0 0 0 0 0 0.0944 -2.8021 -1.0847 C 0 0 0 0 0 0 -1.0670 -2.2178 -0.7180 N 0 0 0 0 0 0 3.8529 -4.6505 -2.1880 C 0 0 0 0 0 0 4.9152 -4.0235 -1.9802 O 0 0 0 0 0 0 -5.6448 -2.7220 1.8920 H 0 0 0 0 0 0 -6.6761 -1.3403 2.2327 H 0 0 0 0 0 0 -6.3091 -1.7744 0.5696 H 0 0 0 0 0 0 -3.3013 -0.0299 3.1814 H 0 0 0 0 0 0 -4.9083 -0.4367 3.7519 H 0 0 0 0 0 0 -3.7595 -1.7146 3.3843 H 0 0 0 0 0 0 -5.3809 0.6141 0.0977 H 0 0 0 0 0 0 -5.9108 0.9900 1.7304 H 0 0 0 0 0 0 -4.2667 1.3504 1.2423 H 0 0 0 0 0 0 -2.2332 0.3205 1.1599 H 0 0 0 0 0 0 -0.8533 1.6386 0.3250 H 0 0 0 0 0 0 2.9242 4.0972 -0.7430 H 0 0 0 0 0 0 2.1969 5.4256 0.1492 H 0 0 0 0 0 0 2.9843 4.1126 1.0125 H 0 0 0 0 0 0 -0.8220 3.5447 -1.0123 H 0 0 0 0 0 0 0.0603 5.0580 -1.0920 H 0 0 0 0 0 0 0.6585 3.6486 -1.9543 H 0 0 0 0 0 0 0.8226 3.6366 2.3838 H 0 0 0 0 0 0 0.1702 5.0544 1.5765 H 0 0 0 0 0 0 -0.7261 3.5484 1.5545 H 0 0 0 0 0 0 2.1639 -0.3763 -0.2625 H 0 0 0 0 0 0 3.4751 -2.2131 -1.0573 H 0 0 0 0 0 0 1.3460 -5.6644 -2.4727 H 0 0 0 0 0 0 -0.8195 -4.6161 -1.8415 H 0 0 0 0 0 0 -1.9156 -2.7684 -0.7722 H 0 0 0 0 0 0 3.8283 -5.7907 -2.7028 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC03976896 > 29.6454 > 0.000113081 > 1 > ZINC03976896-515 $$$$ ZINC03976898 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 6.1888 6.5346 -3.8318 C 0 0 0 0 0 0 5.1549 7.0484 -2.8024 C 0 0 0 0 0 0 4.3097 8.1516 -3.4749 C 0 0 0 0 0 0 5.9224 7.6292 -1.5945 C 0 0 0 0 0 0 4.2335 5.8913 -2.3319 C 0 0 0 0 0 0 4.3843 4.7674 -2.8209 O 0 0 0 0 0 0 3.2056 6.2029 -1.3084 C 0 0 0 0 0 0 2.3769 5.3183 -0.7005 C 0 0 0 0 0 0 1.3692 5.7322 0.2954 C 0 0 0 0 0 0 1.4806 6.7275 1.2121 C 0 0 0 0 0 0 2.6458 7.6013 1.4847 C 0 0 0 0 0 0 3.8093 7.1967 1.4618 O 0 0 0 0 0 0 2.3702 9.0815 1.8555 C 0 0 0 0 0 0 3.6961 9.8734 1.9421 C 0 0 0 0 0 0 1.4871 9.7331 0.7699 C 0 0 0 0 0 0 1.6667 9.1570 3.2269 C 0 0 0 0 0 0 0.2093 4.9626 0.3351 N 0 0 0 0 0 0 0.1385 3.7211 -0.1928 C 0 0 0 0 0 0 -1.0178 2.9388 -0.0226 C 0 0 0 0 0 0 -1.0798 1.6335 -0.5549 C 0 0 0 0 0 0 0.0325 1.1200 -1.2600 C 0 0 0 0 0 0 1.1943 1.8994 -1.4368 C 0 0 0 0 0 0 1.2493 3.2019 -0.9045 C 0 0 0 0 0 0 2.3387 3.9804 -1.0828 N 0 0 0 0 0 0 -2.3184 0.8039 -0.3680 C 0 0 0 0 0 0 -3.2764 1.2980 0.2679 O 0 0 0 0 0 0 5.7007 6.1190 -4.7149 H 0 0 0 0 0 0 6.8502 7.3322 -4.1699 H 0 0 0 0 0 0 6.8159 5.7485 -3.4080 H 0 0 0 0 0 0 3.6293 8.6368 -2.7749 H 0 0 0 0 0 0 4.9433 8.9321 -3.8965 H 0 0 0 0 0 0 3.7069 7.7460 -4.2891 H 0 0 0 0 0 0 6.4720 6.8500 -1.0638 H 0 0 0 0 0 0 6.6451 8.3825 -1.9079 H 0 0 0 0 0 0 5.2596 8.1039 -0.8703 H 0 0 0 0 0 0 3.1338 7.2427 -1.0476 H 0 0 0 0 0 0 0.6425 6.8880 1.8705 H 0 0 0 0 0 0 4.2461 9.8351 1.0005 H 0 0 0 0 0 0 3.5221 10.9236 2.1764 H 0 0 0 0 0 0 4.3515 9.4718 2.7167 H 0 0 0 0 0 0 0.5004 9.2714 0.7124 H 0 0 0 0 0 0 1.3327 10.7938 0.9687 H 0 0 0 0 0 0 1.9442 9.6489 -0.2174 H 0 0 0 0 0 0 2.2349 8.6271 3.9933 H 0 0 0 0 0 0 1.5586 10.1899 3.5586 H 0 0 0 0 0 0 0.6662 8.7250 3.2024 H 0 0 0 0 0 0 -0.5545 5.2125 0.9408 H 0 0 0 0 0 0 -1.8724 3.3189 0.5173 H 0 0 0 0 0 0 -0.0221 0.1192 -1.6647 H 0 0 0 0 0 0 2.0308 1.4919 -1.9827 H 0 0 0 0 0 0 3.0303 3.6771 -1.7585 H 0 0 0 0 0 0 -2.3476 -0.3482 -0.8538 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC03976898 > 30.8176 > 9.74102e-05 > 1 > ZINC03976898-516 $$$$ ZINC03977384 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.8557 2.7929 1.8207 C 0 0 0 0 0 0 0.9105 2.5481 0.6558 C 0 0 0 0 0 0 -0.1835 3.4164 0.4610 C 0 0 0 0 0 0 -1.0991 3.2192 -0.6033 C 0 0 0 0 0 0 -0.8942 2.1285 -1.4835 C 0 0 0 0 0 0 0.2089 1.2704 -1.2878 C 0 0 0 0 0 0 1.1106 1.4584 -0.2217 C 0 0 0 0 0 0 2.2648 0.5577 -0.0421 C 0 0 0 0 0 0 2.3216 -0.7930 -0.0203 C 0 0 0 0 0 0 1.2080 -1.7395 -0.0556 C 0 0 0 0 0 0 0.0147 -1.4421 -0.1268 O 0 0 0 0 0 0 1.6220 -3.0218 0.0037 N 0 0 0 0 0 0 2.9886 -3.2665 0.1122 C 0 0 0 0 0 0 3.4505 -4.4769 0.1708 N 0 0 0 0 0 0 4.8308 -4.6332 0.3151 C 0 0 0 0 0 0 5.5565 -5.2960 -0.6963 C 0 0 0 0 0 0 6.9498 -5.4639 -0.5779 C 0 0 0 0 0 0 7.6253 -4.9700 0.5555 C 0 0 0 0 0 0 6.9124 -4.3191 1.5854 C 0 0 0 0 0 0 5.5141 -4.1758 1.4666 C 0 0 0 0 0 0 7.6305 -3.7734 2.7891 C 0 0 0 0 0 0 6.9670 -3.1579 3.6541 O 0 0 0 0 0 0 3.8343 -1.6708 0.1241 S 0 0 0 0 0 0 0.6895 -4.1615 -0.0149 C 0 0 0 0 0 0 -1.8517 1.8482 -2.6407 C 0 0 0 0 0 0 -1.1445 1.9718 -3.9996 C 0 0 0 0 0 0 -2.5350 0.4803 -2.4814 C 0 0 0 0 0 0 -2.1846 4.0427 -0.8270 O 0 0 0 0 0 0 -2.4379 5.0966 0.0895 C 0 0 0 0 0 0 2.8449 3.0706 1.4563 H 0 0 0 0 0 0 1.4980 3.5931 2.4683 H 0 0 0 0 0 0 1.9527 1.8927 2.4289 H 0 0 0 0 0 0 -0.3045 4.2355 1.1514 H 0 0 0 0 0 0 0.3608 0.4431 -1.9640 H 0 0 0 0 0 0 3.2135 1.0711 0.0116 H 0 0 0 0 0 0 5.0462 -5.6738 -1.5694 H 0 0 0 0 0 0 7.5054 -5.9661 -1.3548 H 0 0 0 0 0 0 8.6960 -5.0837 0.6520 H 0 0 0 0 0 0 4.9811 -3.6884 2.2709 H 0 0 0 0 0 0 -0.3558 -3.8652 -0.1090 H 0 0 0 0 0 0 0.9128 -4.8240 -0.8520 H 0 0 0 0 0 0 0.7789 -4.7381 0.9069 H 0 0 0 0 0 0 -2.6459 2.5939 -2.6336 H 0 0 0 0 0 0 -0.7011 2.9612 -4.1156 H 0 0 0 0 0 0 -0.3478 1.2361 -4.1100 H 0 0 0 0 0 0 -1.8455 1.8259 -4.8214 H 0 0 0 0 0 0 -3.0685 0.4243 -1.5318 H 0 0 0 0 0 0 -3.2582 0.3045 -3.2775 H 0 0 0 0 0 0 -1.8156 -0.3389 -2.4993 H 0 0 0 0 0 0 -3.3432 5.6235 -0.2115 H 0 0 0 0 0 0 -2.5984 4.7172 1.0996 H 0 0 0 0 0 0 -1.6229 5.8214 0.0980 H 0 0 0 0 0 0 8.8677 -3.9397 2.8774 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03977384 > 9.17829 > 8.10235e-05 > 1 > ZINC03977384-517 $$$$ ZINC03982849 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.6590 2.0021 -0.0555 C 0 0 0 0 0 0 -1.2239 2.4722 0.1224 C 0 0 0 0 0 0 -0.9894 3.8190 0.4629 C 0 0 0 0 0 0 0.3226 4.2910 0.6359 C 0 0 0 0 0 0 1.4181 3.4220 0.4705 C 0 0 0 0 0 0 1.2144 2.0630 0.1284 C 0 0 0 0 0 0 -0.1209 1.5943 -0.0448 C 0 0 0 0 0 0 -0.3091 0.2357 -0.3863 C 0 0 0 0 0 0 0.8102 -0.6020 -0.5429 C 0 0 0 0 0 0 2.0844 -0.0356 -0.3484 C 0 0 0 0 0 0 2.2789 1.2499 -0.0246 N 0 0 0 0 0 0 3.5571 -0.9909 -0.5184 S 0 0 0 0 0 0 4.9304 0.1585 -0.1767 C 0 0 0 0 0 0 6.3290 -0.4493 -0.2647 C 0 0 0 0 0 0 6.4818 -1.6395 -0.5499 O 0 0 0 0 0 0 7.3218 0.4146 -0.0095 N 0 0 0 0 0 0 8.7379 0.2897 0.0216 C 0 0 0 0 0 0 9.4023 -0.9310 -0.2488 C 0 0 0 0 0 0 10.8149 -1.0247 -0.2102 C 0 0 0 0 0 0 11.5752 0.1216 0.1041 C 0 0 0 0 0 0 10.9110 1.3416 0.3743 C 0 0 0 0 0 0 9.5037 1.4506 0.3397 C 0 0 0 0 0 0 8.8802 2.8026 0.6441 C 0 0 0 0 0 0 7.6306 2.9290 0.6206 O 0 0 0 0 0 0 12.9487 -0.0211 0.1290 O 0 0 0 0 0 0 13.7325 1.1200 0.4431 C 0 0 0 0 0 0 11.5119 -2.1903 -0.4656 O 0 0 0 0 0 0 10.7736 -3.3597 -0.7846 C 0 0 0 0 0 0 0.6397 -2.0654 -0.9092 C 0 0 0 0 0 0 2.8299 3.9581 0.6636 C 0 0 0 0 0 0 -2.8919 1.2066 0.6530 H 0 0 0 0 0 0 -3.3684 2.8128 0.1124 H 0 0 0 0 0 0 -2.8168 1.6286 -1.0678 H 0 0 0 0 0 0 -1.8147 4.5049 0.5951 H 0 0 0 0 0 0 0.4879 5.3262 0.8970 H 0 0 0 0 0 0 -1.2970 -0.1710 -0.5291 H 0 0 0 0 0 0 4.8711 0.9917 -0.8776 H 0 0 0 0 0 0 4.7970 0.5748 0.8223 H 0 0 0 0 0 0 7.0556 1.3845 0.2167 H 0 0 0 0 0 0 8.8203 -1.8026 -0.4879 H 0 0 0 0 0 0 11.4654 2.2346 0.6175 H 0 0 0 0 0 0 14.7874 0.8482 0.4224 H 0 0 0 0 0 0 13.5834 1.9187 -0.2850 H 0 0 0 0 0 0 13.5080 1.4950 1.4427 H 0 0 0 0 0 0 11.4645 -4.1845 -0.9567 H 0 0 0 0 0 0 10.1122 -3.6490 0.0332 H 0 0 0 0 0 0 10.1875 -3.2253 -1.6948 H 0 0 0 0 0 0 1.1480 -2.2805 -1.8500 H 0 0 0 0 0 0 1.0733 -2.7009 -0.1360 H 0 0 0 0 0 0 -0.4105 -2.3341 -1.0209 H 0 0 0 0 0 0 3.4127 3.8304 -0.2497 H 0 0 0 0 0 0 2.8362 5.0162 0.9234 H 0 0 0 0 0 0 3.3381 3.4113 1.4591 H 0 0 0 0 0 0 9.6308 3.7661 0.9131 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03982849 > -24.8351 > 8.28041e-05 > 1 > ZINC03982849-518 $$$$ ZINC03983129 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.4627 3.0915 -13.4994 C 0 0 0 0 0 0 0.9882 3.0946 -13.0689 C 0 0 0 0 0 0 0.2266 1.9292 -13.7204 C 0 0 0 0 0 0 0.8575 3.0678 -11.5368 C 0 0 0 0 0 0 -0.5078 3.2474 -11.1872 O 0 0 0 0 0 0 -0.8453 3.2115 -9.8512 C 0 0 0 0 0 0 -2.2127 3.3260 -9.5340 C 0 0 0 0 0 0 -2.6485 3.2952 -8.1946 C 0 0 0 0 0 0 -1.7221 3.1453 -7.1396 C 0 0 0 0 0 0 -0.3458 3.0453 -7.4548 C 0 0 0 0 0 0 0.0881 3.0726 -8.7946 C 0 0 0 0 0 0 -2.2052 3.1289 -5.7122 C 0 0 0 0 0 0 -3.3094 3.5992 -5.4276 O 0 0 0 0 0 0 -1.3808 2.5237 -4.8468 N 0 0 0 0 0 0 -1.4513 2.3608 -3.5019 C 0 0 0 0 0 0 -0.4269 1.8460 -2.7232 C 0 0 0 0 0 0 -0.7781 1.7841 -1.3283 C 0 0 0 0 0 0 -2.0438 2.2337 -1.0746 C 0 0 0 0 0 0 -2.8473 2.7587 -2.5194 S 0 0 0 0 0 0 -2.6796 2.3084 0.2718 C 0 0 0 0 0 0 -1.9751 1.4275 1.1529 O 0 0 0 0 0 0 -0.5468 1.5525 1.1979 C 0 0 0 0 0 0 0.0739 1.2801 -0.1992 C 0 0 0 0 0 0 -0.0998 0.4730 2.1955 C 0 0 0 0 0 0 -0.1450 2.9408 1.7354 C 0 0 0 0 0 0 0.9013 1.4098 -3.3011 C 0 0 0 0 0 0 1.1040 1.5358 -4.5347 O 0 0 0 0 0 0 2.9699 2.1844 -13.1688 H 0 0 0 0 0 0 2.5574 3.1509 -14.5839 H 0 0 0 0 0 0 2.9970 3.9429 -13.0764 H 0 0 0 0 0 0 0.5430 4.0262 -13.4213 H 0 0 0 0 0 0 0.2944 1.9695 -14.8075 H 0 0 0 0 0 0 0.6206 0.9663 -13.3943 H 0 0 0 0 0 0 -0.8315 1.9572 -13.4572 H 0 0 0 0 0 0 1.4530 3.8727 -11.1025 H 0 0 0 0 0 0 1.2329 2.1203 -11.1458 H 0 0 0 0 0 0 -2.9354 3.4369 -10.3281 H 0 0 0 0 0 0 -3.7023 3.3853 -7.9723 H 0 0 0 0 0 0 0.3975 2.9402 -6.6743 H 0 0 0 0 0 0 1.1478 2.9834 -8.9765 H 0 0 0 0 0 0 -0.4906 2.1723 -5.2091 H 0 0 0 0 0 0 -2.6645 3.3311 0.6482 H 0 0 0 0 0 0 -3.7234 1.9990 0.2195 H 0 0 0 0 0 0 0.2108 0.2076 -0.3418 H 0 0 0 0 0 0 1.0768 1.7056 -0.2487 H 0 0 0 0 0 0 0.9856 0.4558 2.2986 H 0 0 0 0 0 0 -0.5295 0.6438 3.1824 H 0 0 0 0 0 0 -0.4162 -0.5176 1.8673 H 0 0 0 0 0 0 -0.3954 3.7339 1.0307 H 0 0 0 0 0 0 -0.6428 3.1594 2.6798 H 0 0 0 0 0 0 0.9307 2.9970 1.9038 H 0 0 0 0 0 0 1.7861 0.9325 -2.5576 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC03983129 > 16.6031 > 5.49532e-05 > 1 > ZINC03983129-519 $$$$ ZINC03983154 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.0805 6.4660 3.3604 C 0 0 0 0 0 0 4.7018 5.4784 2.3691 C 0 0 0 0 0 0 3.7130 5.0691 1.4438 O 0 0 0 0 0 0 4.0460 4.2116 0.4566 C 0 0 0 0 0 0 5.1579 3.6796 0.3947 O 0 0 0 0 0 0 2.9504 3.9881 -0.4935 C 0 0 0 0 0 0 1.5951 3.6518 -0.1103 C 0 0 0 0 0 0 0.7852 3.4756 -1.2176 C 0 0 0 0 0 0 1.6745 3.6532 -2.7012 S 0 0 0 0 0 0 3.1358 4.0614 -1.8637 C 0 0 0 0 0 0 4.2289 4.3667 -2.6076 N 0 0 0 0 0 0 4.9547 5.4923 -2.5509 C 0 0 0 0 0 0 4.7992 6.3473 -1.6720 O 0 0 0 0 0 0 6.0904 5.6350 -3.5928 C 0 0 2 0 0 0 6.5655 4.6548 -3.6599 H 0 0 0 0 0 0 7.1720 6.6337 -3.0966 C 0 0 0 0 0 0 8.2111 6.9656 -4.1507 C 0 0 0 0 0 0 8.0437 6.7102 -5.4574 C 0 0 0 0 0 0 6.8021 6.0499 -6.0262 C 0 0 0 0 0 0 5.6160 6.0107 -5.0318 C 0 0 1 0 0 0 5.1644 7.0023 -4.9856 H 0 0 0 0 0 0 4.5534 5.0620 -5.6141 C 0 0 0 0 0 0 4.5505 3.8749 -5.2122 O 0 0 0 0 0 0 -0.6616 3.1076 -1.3211 C 0 0 0 0 0 0 -0.9547 1.6089 -1.1008 C 0 0 0 0 0 0 -0.0529 0.8859 -0.0785 C 0 0 0 0 0 0 -0.2489 1.2973 1.3914 C 0 0 0 0 0 0 -0.1381 2.8008 1.7178 C 0 0 0 0 0 0 1.1887 3.5023 1.3511 C 0 0 0 0 0 0 4.8201 6.8042 4.0856 H 0 0 0 0 0 0 3.6942 7.3433 2.8407 H 0 0 0 0 0 0 3.2562 6.0069 3.9059 H 0 0 0 0 0 0 5.0992 4.6104 2.8970 H 0 0 0 0 0 0 5.5300 5.9490 1.8365 H 0 0 0 0 0 0 4.3092 3.9236 -3.5378 H 0 0 0 0 0 0 6.7166 7.5755 -2.7874 H 0 0 0 0 0 0 7.6721 6.2218 -2.2197 H 0 0 0 0 0 0 9.1126 7.4505 -3.8080 H 0 0 0 0 0 0 8.8217 6.9621 -6.1624 H 0 0 0 0 0 0 7.0692 5.0386 -6.3378 H 0 0 0 0 0 0 6.4937 6.5807 -6.9278 H 0 0 0 0 0 0 -1.0237 3.3761 -2.3146 H 0 0 0 0 0 0 -1.2565 3.7375 -0.6660 H 0 0 0 0 0 0 -0.7959 1.1095 -2.0577 H 0 0 0 0 0 0 -2.0088 1.4635 -0.8646 H 0 0 0 0 0 0 -0.2484 -0.1842 -0.1541 H 0 0 0 0 0 0 0.9959 0.9890 -0.3593 H 0 0 0 0 0 0 -1.2273 0.9474 1.7223 H 0 0 0 0 0 0 0.4773 0.7531 1.9963 H 0 0 0 0 0 0 -0.2456 2.8879 2.7994 H 0 0 0 0 0 0 -0.9946 3.3508 1.3418 H 0 0 0 0 0 0 1.9770 2.9744 1.8882 H 0 0 0 0 0 0 1.1573 4.4976 1.7955 H 0 0 0 0 0 0 3.7808 5.5339 -6.4721 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03983154 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > 4.99226 > 7.88911e-05 > 1 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > ZINC03983154-520 $$$$ ZINC03983163 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.1762 1.2989 -0.3771 C 0 0 0 0 0 0 -0.5687 1.7777 0.8747 C 0 0 0 0 0 0 0.0712 1.2748 2.1439 C 0 0 0 0 0 0 1.0667 1.9707 2.7863 C 0 0 0 0 0 0 1.5985 1.1464 4.2196 S 0 0 0 0 0 0 0.4832 -0.1771 3.9618 C 0 0 0 0 0 0 -0.2761 0.0523 2.8262 C 0 0 0 0 0 0 -1.3261 -0.8667 2.3658 C 0 0 0 0 0 0 -1.5273 -1.1627 1.1842 O 0 0 0 0 0 0 -2.1325 -1.2770 3.3735 O 0 0 0 0 0 0 -3.1005 -2.2991 3.1761 C 0 0 0 0 0 0 -3.4159 -2.9107 4.5481 C 0 0 0 0 0 0 -4.3742 -1.7258 2.5296 C 0 0 0 0 0 0 0.4495 -1.2833 4.7540 N 0 0 0 0 0 0 0.9041 -1.4739 6.0019 C 0 0 0 0 0 0 1.3864 -0.5985 6.7254 O 0 0 0 0 0 0 0.6888 -2.8992 6.5208 C 0 0 2 0 0 0 -0.3941 -3.0437 6.5379 H 0 0 0 0 0 0 1.2252 -3.2653 7.9332 C 0 0 1 0 0 0 0.7087 -2.8013 8.7732 H 0 0 0 0 0 0 1.0816 -4.7927 7.8418 C 0 0 0 0 0 0 2.0453 -4.9127 6.6522 C 0 0 1 0 0 0 2.2600 -5.9302 6.3230 H 0 0 0 0 0 0 1.3686 -3.9764 5.6100 C 0 0 1 0 0 0 2.1289 -3.5464 4.9557 H 0 0 0 0 0 0 0.3220 -4.6194 4.6937 C 0 0 0 0 0 0 -0.2670 -3.8215 3.9280 O 0 0 0 0 0 0 3.2254 -4.1447 7.2137 C 0 0 0 0 0 0 2.7376 -3.1534 7.9632 C 0 0 0 0 0 0 1.6880 3.2721 2.3984 C 0 0 0 0 0 0 0.1880 0.2096 -0.4320 H 0 0 0 0 0 0 1.2111 1.6404 -0.3760 H 0 0 0 0 0 0 -0.3013 1.6715 -1.2828 H 0 0 0 0 0 0 -0.6024 2.8671 0.8745 H 0 0 0 0 0 0 -1.6120 1.4674 0.8164 H 0 0 0 0 0 0 -2.6780 -3.0785 2.5387 H 0 0 0 0 0 0 -3.8260 -2.1691 5.2327 H 0 0 0 0 0 0 -4.1306 -3.7280 4.4584 H 0 0 0 0 0 0 -2.5169 -3.3210 5.0076 H 0 0 0 0 0 0 -4.8015 -0.9298 3.1392 H 0 0 0 0 0 0 -4.1690 -1.3177 1.5402 H 0 0 0 0 0 0 -5.1293 -2.5024 2.4102 H 0 0 0 0 0 0 0.0491 -2.1412 4.3444 H 0 0 0 0 0 0 1.4378 -5.3137 8.7320 H 0 0 0 0 0 0 0.0697 -5.1374 7.6165 H 0 0 0 0 0 0 4.2578 -4.3458 6.9711 H 0 0 0 0 0 0 3.2828 -2.3686 8.4656 H 0 0 0 0 0 0 0.9646 4.0835 2.4751 H 0 0 0 0 0 0 2.5308 3.5131 3.0466 H 0 0 0 0 0 0 2.0565 3.2369 1.3735 H 0 0 0 0 0 0 0.1096 -5.8467 4.7736 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03983163 > 17_R_15_24_19_18 > 19_S_17_29_21_20 > 22_R_24_28_21_23 > 24_R_26_17_22_25 > 38.0916 > 6.53054e-05 > 1 > 17_R_15_24_19_18 > 19_S_17_29_21_20 > 22_R_24_28_21_23 > 24_R_26_17_22_25 > 17_R_15_24_19_18 > 19_S_17_29_21_20 > 22_R_24_28_21_23 > 24_R_26_17_22_25 > ZINC03983163-521 $$$$ ZINC03983261 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 11.9873 10.1303 -1.4098 C 0 0 0 0 0 0 10.8763 9.9234 -0.3963 C 0 0 0 0 0 0 9.5917 9.6939 -0.7456 C 0 0 0 0 0 0 8.3682 9.4393 0.0849 C 0 0 1 0 0 0 8.4975 9.4515 1.1654 H 0 0 0 0 0 0 7.4361 10.5513 -0.4563 C 0 0 0 0 0 0 7.8464 10.6763 -1.9433 C 0 0 0 0 0 0 8.9326 9.5947 -2.0922 C 0 0 2 0 0 0 9.5684 9.7300 -2.9662 H 0 0 0 0 0 0 8.2357 8.2087 -2.0080 C 0 0 2 0 0 0 7.2974 8.2178 -2.5631 H 0 0 0 0 0 0 8.0084 8.0402 -0.4766 C 0 0 2 0 0 0 8.7502 7.3477 -0.0695 H 0 0 0 0 0 0 6.6548 7.4184 -0.1223 C 0 0 0 0 0 0 5.7955 8.0306 0.5207 O 0 0 0 0 0 0 6.4648 6.1622 -0.5304 N 0 0 0 0 0 0 5.2089 5.5670 -0.3484 N 0 0 0 0 0 0 5.0528 4.2410 -0.3179 C 0 0 0 0 0 0 5.9739 3.4446 -0.4827 O 0 0 0 0 0 0 3.6338 3.7369 -0.0420 C 0 0 0 0 0 0 3.3725 2.3276 -0.6120 C 0 0 0 0 0 0 1.9047 1.8658 -0.5052 C 0 0 0 0 0 0 1.4492 1.6796 0.9587 C 0 0 0 0 0 0 -0.0058 1.1897 1.0464 C 0 0 0 0 0 0 -0.2079 -0.1075 0.2494 C 0 0 0 0 0 0 0.2329 0.0720 -1.2107 C 0 0 0 0 0 0 1.6886 0.5586 -1.2948 C 0 0 0 0 0 0 9.0518 7.0330 -2.5629 C 0 0 0 0 0 0 10.0398 7.2742 -3.2873 O 0 0 0 0 0 0 11.3501 9.9857 1.0449 C 0 0 0 0 0 0 12.4210 11.1238 -1.3035 H 0 0 0 0 0 0 12.7721 9.3901 -1.2539 H 0 0 0 0 0 0 11.6446 10.0174 -2.4369 H 0 0 0 0 0 0 7.6229 11.4900 0.0658 H 0 0 0 0 0 0 6.3780 10.3212 -0.3407 H 0 0 0 0 0 0 8.2616 11.6642 -2.1452 H 0 0 0 0 0 0 7.0091 10.5213 -2.6244 H 0 0 0 0 0 0 7.1220 5.6439 -1.1291 H 0 0 0 0 0 0 4.5172 6.2716 -0.1375 H 0 0 0 0 0 0 2.9211 4.4421 -0.4704 H 0 0 0 0 0 0 3.4863 3.7467 1.0372 H 0 0 0 0 0 0 4.0252 1.6065 -0.1168 H 0 0 0 0 0 0 3.6714 2.3216 -1.6619 H 0 0 0 0 0 0 1.2783 2.6336 -0.9624 H 0 0 0 0 0 0 1.5381 2.6167 1.5080 H 0 0 0 0 0 0 2.1055 0.9667 1.4601 H 0 0 0 0 0 0 -0.6740 1.9625 0.6641 H 0 0 0 0 0 0 -0.2816 1.0322 2.0897 H 0 0 0 0 0 0 0.3666 -0.9131 0.7090 H 0 0 0 0 0 0 -1.2543 -0.4116 0.2892 H 0 0 0 0 0 0 0.1247 -0.8690 -1.7509 H 0 0 0 0 0 0 -0.4215 0.7899 -1.7070 H 0 0 0 0 0 0 2.3544 -0.2165 -0.9123 H 0 0 0 0 0 0 1.9617 0.7055 -2.3408 H 0 0 0 0 0 0 12.0824 9.1988 1.2262 H 0 0 0 0 0 0 11.8238 10.9470 1.2419 H 0 0 0 0 0 0 10.5429 9.8584 1.7627 H 0 0 0 0 0 0 8.6303 5.8939 -2.2576 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03983261 > 4_S_3_12_6_5 > 8_R_3_10_7_9 > 10_R_28_12_8_11 > 12_R_14_10_4_13 > 5.90915 > 9.991e-05 > 1 > 4_S_3_12_6_5 > 8_R_3_10_7_9 > 10_R_28_12_8_11 > 12_R_14_10_4_13 > 4_S_3_12_6_5 > 8_R_3_10_7_9 > 10_R_28_12_8_11 > 12_R_14_10_4_13 > ZINC03983261-522 $$$$ ZINC03983401 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.0511 -0.4971 -1.3181 C 0 0 0 0 0 0 -1.1363 -0.9366 -0.1550 C 0 0 0 0 0 0 -0.7582 -2.4191 -0.3609 C 0 0 0 0 0 0 -1.9450 -0.8561 1.1581 C 0 0 0 0 0 0 0.1555 -0.0559 -0.0500 C 0 0 2 0 0 0 0.6771 -0.3700 0.8561 H 0 0 0 0 0 0 -0.1176 1.4621 0.1372 C 0 0 0 0 0 0 1.1613 2.2736 0.4268 C 0 0 0 0 0 0 2.2959 1.9018 -0.4854 C 0 0 0 0 0 0 3.4940 2.6607 -0.7032 C 0 0 0 0 0 0 4.3554 2.0341 -1.5741 C 0 0 0 0 0 0 3.7159 0.5262 -2.1588 S 0 0 0 0 0 0 2.2719 0.7362 -1.2083 C 0 0 0 0 0 0 1.1710 -0.2718 -1.2054 C 0 0 0 0 0 0 3.8297 3.9581 -0.0408 C 0 0 0 0 0 0 3.4534 4.2411 1.0992 O 0 0 0 0 0 0 4.5267 4.7931 -0.8122 N 0 0 0 0 0 0 5.2781 5.8362 -0.2507 N 0 0 0 0 0 0 5.5516 6.8428 -1.0852 C 0 0 0 0 0 0 4.6830 7.4130 -1.7491 O 0 0 0 0 0 0 7.0401 7.2281 -1.2212 C 0 0 2 0 0 0 7.4834 7.1150 -0.2303 H 0 0 0 0 0 0 7.2279 8.7064 -1.6459 C 0 0 0 0 0 0 8.6741 9.0335 -1.9795 C 0 0 0 0 0 0 9.6123 8.0974 -2.2054 C 0 0 0 0 0 0 9.3349 6.6042 -2.1531 C 0 0 0 0 0 0 7.8218 6.2856 -2.1879 C 0 0 1 0 0 0 7.4528 6.4529 -3.2009 H 0 0 0 0 0 0 7.5801 4.8054 -1.8503 C 0 0 0 0 0 0 7.9054 4.4378 -0.7016 O 0 0 0 0 0 0 -1.5471 -0.5530 -2.2823 H 0 0 0 0 0 0 -2.9348 -1.1325 -1.3845 H 0 0 0 0 0 0 -2.4065 0.5255 -1.1926 H 0 0 0 0 0 0 -0.0679 -2.7643 0.4099 H 0 0 0 0 0 0 -1.6361 -3.0650 -0.3249 H 0 0 0 0 0 0 -0.2858 -2.5906 -1.3283 H 0 0 0 0 0 0 -2.3674 0.1340 1.3251 H 0 0 0 0 0 0 -2.7846 -1.5519 1.1518 H 0 0 0 0 0 0 -1.3274 -1.1015 2.0229 H 0 0 0 0 0 0 -0.5640 1.8551 -0.7763 H 0 0 0 0 0 0 -0.8309 1.6538 0.9360 H 0 0 0 0 0 0 0.9392 3.3384 0.3482 H 0 0 0 0 0 0 1.4684 2.1080 1.4600 H 0 0 0 0 0 0 5.3396 2.3688 -1.8952 H 0 0 0 0 0 0 1.6089 -1.2677 -1.1426 H 0 0 0 0 0 0 0.6678 -0.2174 -2.1693 H 0 0 0 0 0 0 4.9524 4.4967 -1.6898 H 0 0 0 0 0 0 6.0932 5.4001 0.1747 H 0 0 0 0 0 0 6.6233 8.9372 -2.5241 H 0 0 0 0 0 0 6.8871 9.3633 -0.8455 H 0 0 0 0 0 0 8.9310 10.0799 -2.0472 H 0 0 0 0 0 0 10.6275 8.3923 -2.4256 H 0 0 0 0 0 0 9.7940 6.2018 -1.2486 H 0 0 0 0 0 0 9.8247 6.1170 -2.9963 H 0 0 0 0 0 0 6.8342 4.1559 -2.6139 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03983401 > 5_R_2_14_7_6 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > -35.938 > 0.000123521 > 1 > 5_R_2_14_7_6 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > 5_R_2_14_7_6 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > ZINC03983401-523 $$$$ ZINC03983520 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 2.1814 -9.1675 -0.7972 C 0 0 0 0 0 0 2.3036 -8.1583 0.3615 C 0 0 0 0 0 0 3.7464 -7.6084 0.3557 C 0 0 0 0 0 0 2.0845 -8.8873 1.7017 C 0 0 0 0 0 0 1.2422 -7.0561 0.1972 C 0 0 0 0 0 0 -0.1284 -7.4018 0.1801 C 0 0 0 0 0 0 -1.1254 -6.4180 0.0342 C 0 0 0 0 0 0 -0.7854 -5.0542 -0.1025 C 0 0 0 0 0 0 0.5822 -4.7071 -0.0812 C 0 0 0 0 0 0 1.5818 -5.6884 0.0645 C 0 0 0 0 0 0 -1.8060 -4.0144 -0.2483 C 0 0 0 0 0 0 -1.6797 -2.6608 -0.0549 C 0 0 0 0 0 0 -2.8942 -1.9548 -0.2869 C 0 0 0 0 0 0 -3.9401 -2.7460 -0.7130 C 0 0 0 0 0 0 -3.4368 -4.4225 -0.7485 S 0 0 0 0 0 0 -5.2992 -2.4272 -1.1619 C 0 0 0 0 0 0 -5.6000 -1.3710 -1.7220 O 0 0 0 0 0 0 -6.1787 -3.4184 -0.9176 O 0 0 0 0 0 0 -7.5391 -3.2214 -1.2518 C 0 0 0 0 0 0 -2.9089 -0.5515 -0.1122 N 0 0 0 0 0 0 -3.7415 0.1578 0.6613 C 0 0 0 0 0 0 -4.7551 -0.3222 1.1723 O 0 0 0 0 0 0 -3.3828 1.5658 0.7846 C 0 0 0 0 0 0 -2.1286 2.0753 0.8397 C 0 0 0 0 0 0 -0.7632 1.3535 0.8225 C 0 0 0 0 0 0 -0.5452 0.6563 -0.1924 O 0 0 0 0 0 0 2.3111 -8.6731 -1.7608 H 0 0 0 0 0 0 2.9361 -9.9511 -0.7256 H 0 0 0 0 0 0 1.2091 -9.6594 -0.8130 H 0 0 0 0 0 0 3.9120 -6.9055 1.1733 H 0 0 0 0 0 0 4.4772 -8.4091 0.4724 H 0 0 0 0 0 0 3.9790 -7.0988 -0.5802 H 0 0 0 0 0 0 1.1093 -9.3712 1.7519 H 0 0 0 0 0 0 2.8353 -9.6611 1.8634 H 0 0 0 0 0 0 2.1446 -8.1909 2.5391 H 0 0 0 0 0 0 -0.4322 -8.4320 0.2836 H 0 0 0 0 0 0 -2.1598 -6.7249 0.0374 H 0 0 0 0 0 0 0.8782 -3.6726 -0.1814 H 0 0 0 0 0 0 2.6067 -5.3532 0.0723 H 0 0 0 0 0 0 -0.7804 -2.1458 0.2569 H 0 0 0 0 0 0 -7.9483 -2.3652 -0.7137 H 0 0 0 0 0 0 -7.6545 -3.0477 -2.3224 H 0 0 0 0 0 0 -8.1195 -4.1035 -0.9828 H 0 0 0 0 0 0 -2.0251 -0.0584 -0.3116 H 0 0 0 0 0 0 -4.2032 2.2624 0.8400 H 0 0 0 0 0 0 -2.0487 3.1462 0.9243 H 0 0 0 0 0 0 -0.0478 1.5068 1.8299 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 M CHG 1 47 -1 M END > ZINC03983520 > -38.68 > 7.64424e-05 > 1 > ZINC03983520-524 $$$$ ZINC03983521 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -12.3699 -3.9419 1.5648 C 0 0 0 0 0 0 -11.7238 -3.1709 0.3969 C 0 0 0 0 0 0 -11.9955 -1.6672 0.6192 C 0 0 0 0 0 0 -12.4025 -3.5798 -0.9251 C 0 0 0 0 0 0 -10.2228 -3.5046 0.3284 C 0 0 0 0 0 0 -9.8127 -4.8429 0.1308 C 0 0 0 0 0 0 -8.4480 -5.1831 0.0618 C 0 0 0 0 0 0 -7.4468 -4.1959 0.1908 C 0 0 0 0 0 0 -7.8542 -2.8589 0.3834 C 0 0 0 0 0 0 -9.2182 -2.5154 0.4533 C 0 0 0 0 0 0 -6.0231 -4.5280 0.1139 C 0 0 0 0 0 0 -4.9678 -3.7007 -0.1815 C 0 0 0 0 0 0 -3.7045 -4.3752 -0.1458 C 0 0 0 0 0 0 -3.8003 -5.7137 0.1672 C 0 0 0 0 0 0 -5.4723 -6.1576 0.4391 S 0 0 0 0 0 0 -2.7620 -6.7446 0.2946 C 0 0 0 0 0 0 -1.5700 -6.5094 0.0896 O 0 0 0 0 0 0 -3.2344 -7.9534 0.6509 O 0 0 0 0 0 0 -2.3249 -9.0272 0.8087 C 0 0 0 0 0 0 -2.4454 -3.7628 -0.4094 N 0 0 0 0 0 0 -2.1472 -2.4776 -0.6553 C 0 0 0 0 0 0 -2.9779 -1.5685 -0.6895 O 0 0 0 0 0 0 -0.7226 -2.3306 -0.8639 C 0 0 0 0 0 0 -0.1683 -1.1330 -1.1192 C 0 0 0 0 0 0 1.3391 -0.9281 -1.3464 C 0 0 0 0 0 0 2.0893 -1.7766 -0.8158 O 0 0 0 0 0 0 -11.8938 -3.6870 2.5124 H 0 0 0 0 0 0 -13.4312 -3.7100 1.6577 H 0 0 0 0 0 0 -12.2880 -5.0215 1.4402 H 0 0 0 0 0 0 -11.5886 -1.0606 -0.1909 H 0 0 0 0 0 0 -13.0650 -1.4597 0.6646 H 0 0 0 0 0 0 -11.5632 -1.3142 1.5564 H 0 0 0 0 0 0 -12.3209 -4.6497 -1.1157 H 0 0 0 0 0 0 -13.4650 -3.3353 -0.9211 H 0 0 0 0 0 0 -11.9499 -3.0636 -1.7728 H 0 0 0 0 0 0 -10.5460 -5.6277 0.0259 H 0 0 0 0 0 0 -8.1795 -6.2157 -0.1007 H 0 0 0 0 0 0 -7.1144 -2.0784 0.4862 H 0 0 0 0 0 0 -9.4611 -1.4755 0.6038 H 0 0 0 0 0 0 -5.0735 -2.6536 -0.4205 H 0 0 0 0 0 0 -2.8620 -9.9302 1.0979 H 0 0 0 0 0 0 -1.7957 -9.2279 -0.1238 H 0 0 0 0 0 0 -1.5907 -8.8031 1.5838 H 0 0 0 0 0 0 -1.6433 -4.3774 -0.3922 H 0 0 0 0 0 0 -0.0609 -3.1844 -0.8169 H 0 0 0 0 0 0 -0.7850 -0.2492 -1.1757 H 0 0 0 0 0 0 1.6518 0.0340 -2.0771 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 M CHG 1 47 -1 M END > ZINC03983521 > -32.0629 > 7.40897e-05 > 1 > ZINC03983521-525 $$$$ ZINC03983522 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 3.5463 8.2132 1.1213 C 0 0 0 0 0 0 4.3716 7.3705 0.1290 C 0 0 0 0 0 0 5.8487 7.4327 0.5747 C 0 0 0 0 0 0 4.2788 7.9970 -1.2763 C 0 0 0 0 0 0 3.8178 5.9350 0.0889 C 0 0 0 0 0 0 2.4763 5.7140 -0.2983 C 0 0 0 0 0 0 1.9380 4.4138 -0.3479 C 0 0 0 0 0 0 2.7231 3.2902 -0.0092 C 0 0 0 0 0 0 4.0637 3.5082 0.3730 C 0 0 0 0 0 0 4.6050 4.8074 0.4241 C 0 0 0 0 0 0 2.1845 1.9301 -0.0623 C 0 0 0 0 0 0 2.8681 0.7439 -0.1677 C 0 0 0 0 0 0 2.0036 -0.3981 -0.1731 C 0 0 0 0 0 0 0.6660 -0.0808 -0.0827 C 0 0 0 0 0 0 0.4580 1.6544 0.0275 S 0 0 0 0 0 0 -0.5237 -0.9417 -0.0632 C 0 0 0 0 0 0 -0.4492 -2.1708 -0.0990 O 0 0 0 0 0 0 -1.6857 -0.2652 -0.0045 O 0 0 0 0 0 0 -2.9021 -0.9902 0.0085 C 0 0 0 0 0 0 2.4421 -1.7493 -0.2771 N 0 0 0 0 0 0 3.6880 -2.2498 -0.2844 C 0 0 0 0 0 0 4.7130 -1.5794 -0.1632 O 0 0 0 0 0 0 3.7771 -3.7608 -0.4273 C 0 0 0 0 0 0 3.8088 -4.1776 -1.9099 C 0 0 0 0 0 0 3.7201 -5.6896 -2.0875 C 0 0 0 0 0 0 3.6066 -6.4021 -1.0661 O 0 0 0 0 0 0 3.5769 7.7802 2.1219 H 0 0 0 0 0 0 3.9272 9.2324 1.1927 H 0 0 0 0 0 0 2.4986 8.2830 0.8295 H 0 0 0 0 0 0 6.4976 6.8785 -0.1046 H 0 0 0 0 0 0 6.2140 8.4598 0.5951 H 0 0 0 0 0 0 5.9837 7.0272 1.5782 H 0 0 0 0 0 0 3.2504 8.0604 -1.6314 H 0 0 0 0 0 0 4.6855 9.0085 -1.2906 H 0 0 0 0 0 0 4.8379 7.4080 -2.0045 H 0 0 0 0 0 0 1.8426 6.5452 -0.5671 H 0 0 0 0 0 0 0.9123 4.2897 -0.6597 H 0 0 0 0 0 0 4.6923 2.6708 0.6383 H 0 0 0 0 0 0 5.6359 4.9044 0.7255 H 0 0 0 0 0 0 3.9421 0.6730 -0.2462 H 0 0 0 0 0 0 -3.7453 -0.3015 0.0559 H 0 0 0 0 0 0 -3.0037 -1.5935 -0.8947 H 0 0 0 0 0 0 -2.9509 -1.6510 0.8751 H 0 0 0 0 0 0 1.7128 -2.4459 -0.3636 H 0 0 0 0 0 0 4.6762 -4.1199 0.0746 H 0 0 0 0 0 0 2.9342 -4.2264 0.0858 H 0 0 0 0 0 0 2.9787 -3.7330 -2.4580 H 0 0 0 0 0 0 4.7279 -3.8317 -2.3821 H 0 0 0 0 0 0 3.7446 -6.1056 -3.2639 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 M CHG 1 49 -1 M END > ZINC03983522 > -32.6034 > 6.49462e-05 > 1 > ZINC03983522-526 $$$$ ZINC03983623 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 3.6129 5.5022 2.7237 C 0 0 0 0 0 0 3.2040 5.4466 1.2443 C 0 0 0 0 0 0 4.1446 6.2806 0.3619 C 0 0 0 0 0 0 3.1019 4.0110 0.7486 C 0 0 0 0 0 0 4.2332 3.1740 0.7240 C 0 0 0 0 0 0 4.1252 1.8495 0.2623 C 0 0 0 0 0 0 2.8910 1.3184 -0.1921 C 0 0 0 0 0 0 1.7575 2.1672 -0.1465 C 0 0 0 0 0 0 1.8663 3.4971 0.3120 C 0 0 0 0 0 0 0.4030 1.6699 -0.5744 C 0 0 0 0 0 0 0.2804 0.1622 -0.4067 C 0 0 0 0 0 0 1.3801 -0.5984 -1.1899 C 0 0 1 0 0 0 1.2665 -0.2113 -2.2034 H 0 0 0 0 0 0 2.8268 -0.1468 -0.7022 C 0 0 2 0 0 0 3.2801 -1.0400 0.4833 C 0 0 0 0 0 0 3.1277 -2.5432 0.2477 C 0 0 0 0 0 0 1.6710 -2.8982 -0.0544 C 0 0 0 0 0 0 1.1070 -2.1661 -1.2950 C 0 0 2 0 0 0 1.7342 -2.7598 -2.5904 C 0 0 0 0 0 0 -0.4223 -2.4815 -1.3744 C 0 0 0 0 0 0 -0.7259 -3.9005 -1.5126 N 0 0 0 0 0 0 -1.9545 -4.3975 -1.6720 C 0 0 0 0 0 0 -2.9541 -3.6796 -1.7100 O 0 0 0 0 0 0 -1.9109 -5.8380 -1.7867 C 0 0 0 0 0 0 -3.0235 -6.5644 -1.9846 C 0 0 0 0 0 0 -3.0197 -8.0978 -2.1137 C 0 0 0 0 0 0 -1.9332 -8.6120 -2.4610 O 0 0 0 0 0 0 3.8391 -0.2343 -1.8740 C 0 0 0 0 0 0 4.6044 5.0785 2.8844 H 0 0 0 0 0 0 3.6275 6.5288 3.0899 H 0 0 0 0 0 0 2.9100 4.9418 3.3411 H 0 0 0 0 0 0 2.2119 5.8942 1.1684 H 0 0 0 0 0 0 3.8150 6.2658 -0.6776 H 0 0 0 0 0 0 4.1682 7.3212 0.6855 H 0 0 0 0 0 0 5.1662 5.9013 0.3901 H 0 0 0 0 0 0 5.1908 3.5427 1.0596 H 0 0 0 0 0 0 5.0168 1.2423 0.2645 H 0 0 0 0 0 0 0.9877 4.1252 0.3326 H 0 0 0 0 0 0 0.2430 1.9513 -1.6159 H 0 0 0 0 0 0 -0.3737 2.1654 0.0097 H 0 0 0 0 0 0 0.3192 -0.1063 0.6497 H 0 0 0 0 0 0 -0.7219 -0.0702 -0.7589 H 0 0 0 0 0 0 4.3178 -0.8389 0.7475 H 0 0 0 0 0 0 2.6957 -0.7750 1.3660 H 0 0 0 0 0 0 3.7899 -2.8764 -0.5499 H 0 0 0 0 0 0 3.4480 -3.0807 1.1407 H 0 0 0 0 0 0 1.5896 -3.9792 -0.1743 H 0 0 0 0 0 0 1.0646 -2.6524 0.8190 H 0 0 0 0 0 0 2.8105 -2.8708 -2.5476 H 0 0 0 0 0 0 1.3863 -3.7679 -2.8107 H 0 0 0 0 0 0 1.4915 -2.1546 -3.4641 H 0 0 0 0 0 0 -0.9374 -2.1701 -0.4647 H 0 0 0 0 0 0 -0.8803 -1.9431 -2.2068 H 0 0 0 0 0 0 0.0334 -4.5609 -1.4992 H 0 0 0 0 0 0 -0.9741 -6.3725 -1.7183 H 0 0 0 0 0 0 -3.9837 -6.0778 -2.0602 H 0 0 0 0 0 0 3.5302 0.4049 -2.7015 H 0 0 0 0 0 0 4.8398 0.0827 -1.5869 H 0 0 0 0 0 0 3.9734 -1.2321 -2.2668 H 0 0 0 0 0 0 -4.0863 -8.6710 -1.8123 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 60 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC03983623 > 12_S_18_14_11_13 > 14_S_7_12_15_28 > 18_R_20_12_17_19 > -23.7053 > 8.56492e-05 > 1 > 12_S_18_14_11_13 > 14_S_7_12_15_28 > 18_R_20_12_17_19 > 12_S_18_14_11_13 > 14_S_7_12_15_28 > 18_R_20_12_17_19 > ZINC03983623-527 $$$$ ZINC03983639 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 7.6257 12.6491 0.4493 C 0 0 0 0 0 0 8.9148 12.0160 1.0053 C 0 0 0 0 0 0 9.2547 12.6215 2.3799 C 0 0 0 0 0 0 10.0704 12.3292 0.0348 C 0 0 0 0 0 0 8.7285 10.5161 1.1411 C 0 0 0 0 0 0 9.4482 9.4591 0.5187 C 0 0 0 0 0 0 8.8780 8.3025 0.9843 C 0 0 0 0 0 0 7.8618 8.7060 1.8492 N 0 0 0 0 0 0 7.7820 10.0498 1.9331 N 0 0 0 0 0 0 6.9501 7.9461 2.6094 C 0 0 0 0 0 0 5.6935 7.6083 2.0736 C 0 0 0 0 0 0 4.7856 6.8404 2.8286 C 0 0 0 0 0 0 5.1104 6.4148 4.1423 C 0 0 0 0 0 0 6.3680 6.7903 4.6771 C 0 0 0 0 0 0 7.2750 7.5593 3.9226 C 0 0 0 0 0 0 4.2244 5.6017 4.9279 N 0 0 0 0 0 0 4.7161 4.7923 6.0395 C 0 0 0 0 0 0 3.5594 3.8536 6.4199 C 0 0 2 0 0 0 3.7016 2.8834 5.9446 H 0 0 0 0 0 0 2.3119 4.5268 5.8370 C 0 0 0 0 0 0 2.8853 5.4799 4.8090 C 0 0 0 0 0 0 2.1584 6.0484 3.9914 O 0 0 0 0 0 0 3.4392 3.6230 7.9287 C 0 0 0 0 0 0 4.4922 3.6806 8.5984 O 0 0 0 0 0 0 9.2509 6.8673 0.6491 C 0 0 0 0 0 0 10.4212 6.8360 -0.3588 C 0 0 0 0 0 0 9.7165 6.0961 1.8992 C 0 0 0 0 0 0 8.0766 6.1140 -0.0052 C 0 0 0 0 0 0 6.7818 12.4756 1.1186 H 0 0 0 0 0 0 7.7279 13.7268 0.3238 H 0 0 0 0 0 0 7.3630 12.2213 -0.5185 H 0 0 0 0 0 0 10.1583 12.1739 2.7945 H 0 0 0 0 0 0 9.4109 13.6983 2.3184 H 0 0 0 0 0 0 8.4506 12.4473 3.0964 H 0 0 0 0 0 0 9.8750 11.9236 -0.9585 H 0 0 0 0 0 0 10.2178 13.4038 -0.0741 H 0 0 0 0 0 0 11.0107 11.9044 0.3878 H 0 0 0 0 0 0 10.2699 9.5440 -0.1736 H 0 0 0 0 0 0 5.4319 7.9308 1.0770 H 0 0 0 0 0 0 3.8440 6.5777 2.3714 H 0 0 0 0 0 0 6.6523 6.5021 5.6785 H 0 0 0 0 0 0 8.2253 7.8472 4.3466 H 0 0 0 0 0 0 4.9810 5.4527 6.8677 H 0 0 0 0 0 0 5.6026 4.2209 5.7653 H 0 0 0 0 0 0 1.6368 3.8038 5.3817 H 0 0 0 0 0 0 1.7552 5.1013 6.5790 H 0 0 0 0 0 0 11.3084 7.3248 0.0456 H 0 0 0 0 0 0 10.7049 5.8147 -0.6148 H 0 0 0 0 0 0 10.1588 7.3406 -1.2894 H 0 0 0 0 0 0 8.9114 5.9521 2.6163 H 0 0 0 0 0 0 10.0802 5.1009 1.6424 H 0 0 0 0 0 0 10.5243 6.6208 2.4105 H 0 0 0 0 0 0 7.6958 6.6519 -0.8739 H 0 0 0 0 0 0 8.3755 5.1195 -0.3373 H 0 0 0 0 0 0 7.2468 5.9702 0.6835 H 0 0 0 0 0 0 2.3036 3.3659 8.3801 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03983639 > 18_S_23_17_20_19 > -11.3704 > 8.2398e-05 > 1 > 18_S_23_17_20_19 > 18_S_23_17_20_19 > ZINC03983639-528 $$$$ ZINC03987121 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -11.2692 -5.5810 4.8942 C 0 0 0 0 0 0 -10.0226 -5.2052 4.1206 C 0 0 0 0 0 0 -10.0770 -5.0523 2.7201 C 0 0 0 0 0 0 -8.9164 -4.7037 2.0012 C 0 0 0 0 0 0 -7.6912 -4.5066 2.6752 C 0 0 0 0 0 0 -7.6419 -4.6628 4.0772 C 0 0 0 0 0 0 -8.8013 -5.0113 4.7978 C 0 0 0 0 0 0 -6.4837 -4.1444 1.9370 C 0 0 0 0 0 0 -5.2556 -3.9326 2.4122 N 0 0 0 0 0 0 -4.4857 -3.6120 1.3026 C 0 0 0 0 0 0 -5.2951 -3.6633 0.1970 C 0 0 0 0 0 0 -6.5638 -4.0000 0.5842 O 0 0 0 0 0 0 -5.0472 -3.4211 -1.2531 C 0 0 0 0 0 0 -3.0228 -3.2985 1.4019 C 0 0 0 0 0 0 -2.6672 -2.2300 0.5340 O 0 0 0 0 0 0 -1.2849 -1.9048 0.5330 C 0 0 1 0 0 0 -0.8791 -1.9700 1.5446 H 0 0 0 0 0 0 -0.5118 -2.8477 -0.4091 C 0 0 0 0 0 0 0.9597 -2.4242 -0.5302 C 0 0 0 0 0 0 1.0858 -0.9627 -0.9881 C 0 0 0 0 0 0 0.3132 -0.0040 -0.0563 C 0 0 2 0 0 0 0.7553 -0.0654 0.9395 H 0 0 0 0 0 0 -1.1592 -0.4491 0.0547 C 0 0 0 0 0 0 0.4162 1.4614 -0.5177 C 0 0 0 0 0 0 2.1029 2.1066 -0.3702 S 0 0 0 0 0 0 1.8347 3.7925 -1.0158 C 0 0 0 0 0 0 3.0254 4.7421 -1.1576 C 0 0 0 0 0 0 4.1463 4.2487 -1.4088 O 0 0 0 0 0 0 -11.3504 -6.6653 4.9723 H 0 0 0 0 0 0 -11.2424 -5.1642 5.9014 H 0 0 0 0 0 0 -12.1640 -5.2033 4.3985 H 0 0 0 0 0 0 -11.0071 -5.2003 2.1904 H 0 0 0 0 0 0 -8.9677 -4.5865 0.9283 H 0 0 0 0 0 0 -6.7071 -4.5124 4.5988 H 0 0 0 0 0 0 -8.7459 -5.1272 5.8706 H 0 0 0 0 0 0 -4.2171 -4.0309 -1.6093 H 0 0 0 0 0 0 -5.9272 -3.6598 -1.8500 H 0 0 0 0 0 0 -4.7913 -2.3755 -1.4267 H 0 0 0 0 0 0 -2.4473 -4.1916 1.1602 H 0 0 0 0 0 0 -2.7675 -3.0277 2.4275 H 0 0 0 0 0 0 -0.9759 -2.8372 -1.3961 H 0 0 0 0 0 0 -0.5602 -3.8768 -0.0554 H 0 0 0 0 0 0 1.4805 -3.0769 -1.2313 H 0 0 0 0 0 0 1.4576 -2.5460 0.4328 H 0 0 0 0 0 0 0.7157 -0.8629 -2.0093 H 0 0 0 0 0 0 2.1409 -0.6866 -1.0216 H 0 0 0 0 0 0 -1.6931 0.2047 0.7453 H 0 0 0 0 0 0 -1.6498 -0.3386 -0.9132 H 0 0 0 0 0 0 0.0843 1.5638 -1.5514 H 0 0 0 0 0 0 -0.2327 2.0944 0.0884 H 0 0 0 0 0 0 1.3884 3.7109 -2.0055 H 0 0 0 0 0 0 1.0969 4.2828 -0.3817 H 0 0 0 0 0 0 2.7780 5.9629 -1.0465 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC03987121 > 16_S_15_23_18_17 > 21_R_24_23_20_22 > 23.9866 > 9.28288e-05 > 1 > 16_S_15_23_18_17 > 21_R_24_23_20_22 > 16_S_15_23_18_17 > 21_R_24_23_20_22 > ZINC03987121-529 $$$$ ZINC03988148 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -2.0276 0.3302 0.1951 C 0 0 0 0 0 0 -0.6670 -0.3032 -0.1193 C 0 0 0 0 0 0 0.4877 0.7101 -0.0367 C 0 0 0 0 0 0 1.8663 0.1110 -0.4004 C 0 0 2 0 0 0 1.7205 -0.4834 -1.3034 H 0 0 0 0 0 0 2.4414 -0.8120 0.7100 C 0 0 0 0 0 0 3.4347 -1.8427 0.1676 C 0 0 0 0 0 0 3.0061 -2.9441 -0.2344 O 0 0 0 0 0 0 2.8355 1.1573 -0.7216 N 0 0 0 0 0 0 3.0031 2.3588 -0.0390 C 0 0 0 0 0 0 4.1213 3.0069 -0.4946 C 0 0 0 0 0 0 4.7146 2.1472 -1.4756 C 0 0 0 0 0 0 3.8440 1.0360 -1.6657 C 0 0 0 0 0 0 4.1139 0.0432 -2.6234 C 0 0 0 0 0 0 5.3295 0.0645 -3.3186 C 0 0 0 0 0 0 6.2782 1.0742 -3.0407 C 0 0 0 0 0 0 5.9308 2.1499 -2.1984 C 0 0 0 0 0 0 7.5828 0.9728 -3.4586 O 0 0 0 0 0 0 8.1706 -0.3126 -3.2363 C 0 0 0 0 0 0 8.1801 -0.7393 -1.7424 C 0 0 0 0 0 0 7.9884 -2.2368 -1.5647 C 0 0 0 0 0 0 8.9851 -3.1691 -1.9196 C 0 0 0 0 0 0 8.7220 -4.5481 -1.7797 C 0 0 0 0 0 0 7.4671 -4.9735 -1.2929 C 0 0 0 0 0 0 6.5033 -3.9971 -0.9482 C 0 0 0 0 0 0 5.2951 -4.3453 -0.4803 N 0 0 0 0 0 0 4.8081 -5.7109 -0.4509 C 0 0 0 0 0 0 5.9606 -6.6956 -0.1838 C 0 0 0 0 0 0 7.1405 -6.4555 -1.1468 C 0 0 0 0 0 0 -2.0457 0.7445 1.2035 H 0 0 0 0 0 0 -2.2598 1.1346 -0.5034 H 0 0 0 0 0 0 -2.8252 -0.4100 0.1261 H 0 0 0 0 0 0 -0.6965 -0.7411 -1.1178 H 0 0 0 0 0 0 -0.4937 -1.1306 0.5686 H 0 0 0 0 0 0 0.5230 1.1444 0.9628 H 0 0 0 0 0 0 0.2673 1.5302 -0.7219 H 0 0 0 0 0 0 2.9221 -0.2285 1.4949 H 0 0 0 0 0 0 1.6471 -1.3755 1.1957 H 0 0 0 0 0 0 2.3284 2.6402 0.7556 H 0 0 0 0 0 0 4.5271 3.9403 -0.1358 H 0 0 0 0 0 0 3.4370 -0.7882 -2.7436 H 0 0 0 0 0 0 5.5499 -0.7507 -3.9895 H 0 0 0 0 0 0 6.6492 2.9315 -2.0110 H 0 0 0 0 0 0 7.6682 -1.0599 -3.8498 H 0 0 0 0 0 0 9.1940 -0.2942 -3.6107 H 0 0 0 0 0 0 9.1114 -0.4253 -1.2712 H 0 0 0 0 0 0 7.3932 -0.2423 -1.1737 H 0 0 0 0 0 0 9.9376 -2.8290 -2.3019 H 0 0 0 0 0 0 9.4753 -5.2718 -2.0518 H 0 0 0 0 0 0 4.5815 -3.6078 -0.3283 H 0 0 0 0 0 0 4.0376 -5.7902 0.3171 H 0 0 0 0 0 0 4.3270 -5.9236 -1.4059 H 0 0 0 0 0 0 6.3036 -6.5524 0.8424 H 0 0 0 0 0 0 5.6113 -7.7269 -0.2479 H 0 0 0 0 0 0 8.0200 -7.0023 -0.8052 H 0 0 0 0 0 0 6.8886 -6.8408 -2.1356 H 0 0 0 0 0 0 4.6566 -1.5793 0.1490 O 0 5 0 0 0 0 6.8061 -2.6954 -1.0952 N 0 3 0 0 0 0 6.0605 -2.0299 -0.7744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 57 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 58 2 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 58 59 1 0 0 0 M CHG 2 57 -1 58 1 M END > ZINC03988148 > 4_R_9_6_3_5 > -57.594 > 9.6588e-05 > 1 > 4_R_9_6_3_5 > 4_R_9_6_3_5 > ZINC03988148-530 $$$$ ZINC03988149 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.5764 3.5976 3.4374 C 0 0 0 0 0 0 -1.7220 3.2868 4.1801 C 0 0 0 0 0 0 -1.6613 2.2814 5.1585 C 0 0 0 0 0 0 -0.4339 1.6554 5.5172 C 0 0 0 0 0 0 -0.7041 0.7533 6.5993 C 0 0 0 0 0 0 -2.0629 0.7641 6.7834 C 0 0 0 0 0 0 -2.6520 1.6470 5.8877 N 0 0 0 0 0 0 -4.0812 1.8164 5.6796 C 0 0 0 0 0 0 -4.6148 0.8562 4.5901 C 0 0 0 0 0 0 -4.3141 1.3477 3.1743 C 0 0 0 0 0 0 -3.2866 0.9502 2.5839 O 0 0 0 0 0 0 0.7107 1.9946 4.7576 C 0 0 0 0 0 0 0.6236 2.8866 3.6687 C 0 0 0 0 0 0 1.6776 2.9378 2.7886 O 0 0 0 0 0 0 1.3047 2.8729 1.4091 C 0 0 0 0 0 0 0.5087 1.5904 1.0389 C 0 0 0 0 0 0 -0.5809 1.8583 0.0126 C 0 0 0 0 0 0 -0.2834 2.1682 -1.3306 C 0 0 0 0 0 0 -1.3366 2.4615 -2.2221 C 0 0 0 0 0 0 -2.6691 2.4455 -1.7571 C 0 0 0 0 0 0 -2.9139 2.1245 -0.4014 C 0 0 0 0 0 0 -4.1609 2.0943 0.0920 N 0 0 0 0 0 0 -5.3273 2.5472 -0.6409 C 0 0 0 0 0 0 -5.1750 2.2520 -2.1439 C 0 0 0 0 0 0 -3.8310 2.7771 -2.6869 C 0 0 0 0 0 0 -0.6676 4.3159 2.6382 H 0 0 0 0 0 0 -2.6717 3.7355 3.9314 H 0 0 0 0 0 0 0.0200 0.1406 7.1142 H 0 0 0 0 0 0 -2.6717 0.1751 7.4540 H 0 0 0 0 0 0 -4.5933 1.6279 6.6226 H 0 0 0 0 0 0 -4.2901 2.8545 5.4169 H 0 0 0 0 0 0 -4.2108 -0.1478 4.7191 H 0 0 0 0 0 0 -5.6974 0.7707 4.6795 H 0 0 0 0 0 0 1.6375 1.4780 4.9483 H 0 0 0 0 0 0 2.2114 2.9172 0.8059 H 0 0 0 0 0 0 0.7510 3.7704 1.1345 H 0 0 0 0 0 0 0.0337 1.1412 1.9120 H 0 0 0 0 0 0 1.1893 0.8261 0.6641 H 0 0 0 0 0 0 0.7429 2.1882 -1.6703 H 0 0 0 0 0 0 -1.1209 2.7045 -3.2515 H 0 0 0 0 0 0 -4.2957 1.9443 1.1092 H 0 0 0 0 0 0 -6.2101 2.0547 -0.2310 H 0 0 0 0 0 0 -5.4495 3.6160 -0.4637 H 0 0 0 0 0 0 -5.2194 1.1709 -2.2875 H 0 0 0 0 0 0 -6.0107 2.6695 -2.7069 H 0 0 0 0 0 0 -3.6444 2.3704 -3.6814 H 0 0 0 0 0 0 -3.8777 3.8620 -2.7888 H 0 0 0 0 0 0 -5.1087 2.1391 2.6267 O 0 5 0 0 0 0 -1.8749 1.8472 0.4066 N 0 3 0 0 0 0 -2.1377 1.5728 1.3835 H 0 0 0 0 0 0 1 13 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 12 2 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 49 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 49 50 1 0 0 0 M CHG 2 48 -1 49 1 M END > ZINC03988149 > -66.7842 > 9.92363e-05 > 1 > ZINC03988149-531 $$$$ ZINC03988905 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.9843 2.5646 1.5978 C 0 0 0 0 0 0 -2.2844 1.7285 0.6309 N 0 0 0 0 0 0 -1.1919 0.8836 1.1131 C 0 0 0 0 0 0 -0.2562 0.6598 -0.0863 C 0 0 0 0 0 0 -0.9699 1.4125 -1.1679 C 0 0 0 0 0 0 -2.1467 1.9892 -0.6910 C 0 0 0 0 0 0 -2.9748 2.7523 -1.5638 C 0 0 0 0 0 0 -2.5341 2.9248 -2.8987 C 0 0 0 0 0 0 -1.3267 2.3513 -3.3674 C 0 0 0 0 0 0 -0.5358 1.5752 -2.4936 C 0 0 0 0 0 0 -0.8917 2.5519 -4.8129 C 0 0 1 0 0 0 0.1611 2.2786 -4.8935 H 0 0 0 0 0 0 -1.7013 1.6478 -5.7837 C 0 0 0 0 0 0 -1.5033 2.0017 -7.2832 C 0 0 0 0 0 0 -1.8325 3.4771 -7.6121 C 0 0 0 0 0 0 -1.3776 4.3558 -6.5050 C 0 0 0 0 0 0 -0.9651 3.9918 -5.2626 C 0 0 0 0 0 0 -0.6620 5.2150 -4.5987 C 0 0 0 0 0 0 -0.9304 6.2224 -5.4873 C 0 0 0 0 0 0 -1.3778 5.7020 -6.6692 O 0 0 0 0 0 0 -0.8301 7.6416 -5.3879 C 0 0 0 0 0 0 -1.1214 8.5690 -6.3157 C 0 0 0 0 0 0 -0.9810 10.0931 -6.1080 C 0 0 0 0 0 0 -0.1628 10.4578 -5.2353 O 0 0 0 0 0 0 -4.1645 3.2857 -1.1916 N 0 0 0 0 0 0 -4.5727 4.6197 -1.6160 C 0 0 0 0 0 0 -5.2412 2.4507 -0.6768 C 0 0 0 0 0 0 -3.9823 2.1716 1.7880 H 0 0 0 0 0 0 -2.4540 2.6057 2.5492 H 0 0 0 0 0 0 -3.0814 3.5878 1.2322 H 0 0 0 0 0 0 -1.5932 -0.0627 1.4776 H 0 0 0 0 0 0 -0.6570 1.3627 1.9342 H 0 0 0 0 0 0 -0.1627 -0.3954 -0.3430 H 0 0 0 0 0 0 0.7340 1.0824 0.0845 H 0 0 0 0 0 0 -3.1349 3.4981 -3.5891 H 0 0 0 0 0 0 0.3874 1.1260 -2.8280 H 0 0 0 0 0 0 -1.4646 0.5998 -5.5993 H 0 0 0 0 0 0 -2.7634 1.7603 -5.5616 H 0 0 0 0 0 0 -2.0843 1.3365 -7.9220 H 0 0 0 0 0 0 -0.4560 1.8230 -7.5296 H 0 0 0 0 0 0 -2.9089 3.5994 -7.7345 H 0 0 0 0 0 0 -1.3717 3.7793 -8.5530 H 0 0 0 0 0 0 -0.3025 5.3492 -3.5896 H 0 0 0 0 0 0 -0.4699 8.0142 -4.4393 H 0 0 0 0 0 0 -1.4829 8.2539 -7.2809 H 0 0 0 0 0 0 -5.1088 4.5775 -2.5649 H 0 0 0 0 0 0 -5.2248 5.0821 -0.8745 H 0 0 0 0 0 0 -3.7059 5.2705 -1.7451 H 0 0 0 0 0 0 -4.8891 1.4469 -0.4348 H 0 0 0 0 0 0 -5.6675 2.8877 0.2264 H 0 0 0 0 0 0 -6.0353 2.3550 -1.4179 H 0 0 0 0 0 0 -1.7259 10.8047 -6.8140 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03988905 > 11_R_17_9_13_12 > 21.3253 > 0.000117361 > 1 > 11_R_17_9_13_12 > 11_R_17_9_13_12 > ZINC03988905-532 $$$$ ZINC03989388 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 2.7232 2.9227 4.5618 C 0 0 0 0 0 0 1.7544 2.2657 3.7599 O 0 0 0 0 0 0 0.5388 1.9462 4.3295 C 0 0 0 0 0 0 0.2421 2.1373 5.7008 C 0 0 0 0 0 0 -1.0183 1.7894 6.2181 C 0 0 0 0 0 0 -2.0149 1.2483 5.3771 C 0 0 0 0 0 0 -1.7109 1.0456 4.0128 C 0 0 0 0 0 0 -0.4448 1.3937 3.4789 C 0 0 0 0 0 0 -0.0958 1.2281 2.1523 O 0 0 0 0 0 0 -1.0515 0.7213 1.2245 C 0 0 0 0 0 0 -0.2844 0.3960 -0.0842 C 0 0 0 0 0 0 -0.7695 1.4179 -1.0756 C 0 0 0 0 0 0 -0.3092 1.6107 -2.3901 C 0 0 0 0 0 0 -0.9046 2.6320 -3.1633 C 0 0 0 0 0 0 -1.9364 3.4347 -2.6204 C 0 0 0 0 0 0 -2.3856 3.2263 -1.2977 C 0 0 0 0 0 0 -1.7813 2.2053 -0.5436 C 0 0 0 0 0 0 -2.1020 1.8143 0.8725 C 0 0 0 0 0 0 -3.3944 0.8521 5.9223 C 0 0 0 0 0 0 -4.5457 1.2638 4.9841 C 0 0 0 0 0 0 -5.8090 1.2835 5.8595 C 0 0 2 0 0 0 -6.3325 0.3288 5.7843 H 0 0 0 0 0 0 -6.7936 2.4288 5.5823 C 0 0 0 0 0 0 -7.2796 2.8879 6.9663 C 0 0 0 0 0 0 -6.0651 2.6714 7.8844 C 0 0 0 0 0 0 -5.3226 1.4580 7.3034 C 0 0 2 0 0 0 -5.5864 0.5628 7.8693 H 0 0 0 0 0 0 -3.7954 1.5906 7.2141 C 0 0 0 0 0 0 -7.7635 4.3482 6.9649 C 0 0 0 0 0 0 -7.6223 4.9999 8.0225 O 0 0 0 0 0 0 -3.4295 -0.6074 6.1484 C 0 0 0 0 0 0 -3.4553 -1.7528 6.3235 N 0 0 0 0 0 0 3.5972 3.1516 3.9523 H 0 0 0 0 0 0 2.3415 3.8649 4.9575 H 0 0 0 0 0 0 3.0532 2.2892 5.3861 H 0 0 0 0 0 0 0.9682 2.5503 6.3829 H 0 0 0 0 0 0 -1.2038 1.9459 7.2704 H 0 0 0 0 0 0 -2.4726 0.6174 3.3829 H 0 0 0 0 0 0 -1.5111 -0.1914 1.6054 H 0 0 0 0 0 0 -0.5303 -0.6024 -0.4459 H 0 0 0 0 0 0 0.7968 0.4596 0.0435 H 0 0 0 0 0 0 0.4798 0.9958 -2.7976 H 0 0 0 0 0 0 -0.5691 2.8028 -4.1755 H 0 0 0 0 0 0 -2.3836 4.2141 -3.2198 H 0 0 0 0 0 0 -3.1713 3.8368 -0.8759 H 0 0 0 0 0 0 -2.0429 2.6813 1.5314 H 0 0 0 0 0 0 -3.1158 1.4162 0.9171 H 0 0 0 0 0 0 -4.3492 2.2658 4.5998 H 0 0 0 0 0 0 -4.6566 0.6017 4.1254 H 0 0 0 0 0 0 -7.6258 2.1223 4.9484 H 0 0 0 0 0 0 -6.2994 3.2606 5.0772 H 0 0 0 0 0 0 -8.1031 2.2539 7.2934 H 0 0 0 0 0 0 -6.3733 2.5161 8.9184 H 0 0 0 0 0 0 -5.4344 3.5621 7.8741 H 0 0 0 0 0 0 -3.2953 1.2019 8.1014 H 0 0 0 0 0 0 -3.5322 2.6453 7.1206 H 0 0 0 0 0 0 -8.2777 4.7811 5.9108 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 31 32 3 0 0 0 M CHG 1 57 -1 M END > ZINC03989388 > 21_S_26_20_23_22 > 26_R_21_28_25_27 > 61.0256 > 6.22064e-05 > 1 > 21_S_26_20_23_22 > 26_R_21_28_25_27 > 21_S_26_20_23_22 > 26_R_21_28_25_27 > ZINC03989388-533 $$$$ ZINC03989888 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.1694 1.2166 7.3789 C 0 0 0 0 0 0 -1.4910 1.8172 6.1330 O 0 0 0 0 0 0 -2.3709 2.8832 6.1193 C 0 0 0 0 0 0 -3.0516 3.3319 7.2777 C 0 0 0 0 0 0 -3.9470 4.4107 7.2058 C 0 0 0 0 0 0 -4.1750 5.0552 5.9798 C 0 0 0 0 0 0 -3.5058 4.6271 4.8075 C 0 0 0 0 0 0 -2.6002 3.5355 4.8785 C 0 0 0 0 0 0 -1.8931 3.0808 3.6631 C 0 0 0 0 0 0 -0.4824 3.1038 3.5984 C 0 0 0 0 0 0 0.1969 2.6585 2.4486 C 0 0 0 0 0 0 -0.5308 2.1812 1.3403 C 0 0 0 0 0 0 -1.9388 2.1687 1.3853 C 0 0 0 0 0 0 -2.6108 2.6142 2.5396 C 0 0 0 0 0 0 0.2021 1.6300 0.1276 C 0 0 0 0 0 0 0.0903 0.0958 -0.0166 C 0 0 1 0 0 0 -0.8788 -0.1460 -0.4531 H 0 0 0 0 0 0 1.1802 -0.5023 -0.8922 C 0 0 0 0 0 0 2.3495 -0.1420 -0.6663 O 0 0 0 0 0 0 0.1655 -0.5665 1.2952 N 0 0 0 0 0 0 0.0392 -1.8863 1.5531 C 0 0 0 0 0 0 -0.2414 -4.2247 0.6810 C 0 0 0 0 0 0 0.2340 -4.6710 2.0659 C 0 0 0 0 0 0 -0.3749 -3.7815 3.1541 C 0 0 0 0 0 0 0.1057 -2.3301 2.9911 C 0 0 0 0 0 0 -3.6868 5.2304 3.5784 O 0 0 0 0 0 0 -4.5341 6.3662 3.4905 C 0 0 0 0 0 0 -0.7400 1.9406 8.0729 H 0 0 0 0 0 0 -2.0442 0.7508 7.8344 H 0 0 0 0 0 0 -0.4270 0.4350 7.2192 H 0 0 0 0 0 0 -2.9092 2.8624 8.2385 H 0 0 0 0 0 0 -4.4621 4.7451 8.0945 H 0 0 0 0 0 0 -4.8705 5.8800 5.9668 H 0 0 0 0 0 0 0.0822 3.4661 4.4453 H 0 0 0 0 0 0 1.2777 2.6839 2.4244 H 0 0 0 0 0 0 -2.5081 1.8099 0.5397 H 0 0 0 0 0 0 -3.6907 2.6022 2.5664 H 0 0 0 0 0 0 1.2454 1.9508 0.1558 H 0 0 0 0 0 0 -0.2160 2.0982 -0.7643 H 0 0 0 0 0 0 0.4252 0.0719 2.0321 H 0 0 0 0 0 0 0.3280 -4.7185 -0.1081 H 0 0 0 0 0 0 -1.2895 -4.4872 0.5339 H 0 0 0 0 0 0 1.3240 -4.6448 2.1139 H 0 0 0 0 0 0 -0.0568 -5.7092 2.2312 H 0 0 0 0 0 0 -0.1092 -4.1528 4.1444 H 0 0 0 0 0 0 -1.4632 -3.8167 3.0885 H 0 0 0 0 0 0 1.1406 -2.2435 3.3262 H 0 0 0 0 0 0 -0.4895 -1.6618 3.6156 H 0 0 0 0 0 0 -4.5386 6.7303 2.4632 H 0 0 0 0 0 0 -5.5625 6.1181 3.7559 H 0 0 0 0 0 0 -4.1798 7.1791 4.1258 H 0 0 0 0 0 0 0.8201 -1.5057 -1.5479 O 0 5 0 0 0 0 -0.1057 -2.7749 0.5450 N 0 3 0 0 0 0 0.1583 -2.4166 -0.4001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 53 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 53 54 1 0 0 0 M CHG 2 52 -1 53 1 M END > ZINC03989888 > 16_S_20_18_15_17 > -33.0985 > 9.47319e-05 > 1 > 16_S_20_18_15_17 > 16_S_20_18_15_17 > ZINC03989888-534 $$$$ ZINC03991654 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.3703 3.6788 2.0874 C 0 0 0 0 0 0 3.4423 3.2730 1.0949 C 0 0 0 0 0 0 4.6363 2.6939 1.5654 C 0 0 0 0 0 0 5.6361 2.3273 0.6497 C 0 0 0 0 0 0 5.4904 2.5262 -0.7566 C 0 0 0 0 0 0 6.6893 2.0466 -1.3962 C 0 0 0 0 0 0 7.5072 1.5849 -0.3995 C 0 0 0 0 0 0 6.8751 1.7549 0.8087 N 0 0 0 0 0 0 7.4075 1.4401 1.6124 H 0 0 0 0 0 0 8.8448 0.9783 -0.3387 C 0 0 0 0 0 0 9.4743 0.7958 -1.4006 O 0 0 0 0 0 0 4.2810 3.1136 -1.2087 C 0 0 0 0 0 0 3.2581 3.4689 -0.2956 C 0 0 0 0 0 0 2.0964 4.0251 -0.7732 O 0 0 0 0 0 0 0.9603 3.2543 -0.7813 C 0 0 0 0 0 0 0.9622 1.9164 -1.2276 C 0 0 0 0 0 0 -0.2333 1.1745 -1.2352 C 0 0 0 0 0 0 -1.4357 1.7541 -0.7859 C 0 0 0 0 0 0 -1.4415 3.0856 -0.2919 C 0 0 0 0 0 0 -0.2420 3.8327 -0.3370 C 0 0 0 0 0 0 -2.7064 3.7282 0.2191 C 0 0 0 0 0 0 -3.7411 3.5993 -0.4398 O 0 0 0 0 0 0 -2.6744 4.4041 1.3963 N 0 0 0 0 0 0 -1.5889 4.2909 2.3877 C 0 0 0 0 0 0 -3.8399 5.2166 1.8082 C 0 0 0 0 0 0 -3.5792 6.4342 2.7183 C 0 0 0 0 0 0 -4.8747 6.0554 3.4538 C 0 0 0 0 0 0 -4.6867 4.6184 2.9416 C 0 0 0 0 0 0 -2.5751 1.0017 -0.8500 O 0 0 0 0 0 0 4.0866 3.3525 -2.6952 C 0 0 0 0 0 0 1.5732 2.9355 2.0995 H 0 0 0 0 0 0 2.7764 3.7647 3.0950 H 0 0 0 0 0 0 1.9418 4.6431 1.8141 H 0 0 0 0 0 0 4.8001 2.5265 2.6179 H 0 0 0 0 0 0 6.9233 2.0400 -2.4487 H 0 0 0 0 0 0 1.8786 1.4593 -1.5713 H 0 0 0 0 0 0 -0.2268 0.1562 -1.5953 H 0 0 0 0 0 0 -0.2298 4.8622 -0.0127 H 0 0 0 0 0 0 -0.8841 5.1154 2.2775 H 0 0 0 0 0 0 -1.9497 4.2925 3.4147 H 0 0 0 0 0 0 -1.0321 3.3583 2.2849 H 0 0 0 0 0 0 -4.4778 5.5225 0.9741 H 0 0 0 0 0 0 -2.7110 6.3822 3.3740 H 0 0 0 0 0 0 -3.6219 7.3947 2.2037 H 0 0 0 0 0 0 -5.7581 6.5420 3.0361 H 0 0 0 0 0 0 -4.8319 6.1617 4.5384 H 0 0 0 0 0 0 -5.6037 4.1322 2.6068 H 0 0 0 0 0 0 -4.1374 3.9873 3.6406 H 0 0 0 0 0 0 -3.3526 1.5473 -0.8071 H 0 0 0 0 0 0 3.5219 4.2671 -2.8746 H 0 0 0 0 0 0 5.0451 3.4518 -3.2047 H 0 0 0 0 0 0 3.5466 2.5180 -3.1413 H 0 0 0 0 0 0 9.2781 0.6769 0.7989 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 12 2 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 53 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 28 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03991654 > 3.68407 > 5.16344e-05 > 1 > ZINC03991654-535 $$$$ ZINC03998087 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.2295 -1.6867 -1.3365 C 0 0 0 0 0 0 3.2471 -1.2635 0.1479 C 0 0 0 0 0 0 4.6950 -0.8857 0.5296 C 0 0 0 0 0 0 2.8574 -2.4828 1.0107 C 0 0 0 0 0 0 2.2810 -0.0636 0.4349 C 0 0 1 0 0 0 2.4437 0.2290 1.4740 H 0 0 0 0 0 0 2.5761 1.2111 -0.4030 C 0 0 0 0 0 0 1.7366 2.4282 0.0349 C 0 0 0 0 0 0 0.2898 2.0816 0.2454 C 0 0 0 0 0 0 -0.8010 3.0095 0.3369 C 0 0 0 0 0 0 -2.0024 2.3788 0.5650 C 0 0 0 0 0 0 -1.8307 0.6503 0.6499 S 0 0 0 0 0 0 -0.1142 0.7783 0.3857 C 0 0 0 0 0 0 0.7725 -0.4216 0.3394 C 0 0 0 0 0 0 -0.6817 4.4972 0.2531 C 0 0 0 0 0 0 0.3154 5.1088 0.6444 O 0 0 0 0 0 0 -1.7264 5.0903 -0.3256 N 0 0 0 0 0 0 -1.9892 6.4524 -0.1166 N 0 0 0 0 0 0 -2.7457 7.0282 -1.0551 C 0 0 0 0 0 0 -2.4921 6.9457 -2.2589 O 0 0 0 0 0 0 -4.0041 7.7686 -0.5545 C 0 0 1 0 0 0 -3.7321 8.2425 0.3903 H 0 0 0 0 0 0 -4.4495 8.8921 -1.5242 C 0 0 0 0 0 0 -5.7964 9.4845 -1.1440 C 0 0 0 0 0 0 -6.6497 8.8960 -0.2878 C 0 0 0 0 0 0 -6.3654 7.5704 0.3989 C 0 0 0 0 0 0 -5.1955 6.8046 -0.2622 C 0 0 2 0 0 0 -5.5407 6.3906 -1.2107 H 0 0 0 0 0 0 -4.7621 5.6247 0.6229 C 0 0 0 0 0 0 -4.2936 5.9146 1.7440 O 0 0 0 0 0 0 3.5621 -0.8829 -1.9931 H 0 0 0 0 0 0 3.8944 -2.5329 -1.5117 H 0 0 0 0 0 0 2.2365 -1.9899 -1.6666 H 0 0 0 0 0 0 4.7552 -0.5224 1.5562 H 0 0 0 0 0 0 5.3642 -1.7429 0.4497 H 0 0 0 0 0 0 5.1066 -0.1127 -0.1182 H 0 0 0 0 0 0 1.8899 -2.8951 0.7236 H 0 0 0 0 0 0 3.5819 -3.2918 0.9112 H 0 0 0 0 0 0 2.8046 -2.2211 2.0683 H 0 0 0 0 0 0 3.6269 1.4907 -0.3657 H 0 0 0 0 0 0 2.3481 1.0056 -1.4490 H 0 0 0 0 0 0 1.8368 3.2218 -0.7064 H 0 0 0 0 0 0 2.1427 2.8327 0.9625 H 0 0 0 0 0 0 -2.9801 2.8359 0.7022 H 0 0 0 0 0 0 0.4919 -1.0952 1.1487 H 0 0 0 0 0 0 0.5655 -0.9525 -0.5882 H 0 0 0 0 0 0 -2.5986 4.5967 -0.5120 H 0 0 0 0 0 0 -2.3525 6.5279 0.8310 H 0 0 0 0 0 0 -3.7001 9.6836 -1.5361 H 0 0 0 0 0 0 -4.5280 8.5148 -2.5448 H 0 0 0 0 0 0 -6.0639 10.4200 -1.6120 H 0 0 0 0 0 0 -7.5880 9.3729 -0.0467 H 0 0 0 0 0 0 -7.2620 6.9510 0.3715 H 0 0 0 0 0 0 -6.1528 7.7679 1.4509 H 0 0 0 0 0 0 -4.6383 4.5092 0.0737 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03998087 > 5_S_2_14_7_6 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > -35.938 > 0.000119526 > 1 > 5_S_2_14_7_6 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > 5_S_2_14_7_6 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > ZINC03998087-536 $$$$ ZINC03998144 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.8724 -0.6901 -0.2694 C 0 0 0 0 0 0 2.6435 0.2190 -0.2269 C 0 0 0 0 0 0 1.4903 -0.6028 -0.0980 O 0 0 0 0 0 0 0.2552 0.0038 -0.1072 C 0 0 0 0 0 0 -0.8932 -0.7212 -0.0341 C 0 0 0 0 0 0 -2.2403 0.0083 0.0647 C 0 0 1 0 0 0 -2.2098 0.8254 -0.6577 H 0 0 0 0 0 0 -3.3916 -0.9320 -0.3954 C 0 0 1 0 0 0 -3.2553 -2.3107 0.2698 C 0 0 0 0 0 0 -4.5126 -3.0784 0.6704 C 0 0 0 0 0 0 -5.7366 -2.2152 1.0585 C 0 0 0 0 0 0 -6.0058 -1.1782 -0.0499 C 0 0 0 0 0 0 -4.7971 -0.2995 -0.3734 C 0 0 0 0 0 0 -4.9740 0.8681 -0.7206 O 0 0 0 0 0 0 -5.5341 -1.5339 2.4316 C 0 0 0 0 0 0 -6.9703 -3.1329 1.1741 C 0 0 0 0 0 0 -2.1105 -2.8498 0.4294 N 0 0 0 0 0 0 -0.9468 -2.2000 -0.0013 C 0 0 0 0 0 0 0.0256 -3.0227 -0.4380 C 0 0 0 0 0 0 -2.4652 0.6412 1.4466 C 0 0 0 0 0 0 -2.0952 -0.0384 2.6291 C 0 0 0 0 0 0 -2.3108 0.5487 3.8907 C 0 0 0 0 0 0 -2.8969 1.8323 3.9958 C 0 0 0 0 0 0 -3.2551 2.5139 2.8114 C 0 0 0 0 0 0 -3.0376 1.9264 1.5503 C 0 0 0 0 0 0 -3.1433 2.4823 5.3154 C 0 0 0 0 0 0 -3.6453 3.6008 5.4419 O 0 0 0 0 0 0 -2.7626 1.7209 6.3579 O 0 0 0 0 0 0 -2.9382 2.2129 7.6745 C 0 0 0 0 0 0 0.2201 1.3479 -0.1277 O 0 0 0 0 0 0 3.8196 -1.3770 -1.1143 H 0 0 0 0 0 0 4.7885 -0.1074 -0.3664 H 0 0 0 0 0 0 3.9474 -1.2856 0.6408 H 0 0 0 0 0 0 2.5933 0.8103 -1.1430 H 0 0 0 0 0 0 2.7214 0.9031 0.6196 H 0 0 0 0 0 0 -4.2634 -3.7526 1.4916 H 0 0 0 0 0 0 -4.7700 -3.7240 -0.1702 H 0 0 0 0 0 0 -6.8363 -0.5306 0.2331 H 0 0 0 0 0 0 -6.3028 -1.6787 -0.9715 H 0 0 0 0 0 0 -6.4129 -0.9570 2.7224 H 0 0 0 0 0 0 -5.3522 -2.2672 3.2183 H 0 0 0 0 0 0 -4.6916 -0.8454 2.4381 H 0 0 0 0 0 0 -7.1816 -3.6460 0.2350 H 0 0 0 0 0 0 -6.8280 -3.8988 1.9379 H 0 0 0 0 0 0 -7.8643 -2.5681 1.4425 H 0 0 0 0 0 0 -3.2140 -1.1188 -1.4542 H 0 0 0 0 0 0 -0.1074 -4.0941 -0.4014 H 0 0 0 0 0 0 0.9564 -2.6752 -0.8542 H 0 0 0 0 0 0 -1.6481 -1.0211 2.5783 H 0 0 0 0 0 0 -2.0199 -0.0018 4.7736 H 0 0 0 0 0 0 -3.7023 3.4967 2.8645 H 0 0 0 0 0 0 -3.3230 2.4668 0.6585 H 0 0 0 0 0 0 -2.3780 3.1373 7.8215 H 0 0 0 0 0 0 -3.9917 2.4082 7.8788 H 0 0 0 0 0 0 -2.5809 1.4789 8.3965 H 0 0 0 0 0 0 1.0946 1.6624 0.0281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 17 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03998144 > 6_S_5_20_8_7 > 48.7787 > 4.07722e-05 > 1 > 6_S_5_20_8_7 > 8_S_13_9_6_46 > 6_S_5_20_8_7 > 8_S_13_9_6_46 > ZINC03998144-537 $$$$ ZINC03998144 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.6867 -0.7022 -0.7263 C 0 0 0 0 0 0 2.4713 0.2098 -0.5550 C 0 0 0 0 0 0 1.3485 -0.6063 -0.2446 O 0 0 0 0 0 0 0.1302 0.0053 -0.0511 C 0 0 0 0 0 0 -0.9947 -0.7035 0.2381 C 0 0 0 0 0 0 -2.3449 0.0191 0.3994 C 0 0 1 0 0 0 -2.4157 0.7412 -0.4156 H 0 0 0 0 0 0 -3.5328 -0.9239 0.2373 C 0 0 0 0 0 0 -3.3896 -2.2689 0.2632 C 0 0 0 0 0 0 -4.5665 -3.2305 0.1592 C 0 0 0 0 0 0 -5.9032 -2.6021 0.6154 C 0 0 0 0 0 0 -6.0851 -1.2444 -0.1018 C 0 0 0 0 0 0 -4.8715 -0.3153 0.0185 C 0 0 0 0 0 0 -5.0538 0.8938 -0.1255 O 0 0 0 0 0 0 -5.9213 -2.4272 2.1517 C 0 0 0 0 0 0 -7.0640 -3.5357 0.2238 C 0 0 0 0 0 0 -2.1335 -2.8647 0.3983 N 0 0 0 0 0 0 -1.0404 -2.2078 0.3336 C 0 0 0 0 0 0 0.2427 -3.0183 0.3741 C 0 0 0 0 0 0 -2.4125 0.7681 1.7307 C 0 0 0 0 0 0 -2.3377 0.0632 2.9512 C 0 0 0 0 0 0 -2.4051 0.7523 4.1775 C 0 0 0 0 0 0 -2.5497 2.1603 4.2038 C 0 0 0 0 0 0 -2.6266 2.8593 2.9779 C 0 0 0 0 0 0 -2.5600 2.1698 1.7518 C 0 0 0 0 0 0 -2.6255 2.9224 5.4838 C 0 0 0 0 0 0 -2.7319 4.1489 5.5426 O 0 0 0 0 0 0 -2.5639 2.1330 6.5724 O 0 0 0 0 0 0 -2.6293 2.7224 7.8587 C 0 0 0 0 0 0 0.0817 1.3446 -0.1659 O 0 0 0 0 0 0 3.5251 -1.4202 -1.5306 H 0 0 0 0 0 0 4.5795 -0.1246 -0.9663 H 0 0 0 0 0 0 3.8851 -1.2630 0.1874 H 0 0 0 0 0 0 2.2973 0.7668 -1.4774 H 0 0 0 0 0 0 2.6592 0.9245 0.2480 H 0 0 0 0 0 0 -4.3534 -4.1318 0.7367 H 0 0 0 0 0 0 -4.6334 -3.5458 -0.8832 H 0 0 0 0 0 0 -6.9623 -0.7246 0.2841 H 0 0 0 0 0 0 -6.2617 -1.4046 -1.1654 H 0 0 0 0 0 0 -6.8565 -1.9783 2.4887 H 0 0 0 0 0 0 -5.8196 -3.3866 2.6604 H 0 0 0 0 0 0 -5.1119 -1.7902 2.5105 H 0 0 0 0 0 0 -7.1035 -3.6969 -0.8542 H 0 0 0 0 0 0 -6.9647 -4.5142 0.6956 H 0 0 0 0 0 0 -8.0271 -3.1224 0.5266 H 0 0 0 0 0 0 0.0360 -4.0616 0.6155 H 0 0 0 0 0 0 0.9164 -2.6310 1.1383 H 0 0 0 0 0 0 0.7400 -2.9932 -0.5952 H 0 0 0 0 0 0 -2.2313 -1.0124 2.9506 H 0 0 0 0 0 0 -2.3459 0.1847 5.0948 H 0 0 0 0 0 0 -2.7429 3.9341 2.9723 H 0 0 0 0 0 0 -2.6295 2.7215 0.8251 H 0 0 0 0 0 0 -1.8040 3.4197 8.0087 H 0 0 0 0 0 0 -3.5685 3.2609 7.9916 H 0 0 0 0 0 0 -2.5673 1.9502 8.6252 H 0 0 0 0 0 0 0.9629 1.6631 -0.2662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03998144 > 6_S_8_5_20_7 > 39.4559 > 0.000124341 > 1 > 6_S_8_5_20_7 > 6_S_8_5_20_7 > ZINC03998144-538 $$$$ ZINC03998144 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.8150 -0.7471 -0.7467 C 0 0 0 0 0 0 2.6072 0.1828 -0.6242 C 0 0 0 0 0 0 1.4618 -0.6161 -0.3542 O 0 0 0 0 0 0 0.2428 0.0110 -0.2283 C 0 0 0 0 0 0 -0.9048 -0.6816 0.0071 C 0 0 0 0 0 0 -2.2468 0.0625 0.1310 C 0 0 1 0 0 0 -2.2198 0.8869 -0.5826 H 0 0 0 0 0 0 -3.4275 -0.8224 -0.3278 C 0 0 1 0 0 0 -3.3161 -2.1978 0.3166 C 0 0 0 0 0 0 -4.3356 -2.8102 0.9487 C 0 0 0 0 0 0 -5.7424 -2.2369 1.0714 C 0 0 0 0 0 0 -5.9963 -1.1630 -0.0173 C 0 0 0 0 0 0 -4.8284 -0.1952 -0.2092 C 0 0 0 0 0 0 -5.0271 1.0069 -0.3834 O 0 0 0 0 0 0 -5.9065 -1.6302 2.4791 C 0 0 0 0 0 0 -6.7684 -3.3706 0.8910 C 0 0 0 0 0 0 -2.0762 -2.8329 0.2967 N 0 0 0 0 0 0 -0.9823 -2.1903 0.1286 C 0 0 0 0 0 0 0.2818 -3.0297 0.0730 C 0 0 0 0 0 0 -2.4415 0.6836 1.5207 C 0 0 0 0 0 0 -2.3061 -0.0915 2.6936 C 0 0 0 0 0 0 -2.4960 0.4894 3.9622 C 0 0 0 0 0 0 -2.8228 1.8609 4.0835 C 0 0 0 0 0 0 -2.9534 2.6340 2.9083 C 0 0 0 0 0 0 -2.7639 2.0516 1.6403 C 0 0 0 0 0 0 -3.0346 2.5081 5.4105 C 0 0 0 0 0 0 -3.3017 3.7029 5.5525 O 0 0 0 0 0 0 -2.9034 1.6527 6.4416 O 0 0 0 0 0 0 -3.0823 2.1299 7.7631 C 0 0 0 0 0 0 0.2211 1.3521 -0.3310 O 0 0 0 0 0 0 3.6736 -1.4654 -1.5545 H 0 0 0 0 0 0 4.7245 -0.1832 -0.9544 H 0 0 0 0 0 0 3.9706 -1.3075 0.1754 H 0 0 0 0 0 0 2.4766 0.7391 -1.5541 H 0 0 0 0 0 0 2.7747 0.8975 0.1833 H 0 0 0 0 0 0 0.0562 -4.0859 0.2247 H 0 0 0 0 0 0 -4.1682 -3.7768 1.4040 H 0 0 0 0 0 0 -6.8982 -0.5932 0.2072 H 0 0 0 0 0 0 -6.1656 -1.6441 -0.9805 H 0 0 0 0 0 0 -6.9057 -1.2168 2.6214 H 0 0 0 0 0 0 -5.7470 -2.3771 3.2578 H 0 0 0 0 0 0 -5.1945 -0.8225 2.6564 H 0 0 0 0 0 0 -6.6654 -3.8507 -0.0831 H 0 0 0 0 0 0 -6.6481 -4.1449 1.6500 H 0 0 0 0 0 0 -7.7906 -2.9972 0.9659 H 0 0 0 0 0 0 -3.2947 -1.0017 -1.3946 H 0 0 0 0 0 0 0.9765 -2.7258 0.8558 H 0 0 0 0 0 0 0.7631 -2.9312 -0.8997 H 0 0 0 0 0 0 -2.0640 -1.1421 2.6311 H 0 0 0 0 0 0 -2.3895 -0.1339 4.8380 H 0 0 0 0 0 0 -3.2075 3.6827 2.9737 H 0 0 0 0 0 0 -2.8825 2.6602 0.7550 H 0 0 0 0 0 0 -2.3592 2.9132 7.9943 H 0 0 0 0 0 0 -4.0870 2.5331 7.8974 H 0 0 0 0 0 0 -2.9433 1.3161 8.4744 H 0 0 0 0 0 0 1.1116 1.6585 -0.3669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03998144 > 6_S_5_20_8_7 > 39.4105 > 4.5378e-05 > 1 > 6_S_5_20_8_7 > 8_S_13_9_6_46 > 6_S_5_20_8_7 > 8_S_13_9_6_46 > ZINC03998144-539 $$$$ ZINC04001155 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 0.4704 -0.8273 -1.3865 C 0 0 0 0 0 0 -0.1092 -0.3678 -0.0285 C 0 0 1 0 0 0 -1.0880 -0.8362 0.0793 H 0 0 0 0 0 0 0.7839 -0.8963 1.1217 C 0 0 0 0 0 0 1.0324 -2.4220 1.1183 C 0 0 0 0 0 0 1.6874 -2.9205 2.4091 C 0 0 0 0 0 0 2.1972 -2.0791 3.1819 O 0 0 0 0 0 0 -0.3027 1.1858 -0.0190 C 0 0 1 0 0 0 0.6897 1.5996 -0.1819 H 0 0 0 0 0 0 -1.2169 1.6611 -1.1782 C 0 0 0 0 0 0 -2.0983 2.8048 -0.6603 C 0 0 0 0 0 0 -1.4869 3.2192 0.6800 C 0 0 1 0 0 0 -2.2899 3.5468 1.3423 H 0 0 0 0 0 0 -0.8887 1.8960 1.2437 C 0 0 2 0 0 0 0.1261 2.1916 2.3835 C 0 0 0 0 0 0 1.0666 3.3830 2.1561 C 0 0 0 0 0 0 0.2697 4.6778 1.8640 C 0 0 2 0 0 0 -0.4530 4.7554 2.6779 H 0 0 0 0 0 0 -0.5276 4.4477 0.5619 C 0 0 1 0 0 0 -1.1850 5.3089 0.4373 H 0 0 0 0 0 0 0.4167 4.4781 -0.6664 C 0 0 0 0 0 0 1.3047 5.6981 -0.6484 C 0 0 0 0 0 0 1.5862 6.4093 0.4570 C 0 0 0 0 0 0 1.0848 6.0304 1.8593 C 0 0 1 0 0 0 0.1561 7.1856 2.3274 C 0 0 0 0 0 0 0.7978 8.5897 2.2388 C 0 0 0 0 0 0 1.3924 8.8862 0.8487 C 0 0 1 0 0 0 1.9697 9.8100 0.9152 H 0 0 0 0 0 0 2.3084 7.7445 0.3602 C 0 0 0 0 0 0 0.3102 9.0664 -0.0597 O 0 0 0 0 0 0 0.4232 9.9040 -1.1010 C 0 0 0 0 0 0 1.4081 10.5857 -1.3808 O 0 0 0 0 0 0 -0.8342 9.9389 -1.9540 C 0 0 0 0 0 0 2.2809 5.9338 2.8423 C 0 0 0 0 0 0 -2.0454 1.0553 1.8461 C 0 0 0 0 0 0 0.4980 -1.9137 -1.4624 H 0 0 0 0 0 0 -0.1190 -0.4854 -2.2350 H 0 0 0 0 0 0 1.4886 -0.4612 -1.5201 H 0 0 0 0 0 0 1.7446 -0.3797 1.1249 H 0 0 0 0 0 0 0.3152 -0.6732 2.0762 H 0 0 0 0 0 0 0.0922 -2.9582 0.9960 H 0 0 0 0 0 0 1.6848 -2.7129 0.2970 H 0 0 0 0 0 0 -0.6108 1.9852 -2.0245 H 0 0 0 0 0 0 -1.8611 0.8575 -1.5366 H 0 0 0 0 0 0 -3.1076 2.4277 -0.4928 H 0 0 0 0 0 0 -2.1985 3.6255 -1.3697 H 0 0 0 0 0 0 -0.4283 2.3931 3.3008 H 0 0 0 0 0 0 0.7339 1.3220 2.6181 H 0 0 0 0 0 0 1.6544 3.4722 3.0678 H 0 0 0 0 0 0 1.7803 3.1633 1.3630 H 0 0 0 0 0 0 1.0621 3.6076 -0.7343 H 0 0 0 0 0 0 -0.1591 4.5127 -1.5897 H 0 0 0 0 0 0 1.6731 6.0259 -1.6092 H 0 0 0 0 0 0 -0.7475 7.1900 1.7170 H 0 0 0 0 0 0 -0.1792 7.0079 3.3498 H 0 0 0 0 0 0 0.0563 9.3484 2.4902 H 0 0 0 0 0 0 1.5779 8.6907 2.9921 H 0 0 0 0 0 0 3.2212 7.7109 0.9528 H 0 0 0 0 0 0 2.6312 7.9336 -0.6641 H 0 0 0 0 0 0 -1.6677 10.3383 -1.3774 H 0 0 0 0 0 0 -0.6803 10.5684 -2.8299 H 0 0 0 0 0 0 -1.0887 8.9330 -2.2870 H 0 0 0 0 0 0 3.0226 5.2135 2.4952 H 0 0 0 0 0 0 2.8160 6.8707 2.9761 H 0 0 0 0 0 0 1.9508 5.6247 3.8346 H 0 0 0 0 0 0 -1.6852 0.1486 2.3293 H 0 0 0 0 0 0 -2.5903 1.6128 2.6079 H 0 0 0 0 0 0 -2.7682 0.7441 1.0927 H 0 0 0 0 0 0 1.6717 -4.1560 2.5917 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 69 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 35 66 1 0 0 0 35 67 1 0 0 0 35 68 1 0 0 0 M CHG 1 69 -1 M END > ZINC04001155 > 2_S_8_4_1_3 > 8_R_14_2_10_9 > 12_R_14_19_11_13 > 14_R_12_8_15_35 > 17_R_24_19_16_18 > 19_S_17_12_21_20 > 24_S_23_17_25_34 > 27_S_30_29_26_28 > 30.4543 > 9.77925e-05 > 1 > 2_S_8_4_1_3 > 8_R_14_2_10_9 > 12_R_14_19_11_13 > 14_R_12_8_15_35 > 17_R_24_19_16_18 > 19_S_17_12_21_20 > 24_S_23_17_25_34 > 27_S_30_29_26_28 > 2_S_8_4_1_3 > 8_R_14_2_10_9 > 12_R_14_19_11_13 > 14_R_12_8_15_35 > 17_R_24_19_16_18 > 19_S_17_12_21_20 > 24_S_23_17_25_34 > 27_S_30_29_26_28 > ZINC04001155-540 $$$$ ZINC04001398 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -3.8971 6.1532 -2.6289 C 0 0 0 0 0 0 -4.3005 5.1805 -1.4998 C 0 0 0 0 0 0 -4.8630 5.9881 -0.3032 C 0 0 0 0 0 0 -3.7640 6.6628 0.5196 C 0 0 0 0 0 0 -2.8136 5.6130 1.1031 C 0 0 0 0 0 0 -2.4352 4.5283 0.1053 C 0 0 0 0 0 0 -3.0745 4.3463 -1.0771 C 0 0 0 0 0 0 -2.6312 3.2588 -2.0614 C 0 0 0 0 0 0 -1.2008 2.7147 -1.8236 C 0 0 0 0 0 0 -1.0844 2.3882 -0.2990 C 0 0 2 0 0 0 -1.9887 1.8262 -0.0583 H 0 0 0 0 0 0 -1.2636 3.6656 0.5537 C 0 0 0 0 0 0 0.0817 1.5389 0.1007 N 0 0 0 0 0 0 1.3314 2.1819 0.3753 C 0 0 0 0 0 0 2.3785 2.1323 -0.5726 C 0 0 0 0 0 0 3.6199 2.7349 -0.2937 C 0 0 0 0 0 0 3.8282 3.3822 0.9391 C 0 0 0 0 0 0 2.7977 3.4163 1.8979 C 0 0 0 0 0 0 1.5565 2.8115 1.6208 C 0 0 0 0 0 0 -0.0852 0.1827 0.2421 C 0 0 0 0 0 0 -1.1659 -0.3641 -0.0053 O 0 0 0 0 0 0 1.0787 -0.5710 0.7018 C 0 0 0 0 0 0 1.0552 -1.9142 0.7812 C 0 0 0 0 0 0 2.2559 -2.7475 1.2508 C 0 0 0 0 0 0 3.3571 -2.4404 0.7457 O 0 0 0 0 0 0 -0.1795 3.7714 -2.3094 C 0 0 0 0 0 0 -1.0229 1.4564 -2.6994 C 0 0 0 0 0 0 -5.4374 4.2705 -2.0123 C 0 0 0 0 0 0 -3.6133 5.6278 -3.5402 H 0 0 0 0 0 0 -4.7170 6.8221 -2.8913 H 0 0 0 0 0 0 -3.0470 6.7717 -2.3406 H 0 0 0 0 0 0 -5.5817 6.7331 -0.6471 H 0 0 0 0 0 0 -5.4204 5.3234 0.3593 H 0 0 0 0 0 0 -3.2057 7.3613 -0.1037 H 0 0 0 0 0 0 -4.2013 7.2542 1.3245 H 0 0 0 0 0 0 -3.2765 5.1275 1.9630 H 0 0 0 0 0 0 -1.9100 6.1033 1.4674 H 0 0 0 0 0 0 -3.3483 2.4410 -1.9778 H 0 0 0 0 0 0 -2.7107 3.6253 -3.0837 H 0 0 0 0 0 0 -1.4172 3.3810 1.5949 H 0 0 0 0 0 0 -0.3749 4.2947 0.5215 H 0 0 0 0 0 0 2.2359 1.6124 -1.5093 H 0 0 0 0 0 0 4.4176 2.6813 -1.0198 H 0 0 0 0 0 0 4.7857 3.8315 1.1573 H 0 0 0 0 0 0 2.9643 3.8902 2.8538 H 0 0 0 0 0 0 0.7817 2.8180 2.3732 H 0 0 0 0 0 0 2.0031 -0.0973 0.9961 H 0 0 0 0 0 0 0.1690 -2.4659 0.5095 H 0 0 0 0 0 0 0.8455 3.4236 -2.2221 H 0 0 0 0 0 0 -0.3358 4.0104 -3.3615 H 0 0 0 0 0 0 -0.2532 4.7099 -1.7618 H 0 0 0 0 0 0 -1.7203 0.6680 -2.4131 H 0 0 0 0 0 0 -1.1967 1.6743 -3.7532 H 0 0 0 0 0 0 -0.0168 1.0440 -2.6193 H 0 0 0 0 0 0 -5.7006 3.5124 -1.2734 H 0 0 0 0 0 0 -6.3387 4.8453 -2.2271 H 0 0 0 0 0 0 -5.1676 3.7506 -2.9317 H 0 0 0 0 0 0 2.0115 -3.6105 2.1186 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC04001398 > 10_S_13_9_12_11 > 24.8882 > 8.73757e-05 > 1 > 10_S_13_9_12_11 > 10_S_13_9_12_11 > ZINC04001398-541 $$$$ ZINC04027592 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 6.1246 -3.9111 4.8955 C 0 0 0 0 0 0 4.8578 -3.3031 4.2720 C 0 0 0 0 0 0 3.8916 -2.7178 5.3018 C 0 0 0 0 0 0 4.1217 -2.7479 6.5112 O 0 0 0 0 0 0 2.8033 -2.1925 4.7233 O 0 0 0 0 0 0 1.7853 -1.5852 5.5143 C 0 0 2 0 0 0 2.1935 -1.2318 6.4629 H 0 0 0 0 0 0 0.6575 -2.6243 5.7302 C 0 0 0 0 0 0 -0.4222 -2.3456 4.6645 C 0 0 0 0 0 0 0.1769 -1.2240 3.8105 C 0 0 2 0 0 0 0.8445 -1.7443 3.1190 H 0 0 0 0 0 0 1.1038 -0.4270 4.7428 C 0 0 2 0 0 0 2.0450 0.4943 3.9036 C 0 0 0 0 0 0 1.4901 0.8490 2.4960 C 0 0 0 0 0 0 -0.0537 0.9561 2.4762 C 0 0 2 0 0 0 -0.2851 1.6697 3.2642 H 0 0 0 0 0 0 -0.7286 -0.3814 2.8810 C 0 0 2 0 0 0 -0.8344 -0.9843 1.9770 H 0 0 0 0 0 0 -2.1683 -0.0999 3.3651 C 0 0 0 0 0 0 -2.8548 1.0176 2.5419 C 0 0 0 0 0 0 -2.2098 1.1988 1.1716 C 0 0 0 0 0 0 -2.8979 0.9516 0.0390 C 0 0 0 0 0 0 -2.3008 1.0362 -1.3184 C 0 0 0 0 0 0 -2.9467 0.8725 -2.4011 N 0 0 0 0 0 0 -4.3093 0.6081 -2.1817 O 0 0 0 0 0 0 -4.9541 0.4105 -3.4392 C 0 0 0 0 0 0 -6.4535 0.0999 -3.2944 C 0 0 0 0 0 0 -6.9401 -0.0152 -2.1458 O 0 0 0 0 0 0 -0.8108 1.3300 -1.3928 C 0 0 0 0 0 0 -0.0535 0.9800 -0.0970 C 0 0 0 0 0 0 -0.7107 1.5495 1.1865 C 0 0 2 0 0 0 -0.5639 3.0871 1.2064 C 0 0 0 0 0 0 0.3355 0.4312 5.7838 C 0 0 0 0 0 0 6.6866 -3.1626 5.4553 H 0 0 0 0 0 0 5.8759 -4.7228 5.5803 H 0 0 0 0 0 0 6.7811 -4.3141 4.1249 H 0 0 0 0 0 0 4.3254 -4.0619 3.6986 H 0 0 0 0 0 0 5.1306 -2.5126 3.5730 H 0 0 0 0 0 0 0.2276 -2.5022 6.7247 H 0 0 0 0 0 0 1.0291 -3.6480 5.6744 H 0 0 0 0 0 0 -1.3473 -2.0301 5.1466 H 0 0 0 0 0 0 -0.6483 -3.2281 4.0651 H 0 0 0 0 0 0 3.0309 0.0505 3.7715 H 0 0 0 0 0 0 2.2334 1.4168 4.4537 H 0 0 0 0 0 0 1.8037 0.0805 1.7886 H 0 0 0 0 0 0 1.9461 1.7776 2.1532 H 0 0 0 0 0 0 -2.7514 -1.0183 3.2847 H 0 0 0 0 0 0 -2.1818 0.1764 4.4188 H 0 0 0 0 0 0 -2.7743 1.9675 3.0711 H 0 0 0 0 0 0 -3.9227 0.8153 2.4448 H 0 0 0 0 0 0 -3.9396 0.6658 0.0855 H 0 0 0 0 0 0 -4.8558 1.3019 -4.0587 H 0 0 0 0 0 0 -4.4942 -0.4200 -3.9745 H 0 0 0 0 0 0 -0.6863 2.3855 -1.6323 H 0 0 0 0 0 0 -0.3812 0.7756 -2.2278 H 0 0 0 0 0 0 -0.0049 -0.1072 -0.0226 H 0 0 0 0 0 0 0.9785 1.3190 -0.1864 H 0 0 0 0 0 0 -1.0686 3.5520 0.3594 H 0 0 0 0 0 0 -1.0045 3.5202 2.1048 H 0 0 0 0 0 0 0.4813 3.3934 1.1726 H 0 0 0 0 0 0 -0.2078 1.2608 5.3397 H 0 0 0 0 0 0 -0.3922 -0.1501 6.3487 H 0 0 0 0 0 0 1.0248 0.8639 6.5092 H 0 0 0 0 0 0 -7.0983 -0.0239 -4.3603 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 31 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 64 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 M CHG 1 64 -1 M END > ZINC04027592 > 6_R_5_12_8_7 > 10_S_12_17_9_11 > 12_S_6_10_13_33 > 15_R_31_17_14_16 > 17_S_10_15_19_18 > 31_R_21_15_30_32 > 69.9019 > 5.8013e-05 > 1 > 6_R_5_12_8_7 > 10_S_12_17_9_11 > 12_S_6_10_13_33 > 15_R_31_17_14_16 > 17_S_10_15_19_18 > 31_R_21_15_30_32 > 6_R_5_12_8_7 > 10_S_12_17_9_11 > 12_S_6_10_13_33 > 15_R_31_17_14_16 > 17_S_10_15_19_18 > 31_R_21_15_30_32 > ZINC04027592-542 $$$$ ZINC04041441 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.0631 1.4365 1.0279 C 0 0 0 0 0 0 -0.2188 1.0395 -0.1917 C 0 0 1 0 0 0 -0.2095 -0.0499 -0.2569 H 0 0 0 0 0 0 -0.8335 1.5633 -1.5072 C 0 0 0 0 0 0 -0.0433 1.1247 -2.7584 C 0 0 0 0 0 0 1.4508 1.2111 -2.5774 C 0 0 0 0 0 0 1.9990 1.3859 -1.3315 C 0 0 0 0 0 0 3.7329 1.4355 -1.3854 S 0 0 0 0 0 0 3.7357 1.2152 -3.1218 C 0 0 0 0 0 0 2.4456 1.0974 -3.6139 C 0 0 0 0 0 0 2.1530 0.8602 -5.0819 C 0 0 0 0 0 0 3.1073 0.8117 -5.8996 O 0 0 0 0 0 0 4.8494 1.1642 -3.8919 N 0 0 0 0 0 0 6.1477 1.0610 -3.5807 C 0 0 0 0 0 0 6.6142 1.1402 -2.4420 O 0 0 0 0 0 0 7.0634 0.9220 -4.7675 C 0 0 0 0 0 0 6.5929 0.4024 -5.9936 C 0 0 0 0 0 0 7.4446 0.2812 -7.1167 C 0 0 0 0 0 0 8.8143 0.6368 -6.9793 C 0 0 0 0 0 0 9.3006 1.1545 -5.7561 C 0 0 0 0 0 0 8.4182 1.2920 -4.6576 C 0 0 0 0 0 0 10.6387 1.4925 -5.7032 O 0 0 0 0 0 0 11.1460 2.0464 -4.4991 C 0 0 0 0 0 0 9.7191 0.5335 -8.0141 O 0 0 0 0 0 0 9.7277 -0.6937 -8.7280 C 0 0 0 0 0 0 6.9863 -0.1598 -8.3431 O 0 0 0 0 0 0 5.5785 -0.2322 -8.5484 C 0 0 0 0 0 0 1.2438 1.5081 -0.0505 C 0 0 0 0 0 0 -1.1199 2.5202 1.1346 H 0 0 0 0 0 0 -2.0810 1.0562 0.9402 H 0 0 0 0 0 0 -0.6376 1.0319 1.9466 H 0 0 0 0 0 0 -1.8734 1.2522 -1.6072 H 0 0 0 0 0 0 -0.8418 2.6535 -1.4737 H 0 0 0 0 0 0 -0.3614 1.7341 -3.6049 H 0 0 0 0 0 0 -0.3085 0.0992 -3.0172 H 0 0 0 0 0 0 4.5957 1.0888 -4.8807 H 0 0 0 0 0 0 5.5576 0.1038 -6.0683 H 0 0 0 0 0 0 8.7571 1.6789 -3.7089 H 0 0 0 0 0 0 12.2037 2.2752 -4.6271 H 0 0 0 0 0 0 10.6365 2.9761 -4.2420 H 0 0 0 0 0 0 11.0590 1.3434 -3.6695 H 0 0 0 0 0 0 9.4212 -1.5389 -8.1092 H 0 0 0 0 0 0 9.0800 -0.6400 -9.6030 H 0 0 0 0 0 0 10.7384 -0.8939 -9.0825 H 0 0 0 0 0 0 5.0828 0.7093 -8.3046 H 0 0 0 0 0 0 5.3777 -0.4447 -9.5979 H 0 0 0 0 0 0 5.1291 -1.0343 -7.9613 H 0 0 0 0 0 0 1.2688 2.5524 0.2620 H 0 0 0 0 0 0 1.7459 0.9393 0.7326 H 0 0 0 0 0 0 0.9777 0.7020 -5.4768 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 50 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M CHG 1 50 -1 M END > ZINC04041441 > 2_S_28_4_1_3 > 20.3321 > 9.32577e-05 > 1 > 2_S_28_4_1_3 > 2_S_28_4_1_3 > ZINC04041441-543 $$$$ ZINC04065288 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.0443 2.6693 -2.8519 C 0 0 0 0 0 0 2.9406 1.7256 -3.3370 C 0 0 0 0 0 0 1.6832 2.2490 -2.9521 O 0 0 0 0 0 0 0.5575 1.5821 -3.2850 C 0 0 0 0 0 0 0.5922 0.4846 -3.8473 O 0 0 0 0 0 0 -0.6650 2.2967 -2.8961 C 0 0 0 0 0 0 -0.8176 3.0264 -1.6613 C 0 0 0 0 0 0 -2.0687 3.5677 -1.5208 C 0 0 0 0 0 0 -3.0902 3.1986 -2.8731 S 0 0 0 0 0 0 -1.8115 2.3297 -3.6778 C 0 0 0 0 0 0 -2.0740 1.8061 -4.9021 N 0 0 0 0 0 0 -1.4242 2.0782 -6.0401 C 0 0 0 0 0 0 -0.3712 2.7273 -6.0592 O 0 0 0 0 0 0 -1.9154 1.4353 -7.3208 C 0 0 0 0 0 0 -0.9153 1.0045 -8.2287 C 0 0 0 0 0 0 -1.2369 0.4743 -9.4910 C 0 0 0 0 0 0 -2.5807 0.3804 -9.8826 C 0 0 0 0 0 0 -3.5902 0.8060 -9.0018 C 0 0 0 0 0 0 -3.2896 1.3193 -7.7184 C 0 0 0 0 0 0 -4.4681 1.7139 -6.8667 C 0 0 0 0 0 0 -4.4880 1.3799 -5.6617 O 0 0 0 0 0 0 -2.5602 4.3730 -0.3642 C 0 0 0 0 0 0 -1.4171 4.8194 0.5711 C 0 0 2 0 0 0 -0.9009 5.6473 0.0821 H 0 0 0 0 0 0 -0.3822 3.6886 0.7539 C 0 0 0 0 0 0 0.2215 3.2157 -0.5841 C 0 0 0 0 0 0 -1.9516 5.3235 1.9195 C 0 0 0 0 0 0 4.0225 2.7718 -1.7669 H 0 0 0 0 0 0 5.0271 2.2943 -3.1363 H 0 0 0 0 0 0 3.9246 3.6618 -3.2872 H 0 0 0 0 0 0 3.0766 0.7318 -2.9081 H 0 0 0 0 0 0 2.9799 1.6246 -4.4229 H 0 0 0 0 0 0 -3.0491 1.4960 -5.0817 H 0 0 0 0 0 0 0.1250 1.0953 -7.9507 H 0 0 0 0 0 0 -0.4522 0.1559 -10.1601 H 0 0 0 0 0 0 -2.8431 -0.0126 -10.8529 H 0 0 0 0 0 0 -4.6275 0.7379 -9.2995 H 0 0 0 0 0 0 -3.1124 5.2417 -0.7247 H 0 0 0 0 0 0 -3.2762 3.7658 0.1908 H 0 0 0 0 0 0 -0.8763 2.8410 1.2312 H 0 0 0 0 0 0 0.4170 3.9978 1.4277 H 0 0 0 0 0 0 0.7757 2.2922 -0.4151 H 0 0 0 0 0 0 0.9518 3.9518 -0.9217 H 0 0 0 0 0 0 -2.4686 4.5317 2.4626 H 0 0 0 0 0 0 -1.1427 5.6894 2.5521 H 0 0 0 0 0 0 -2.6559 6.1439 1.7779 H 0 0 0 0 0 0 -5.4248 2.3029 -7.4120 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M CHG 1 47 -1 M END > ZINC04065288 > 23_S_22_25_27_24 > 7.55321 > 9.55116e-05 > 1 > 23_S_22_25_27_24 > 23_S_22_25_27_24 > ZINC04065288-544 $$$$ ZINC04076929 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.7248 0.1547 -3.8657 C 0 0 0 0 0 0 4.0831 -1.2902 -3.5070 C 0 0 0 0 0 0 3.1632 -1.7600 -2.5383 O 0 0 0 0 0 0 3.3081 -2.9880 -2.0107 C 0 0 0 0 0 0 4.2225 -3.7376 -2.3527 O 0 0 0 0 0 0 2.2786 -3.2964 -1.0281 C 0 0 0 0 0 0 1.4081 -2.4480 -0.2902 C 0 0 0 0 0 0 0.5668 -3.0949 0.4821 N 0 0 0 0 0 0 0.8925 -4.4174 0.2864 N 0 0 0 0 0 0 1.9404 -4.5727 -0.6393 C 0 0 0 0 0 0 2.3737 -5.7986 -0.9654 N 0 0 0 0 0 0 1.8190 -6.8725 -0.4084 C 0 0 0 0 0 0 0.7438 -6.7792 0.5347 C 0 0 0 0 0 0 0.3121 -5.5042 0.8693 C 0 0 0 0 0 0 -0.8169 -5.2627 1.8662 C 0 0 0 0 0 0 0.1031 -8.0327 1.1410 C 0 0 0 0 0 0 0.7764 -8.4835 2.4546 C 0 0 0 0 0 0 0.1263 -9.7333 3.0560 C 0 0 0 0 0 0 -0.8006 -10.2848 2.4227 O 0 0 0 0 0 0 2.3729 -8.2228 -0.8204 C 0 0 0 0 0 0 1.3722 -0.9834 -0.2815 C 0 0 0 0 0 0 2.5284 -0.2430 0.0375 C 0 0 0 0 0 0 2.4907 1.1637 0.0375 C 0 0 0 0 0 0 1.2946 1.8377 -0.2766 C 0 0 0 0 0 0 0.1213 1.1066 -0.5907 C 0 0 0 0 0 0 0.1764 -0.3015 -0.5862 C 0 0 0 0 0 0 -1.0894 1.6833 -0.9077 O 0 0 0 0 0 0 -1.1865 3.0989 -0.8735 C 0 0 0 0 0 0 3.7679 0.7962 -2.9852 H 0 0 0 0 0 0 4.4143 0.5538 -4.6091 H 0 0 0 0 0 0 2.7157 0.2153 -4.2738 H 0 0 0 0 0 0 5.0984 -1.3395 -3.1106 H 0 0 0 0 0 0 4.0427 -1.9250 -4.3932 H 0 0 0 0 0 0 -0.7696 -5.9668 2.6958 H 0 0 0 0 0 0 -0.7799 -4.2655 2.3035 H 0 0 0 0 0 0 -1.7800 -5.3816 1.3712 H 0 0 0 0 0 0 -0.9605 -7.8659 1.3142 H 0 0 0 0 0 0 0.1271 -8.8525 0.4230 H 0 0 0 0 0 0 1.8297 -8.7056 2.2928 H 0 0 0 0 0 0 0.7330 -7.6949 3.2038 H 0 0 0 0 0 0 2.6367 -8.8152 0.0553 H 0 0 0 0 0 0 1.6343 -8.7738 -1.4020 H 0 0 0 0 0 0 3.2696 -8.1111 -1.4302 H 0 0 0 0 0 0 3.4443 -0.7637 0.2771 H 0 0 0 0 0 0 3.3807 1.7250 0.2800 H 0 0 0 0 0 0 1.3027 2.9163 -0.2669 H 0 0 0 0 0 0 -0.7096 -0.8739 -0.8191 H 0 0 0 0 0 0 -0.5196 3.5613 -1.6023 H 0 0 0 0 0 0 -2.2049 3.3950 -1.1245 H 0 0 0 0 0 0 -0.9650 3.4896 0.1205 H 0 0 0 0 0 0 0.5819 -10.1161 4.1536 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC04076929 > -18.1484 > 7.71941e-05 > 1 > ZINC04076929-545 $$$$ ZINC04084498 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -2.5314 2.6521 5.9864 C 0 0 0 0 0 0 -2.6378 2.6945 4.4721 C 0 0 0 0 0 0 -3.7187 3.3846 3.8835 C 0 0 0 0 0 0 -3.8529 3.4377 2.4846 C 0 0 0 0 0 0 -2.9108 2.7908 1.6658 C 0 0 0 0 0 0 -1.8327 2.0890 2.2391 C 0 0 0 0 0 0 -1.6778 2.0535 3.6477 C 0 0 0 0 0 0 -0.4914 1.3207 4.2584 C 0 0 0 0 0 0 -0.9444 1.4608 1.4023 O 0 0 0 0 0 0 -1.0043 0.0917 1.2958 C 0 0 0 0 0 0 -2.2310 -0.6042 1.2184 C 0 0 0 0 0 0 -2.2463 -2.0083 1.1143 C 0 0 0 0 0 0 -1.0396 -2.7387 1.0900 C 0 0 0 0 0 0 0.1886 -2.0376 1.1417 C 0 0 0 0 0 0 0.2013 -0.6335 1.2443 C 0 0 0 0 0 0 -1.1333 -4.1511 0.9720 N 0 0 0 0 0 0 -0.2214 -5.0980 1.2566 C 0 0 0 0 0 0 0.8803 -4.8599 1.7525 O 0 0 0 0 0 0 -0.6898 -6.5468 0.9878 C 0 0 2 0 0 0 -1.7451 -6.5606 1.2627 H 0 0 0 0 0 0 -0.0173 -7.5927 1.9052 C 0 0 0 0 0 0 0.2265 -8.8190 1.0285 C 0 0 0 0 0 0 0.4971 -8.2606 -0.3827 C 0 0 1 0 0 0 -0.5440 -7.0766 -0.4905 C 0 0 0 0 0 0 -1.9539 -7.5665 -0.9283 C 0 0 0 0 0 0 -0.1335 -6.0080 -1.5438 C 0 0 0 0 0 0 1.9667 -7.7734 -0.4562 C 0 0 0 0 0 0 0.3371 -9.3636 -1.4724 C 0 0 0 0 0 0 0.0811 -10.5316 -1.1018 O 0 0 0 0 0 0 -2.3886 1.6283 6.3333 H 0 0 0 0 0 0 -1.6894 3.2562 6.3248 H 0 0 0 0 0 0 -3.4342 3.0382 6.4600 H 0 0 0 0 0 0 -4.4525 3.8793 4.5032 H 0 0 0 0 0 0 -4.6804 3.9697 2.0390 H 0 0 0 0 0 0 -3.0143 2.8233 0.5913 H 0 0 0 0 0 0 -0.7665 0.2915 4.4895 H 0 0 0 0 0 0 0.3543 1.2984 3.5715 H 0 0 0 0 0 0 -0.1406 1.8013 5.1704 H 0 0 0 0 0 0 -3.1656 -0.0644 1.2430 H 0 0 0 0 0 0 -3.1960 -2.5196 1.0615 H 0 0 0 0 0 0 1.1337 -2.5581 1.0948 H 0 0 0 0 0 0 1.1445 -0.1098 1.2857 H 0 0 0 0 0 0 -2.0071 -4.5134 0.6274 H 0 0 0 0 0 0 0.9400 -7.2480 2.2964 H 0 0 0 0 0 0 -0.6388 -7.8405 2.7652 H 0 0 0 0 0 0 -0.6668 -9.4455 1.0276 H 0 0 0 0 0 0 1.0438 -9.4412 1.3937 H 0 0 0 0 0 0 -2.6931 -6.7676 -0.8849 H 0 0 0 0 0 0 -1.9509 -7.9332 -1.9563 H 0 0 0 0 0 0 -2.3110 -8.3848 -0.3024 H 0 0 0 0 0 0 0.8082 -5.5165 -1.3008 H 0 0 0 0 0 0 -0.0038 -6.4653 -2.5258 H 0 0 0 0 0 0 -0.8887 -5.2309 -1.6541 H 0 0 0 0 0 0 2.1686 -6.9586 0.2371 H 0 0 0 0 0 0 2.6534 -8.5875 -0.2242 H 0 0 0 0 0 0 2.2229 -7.4283 -1.4584 H 0 0 0 0 0 0 0.4918 -9.0205 -2.6658 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC04084498 > 19_R_17_24_21_20 > 23_R_28_24_22_27 > 40.9424 > 8.68196e-05 > 1 > 19_R_17_24_21_20 > 23_R_28_24_22_27 > 19_R_17_24_21_20 > 23_R_28_24_22_27 > ZINC04084498-546 $$$$ ZINC04084503 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 15.0918 0.5498 1.2619 C 0 0 0 0 0 0 13.9037 0.6920 2.1966 C 0 0 0 0 0 0 13.7029 -0.2740 3.2051 C 0 0 0 0 0 0 12.6085 -0.1693 4.0824 C 0 0 0 0 0 0 11.7074 0.9025 3.9545 C 0 0 0 0 0 0 11.8933 1.8718 2.9476 C 0 0 0 0 0 0 12.9975 1.7741 2.0666 C 0 0 0 0 0 0 13.2018 2.8200 0.9806 C 0 0 0 0 0 0 11.0065 2.9129 2.8379 O 0 0 0 0 0 0 9.7173 2.6136 2.4769 C 0 0 0 0 0 0 8.6556 3.0810 3.2737 C 0 0 0 0 0 0 7.3230 2.7955 2.9195 C 0 0 0 0 0 0 7.0333 2.0384 1.7644 C 0 0 0 0 0 0 8.1029 1.5832 0.9560 C 0 0 0 0 0 0 9.4349 1.8702 1.3118 C 0 0 0 0 0 0 5.6624 1.8041 1.4742 N 0 0 0 0 0 0 5.0873 0.9456 0.6145 C 0 0 0 0 0 0 5.7053 0.1937 -0.1416 O 0 0 0 0 0 0 3.5480 0.9739 0.6202 C 0 0 1 0 0 0 3.2697 1.9644 0.9831 H 0 0 0 0 0 0 2.8927 0.8381 -0.7645 C 0 0 0 0 0 0 1.4918 0.2496 -0.5092 C 0 0 0 0 0 0 1.3293 0.0702 1.0261 C 0 0 2 0 0 0 2.8230 -0.0783 1.5108 C 0 0 0 0 0 0 3.0343 0.2005 3.0211 C 0 0 0 0 0 0 3.3584 -1.5157 1.2459 C 0 0 0 0 0 0 0.4384 -1.1591 1.3409 C 0 0 0 0 0 0 0.6290 1.3350 1.6330 C 0 0 0 0 0 0 0.8136 2.4449 1.0832 O 0 0 0 0 0 0 14.7575 0.4887 0.2260 H 0 0 0 0 0 0 15.7607 1.4046 1.3625 H 0 0 0 0 0 0 15.6652 -0.3513 1.4803 H 0 0 0 0 0 0 14.3863 -1.1040 3.3113 H 0 0 0 0 0 0 12.4563 -0.9120 4.8516 H 0 0 0 0 0 0 10.8644 0.9814 4.6251 H 0 0 0 0 0 0 14.1847 3.2807 1.0757 H 0 0 0 0 0 0 13.1263 2.3599 -0.0044 H 0 0 0 0 0 0 12.4617 3.6184 1.0273 H 0 0 0 0 0 0 8.8655 3.6597 4.1606 H 0 0 0 0 0 0 6.5226 3.1612 3.5465 H 0 0 0 0 0 0 7.9274 1.0173 0.0541 H 0 0 0 0 0 0 10.2411 1.5157 0.6871 H 0 0 0 0 0 0 4.9918 2.3149 2.0291 H 0 0 0 0 0 0 3.4616 0.1836 -1.4253 H 0 0 0 0 0 0 2.8205 1.8127 -1.2477 H 0 0 0 0 0 0 1.4035 -0.7075 -1.0216 H 0 0 0 0 0 0 0.7146 0.8892 -0.9313 H 0 0 0 0 0 0 2.3905 -0.4369 3.6276 H 0 0 0 0 0 0 4.0639 0.0176 3.3271 H 0 0 0 0 0 0 2.7976 1.2319 3.2851 H 0 0 0 0 0 0 3.2531 -1.8064 0.2010 H 0 0 0 0 0 0 4.4141 -1.6101 1.4991 H 0 0 0 0 0 0 2.8347 -2.2564 1.8495 H 0 0 0 0 0 0 -0.6012 -0.9586 1.0788 H 0 0 0 0 0 0 0.7411 -2.0485 0.7918 H 0 0 0 0 0 0 0.4598 -1.3936 2.4052 H 0 0 0 0 0 0 -0.0575 1.1783 2.6679 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC04084503 > 19_S_17_24_21_20 > 23_S_28_24_22_27 > 31.4589 > 8.59533e-05 > 1 > 19_S_17_24_21_20 > 23_S_28_24_22_27 > 19_S_17_24_21_20 > 23_S_28_24_22_27 > ZINC04084503-547 $$$$ ZINC04090732 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -2.1240 0.1546 1.3376 C 0 0 0 0 0 0 -0.6334 0.5473 1.2912 C 0 0 0 0 0 0 0.0132 0.2888 -0.0891 C 0 0 0 0 0 0 -0.4767 1.2634 -1.1767 C 0 0 1 0 0 0 -1.5503 1.1159 -1.2886 H 0 0 0 0 0 0 -0.2547 2.6940 -0.6509 C 0 0 0 0 0 0 -0.9333 2.8831 0.7114 C 0 0 0 0 0 0 -0.4651 1.9184 1.6547 O 0 0 0 0 0 0 0.1550 0.9670 -2.5686 C 0 0 1 0 0 0 0.1161 -0.1127 -2.7205 H 0 0 0 0 0 0 -0.6484 1.5796 -3.7578 C 0 0 0 0 0 0 -0.4607 3.0833 -4.0195 C 0 0 0 0 0 0 0.6995 3.5546 -3.9493 O 0 0 0 0 0 0 1.5552 1.3726 -2.6288 N 0 0 0 0 0 0 2.6491 0.6419 -2.4049 C 0 0 0 0 0 0 2.6128 -0.5287 -2.0189 O 0 0 0 0 0 0 3.8539 1.4031 -2.6799 C 0 0 0 0 0 0 5.0685 0.8554 -2.4761 C 0 0 0 0 0 0 6.3722 1.5010 -2.7118 C 0 0 0 0 0 0 6.4878 2.8118 -3.2291 C 0 0 0 0 0 0 7.7557 3.3875 -3.4340 C 0 0 0 0 0 0 8.9146 2.6566 -3.1219 C 0 0 0 0 0 0 8.8283 1.3506 -2.6051 C 0 0 0 0 0 0 7.5471 0.7803 -2.4029 C 0 0 0 0 0 0 10.0229 0.7153 -2.3299 O 0 0 0 0 0 0 9.9659 -0.6035 -1.8063 C 0 0 0 0 0 0 10.1493 3.1962 -3.3128 O 0 0 0 0 0 0 0.1242 -0.2379 2.3716 C 0 0 0 0 0 0 -2.2523 -0.9109 1.1473 H 0 0 0 0 0 0 -2.5527 0.3703 2.3163 H 0 0 0 0 0 0 -2.7234 0.6844 0.5993 H 0 0 0 0 0 0 -0.1609 -0.7414 -0.4007 H 0 0 0 0 0 0 1.0937 0.3925 0.0093 H 0 0 0 0 0 0 0.8107 2.9051 -0.5576 H 0 0 0 0 0 0 -0.6538 3.4313 -1.3461 H 0 0 0 0 0 0 -0.7098 3.8778 1.0969 H 0 0 0 0 0 0 -2.0174 2.8318 0.6122 H 0 0 0 0 0 0 -0.3507 1.0799 -4.6788 H 0 0 0 0 0 0 -1.7121 1.3742 -3.6404 H 0 0 0 0 0 0 1.6460 2.3162 -3.0215 H 0 0 0 0 0 0 3.7537 2.4125 -3.0506 H 0 0 0 0 0 0 5.1084 -0.1595 -2.1040 H 0 0 0 0 0 0 5.6128 3.3933 -3.4780 H 0 0 0 0 0 0 7.8367 4.3888 -3.8303 H 0 0 0 0 0 0 7.4403 -0.2176 -2.0079 H 0 0 0 0 0 0 9.4458 -0.6297 -0.8477 H 0 0 0 0 0 0 9.4772 -1.2876 -2.5016 H 0 0 0 0 0 0 10.9788 -0.9702 -1.6412 H 0 0 0 0 0 0 10.7875 2.5498 -3.0443 H 0 0 0 0 0 0 1.1754 0.0506 2.3999 H 0 0 0 0 0 0 -0.2917 -0.0487 3.3612 H 0 0 0 0 0 0 0.0802 -1.3114 2.1876 H 0 0 0 0 0 0 -1.4904 3.7369 -4.2846 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 53 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC04090732 > 4_R_9_3_6_5 > 9_R_14_4_11_10 > -38.3475 > 5.79244e-05 > 1 > 4_R_9_3_6_5 > 9_R_14_4_11_10 > 4_R_9_3_6_5 > 9_R_14_4_11_10 > ZINC04090732-548 $$$$ ZINC04143447 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.3554 5.9407 -0.1697 C 0 0 0 0 0 0 2.5726 5.2488 -0.1117 C 0 0 0 0 0 0 2.6170 3.8373 -0.0630 C 0 0 0 0 0 0 3.8248 3.0917 -0.0032 C 0 0 0 0 0 0 3.7747 1.6898 0.0901 C 0 0 0 0 0 0 2.5412 1.0239 0.1046 C 0 0 0 0 0 0 1.3168 1.7234 0.0291 C 0 0 0 0 0 0 1.3749 3.1346 -0.0501 C 0 0 0 0 0 0 0.1307 3.8094 -0.1114 C 0 0 0 0 0 0 0.1522 5.2215 -0.1737 C 0 0 0 0 0 0 -1.1781 3.0582 -0.1062 C 0 0 0 0 0 0 -2.2254 3.7057 -0.1849 O 0 0 0 0 0 0 -1.1513 1.7012 -0.0231 N 0 0 0 0 0 0 0.0017 0.9835 0.0394 C 0 0 0 0 0 0 0.0248 -0.2488 0.0954 O 0 0 0 0 0 0 -2.4393 0.9704 0.0141 C 0 0 0 0 0 0 -2.9460 0.7755 1.4566 C 0 0 0 0 0 0 -4.2786 0.0173 1.5139 C 0 0 0 0 0 0 -4.7775 -0.1791 2.9539 C 0 0 0 0 0 0 -6.1157 -0.9414 3.0231 C 0 0 0 0 0 0 -6.6180 -1.1444 4.4555 C 0 0 0 0 0 0 -5.9312 -0.6939 5.3990 O 0 0 0 0 0 0 5.0345 3.6979 -0.0466 N 0 0 0 0 0 0 5.5057 4.3184 -1.2857 C 0 0 0 0 0 0 6.3874 5.5476 -1.0080 C 0 0 0 0 0 0 7.5384 5.1990 -0.0548 C 0 0 0 0 0 0 6.9742 4.5722 1.2273 C 0 0 0 0 0 0 6.0910 3.3560 0.9060 C 0 0 0 0 0 0 1.3444 7.0205 -0.2052 H 0 0 0 0 0 0 3.4914 5.8144 -0.0932 H 0 0 0 0 0 0 4.6853 1.1112 0.1344 H 0 0 0 0 0 0 2.5349 -0.0552 0.1715 H 0 0 0 0 0 0 -0.7807 5.7673 -0.2159 H 0 0 0 0 0 0 -3.2023 1.4876 -0.5709 H 0 0 0 0 0 0 -2.3528 -0.0024 -0.4739 H 0 0 0 0 0 0 -2.2035 0.2296 2.0409 H 0 0 0 0 0 0 -3.0696 1.7452 1.9415 H 0 0 0 0 0 0 -5.0343 0.5584 0.9433 H 0 0 0 0 0 0 -4.1675 -0.9574 1.0374 H 0 0 0 0 0 0 -4.0300 -0.7211 3.5353 H 0 0 0 0 0 0 -4.8953 0.7897 3.4419 H 0 0 0 0 0 0 -6.8882 -0.4050 2.4737 H 0 0 0 0 0 0 -6.0180 -1.9242 2.5639 H 0 0 0 0 0 0 6.0724 3.5764 -1.8499 H 0 0 0 0 0 0 4.6618 4.6016 -1.9167 H 0 0 0 0 0 0 5.7806 6.3416 -0.5715 H 0 0 0 0 0 0 6.7815 5.9414 -1.9452 H 0 0 0 0 0 0 8.1179 6.0913 0.1826 H 0 0 0 0 0 0 8.2192 4.4981 -0.5390 H 0 0 0 0 0 0 6.3848 5.3129 1.7697 H 0 0 0 0 0 0 7.7867 4.2770 1.8919 H 0 0 0 0 0 0 5.6499 2.9726 1.8279 H 0 0 0 0 0 0 6.6998 2.5522 0.4896 H 0 0 0 0 0 0 -7.6991 -1.7581 4.5751 O 0 5 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC04143447 > 27.1929 > 4.63495e-05 > 1 > ZINC04143447-549 $$$$ ZINC04222649 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.3805 10.9279 -0.1480 C 0 0 0 0 0 0 4.4460 9.8691 0.4119 C 0 0 0 0 0 0 3.4506 10.2663 1.3250 C 0 0 0 0 0 0 2.5468 9.3283 1.8715 C 0 0 0 0 0 0 2.6383 7.9743 1.4746 C 0 0 0 0 0 0 3.6381 7.5602 0.5551 C 0 0 0 0 0 0 4.5554 8.5085 0.0349 C 0 0 0 0 0 0 5.6434 8.0701 -0.9343 C 0 0 0 0 0 0 5.9954 6.5866 -0.8111 C 0 0 0 0 0 0 4.7460 5.6968 -0.9286 C 0 0 2 0 0 0 4.2934 5.9190 -1.8972 H 0 0 0 0 0 0 3.7126 6.0865 0.1587 C 0 0 0 0 0 0 5.0877 4.1763 -0.8895 C 0 0 2 0 0 0 5.5204 3.9491 0.0859 H 0 0 0 0 0 0 6.1347 3.7604 -1.9455 C 0 0 0 0 0 0 3.8265 3.3068 -1.0512 C 0 0 0 0 0 0 3.3826 3.0853 -2.1765 O 0 0 0 0 0 0 3.2868 2.8352 0.0862 N 0 0 0 0 0 0 2.1076 2.0637 0.2593 C 0 0 0 0 0 0 1.4476 2.1549 1.5036 C 0 0 0 0 0 0 0.2818 1.4045 1.7502 C 0 0 0 0 0 0 -0.2284 0.5472 0.7573 C 0 0 0 0 0 0 0.4311 0.4395 -0.4817 C 0 0 0 0 0 0 1.5963 1.1906 -0.7308 C 0 0 0 0 0 0 1.6514 6.9638 2.0526 C 0 0 0 0 0 0 1.5593 9.6720 2.7688 O 0 0 0 0 0 0 1.6537 10.9261 3.4443 C 0 0 0 0 0 0 0.6686 11.0229 4.6167 C 0 0 0 0 0 0 0.1490 9.9710 5.0547 O 0 0 0 0 0 0 6.3818 10.8059 0.2646 H 0 0 0 0 0 0 5.4348 10.8600 -1.2345 H 0 0 0 0 0 0 5.0361 11.9320 0.1015 H 0 0 0 0 0 0 3.3835 11.3076 1.5990 H 0 0 0 0 0 0 5.3018 8.2902 -1.9463 H 0 0 0 0 0 0 6.5509 8.6508 -0.7728 H 0 0 0 0 0 0 6.4814 6.4087 0.1492 H 0 0 0 0 0 0 6.7264 6.3488 -1.5825 H 0 0 0 0 0 0 2.7193 5.7641 -0.1565 H 0 0 0 0 0 0 3.9464 5.5457 1.0756 H 0 0 0 0 0 0 7.1306 4.1195 -1.6891 H 0 0 0 0 0 0 6.2044 2.6751 -2.0322 H 0 0 0 0 0 0 5.8759 4.1492 -2.9313 H 0 0 0 0 0 0 3.7184 3.1648 0.9341 H 0 0 0 0 0 0 1.8190 2.8125 2.2766 H 0 0 0 0 0 0 -0.2238 1.4920 2.7011 H 0 0 0 0 0 0 -1.1252 -0.0253 0.9454 H 0 0 0 0 0 0 0.0435 -0.2182 -1.2457 H 0 0 0 0 0 0 2.0860 1.0822 -1.6872 H 0 0 0 0 0 0 2.1742 6.1134 2.4866 H 0 0 0 0 0 0 1.0318 7.3833 2.8460 H 0 0 0 0 0 0 0.9789 6.6062 1.2738 H 0 0 0 0 0 0 2.6563 11.0710 3.8479 H 0 0 0 0 0 0 1.4424 11.7393 2.7496 H 0 0 0 0 0 0 0.4664 12.1689 5.0778 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC04222649 > 10_R_13_12_9_11 > 13_S_16_10_15_14 > 22.9802 > 8.4099e-05 > 1 > 10_R_13_12_9_11 > 13_S_16_10_15_14 > 10_R_13_12_9_11 > 13_S_16_10_15_14 > ZINC04222649-550 $$$$ ZINC04226490 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -7.2257 3.6632 -2.2951 C 0 0 0 0 0 0 -6.1714 2.9450 -1.4763 C 0 0 0 0 0 0 -6.3659 1.6374 -0.9891 C 0 0 0 0 0 0 -5.3530 1.0068 -0.2311 C 0 0 0 0 0 0 -4.1570 1.7310 0.0209 C 0 0 0 0 0 0 -3.0952 1.1792 0.7703 C 0 0 0 0 0 0 -1.9192 1.9176 1.0080 C 0 0 0 0 0 0 -1.7918 3.2223 0.4939 C 0 0 0 0 0 0 -2.8392 3.7973 -0.2610 C 0 0 0 0 0 0 -4.0127 3.0493 -0.4921 C 0 0 0 0 0 0 -0.8078 1.3098 1.8082 C 0 0 0 0 0 0 -0.9742 0.1506 2.2432 O 0 0 0 0 0 0 -5.5131 -0.2466 0.2525 N 0 0 0 0 0 0 -6.5750 -1.2216 0.0382 C 0 0 0 0 0 0 -6.9043 -1.9455 1.3560 C 0 0 0 0 0 0 -7.5478 -1.0198 2.4104 C 0 0 0 0 0 0 -8.6156 -1.7093 3.2854 C 0 0 0 0 0 0 -10.0751 -1.6185 2.7754 C 0 0 0 0 0 0 -10.3864 -2.3872 1.4741 C 0 0 0 0 0 0 -10.2123 -1.5449 0.1938 C 0 0 0 0 0 0 -9.6943 -2.3634 -1.0020 C 0 0 0 0 0 0 -9.2252 -1.4986 -2.1899 C 0 0 0 0 0 0 -8.0486 -2.1156 -2.9761 C 0 0 0 0 0 0 -6.6253 -1.7213 -2.5072 C 0 0 0 0 0 0 -6.2105 -2.2014 -1.0999 C 0 0 0 0 0 0 -7.6106 4.5275 -1.7526 H 0 0 0 0 0 0 -6.8125 4.0052 -3.2448 H 0 0 0 0 0 0 -8.0675 3.0057 -2.5168 H 0 0 0 0 0 0 -7.2930 1.1290 -1.2006 H 0 0 0 0 0 0 -3.1294 0.1842 1.1888 H 0 0 0 0 0 0 -0.8734 3.7613 0.6957 H 0 0 0 0 0 0 -2.6978 4.7992 -0.6354 H 0 0 0 0 0 0 -4.7560 -0.5886 0.8327 H 0 0 0 0 0 0 -7.4807 -0.7022 -0.2491 H 0 0 0 0 0 0 -7.5875 -2.7645 1.1449 H 0 0 0 0 0 0 -6.0161 -2.4255 1.7702 H 0 0 0 0 0 0 -7.9764 -0.1295 1.9508 H 0 0 0 0 0 0 -6.7485 -0.6447 3.0513 H 0 0 0 0 0 0 -8.5919 -1.2329 4.2667 H 0 0 0 0 0 0 -8.3401 -2.7487 3.4702 H 0 0 0 0 0 0 -10.3831 -0.5761 2.6844 H 0 0 0 0 0 0 -10.7097 -2.0336 3.5599 H 0 0 0 0 0 0 -11.4187 -2.7386 1.5049 H 0 0 0 0 0 0 -9.7844 -3.2955 1.4430 H 0 0 0 0 0 0 -9.5260 -0.7272 0.3954 H 0 0 0 0 0 0 -11.1571 -1.0639 -0.0629 H 0 0 0 0 0 0 -10.4619 -3.0635 -1.3348 H 0 0 0 0 0 0 -8.8726 -2.9914 -0.6687 H 0 0 0 0 0 0 -8.9641 -0.4897 -1.8749 H 0 0 0 0 0 0 -10.0752 -1.3715 -2.8621 H 0 0 0 0 0 0 -8.1417 -1.7962 -4.0151 H 0 0 0 0 0 0 -8.1472 -3.2019 -3.0062 H 0 0 0 0 0 0 -6.4736 -0.6479 -2.6042 H 0 0 0 0 0 0 -5.9262 -2.1661 -3.2169 H 0 0 0 0 0 0 -5.1345 -2.3836 -1.0815 H 0 0 0 0 0 0 -6.6502 -3.1839 -0.9280 H 0 0 0 0 0 0 -5.0168 3.5917 -1.2116 N 0 3 0 0 0 0 -4.8878 4.5375 -1.5674 H 0 0 0 0 0 0 0.2194 1.9926 1.9964 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 57 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 57 2 0 0 0 11 12 2 0 0 0 11 59 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 57 1 59 -1 M END > ZINC04226490 > -1.57024 > 6.74278e-05 > 1 > ZINC04226490-551 $$$$ ZINC04237781 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.2256 -2.2414 0.0363 C 0 0 0 0 0 0 1.1545 -0.7273 0.1063 C 0 0 0 0 0 0 1.8359 -0.0477 1.1375 C 0 0 0 0 0 0 1.7822 1.3562 1.2202 C 0 0 0 0 0 0 1.0535 2.1020 0.2715 C 0 0 0 0 0 0 0.3626 1.4199 -0.7491 C 0 0 0 0 0 0 0.4097 0.0127 -0.8429 C 0 0 0 0 0 0 -0.3438 -0.6808 -1.9628 C 0 0 0 0 0 0 1.0041 3.5593 0.3352 C 0 0 0 0 0 0 -0.0612 4.4057 0.4363 C 0 0 0 0 0 0 0.4235 5.7426 0.4439 C 0 0 0 0 0 0 1.7945 5.6833 0.3320 C 0 0 0 0 0 0 2.1539 4.3376 0.2592 N 0 0 0 0 0 0 3.4655 3.8372 0.0941 C 0 0 0 0 0 0 3.8360 3.3353 -1.1688 C 0 0 0 0 0 0 5.1268 2.8088 -1.3842 C 0 0 0 0 0 0 6.0451 2.8039 -0.3098 C 0 0 0 0 0 0 5.6797 3.3071 0.9543 C 0 0 0 0 0 0 4.3810 3.8283 1.1734 C 0 0 0 0 0 0 3.9533 4.3129 2.3913 O 0 0 0 0 0 0 4.9095 4.5114 3.4189 C 0 0 0 0 0 0 5.5092 2.2698 -2.7043 N 0 3 0 0 0 0 6.6428 1.8162 -2.8358 O 0 0 0 0 0 0 4.6828 2.2976 -3.6101 O 0 5 0 0 0 0 2.8060 6.7909 0.2789 C 0 0 0 0 0 0 -0.3722 6.9955 0.5440 C 0 0 0 0 0 0 0.2002 8.1093 0.5484 O 0 0 0 0 0 0 1.6548 -2.5586 -0.9141 H 0 0 0 0 0 0 1.8442 -2.6477 0.8366 H 0 0 0 0 0 0 0.2290 -2.6727 0.1306 H 0 0 0 0 0 0 2.4016 -0.5959 1.8758 H 0 0 0 0 0 0 2.2999 1.8727 2.0158 H 0 0 0 0 0 0 -0.2024 1.9981 -1.4667 H 0 0 0 0 0 0 0.3437 -1.2425 -2.5948 H 0 0 0 0 0 0 -1.0863 -1.3666 -1.5551 H 0 0 0 0 0 0 -0.8657 0.0396 -2.5935 H 0 0 0 0 0 0 -1.0999 4.1207 0.5058 H 0 0 0 0 0 0 3.1100 3.3505 -1.9691 H 0 0 0 0 0 0 7.0390 2.4056 -0.4526 H 0 0 0 0 0 0 6.4116 3.2730 1.7458 H 0 0 0 0 0 0 5.3192 3.5635 3.7690 H 0 0 0 0 0 0 5.7217 5.1607 3.0893 H 0 0 0 0 0 0 4.4249 4.9947 4.2673 H 0 0 0 0 0 0 2.5538 7.4930 -0.5161 H 0 0 0 0 0 0 2.7985 7.3482 1.2156 H 0 0 0 0 0 0 3.8204 6.4409 0.1019 H 0 0 0 0 0 0 -1.6172 6.8999 0.6188 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 M CHG 3 22 1 24 -1 47 -1 M END > ZINC04237781 > 18.0145 > 7.5912e-05 > 1 > ZINC04237781-552 $$$$ ZINC04240742 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 2.0379 7.3469 6.3351 C 0 0 0 0 0 0 3.2149 6.8345 5.4785 C 0 0 0 0 0 0 4.1044 5.9302 6.3487 C 0 0 0 0 0 0 4.0741 7.9931 4.9290 C 0 0 0 0 0 0 2.7693 5.9653 4.4332 O 0 0 0 0 0 0 1.9708 6.3395 3.3956 C 0 0 0 0 0 0 1.4809 7.4653 3.2805 O 0 0 0 0 0 0 1.7889 5.2766 2.5009 N 0 0 0 0 0 0 1.0349 5.4522 1.2569 C 0 0 0 0 0 0 1.9585 5.2373 0.0450 C 0 0 0 0 0 0 2.6717 3.8627 0.0622 C 0 0 0 0 0 0 3.3090 3.6091 1.4632 C 0 0 0 0 0 0 2.3756 3.9354 2.6498 C 0 0 0 0 0 0 3.7452 3.8809 -1.0553 C 0 0 0 0 0 0 4.9550 3.8483 -0.7451 O 0 0 0 0 0 0 1.7534 2.8415 -0.4480 N 0 0 0 0 0 0 1.3646 1.6342 0.0869 C 0 0 0 0 0 0 1.4998 1.2239 1.2409 O 0 0 0 0 0 0 0.7789 0.9307 -0.8917 O 0 0 0 0 0 0 0.3084 -0.3825 -0.6400 C 0 0 0 0 0 0 -1.1383 -0.4008 -0.1814 C 0 0 0 0 0 0 -1.4448 -0.4086 1.1947 C 0 0 0 0 0 0 -2.7875 -0.4246 1.6206 C 0 0 0 0 0 0 -3.8276 -0.4321 0.6705 C 0 0 0 0 0 0 -3.5243 -0.4190 -0.7053 C 0 0 0 0 0 0 -2.1810 -0.4019 -1.1305 C 0 0 0 0 0 0 1.4230 6.5213 6.6944 H 0 0 0 0 0 0 2.3952 7.8976 7.2053 H 0 0 0 0 0 0 1.3883 8.0210 5.7768 H 0 0 0 0 0 0 4.9386 5.5269 5.7726 H 0 0 0 0 0 0 4.5211 6.4734 7.1969 H 0 0 0 0 0 0 3.5425 5.0820 6.7414 H 0 0 0 0 0 0 3.4891 8.6877 4.3262 H 0 0 0 0 0 0 4.5219 8.5711 5.7373 H 0 0 0 0 0 0 4.8839 7.6191 4.3012 H 0 0 0 0 0 0 0.5684 6.4358 1.1911 H 0 0 0 0 0 0 0.2219 4.7261 1.2325 H 0 0 0 0 0 0 2.7108 6.0283 0.0363 H 0 0 0 0 0 0 1.3968 5.3602 -0.8823 H 0 0 0 0 0 0 3.6962 2.5928 1.5342 H 0 0 0 0 0 0 4.1862 4.2492 1.5707 H 0 0 0 0 0 0 2.9245 3.7844 3.5779 H 0 0 0 0 0 0 1.5510 3.2271 2.6926 H 0 0 0 0 0 0 1.7460 2.8886 -1.4626 H 0 0 0 0 0 0 0.3865 -0.9504 -1.5669 H 0 0 0 0 0 0 0.9387 -0.8990 0.0859 H 0 0 0 0 0 0 -0.6448 -0.3863 1.9222 H 0 0 0 0 0 0 -3.0159 -0.4219 2.6763 H 0 0 0 0 0 0 -4.8571 -0.4382 0.9972 H 0 0 0 0 0 0 -4.3203 -0.4141 -1.4354 H 0 0 0 0 0 0 -1.9473 -0.3797 -2.1851 H 0 0 0 0 0 0 3.3074 3.8762 -2.2321 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC04240742 > -25.9476 > 9.67641e-05 > 1 > ZINC04240742-553 $$$$ ZINC04241506 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 3.1624 8.8883 -4.4912 C 0 0 0 0 0 0 2.0584 7.8749 -4.8523 C 0 0 0 0 0 0 2.1330 7.6214 -6.3737 C 0 0 0 0 0 0 0.6784 8.4895 -4.5462 C 0 0 0 0 0 0 2.2441 6.5931 -4.0210 C 0 0 0 0 0 0 2.2062 6.6681 -2.6084 C 0 0 0 0 0 0 2.3625 5.5164 -1.8146 C 0 0 0 0 0 0 2.5589 4.2604 -2.4189 C 0 0 0 0 0 0 2.5998 4.1695 -3.8239 C 0 0 0 0 0 0 2.4447 5.3232 -4.6170 C 0 0 0 0 0 0 2.7155 3.0166 -1.5592 C 0 0 0 0 0 0 1.4461 2.6603 -0.7643 C 0 0 2 0 0 0 1.2636 3.4345 -0.0162 H 0 0 0 0 0 0 1.5285 1.3272 -0.0241 C 0 0 0 0 0 0 0.0651 0.9160 0.1885 C 0 0 2 0 0 0 -0.0332 -0.1702 0.1851 H 0 0 0 0 0 0 -0.6386 1.5013 -0.9551 N 0 0 0 0 0 0 0.1661 2.5383 -1.6034 C 0 0 0 0 0 0 -1.9296 1.1300 -1.3132 C 0 0 0 0 0 0 -2.5803 0.1999 -0.8343 O 0 0 0 0 0 0 -2.3665 1.9289 -2.3291 O 0 0 0 0 0 0 -3.6885 1.8971 -2.8737 C 0 0 0 0 0 0 -4.7530 2.2263 -1.8053 C 0 0 0 0 0 0 -3.6770 3.0228 -3.9223 C 0 0 0 0 0 0 -3.9805 0.5584 -3.5837 C 0 0 0 0 0 0 -0.4722 1.4375 1.5360 C 0 0 0 0 0 0 -1.0273 2.5604 1.5583 O 0 0 0 0 0 0 4.1525 8.4700 -4.6759 H 0 0 0 0 0 0 3.0749 9.8016 -5.0800 H 0 0 0 0 0 0 3.1241 9.1796 -3.4416 H 0 0 0 0 0 0 1.3538 6.9336 -6.7045 H 0 0 0 0 0 0 2.0007 8.5459 -6.9364 H 0 0 0 0 0 0 3.0984 7.2060 -6.6648 H 0 0 0 0 0 0 0.5768 8.7683 -3.4974 H 0 0 0 0 0 0 0.5001 9.3889 -5.1358 H 0 0 0 0 0 0 -0.1222 7.7836 -4.7711 H 0 0 0 0 0 0 2.0470 7.6142 -2.1141 H 0 0 0 0 0 0 2.3169 5.5955 -0.7374 H 0 0 0 0 0 0 2.7417 3.2106 -4.3002 H 0 0 0 0 0 0 2.4778 5.1996 -5.6874 H 0 0 0 0 0 0 3.5470 3.1685 -0.8705 H 0 0 0 0 0 0 2.9959 2.1759 -2.1943 H 0 0 0 0 0 0 2.0811 1.4037 0.9140 H 0 0 0 0 0 0 2.0230 0.5752 -0.6377 H 0 0 0 0 0 0 -0.3673 3.4896 -1.6406 H 0 0 0 0 0 0 0.3853 2.2281 -2.6252 H 0 0 0 0 0 0 -4.5139 3.1552 -1.2860 H 0 0 0 0 0 0 -5.7420 2.3365 -2.2490 H 0 0 0 0 0 0 -4.8264 1.4452 -1.0480 H 0 0 0 0 0 0 -2.9204 2.8427 -4.6868 H 0 0 0 0 0 0 -4.6411 3.1145 -4.4226 H 0 0 0 0 0 0 -3.4498 3.9850 -3.4613 H 0 0 0 0 0 0 -4.0317 -0.2726 -2.8801 H 0 0 0 0 0 0 -4.9351 0.5906 -4.1084 H 0 0 0 0 0 0 -3.2059 0.3222 -4.3135 H 0 0 0 0 0 0 -0.2485 0.7226 2.5365 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 26 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC04241506 > 12_R_18_14_11_13 > 15_S_17_26_14_16 > -11.666 > 3.82423e-05 > 1 > 12_R_18_14_11_13 > 15_S_17_26_14_16 > 12_R_18_14_11_13 > 15_S_17_26_14_16 > ZINC04241506-554 $$$$ ZINC04293891 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 5.6229 5.2236 -0.7721 C 0 0 0 0 0 0 5.1034 3.8407 -0.4985 C 0 0 0 0 0 0 5.7182 2.6270 -0.7082 C 0 0 0 0 0 0 4.8016 1.6166 -0.3141 C 0 0 0 0 0 0 3.6626 2.2134 0.1409 C 0 0 0 0 0 0 3.8351 3.5932 0.0374 N 0 0 0 0 0 0 2.8533 4.6088 0.3980 C 0 0 0 0 0 0 3.2237 5.3156 1.7154 C 0 0 0 0 0 0 2.2279 6.3147 2.0861 N 0 0 0 0 0 0 1.0744 6.0114 2.7759 C 0 0 0 0 0 0 0.7424 4.8998 3.1806 O 0 0 0 0 0 0 0.3672 7.1539 2.9267 O 0 0 0 0 0 0 -0.9067 7.2353 3.5799 C 0 0 0 0 0 0 -0.8085 6.8484 5.0710 C 0 0 0 0 0 0 -1.2805 8.7242 3.4790 C 0 0 0 0 0 0 -1.9787 6.4038 2.8431 C 0 0 0 0 0 0 2.4274 1.6019 0.6240 C 0 0 0 0 0 0 1.7162 0.7182 -0.2141 C 0 0 0 0 0 0 0.5187 0.1187 0.2237 C 0 0 0 0 0 0 0.0225 0.3973 1.5117 C 0 0 0 0 0 0 0.7316 1.2679 2.3610 C 0 0 0 0 0 0 1.9318 1.8586 1.9206 C 0 0 0 0 0 0 7.0897 2.4415 -1.2584 C 0 0 0 0 0 0 7.8001 3.4348 -1.5365 O 0 0 0 0 0 0 5.9695 5.2952 -1.8034 H 0 0 0 0 0 0 4.8873 6.0091 -0.6241 H 0 0 0 0 0 0 6.4800 5.4347 -0.1325 H 0 0 0 0 0 0 4.9877 0.5547 -0.3693 H 0 0 0 0 0 0 2.7771 5.3223 -0.4216 H 0 0 0 0 0 0 1.8663 4.1539 0.4711 H 0 0 0 0 0 0 3.3396 4.5871 2.5186 H 0 0 0 0 0 0 4.1907 5.8089 1.6231 H 0 0 0 0 0 0 2.3567 7.2797 1.8285 H 0 0 0 0 0 0 -0.0318 7.4212 5.5784 H 0 0 0 0 0 0 -1.7491 7.0347 5.5894 H 0 0 0 0 0 0 -0.5764 5.7916 5.2053 H 0 0 0 0 0 0 -1.3432 9.0470 2.4391 H 0 0 0 0 0 0 -2.2452 8.9264 3.9452 H 0 0 0 0 0 0 -0.5381 9.3532 3.9716 H 0 0 0 0 0 0 -1.7827 5.3332 2.9073 H 0 0 0 0 0 0 -2.9686 6.5710 3.2680 H 0 0 0 0 0 0 -2.0245 6.6646 1.7853 H 0 0 0 0 0 0 2.0984 0.5062 -1.2027 H 0 0 0 0 0 0 -0.0153 -0.5534 -0.4312 H 0 0 0 0 0 0 -0.8963 -0.0585 1.8492 H 0 0 0 0 0 0 0.3611 1.4879 3.3512 H 0 0 0 0 0 0 2.4734 2.5168 2.5822 H 0 0 0 0 0 0 7.5049 1.2740 -1.4308 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 M CHG 1 48 -1 M END > ZINC04293891 > -3.16348 > 7.83278e-05 > 1 > ZINC04293891-555 $$$$ ZINC04334177 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 4.9202 -6.8886 7.9854 C 0 0 0 0 0 0 4.7422 -5.3848 8.2728 C 0 0 0 0 0 0 5.8868 -4.9472 9.2124 C 0 0 0 0 0 0 3.4120 -5.1595 9.0184 C 0 0 0 0 0 0 4.7250 -4.6058 6.9452 C 0 0 0 0 0 0 3.7304 -4.8964 5.9808 C 0 0 0 0 0 0 3.6802 -4.2019 4.7572 C 0 0 0 0 0 0 4.6229 -3.1944 4.4771 C 0 0 0 0 0 0 5.6250 -2.9019 5.4204 C 0 0 0 0 0 0 5.6749 -3.5977 6.6441 C 0 0 0 0 0 0 4.5824 -2.5122 3.2886 O 0 0 0 0 0 0 3.6014 -1.5688 3.0835 C 0 0 0 0 0 0 2.9038 -0.9331 4.1319 C 0 0 0 0 0 0 1.9298 0.0267 3.8102 C 0 0 0 0 0 0 1.6906 0.3191 2.4516 C 0 0 0 0 0 0 2.4557 -0.3541 1.4810 C 0 0 0 0 0 0 3.3914 -1.2774 1.7877 N 0 0 0 0 0 0 0.7436 1.2711 1.9953 N 0 0 0 0 0 0 -0.3115 1.7966 2.6332 C 0 0 0 0 0 0 -0.6094 1.5508 3.8040 O 0 0 0 0 0 0 -1.1534 2.7930 1.8274 C 0 0 0 0 0 0 -2.2635 2.1669 0.9258 C 0 0 0 0 0 0 -3.1135 3.2832 0.2815 C 0 0 0 0 0 0 -4.4856 2.6652 -0.0073 C 0 0 0 0 0 0 -4.6322 1.4872 0.9638 C 0 0 0 0 0 0 -3.3300 1.4398 1.7719 C 0 0 0 0 0 0 -1.7092 1.1863 -0.1657 C 0 0 0 0 0 0 -0.6169 1.7737 -1.0665 C 0 0 0 0 0 0 0.5513 1.7481 -0.6144 O 0 0 0 0 0 0 5.8450 -7.0759 7.4383 H 0 0 0 0 0 0 4.9603 -7.4695 8.9073 H 0 0 0 0 0 0 4.1026 -7.2927 7.3887 H 0 0 0 0 0 0 5.8058 -3.8933 9.4815 H 0 0 0 0 0 0 5.8736 -5.5144 10.1436 H 0 0 0 0 0 0 6.8649 -5.1071 8.7570 H 0 0 0 0 0 0 2.5549 -5.5181 8.4484 H 0 0 0 0 0 0 3.3979 -5.6787 9.9770 H 0 0 0 0 0 0 3.2487 -4.0994 9.2165 H 0 0 0 0 0 0 2.9900 -5.6585 6.1710 H 0 0 0 0 0 0 2.9134 -4.4354 4.0324 H 0 0 0 0 0 0 6.3544 -2.1353 5.2034 H 0 0 0 0 0 0 6.4583 -3.3327 7.3361 H 0 0 0 0 0 0 3.1033 -1.1672 5.1658 H 0 0 0 0 0 0 1.4012 0.5230 4.6085 H 0 0 0 0 0 0 2.3143 -0.1529 0.4289 H 0 0 0 0 0 0 0.7744 1.4952 0.9814 H 0 0 0 0 0 0 -1.6042 3.4808 2.5426 H 0 0 0 0 0 0 -0.4835 3.4104 1.2274 H 0 0 0 0 0 0 -3.2431 4.1079 0.9831 H 0 0 0 0 0 0 -2.6561 3.7053 -0.6151 H 0 0 0 0 0 0 -4.5140 2.3027 -1.0361 H 0 0 0 0 0 0 -5.2857 3.3970 0.1035 H 0 0 0 0 0 0 -4.7581 0.5611 0.4016 H 0 0 0 0 0 0 -5.5000 1.5968 1.6144 H 0 0 0 0 0 0 -3.0395 0.4209 2.0319 H 0 0 0 0 0 0 -3.4814 1.9715 2.7126 H 0 0 0 0 0 0 -1.3016 0.2892 0.2992 H 0 0 0 0 0 0 -2.5109 0.8348 -0.8142 H 0 0 0 0 0 0 -0.9611 2.2357 -2.1731 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC04334177 > -33.9958 > 0.000113823 > 1 > ZINC04334177-556 $$$$ ZINC04334502 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 2.8053 7.0260 0.7678 C 0 0 0 0 0 0 3.0365 6.1042 -0.4340 C 0 0 0 0 0 0 2.7517 4.6713 -0.1299 C 0 0 0 0 0 0 1.6421 3.9443 -0.4587 C 0 0 0 0 0 0 1.6775 2.5884 -0.0043 C 0 0 0 0 0 0 2.8557 2.2703 0.6607 C 0 0 0 0 0 0 3.8875 3.6924 0.7451 S 0 0 0 0 0 0 3.2059 1.0613 1.1877 N 0 0 0 0 0 0 4.3199 0.6716 1.8313 C 0 0 0 0 0 0 5.3062 1.3797 2.0262 O 0 0 0 0 0 0 4.2729 -0.7550 2.3970 C 0 0 0 0 0 0 4.6729 -1.9207 1.4397 C 0 0 0 0 0 0 3.7818 -1.9246 0.1712 C 0 0 0 0 0 0 6.1519 -1.7710 1.0119 C 0 0 0 0 0 0 4.4644 -3.2396 2.2556 C 0 0 0 0 0 0 4.7527 -4.5496 1.5110 C 0 0 0 0 0 0 3.7990 -5.0714 0.8933 O 0 0 0 0 0 0 0.5474 1.6920 -0.2982 C 0 0 0 0 0 0 -0.1921 1.8613 -1.2691 O 0 0 0 0 0 0 0.3008 0.5514 0.6291 C 0 0 0 0 0 0 0.3165 0.7227 2.0331 C 0 0 0 0 0 0 0.1351 -0.3823 2.8881 C 0 0 0 0 0 0 -0.0902 -1.6705 2.3504 C 0 0 0 0 0 0 -0.1593 -1.8288 0.9536 C 0 0 0 0 0 0 0.0365 -0.7287 0.0967 C 0 0 0 0 0 0 -0.2675 -2.7863 3.1307 O 0 0 0 0 0 0 0.5245 -2.8636 4.3070 C 0 0 0 0 0 0 1.7714 6.9734 1.1097 H 0 0 0 0 0 0 3.4482 6.7486 1.6040 H 0 0 0 0 0 0 3.0214 8.0631 0.5115 H 0 0 0 0 0 0 4.0694 6.2013 -0.7711 H 0 0 0 0 0 0 2.4162 6.4321 -1.2688 H 0 0 0 0 0 0 0.7981 4.3356 -1.0093 H 0 0 0 0 0 0 2.5246 0.3189 1.1081 H 0 0 0 0 0 0 4.9235 -0.7751 3.2725 H 0 0 0 0 0 0 3.2683 -0.9297 2.7840 H 0 0 0 0 0 0 3.8994 -1.0220 -0.4268 H 0 0 0 0 0 0 4.0339 -2.7575 -0.4870 H 0 0 0 0 0 0 2.7289 -2.0370 0.4283 H 0 0 0 0 0 0 6.8156 -1.7850 1.8767 H 0 0 0 0 0 0 6.4624 -2.5889 0.3598 H 0 0 0 0 0 0 6.3328 -0.8435 0.4691 H 0 0 0 0 0 0 5.0900 -3.2328 3.1482 H 0 0 0 0 0 0 3.4357 -3.3037 2.6094 H 0 0 0 0 0 0 0.4948 1.6991 2.4618 H 0 0 0 0 0 0 0.1663 -0.2291 3.9563 H 0 0 0 0 0 0 -0.3335 -2.8120 0.5389 H 0 0 0 0 0 0 0.0040 -0.8781 -0.9739 H 0 0 0 0 0 0 1.5612 -2.5820 4.1149 H 0 0 0 0 0 0 0.1227 -2.2304 5.0982 H 0 0 0 0 0 0 0.5257 -3.8903 4.6728 H 0 0 0 0 0 0 5.9085 -5.0162 1.6008 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC04334502 > 32.3139 > 5.93358e-05 > 1 > ZINC04334502-557 $$$$ ZINC04343184 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.4509 2.0469 2.0823 C 0 0 0 0 0 0 -1.5346 2.9315 1.8693 C 0 0 0 0 0 0 -1.3665 4.0982 1.0923 C 0 0 0 0 0 0 -0.1003 4.3540 0.5330 C 0 0 0 0 0 0 0.9734 3.4826 0.7495 C 0 0 0 0 0 0 0.8175 2.3183 1.5229 C 0 0 0 0 0 0 2.1434 4.0199 0.0695 C 0 0 0 0 0 0 3.4592 3.5315 -0.0165 C 0 0 0 0 0 0 4.4075 4.2782 -0.7504 C 0 0 0 0 0 0 4.0371 5.4900 -1.3808 C 0 0 0 0 0 0 2.7128 5.9716 -1.2878 C 0 0 0 0 0 0 1.7772 5.2160 -0.5572 C 0 0 0 0 0 0 0.3069 5.5422 -0.3325 C 0 0 1 0 0 0 -0.4769 5.6496 -1.6491 C 0 0 0 0 0 0 -1.8299 5.9722 -1.3869 O 0 0 0 0 0 0 -2.6609 6.1617 -2.4099 C 0 0 0 0 0 0 -2.3420 6.0681 -3.5959 O 0 0 0 0 0 0 -3.8961 6.4716 -1.9057 N 0 0 0 0 0 0 -5.0489 7.0008 -2.6109 C 0 0 1 0 0 0 -4.7249 7.5136 -3.5163 H 0 0 0 0 0 0 -6.0711 5.8915 -2.9472 C 0 0 0 0 0 0 -5.5983 4.8115 -3.9462 C 0 0 0 0 0 0 -5.3272 5.3842 -5.3540 C 0 0 0 0 0 0 -4.8825 4.2906 -6.3386 C 0 0 0 0 0 0 -5.9095 3.1507 -6.4102 C 0 0 0 0 0 0 -6.1793 2.5689 -5.0146 C 0 0 0 0 0 0 -6.6265 3.6652 -4.0338 C 0 0 0 0 0 0 -5.6316 8.0749 -1.6845 C 0 0 0 0 0 0 -5.3048 8.0161 -0.4730 O 0 0 0 0 0 0 -0.5956 1.1585 2.6789 H 0 0 0 0 0 0 -2.5011 2.7165 2.3019 H 0 0 0 0 0 0 -2.1939 4.7754 0.9283 H 0 0 0 0 0 0 1.6487 1.6492 1.6858 H 0 0 0 0 0 0 3.7360 2.6076 0.4688 H 0 0 0 0 0 0 5.4238 3.9215 -0.8299 H 0 0 0 0 0 0 4.7722 6.0520 -1.9384 H 0 0 0 0 0 0 2.4252 6.8963 -1.7674 H 0 0 0 0 0 0 0.2223 6.4631 0.2453 H 0 0 0 0 0 0 -0.0420 6.4297 -2.2754 H 0 0 0 0 0 0 -0.4174 4.7131 -2.2056 H 0 0 0 0 0 0 -3.9604 6.7050 -0.9178 H 0 0 0 0 0 0 -6.3724 5.4176 -2.0121 H 0 0 0 0 0 0 -6.9746 6.3654 -3.3346 H 0 0 0 0 0 0 -4.6686 4.3861 -3.5676 H 0 0 0 0 0 0 -6.2230 5.8805 -5.7291 H 0 0 0 0 0 0 -4.5517 6.1487 -5.3059 H 0 0 0 0 0 0 -3.9150 3.8972 -6.0232 H 0 0 0 0 0 0 -4.7320 4.7236 -7.3277 H 0 0 0 0 0 0 -5.5519 2.3678 -7.0795 H 0 0 0 0 0 0 -6.8407 3.5251 -6.8374 H 0 0 0 0 0 0 -5.2752 2.0905 -4.6357 H 0 0 0 0 0 0 -6.9408 1.7911 -5.0745 H 0 0 0 0 0 0 -6.7785 3.2298 -3.0455 H 0 0 0 0 0 0 -7.5929 4.0640 -4.3452 H 0 0 0 0 0 0 -6.3877 8.9247 -2.1965 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 28 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC04343184 > 19_S_18_28_21_20 > -18.2551 > 0.00010508 > 1 > 13_ANR_4_12_14_38 > 19_S_18_28_21_20 > 13_ANR_4_12_14_38 > 19_S_18_28_21_20 > ZINC04343184-558 $$$$ ZINC04393075 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -0.1160 -0.1426 1.9069 C 0 0 0 0 0 0 0.1811 0.7580 0.6970 C 0 0 0 0 0 0 0.7644 0.0012 -0.4297 N 0 0 0 0 0 0 -0.2171 -0.3677 -1.4616 C 0 0 0 0 0 0 -0.3225 0.7117 -2.5498 C 0 0 0 0 0 0 2.0660 -0.3882 -0.5404 C 0 0 0 0 0 0 2.4677 -1.0464 -1.5038 O 0 0 0 0 0 0 2.9314 0.0650 0.5388 C 0 0 0 0 0 0 3.8472 -0.6974 1.1821 C 0 0 0 0 0 0 4.1318 -2.1741 0.9256 C 0 0 0 0 0 0 4.5995 -0.0846 2.2907 C 0 0 0 0 0 0 5.9999 -0.1997 2.3913 C 0 0 0 0 0 0 6.6945 0.4533 3.4286 C 0 0 0 0 0 0 6.0047 1.2453 4.3811 C 0 0 0 0 0 0 4.5963 1.3458 4.2922 C 0 0 0 0 0 0 3.9122 0.6707 3.2614 C 0 0 0 0 0 0 3.7902 2.1761 5.2934 C 0 0 0 0 0 0 3.1498 3.3816 4.5951 C 0 0 0 0 0 0 2.1489 3.1631 3.8732 O 0 0 0 0 0 0 6.6364 1.9096 5.4116 O 0 0 0 0 0 0 7.9902 2.3256 5.2550 C 0 0 2 0 0 0 8.2661 2.3818 4.2014 H 0 0 0 0 0 0 8.8588 1.2752 5.9722 C 0 0 0 0 0 0 8.1917 3.7425 5.7914 C 0 0 0 0 0 0 7.0854 4.6151 5.8967 C 0 0 0 0 0 0 7.2511 5.9331 6.3608 C 0 0 0 0 0 0 8.5300 6.3992 6.7184 C 0 0 0 0 0 0 9.6434 5.5455 6.6011 C 0 0 0 0 0 0 9.4763 4.2264 6.1334 C 0 0 0 0 0 0 -0.8077 -0.9442 1.6487 H 0 0 0 0 0 0 0.7928 -0.5948 2.3049 H 0 0 0 0 0 0 -0.5627 0.4397 2.7138 H 0 0 0 0 0 0 0.8102 1.5965 0.9982 H 0 0 0 0 0 0 -0.7475 1.2350 0.3817 H 0 0 0 0 0 0 0.0362 -1.3270 -1.9170 H 0 0 0 0 0 0 -1.1943 -0.5258 -1.0037 H 0 0 0 0 0 0 0.6324 0.8481 -3.0592 H 0 0 0 0 0 0 -1.0620 0.4354 -3.3012 H 0 0 0 0 0 0 -0.6172 1.6736 -2.1292 H 0 0 0 0 0 0 2.8508 1.0981 0.8444 H 0 0 0 0 0 0 5.1666 -2.3166 0.6171 H 0 0 0 0 0 0 3.9700 -2.7404 1.8429 H 0 0 0 0 0 0 3.4995 -2.6149 0.1576 H 0 0 0 0 0 0 6.5514 -0.7697 1.6601 H 0 0 0 0 0 0 7.7650 0.3394 3.4714 H 0 0 0 0 0 0 2.8373 0.7747 3.2056 H 0 0 0 0 0 0 2.9995 1.5616 5.7208 H 0 0 0 0 0 0 4.4022 2.5247 6.1236 H 0 0 0 0 0 0 8.6697 1.2910 7.0457 H 0 0 0 0 0 0 8.6330 0.2700 5.6191 H 0 0 0 0 0 0 9.9223 1.4404 5.8096 H 0 0 0 0 0 0 6.0943 4.2850 5.6104 H 0 0 0 0 0 0 6.3864 6.5782 6.4292 H 0 0 0 0 0 0 8.6531 7.4122 7.0715 H 0 0 0 0 0 0 10.6272 5.9046 6.8637 H 0 0 0 0 0 0 10.3447 3.5948 6.0360 H 0 0 0 0 0 0 3.6410 4.5084 4.8256 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 57 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC04393075 > 21_R_20_24_23_22 > 27.5839 > 9.46998e-05 > 1 > 21_R_20_24_23_22 > 21_R_20_24_23_22 > ZINC04393075-559 $$$$ ZINC04396182 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -0.7407 -2.4202 -3.3325 C 0 0 0 0 0 0 -1.9330 -1.6683 -2.6957 C 0 0 0 0 0 0 -2.4781 -2.5224 -1.5311 C 0 0 0 0 0 0 -3.0232 -1.4825 -3.7720 C 0 0 0 0 0 0 -1.4789 -0.2862 -2.1594 C 0 0 0 0 0 0 -0.3383 0.1076 -2.4053 O 0 0 0 0 0 0 -2.4617 0.5182 -1.3972 C 0 0 0 0 0 0 -2.2538 1.2676 -0.2840 C 0 0 0 0 0 0 -0.9944 1.4112 0.4736 C 0 0 0 0 0 0 -0.1032 0.3970 0.6042 C 0 0 0 0 0 0 1.1775 0.4329 1.3523 C 0 0 0 0 0 0 1.5356 1.3938 2.0380 O 0 0 0 0 0 0 2.1004 -0.8118 1.2587 C 0 0 0 0 0 0 3.4027 -0.5829 2.0616 C 0 0 0 0 0 0 1.3805 -2.0448 1.8463 C 0 0 0 0 0 0 2.4805 -1.0705 -0.2156 C 0 0 0 0 0 0 -0.8327 2.6125 1.1585 N 0 0 0 0 0 0 -1.8646 3.4286 1.4630 C 0 0 0 0 0 0 -1.6794 4.5579 2.2830 C 0 0 0 0 0 0 -2.7762 5.3838 2.6160 C 0 0 0 0 0 0 -4.0595 5.0652 2.1179 C 0 0 0 0 0 0 -4.2521 3.9382 1.2954 C 0 0 0 0 0 0 -3.1559 3.1184 0.9658 C 0 0 0 0 0 0 -3.3210 2.0445 0.1612 N 0 0 0 0 0 0 -2.5824 6.5877 3.4943 C 0 0 0 0 0 0 -1.4349 6.8403 3.9223 O 0 0 0 0 0 0 0.0694 -2.5637 -2.6157 H 0 0 0 0 0 0 -1.0340 -3.4054 -3.6949 H 0 0 0 0 0 0 -0.3287 -1.8708 -4.1807 H 0 0 0 0 0 0 -3.3703 -2.0831 -1.0829 H 0 0 0 0 0 0 -2.7480 -3.5240 -1.8668 H 0 0 0 0 0 0 -1.7362 -2.6329 -0.7386 H 0 0 0 0 0 0 -2.6884 -0.8088 -4.5625 H 0 0 0 0 0 0 -3.2793 -2.4324 -4.2419 H 0 0 0 0 0 0 -3.9454 -1.0735 -3.3592 H 0 0 0 0 0 0 -3.4487 0.5342 -1.8291 H 0 0 0 0 0 0 -0.3155 -0.5444 0.1337 H 0 0 0 0 0 0 3.1943 -0.4018 3.1173 H 0 0 0 0 0 0 4.0685 -1.4437 2.0033 H 0 0 0 0 0 0 3.9537 0.2819 1.6882 H 0 0 0 0 0 0 0.5083 -2.3342 1.2602 H 0 0 0 0 0 0 2.0436 -2.9094 1.8800 H 0 0 0 0 0 0 1.0416 -1.8544 2.8660 H 0 0 0 0 0 0 2.9310 -0.1853 -0.6680 H 0 0 0 0 0 0 3.2007 -1.8839 -0.3033 H 0 0 0 0 0 0 1.6180 -1.3390 -0.8263 H 0 0 0 0 0 0 0.0304 2.7484 1.6743 H 0 0 0 0 0 0 -0.7028 4.8064 2.6725 H 0 0 0 0 0 0 -4.8934 5.7019 2.3778 H 0 0 0 0 0 0 -5.2410 3.7186 0.9260 H 0 0 0 0 0 0 -4.2214 1.9593 -0.2758 H 0 0 0 0 0 0 -3.5790 7.2938 3.7667 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC04396182 > 33.8132 > 0.000161035 > 1 > ZINC04396182-560 $$$$ ZINC04397313 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.0220 -2.5318 -0.5291 C 0 0 0 0 0 0 2.8956 -1.5285 -0.3871 C 0 0 0 0 0 0 2.5943 -0.6503 -1.4442 C 0 0 0 0 0 0 1.5468 0.2851 -1.3222 C 0 0 0 0 0 0 0.7907 0.3449 -0.1204 C 0 0 0 0 0 0 1.0941 -0.5461 0.9440 C 0 0 0 0 0 0 2.1461 -1.4734 0.8023 C 0 0 0 0 0 0 0.3029 -0.5332 2.2413 C 0 0 0 0 0 0 -0.2643 1.3026 0.0212 N 0 0 0 0 0 0 0.0393 2.5072 0.5685 C 0 0 0 0 0 0 1.1837 2.8270 0.9059 O 0 0 0 0 0 0 -1.0637 3.5654 0.7735 C 0 0 1 0 0 0 -0.5490 4.9038 0.2829 C 0 0 0 0 0 0 -0.9061 7.2477 -0.3948 C 0 0 2 0 0 0 0.1854 7.2600 -0.4063 H 0 0 0 0 0 0 -1.4321 8.4171 0.4646 C 0 0 0 0 0 0 -2.1701 9.2902 -0.5737 C 0 0 2 0 0 0 -2.3213 10.3205 -0.2459 H 0 0 0 0 0 0 -3.4874 8.5588 -0.9142 C 0 0 0 0 0 0 -3.0029 7.3876 -1.7916 C 0 0 0 0 0 0 -1.4622 7.5874 -1.8077 C 0 0 1 0 0 0 -1.3248 9.1316 -1.8545 C 0 0 0 0 0 0 -1.9319 9.8234 -3.1062 C 0 0 0 0 0 0 0.1221 9.6849 -1.7363 C 0 0 0 0 0 0 -0.7625 6.8242 -2.9442 C 0 0 0 0 0 0 -2.3627 3.0266 0.1968 C 0 0 0 0 0 0 -2.5638 1.8915 -0.3118 N 0 0 0 0 0 0 -1.5228 0.9605 -0.3988 C 0 0 0 0 0 0 -1.7535 -0.1470 -0.8722 O 0 0 0 0 0 0 -3.4137 3.9150 0.2676 O 0 0 0 0 0 0 1.2481 1.2020 -2.4961 C 0 0 0 0 0 0 4.9578 -2.1014 -0.1719 H 0 0 0 0 0 0 3.8161 -3.4335 0.0485 H 0 0 0 0 0 0 4.1545 -2.8261 -1.5707 H 0 0 0 0 0 0 3.1712 -0.7026 -2.3564 H 0 0 0 0 0 0 2.3806 -2.1535 1.6087 H 0 0 0 0 0 0 -0.7571 -0.6947 2.0444 H 0 0 0 0 0 0 0.6350 -1.3233 2.9155 H 0 0 0 0 0 0 0.4281 0.4181 2.7575 H 0 0 0 0 0 0 0.5168 5.0251 0.0934 H 0 0 0 0 0 0 -1.1912 3.6435 1.8542 H 0 0 0 0 0 0 -2.0900 8.1053 1.2771 H 0 0 0 0 0 0 -0.6095 8.9672 0.9239 H 0 0 0 0 0 0 -4.0257 8.2267 -0.0254 H 0 0 0 0 0 0 -4.1705 9.2076 -1.4654 H 0 0 0 0 0 0 -3.3307 6.4196 -1.4161 H 0 0 0 0 0 0 -3.4220 7.4655 -2.7960 H 0 0 0 0 0 0 -1.9278 10.9077 -2.9860 H 0 0 0 0 0 0 -1.3455 9.6040 -3.9992 H 0 0 0 0 0 0 -2.9590 9.5515 -3.3391 H 0 0 0 0 0 0 0.7009 9.3194 -0.8915 H 0 0 0 0 0 0 0.7007 9.4594 -2.6332 H 0 0 0 0 0 0 0.1068 10.7720 -1.6421 H 0 0 0 0 0 0 -0.9204 5.7489 -2.8634 H 0 0 0 0 0 0 -1.1439 7.1329 -3.9185 H 0 0 0 0 0 0 0.3129 7.0050 -2.9474 H 0 0 0 0 0 0 -4.1665 3.4030 -0.0156 H 0 0 0 0 0 0 1.3591 2.2459 -2.2066 H 0 0 0 0 0 0 1.9276 1.0133 -3.3279 H 0 0 0 0 0 0 0.2328 1.0370 -2.8576 H 0 0 0 0 0 0 -1.3269 5.9266 0.1103 N 0 3 0 0 0 0 -2.3311 5.8063 0.2539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 26 1 0 0 0 12 41 1 0 0 0 12 13 1 0 0 0 13 40 1 0 0 0 13 61 2 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 14 61 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC04397313 > 12_S_10_26_13_41 > 14_R_61_21_16_15 > 17_S_22_16_19_18 > 21_S_14_22_20_25 > 60.7631 > 7.34016e-05 > 1 > 12_S_10_26_13_41 > 14_R_61_21_16_15 > 17_S_22_16_19_18 > 21_S_14_22_20_25 > 12_S_10_26_13_41 > 14_R_61_21_16_15 > 17_S_22_16_19_18 > 21_S_14_22_20_25 > ZINC04397313-561 $$$$ ZINC04397313 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 6.2842 -0.2404 -0.6403 C 0 0 0 0 0 0 4.8874 0.3296 -0.5070 C 0 0 0 0 0 0 4.4728 1.3852 -1.3403 C 0 0 0 0 0 0 3.1734 1.9198 -1.2262 C 0 0 0 0 0 0 2.2740 1.3893 -0.2629 C 0 0 0 0 0 0 2.6939 0.3223 0.5756 C 0 0 0 0 0 0 3.9970 -0.1994 0.4458 C 0 0 0 0 0 0 1.7645 -0.2750 1.6187 C 0 0 0 0 0 0 0.9545 1.9297 -0.1375 N 0 0 0 0 0 0 0.7658 2.9774 0.7096 C 0 0 0 0 0 0 1.6576 3.4099 1.4469 O 0 0 0 0 0 0 -0.6025 3.6710 0.7579 C 0 0 1 0 0 0 -0.4887 5.0045 0.0322 C 0 0 0 0 0 0 -1.1215 6.0513 0.3762 N 0 0 0 0 0 0 -0.9452 7.2490 -0.4303 C 0 0 2 0 0 0 0.0995 7.3479 -0.7347 H 0 0 0 0 0 0 -1.3550 8.5087 0.3635 C 0 0 0 0 0 0 -2.4113 9.1698 -0.5505 C 0 0 2 0 0 0 -2.5653 10.2279 -0.3362 H 0 0 0 0 0 0 -3.6984 8.3279 -0.4215 C 0 0 0 0 0 0 -3.3451 7.0577 -1.2188 C 0 0 0 0 0 0 -1.8860 7.3303 -1.6795 C 0 0 1 0 0 0 -1.9148 8.8555 -1.9757 C 0 0 0 0 0 0 -2.8893 9.3050 -3.1001 C 0 0 0 0 0 0 -0.5490 9.5052 -2.3307 C 0 0 0 0 0 0 -1.4498 6.4498 -2.8637 C 0 0 0 0 0 0 -1.6231 2.7596 0.1017 C 0 0 0 0 0 0 -1.3841 1.7572 -0.6349 N 0 0 0 0 0 0 -0.0615 1.3623 -0.8608 C 0 0 0 0 0 0 0.1677 0.4875 -1.6937 O 0 0 0 0 0 0 -2.9330 3.0815 0.3710 O 0 0 0 0 0 0 2.7647 3.0578 -2.1463 C 0 0 0 0 0 0 6.9855 0.5220 -0.9807 H 0 0 0 0 0 0 6.6420 -0.6220 0.3164 H 0 0 0 0 0 0 6.2883 -1.0586 -1.3607 H 0 0 0 0 0 0 5.1583 1.7852 -2.0732 H 0 0 0 0 0 0 4.3181 -1.0121 1.0811 H 0 0 0 0 0 0 0.8785 -0.6959 1.1432 H 0 0 0 0 0 0 2.2532 -1.0731 2.1776 H 0 0 0 0 0 0 1.4522 0.4876 2.3322 H 0 0 0 0 0 0 0.1795 4.9941 -0.8350 H 0 0 0 0 0 0 -0.8776 3.8427 1.7992 H 0 0 0 0 0 0 -1.7572 8.2792 1.3515 H 0 0 0 0 0 0 -0.4994 9.1652 0.5219 H 0 0 0 0 0 0 -3.9438 8.1026 0.6173 H 0 0 0 0 0 0 -4.5604 8.8398 -0.8497 H 0 0 0 0 0 0 -3.4499 6.1560 -0.6155 H 0 0 0 0 0 0 -4.0176 6.9298 -2.0665 H 0 0 0 0 0 0 -2.9758 10.3916 -3.1202 H 0 0 0 0 0 0 -2.5235 8.9961 -4.0794 H 0 0 0 0 0 0 -3.9029 8.9205 -3.0146 H 0 0 0 0 0 0 0.2473 9.3372 -1.6097 H 0 0 0 0 0 0 -0.1841 9.1424 -3.2918 H 0 0 0 0 0 0 -0.6518 10.5873 -2.4166 H 0 0 0 0 0 0 -1.5355 5.3910 -2.6231 H 0 0 0 0 0 0 -2.0725 6.6288 -3.7397 H 0 0 0 0 0 0 -0.4160 6.6478 -3.1460 H 0 0 0 0 0 0 -3.4412 2.4458 -0.1106 H 0 0 0 0 0 0 2.5513 3.9562 -1.5674 H 0 0 0 0 0 0 3.5560 3.2984 -2.8565 H 0 0 0 0 0 0 1.8775 2.7867 -2.7187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 12 42 1 0 0 0 12 13 1 0 0 0 13 41 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 M END > ZINC04397313 > 12_S_10_27_13_42 > 15_R_14_22_17_16 > 18_S_23_17_20_19 > 22_S_15_23_21_26 > 46.0635 > 6.66887e-05 > 1 > 12_S_10_27_13_42 > 15_R_14_22_17_16 > 18_S_23_17_20_19 > 22_S_15_23_21_26 > 12_S_10_27_13_42 > 15_R_14_22_17_16 > 18_S_23_17_20_19 > 22_S_15_23_21_26 > ZINC04397313-562 $$$$ ZINC04410848 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 1.4769 0.6625 2.2131 C 0 0 0 0 0 0 0.1124 0.1039 1.7567 C 0 0 0 0 0 0 -0.8767 0.2084 2.9379 C 0 0 0 0 0 0 0.2805 -1.3993 1.4460 C 0 0 0 0 0 0 -0.4509 0.8607 0.5045 C 0 0 0 0 0 0 0.4282 0.7242 -0.7658 C 0 0 0 0 0 0 -0.2056 1.4052 -1.9922 C 0 0 0 0 0 0 -0.5177 2.8872 -1.7341 C 0 0 0 0 0 0 -1.3839 3.0422 -0.4713 C 0 0 0 0 0 0 -0.7465 2.3626 0.7532 C 0 0 0 0 0 0 0.7100 3.5916 -1.5882 O 0 0 0 0 0 0 0.8055 4.8796 -1.9518 C 0 0 0 0 0 0 -0.1080 5.5634 -2.4166 O 0 0 0 0 0 0 2.2033 5.4395 -1.7146 C 0 0 0 0 0 0 2.3629 6.8992 -2.1812 C 0 0 0 0 0 0 3.8192 7.3578 -2.1535 C 0 0 0 0 0 0 4.6267 6.7591 -1.4463 O 0 0 0 0 0 0 4.0996 8.4214 -2.9255 N 0 0 0 0 0 0 5.3296 9.1002 -3.1506 C 0 0 0 0 0 0 6.5854 8.6707 -2.6559 C 0 0 0 0 0 0 7.7518 9.4080 -2.9466 C 0 0 0 0 0 0 7.6902 10.5788 -3.7327 C 0 0 0 0 0 0 6.4382 11.0025 -4.2244 C 0 0 0 0 0 0 5.2699 10.2705 -3.9376 C 0 0 0 0 0 0 8.9371 11.3628 -4.0450 C 0 0 0 0 0 0 8.8347 12.3945 -4.7466 O 0 0 0 0 0 0 1.4169 1.7130 2.4962 H 0 0 0 0 0 0 1.8506 0.1227 3.0838 H 0 0 0 0 0 0 2.2373 0.5737 1.4378 H 0 0 0 0 0 0 -1.8802 -0.1054 2.6489 H 0 0 0 0 0 0 -0.5678 -0.4214 3.7730 H 0 0 0 0 0 0 -0.9450 1.2224 3.3310 H 0 0 0 0 0 0 1.0762 -1.5855 0.7253 H 0 0 0 0 0 0 0.5425 -1.9643 2.3413 H 0 0 0 0 0 0 -0.6382 -1.8309 1.0474 H 0 0 0 0 0 0 -1.4086 0.3931 0.2682 H 0 0 0 0 0 0 0.5960 -0.3218 -1.0157 H 0 0 0 0 0 0 1.4118 1.1607 -0.5920 H 0 0 0 0 0 0 0.4552 1.3111 -2.8547 H 0 0 0 0 0 0 -1.1271 0.8856 -2.2564 H 0 0 0 0 0 0 -1.0622 3.2754 -2.5967 H 0 0 0 0 0 0 -1.5589 4.0987 -0.2645 H 0 0 0 0 0 0 -2.3655 2.6049 -0.6556 H 0 0 0 0 0 0 0.1723 2.8908 1.0082 H 0 0 0 0 0 0 -1.4219 2.4950 1.5965 H 0 0 0 0 0 0 2.4376 5.3610 -0.6528 H 0 0 0 0 0 0 2.9169 4.8030 -2.2386 H 0 0 0 0 0 0 1.9821 7.0071 -3.1979 H 0 0 0 0 0 0 1.7745 7.5612 -1.5455 H 0 0 0 0 0 0 3.3138 8.8105 -3.4181 H 0 0 0 0 0 0 6.6909 7.7807 -2.0564 H 0 0 0 0 0 0 8.7113 9.0821 -2.5708 H 0 0 0 0 0 0 6.3908 11.8987 -4.8267 H 0 0 0 0 0 0 4.3311 10.6260 -4.3331 H 0 0 0 0 0 0 10.0319 10.9568 -3.5952 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC04410848 > -13.9833 > 6.64139e-05 > 1 > ZINC04410848-563 $$$$ ZINC04427830 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 3.7422 15.0372 -3.4368 C 0 0 0 0 0 0 4.1729 13.6458 -3.5344 N 0 0 0 0 0 0 5.4086 13.4396 -4.2847 C 0 0 0 0 0 0 3.4639 12.6135 -3.0014 C 0 0 0 0 0 0 2.1254 12.7905 -2.5781 C 0 0 0 0 0 0 1.3930 11.7201 -2.0286 C 0 0 0 0 0 0 1.9743 10.4452 -1.8831 C 0 0 0 0 0 0 3.3084 10.2644 -2.2986 C 0 0 0 0 0 0 4.0422 11.3307 -2.8532 C 0 0 0 0 0 0 1.1637 9.3669 -1.2884 C 0 0 0 0 0 0 1.1033 8.0431 -1.5862 C 0 0 0 0 0 0 1.8053 7.1997 -2.7172 C 0 0 0 0 0 0 1.6245 5.9568 -2.6244 O 0 0 0 0 0 0 0.3352 7.1188 -0.8781 N 0 0 0 0 0 0 -0.6307 7.2305 0.0416 C 0 0 0 0 0 0 -1.0050 8.2799 0.5690 O 0 0 0 0 0 0 -1.2301 5.9179 0.4678 C 0 0 0 0 0 0 -1.8071 5.7956 1.7487 C 0 0 0 0 0 0 -2.3851 4.5746 2.1720 C 0 0 0 0 0 0 -2.3759 3.4706 1.2902 C 0 0 0 0 0 0 -1.8168 3.5752 -0.0049 C 0 0 0 0 0 0 -1.2544 4.8092 -0.4092 C 0 0 0 0 0 0 -1.8546 2.4553 -0.8117 O 0 0 0 0 0 0 -1.1801 2.5080 -2.0621 C 0 0 0 0 0 0 -2.9314 2.2864 1.7037 O 0 0 0 0 0 0 -1.9667 1.3489 2.1490 C 0 0 0 0 0 0 -2.9546 4.3870 3.4156 O 0 0 0 0 0 0 -3.0221 5.4986 4.2955 C 0 0 0 0 0 0 3.3873 15.2608 -2.4299 H 0 0 0 0 0 0 4.5542 15.7321 -3.6526 H 0 0 0 0 0 0 2.9319 15.2333 -4.1400 H 0 0 0 0 0 0 5.3049 12.5972 -4.9706 H 0 0 0 0 0 0 5.6755 14.3101 -4.8845 H 0 0 0 0 0 0 6.2353 13.2289 -3.6054 H 0 0 0 0 0 0 1.6301 13.7422 -2.6805 H 0 0 0 0 0 0 0.3697 11.8757 -1.7221 H 0 0 0 0 0 0 3.7767 9.2969 -2.1970 H 0 0 0 0 0 0 5.0576 11.1334 -3.1564 H 0 0 0 0 0 0 0.5669 9.7235 -0.4665 H 0 0 0 0 0 0 0.5610 6.2008 -1.2691 H 0 0 0 0 0 0 -1.7878 6.6619 2.3923 H 0 0 0 0 0 0 -0.8337 4.9203 -1.3982 H 0 0 0 0 0 0 -1.2395 1.5328 -2.5446 H 0 0 0 0 0 0 -0.1230 2.7502 -1.9394 H 0 0 0 0 0 0 -1.6403 3.2347 -2.7330 H 0 0 0 0 0 0 -2.4696 0.4505 2.5059 H 0 0 0 0 0 0 -1.2884 1.0565 1.3467 H 0 0 0 0 0 0 -1.3776 1.7542 2.9730 H 0 0 0 0 0 0 -3.5958 6.3179 3.8601 H 0 0 0 0 0 0 -3.5228 5.1983 5.2156 H 0 0 0 0 0 0 -2.0266 5.8553 4.5633 H 0 0 0 0 0 0 2.4225 7.7984 -3.6168 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 52 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC04427830 > -10.0347 > 8.76085e-05 > 1 > ZINC04427830-564 $$$$ ZINC04466330 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.2409 4.0400 -6.6272 C 0 0 0 0 0 0 -3.1495 3.2608 -5.9243 C 0 0 0 0 0 0 -3.0081 1.8770 -6.1533 C 0 0 0 0 0 0 -2.0044 1.1492 -5.4861 C 0 0 0 0 0 0 -1.1299 1.7979 -4.5880 C 0 0 0 0 0 0 -1.2833 3.1810 -4.3517 C 0 0 0 0 0 0 -2.2864 3.9102 -5.0185 C 0 0 0 0 0 0 -0.1619 1.0991 -3.9530 N 0 0 0 0 0 0 -0.2015 0.4203 -2.7365 C 0 0 0 0 0 0 0.8759 -0.1748 -2.3615 N 0 0 0 0 0 0 1.8396 0.0780 -3.3878 C 0 0 0 0 0 0 3.0560 -0.3034 -3.4698 N 0 0 0 0 0 0 3.6664 -1.0666 -2.4672 C 0 0 0 0 0 0 3.6186 -0.7195 -1.0955 C 0 0 0 0 0 0 4.2729 -1.5131 -0.1343 C 0 0 0 0 0 0 4.9978 -2.6517 -0.5327 C 0 0 0 0 0 0 5.0728 -2.9949 -1.8976 C 0 0 0 0 0 0 4.4112 -2.1995 -2.8564 C 0 0 0 0 0 0 5.8487 -4.2201 -2.3330 C 0 0 0 0 0 0 1.1966 0.9207 -4.4783 C 0 0 0 0 0 0 1.9359 2.2542 -4.7236 C 0 0 0 0 0 0 1.6470 2.6486 -6.1804 C 0 0 0 0 0 0 1.1927 1.3703 -6.9029 C 0 0 0 0 0 0 1.2285 0.2392 -5.8637 C 0 0 0 0 0 0 -1.8025 0.5046 -1.8766 S 0 0 0 0 0 0 -1.4348 -0.4313 -0.3611 C 0 0 0 0 0 0 -2.5566 -0.6056 0.6568 C 0 0 0 0 0 0 -3.7246 -0.7191 0.2241 O 0 0 0 0 0 0 -5.1537 4.0229 -6.0311 H 0 0 0 0 0 0 -3.9451 5.0790 -6.7744 H 0 0 0 0 0 0 -4.4595 3.6089 -7.6043 H 0 0 0 0 0 0 -3.6756 1.3632 -6.8293 H 0 0 0 0 0 0 -1.9131 0.0863 -5.6543 H 0 0 0 0 0 0 -0.6366 3.6827 -3.6472 H 0 0 0 0 0 0 -2.3966 4.9659 -4.8191 H 0 0 0 0 0 0 3.0662 0.1503 -0.7703 H 0 0 0 0 0 0 4.2090 -1.2476 0.9106 H 0 0 0 0 0 0 5.4900 -3.2580 0.2134 H 0 0 0 0 0 0 4.4638 -2.4615 -3.9027 H 0 0 0 0 0 0 5.1872 -5.0856 -2.3728 H 0 0 0 0 0 0 6.2831 -4.0720 -3.3219 H 0 0 0 0 0 0 6.6591 -4.4365 -1.6367 H 0 0 0 0 0 0 1.6643 3.0293 -4.0069 H 0 0 0 0 0 0 3.0128 2.1076 -4.6252 H 0 0 0 0 0 0 2.5269 3.0885 -6.6508 H 0 0 0 0 0 0 0.8546 3.3968 -6.2215 H 0 0 0 0 0 0 1.8284 1.1403 -7.7584 H 0 0 0 0 0 0 0.1795 1.5030 -7.2840 H 0 0 0 0 0 0 2.1670 -0.3026 -5.9919 H 0 0 0 0 0 0 0.4302 -0.4911 -5.9966 H 0 0 0 0 0 0 -1.1006 -1.4283 -0.6440 H 0 0 0 0 0 0 -0.5946 0.0478 0.1404 H 0 0 0 0 0 0 -2.2255 -0.6392 1.8623 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC04466330 > 41.1342 > 0.000122691 > 1 > ZINC04466330-565 $$$$ ZINC04467563 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.3651 4.9296 -5.2535 C 0 0 0 0 0 0 1.3752 5.4740 -3.8134 C 0 0 0 0 0 0 2.7455 5.3547 -3.1212 C 0 0 0 0 0 0 3.6316 6.6158 -3.1120 C 0 0 2 0 0 0 3.0474 7.7512 -2.2876 C 0 0 0 0 0 0 2.5933 8.8503 -2.7237 N 0 0 0 0 0 0 2.6466 9.1318 -4.0927 C 0 0 0 0 0 0 2.0868 10.1406 -4.5180 O 0 0 0 0 0 0 3.3319 8.3010 -4.9390 N 0 0 0 0 0 0 3.8922 7.1283 -4.5380 C 0 0 0 0 0 0 4.6107 6.4496 -5.2793 O 0 0 0 0 0 0 3.4759 8.6836 -6.3062 C 0 0 0 0 0 0 4.6610 9.3144 -6.7490 C 0 0 0 0 0 0 4.8008 9.6861 -8.1001 C 0 0 0 0 0 0 3.7599 9.4312 -9.0139 C 0 0 0 0 0 0 2.5772 8.8035 -8.5772 C 0 0 0 0 0 0 2.4339 8.4294 -7.2271 C 0 0 0 0 0 0 3.0371 7.5279 -0.9304 O 0 0 0 0 0 0 3.1692 4.3026 -2.5290 N 0 0 0 0 0 0 2.3843 3.0855 -2.4265 C 0 0 0 0 0 0 1.5757 3.0805 -1.1171 C 0 0 0 0 0 0 0.7324 1.8281 -0.9517 C 0 0 0 0 0 0 1.0643 0.8574 -0.0787 C 0 0 0 0 0 0 0.2392 -0.3950 0.1592 C 0 0 0 0 0 0 -1.1818 -0.2774 -0.4170 C 0 0 0 0 0 0 -1.1595 0.3468 -1.8176 C 0 0 0 0 0 0 -0.5355 1.7538 -1.7958 C 0 0 0 0 0 0 2.0157 5.5033 -5.9131 H 0 0 0 0 0 0 1.6943 3.8920 -5.3032 H 0 0 0 0 0 0 0.3603 4.9739 -5.6737 H 0 0 0 0 0 0 0.6208 4.9576 -3.2204 H 0 0 0 0 0 0 1.0483 6.5130 -3.8266 H 0 0 0 0 0 0 5.4670 9.5109 -6.0572 H 0 0 0 0 0 0 5.7084 10.1662 -8.4356 H 0 0 0 0 0 0 3.8688 9.7176 -10.0501 H 0 0 0 0 0 0 1.7784 8.6103 -9.2781 H 0 0 0 0 0 0 1.5208 7.9527 -6.9021 H 0 0 0 0 0 0 2.6634 8.3140 -0.5603 H 0 0 0 0 0 0 4.6027 6.3568 -2.6872 H 0 0 0 0 0 0 3.0643 2.2324 -2.4264 H 0 0 0 0 0 0 1.7385 2.9248 -3.2878 H 0 0 0 0 0 0 0.9189 3.9484 -1.0574 H 0 0 0 0 0 0 2.2638 3.1655 -0.2746 H 0 0 0 0 0 0 1.9753 0.9416 0.4969 H 0 0 0 0 0 0 0.1896 -0.5955 1.2299 H 0 0 0 0 0 0 0.7636 -1.2357 -0.2964 H 0 0 0 0 0 0 -1.7928 0.3417 0.2417 H 0 0 0 0 0 0 -1.6563 -1.2590 -0.4440 H 0 0 0 0 0 0 -2.1684 0.3928 -2.2292 H 0 0 0 0 0 0 -0.5840 -0.2956 -2.4858 H 0 0 0 0 0 0 -0.3295 2.0692 -2.8182 H 0 0 0 0 0 0 -1.2500 2.4695 -1.3874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 32 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 19 2 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC04467563 > 24.9209 > 7.47813e-05 > 1 > 4_R_10_5_3_39 > 4_R_10_5_3_39 > ZINC04467563-566 $$$$ ZINC04467563 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.2521 6.5930 -4.5055 C 0 0 0 0 0 0 -0.5384 6.7567 -3.0047 C 0 0 0 0 0 0 0.7634 6.7741 -2.2284 C 0 0 0 0 0 0 1.5888 8.0533 -2.0911 C 0 0 2 0 0 0 0.9609 9.3880 -2.4622 C 0 0 0 0 0 0 1.2703 10.1327 -3.4334 N 0 0 0 0 0 0 2.3438 9.7940 -4.2653 C 0 0 0 0 0 0 2.5487 10.4526 -5.2792 O 0 0 0 0 0 0 3.1485 8.7334 -3.9408 N 0 0 0 0 0 0 2.8914 7.9044 -2.8987 C 0 0 0 0 0 0 3.6379 6.9791 -2.5546 O 0 0 0 0 0 0 4.3233 8.4947 -4.7168 C 0 0 0 0 0 0 5.5948 8.8603 -4.2168 C 0 0 0 0 0 0 6.7522 8.6131 -4.9797 C 0 0 0 0 0 0 6.6475 8.0026 -6.2441 C 0 0 0 0 0 0 5.3841 7.6397 -6.7484 C 0 0 0 0 0 0 4.2240 7.8833 -5.9884 C 0 0 0 0 0 0 -0.0653 9.7627 -1.6296 O 0 0 0 0 0 0 0.7653 4.2946 -1.8323 C 0 0 0 0 0 0 1.9271 3.3216 -2.0784 C 0 0 0 0 0 0 1.4502 1.9007 -2.3232 C 0 0 0 0 0 0 1.5551 1.3131 -3.5316 C 0 0 0 0 0 0 1.1374 -0.1172 -3.8235 C 0 0 0 0 0 0 0.9246 -0.9388 -2.5418 C 0 0 0 0 0 0 0.1486 -0.1347 -1.4925 C 0 0 0 0 0 0 0.8933 1.1575 -1.1126 C 0 0 0 0 0 0 0.3218 7.4295 -4.9065 H 0 0 0 0 0 0 0.2984 5.6759 -4.7202 H 0 0 0 0 0 0 -1.1850 6.5491 -5.0692 H 0 0 0 0 0 0 -1.1890 5.9537 -2.6590 H 0 0 0 0 0 0 -1.1151 7.6629 -2.8214 H 0 0 0 0 0 0 5.6932 9.3324 -3.2501 H 0 0 0 0 0 0 7.7228 8.8962 -4.5978 H 0 0 0 0 0 0 7.5370 7.8197 -6.8308 H 0 0 0 0 0 0 5.3067 7.1815 -7.7241 H 0 0 0 0 0 0 3.2617 7.6113 -6.3963 H 0 0 0 0 0 0 -0.3006 10.6398 -1.9107 H 0 0 0 0 0 0 1.8933 8.1374 -1.0462 H 0 0 0 0 0 0 0.0567 4.2298 -2.6573 H 0 0 0 0 0 0 0.2376 4.0467 -0.9101 H 0 0 0 0 0 0 2.6152 3.3117 -1.2316 H 0 0 0 0 0 0 2.5075 3.6530 -2.9417 H 0 0 0 0 0 0 1.9572 1.8593 -4.3735 H 0 0 0 0 0 0 1.8963 -0.5955 -4.4444 H 0 0 0 0 0 0 0.2200 -0.0923 -4.4128 H 0 0 0 0 0 0 1.8916 -1.2309 -2.1290 H 0 0 0 0 0 0 0.4007 -1.8668 -2.7759 H 0 0 0 0 0 0 -0.0217 -0.7430 -0.6029 H 0 0 0 0 0 0 -0.8381 0.1100 -1.8884 H 0 0 0 0 0 0 0.2209 1.7948 -0.5395 H 0 0 0 0 0 0 1.7294 0.9151 -0.4546 H 0 0 0 0 0 0 1.2432 5.6879 -1.6881 N 0 3 0 0 0 0 2.1817 5.7584 -1.2855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 31 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 52 2 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04467563 > 40.9614 > 0.000146482 > 1 > 4_R_10_5_3_38 > 4_R_10_5_3_38 > ZINC04467563-567 $$$$ ZINC04468424 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 6.1888 6.5346 -3.8318 C 0 0 0 0 0 0 5.1549 7.0484 -2.8024 C 0 0 0 0 0 0 4.3097 8.1516 -3.4749 C 0 0 0 0 0 0 5.9224 7.6292 -1.5945 C 0 0 0 0 0 0 4.2335 5.8913 -2.3319 C 0 0 0 0 0 0 4.3843 4.7674 -2.8209 O 0 0 0 0 0 0 3.2056 6.2029 -1.3084 C 0 0 0 0 0 0 2.3769 5.3183 -0.7005 C 0 0 0 0 0 0 1.3692 5.7322 0.2954 C 0 0 0 0 0 0 1.4806 6.7275 1.2121 C 0 0 0 0 0 0 2.6458 7.6013 1.4847 C 0 0 0 0 0 0 3.8093 7.1967 1.4618 O 0 0 0 0 0 0 2.3702 9.0815 1.8555 C 0 0 0 0 0 0 3.6961 9.8734 1.9421 C 0 0 0 0 0 0 1.4871 9.7331 0.7699 C 0 0 0 0 0 0 1.6667 9.1570 3.2269 C 0 0 0 0 0 0 0.2093 4.9626 0.3351 N 0 0 0 0 0 0 0.1385 3.7211 -0.1928 C 0 0 0 0 0 0 -1.0178 2.9388 -0.0226 C 0 0 0 0 0 0 -1.0798 1.6335 -0.5549 C 0 0 0 0 0 0 0.0325 1.1200 -1.2600 C 0 0 0 0 0 0 1.1943 1.8994 -1.4368 C 0 0 0 0 0 0 1.2493 3.2019 -0.9045 C 0 0 0 0 0 0 2.3387 3.9804 -1.0828 N 0 0 0 0 0 0 -2.3184 0.8039 -0.3680 C 0 0 0 0 0 0 -3.2764 1.2980 0.2679 O 0 0 0 0 0 0 5.7007 6.1190 -4.7149 H 0 0 0 0 0 0 6.8502 7.3322 -4.1699 H 0 0 0 0 0 0 6.8159 5.7485 -3.4080 H 0 0 0 0 0 0 3.6293 8.6368 -2.7749 H 0 0 0 0 0 0 4.9433 8.9321 -3.8965 H 0 0 0 0 0 0 3.7069 7.7460 -4.2891 H 0 0 0 0 0 0 6.4720 6.8500 -1.0638 H 0 0 0 0 0 0 6.6451 8.3825 -1.9079 H 0 0 0 0 0 0 5.2596 8.1039 -0.8703 H 0 0 0 0 0 0 3.1338 7.2427 -1.0476 H 0 0 0 0 0 0 0.6425 6.8880 1.8705 H 0 0 0 0 0 0 4.2461 9.8351 1.0005 H 0 0 0 0 0 0 3.5221 10.9236 2.1764 H 0 0 0 0 0 0 4.3515 9.4718 2.7167 H 0 0 0 0 0 0 0.5004 9.2714 0.7124 H 0 0 0 0 0 0 1.3327 10.7938 0.9687 H 0 0 0 0 0 0 1.9442 9.6489 -0.2174 H 0 0 0 0 0 0 2.2349 8.6271 3.9933 H 0 0 0 0 0 0 1.5586 10.1899 3.5586 H 0 0 0 0 0 0 0.6662 8.7250 3.2024 H 0 0 0 0 0 0 -0.5545 5.2125 0.9408 H 0 0 0 0 0 0 -1.8724 3.3189 0.5173 H 0 0 0 0 0 0 -0.0221 0.1192 -1.6647 H 0 0 0 0 0 0 2.0308 1.4919 -1.9827 H 0 0 0 0 0 0 3.0303 3.6771 -1.7585 H 0 0 0 0 0 0 -2.3476 -0.3482 -0.8538 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC04468424 > 30.8176 > 9.74102e-05 > 1 > ZINC04468424-568 $$$$ ZINC04469950 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.1958 4.9338 0.9662 C 0 0 0 0 0 0 -1.1535 3.4175 1.2040 C 0 0 0 0 0 0 -0.5451 2.6671 0.0184 C 0 0 0 0 0 0 0.9664 2.4255 0.1470 C 0 0 2 0 0 0 1.7413 2.6727 -1.1361 C 0 0 0 0 0 0 2.1863 1.7931 -1.9336 N 0 0 0 0 0 0 1.9852 0.4381 -1.6393 C 0 0 0 0 0 0 2.2460 -0.4065 -2.4952 O 0 0 0 0 0 0 1.5759 0.0625 -0.3856 N 0 0 0 0 0 0 1.1821 0.9627 0.5536 C 0 0 0 0 0 0 0.9774 0.6570 1.7352 O 0 0 0 0 0 0 1.3985 -1.3730 -0.0782 C 0 0 0 0 0 0 -0.0509 -1.8245 -0.2038 C 0 0 0 0 0 0 -0.8690 -1.9310 0.9408 C 0 0 0 0 0 0 -2.2136 -2.3314 0.8159 C 0 0 0 0 0 0 -2.7461 -2.6283 -0.4535 C 0 0 0 0 0 0 -1.9340 -2.5186 -1.5990 C 0 0 0 0 0 0 -0.5903 -2.1148 -1.4744 C 0 0 0 0 0 0 1.9807 4.0009 -1.4051 O 0 0 0 0 0 0 -1.1969 2.2499 -1.0014 N 0 0 0 0 0 0 -2.6390 2.3586 -1.1068 C 0 0 0 0 0 0 -3.2956 1.1000 -0.5120 C 0 0 0 0 0 0 -4.8017 1.0624 -0.6982 C 0 0 0 0 0 0 -5.3885 0.1931 -1.5434 C 0 0 0 0 0 0 -6.8895 0.0714 -1.7362 C 0 0 0 0 0 0 -7.6801 0.7684 -0.6163 C 0 0 0 0 0 0 -7.0801 2.1414 -0.2892 C 0 0 0 0 0 0 -5.6141 2.0211 0.1653 C 0 0 0 0 0 0 -0.1952 5.3388 0.8098 H 0 0 0 0 0 0 -1.7945 5.1851 0.0901 H 0 0 0 0 0 0 -1.6312 5.4483 1.8228 H 0 0 0 0 0 0 -2.1511 3.0393 1.4247 H 0 0 0 0 0 0 -0.5731 3.2054 2.1028 H 0 0 0 0 0 0 2.0161 -2.0132 -0.7105 H 0 0 0 0 0 0 1.7547 -1.5894 0.9307 H 0 0 0 0 0 0 -0.4689 -1.6969 1.9173 H 0 0 0 0 0 0 -2.8368 -2.4085 1.6949 H 0 0 0 0 0 0 -3.7778 -2.9340 -0.5487 H 0 0 0 0 0 0 -2.3405 -2.7409 -2.5747 H 0 0 0 0 0 0 0.0269 -2.0273 -2.3579 H 0 0 0 0 0 0 2.3995 3.9934 -2.2536 H 0 0 0 0 0 0 1.3825 3.0632 0.9273 H 0 0 0 0 0 0 -3.0276 3.2698 -0.6523 H 0 0 0 0 0 0 -2.9050 2.4323 -2.1622 H 0 0 0 0 0 0 -2.8580 0.2209 -0.9868 H 0 0 0 0 0 0 -3.0738 1.0033 0.5510 H 0 0 0 0 0 0 -4.7769 -0.4692 -2.1400 H 0 0 0 0 0 0 -7.1415 0.5050 -2.7045 H 0 0 0 0 0 0 -7.1618 -0.9836 -1.7808 H 0 0 0 0 0 0 -8.7272 0.8680 -0.9045 H 0 0 0 0 0 0 -7.6654 0.1480 0.2812 H 0 0 0 0 0 0 -7.1344 2.7749 -1.1758 H 0 0 0 0 0 0 -7.6692 2.6398 0.4813 H 0 0 0 0 0 0 -5.5729 1.6589 1.1932 H 0 0 0 0 0 0 -5.1578 3.0104 0.1648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 33 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 20 2 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC04469950 > -4.88255 > 8.99872e-05 > 1 > 4_R_10_5_3_42 > 4_R_10_5_3_42 > ZINC04469950-569 $$$$ ZINC04469950 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.5210 1.9206 -1.8638 C 0 0 0 0 0 0 -0.1667 2.8214 -0.6701 C 0 0 0 0 0 0 -0.3177 2.0544 0.6290 C 0 0 0 0 0 0 0.8292 1.2106 1.1903 C 0 0 2 0 0 0 2.1794 1.2192 0.4879 C 0 0 0 0 0 0 2.6626 0.3044 -0.2380 N 0 0 0 0 0 0 1.9619 -0.8968 -0.4033 C 0 0 0 0 0 0 2.3268 -1.6928 -1.2610 O 0 0 0 0 0 0 0.8819 -1.1670 0.3951 N 0 0 0 0 0 0 0.3711 -0.2561 1.2600 C 0 0 0 0 0 0 -0.5261 -0.5063 2.0753 O 0 0 0 0 0 0 0.1168 -2.4171 0.1949 C 0 0 0 0 0 0 -1.2207 -2.1777 -0.4968 C 0 0 0 0 0 0 -2.4321 -2.3746 0.1994 C 0 0 0 0 0 0 -3.6639 -2.1536 -0.4469 C 0 0 0 0 0 0 -3.6897 -1.7309 -1.7898 C 0 0 0 0 0 0 -2.4829 -1.5281 -2.4867 C 0 0 0 0 0 0 -1.2509 -1.7527 -1.8421 C 0 0 0 0 0 0 2.8887 2.3807 0.6721 O 0 0 0 0 0 0 -2.7790 2.5167 0.8428 C 0 0 0 0 0 0 -3.6888 1.3371 0.4731 C 0 0 0 0 0 0 -5.0052 1.7830 -0.1360 C 0 0 0 0 0 0 -5.2935 1.5727 -1.4355 C 0 0 0 0 0 0 -6.6101 1.9522 -2.0888 C 0 0 0 0 0 0 -7.7065 2.2640 -1.0574 C 0 0 0 0 0 0 -7.1623 3.1326 0.0826 C 0 0 0 0 0 0 -6.0028 2.4349 0.8159 C 0 0 0 0 0 0 0.1406 1.0568 -1.9364 H 0 0 0 0 0 0 -1.5456 1.5510 -1.8120 H 0 0 0 0 0 0 -0.4261 2.4728 -2.7996 H 0 0 0 0 0 0 -0.7925 3.7127 -0.6735 H 0 0 0 0 0 0 0.8443 3.2140 -0.7748 H 0 0 0 0 0 0 0.6627 -3.1702 -0.3767 H 0 0 0 0 0 0 -0.0525 -2.8948 1.1621 H 0 0 0 0 0 0 -2.4229 -2.7082 1.2279 H 0 0 0 0 0 0 -4.5909 -2.3231 0.0830 H 0 0 0 0 0 0 -4.6366 -1.5808 -2.2897 H 0 0 0 0 0 0 -2.5034 -1.2271 -3.5247 H 0 0 0 0 0 0 -0.3292 -1.6264 -2.3938 H 0 0 0 0 0 0 3.7322 2.2228 0.2635 H 0 0 0 0 0 0 1.0055 1.5332 2.2183 H 0 0 0 0 0 0 -3.1976 3.0953 1.6676 H 0 0 0 0 0 0 -2.6807 3.1915 -0.0050 H 0 0 0 0 0 0 -3.1753 0.6905 -0.2392 H 0 0 0 0 0 0 -3.8998 0.7164 1.3453 H 0 0 0 0 0 0 -4.5685 1.1057 -2.0873 H 0 0 0 0 0 0 -6.4373 2.8176 -2.7297 H 0 0 0 0 0 0 -6.9379 1.1400 -2.7392 H 0 0 0 0 0 0 -8.5484 2.7579 -1.5451 H 0 0 0 0 0 0 -8.0974 1.3324 -0.6449 H 0 0 0 0 0 0 -6.8209 4.0849 -0.3259 H 0 0 0 0 0 0 -7.9599 3.3715 0.7877 H 0 0 0 0 0 0 -6.4007 1.6564 1.4689 H 0 0 0 0 0 0 -5.5065 3.1593 1.4608 H 0 0 0 0 0 0 -1.4465 2.0476 1.2852 N 0 3 0 0 0 0 -1.4910 1.4188 2.0942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 32 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 55 2 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04469950 > 10.9664 > 9.49322e-05 > 1 > 4_R_10_5_3_41 > 4_R_10_5_3_41 > ZINC04469950-570 $$$$ ZINC04505290 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 8.1673 -1.4826 -1.5713 C 0 0 0 0 0 0 7.2076 -2.4445 -0.8434 C 0 0 0 0 0 0 7.9497 -3.0060 0.3888 C 0 0 0 0 0 0 6.8711 -3.6308 -1.7682 C 0 0 0 0 0 0 5.9117 -1.7001 -0.4753 C 0 0 0 0 0 0 5.1246 -1.1229 -1.4986 C 0 0 0 0 0 0 3.9219 -0.4554 -1.2009 C 0 0 0 0 0 0 3.4675 -0.3543 0.1283 C 0 0 0 0 0 0 4.2531 -0.9136 1.1561 C 0 0 0 0 0 0 5.4578 -1.5803 0.8606 C 0 0 0 0 0 0 2.1789 0.3501 0.4451 C 0 0 2 0 0 0 2.3427 1.4256 0.4562 H 0 0 0 0 0 0 1.2243 -0.2319 1.4619 C 0 0 0 0 0 0 0.7985 -0.1249 0.0087 C 0 0 2 0 0 0 0.0786 0.6539 -0.2323 H 0 0 0 0 0 0 0.6721 -1.3644 -0.8154 C 0 0 0 0 0 0 0.9316 -1.3658 -2.0180 O 0 0 0 0 0 0 0.1555 -2.4166 -0.1642 N 0 0 0 0 0 0 -0.0149 -3.6558 -0.6898 N 0 0 0 0 0 0 -0.6416 -4.5522 -0.0011 C 0 0 0 0 0 0 -1.4235 -4.3105 1.2349 C 0 0 0 0 0 0 -2.3227 -3.2189 1.3050 C 0 0 0 0 0 0 -3.0747 -2.9760 2.4682 C 0 0 0 0 0 0 -2.9415 -3.8330 3.5735 C 0 0 0 0 0 0 -2.0695 -4.9355 3.5078 C 0 0 0 0 0 0 -1.3103 -5.1951 2.3374 C 0 0 0 0 0 0 -0.4506 -6.2667 2.2229 O 0 0 0 0 0 0 -0.4540 -7.2576 3.2518 C 0 0 0 0 0 0 0.3998 -8.4718 2.8758 C 0 0 0 0 0 0 0.4940 -8.7736 1.6653 O 0 0 0 0 0 0 8.4047 -0.6205 -0.9470 H 0 0 0 0 0 0 9.1066 -1.9740 -1.8260 H 0 0 0 0 0 0 7.7420 -1.1045 -2.5007 H 0 0 0 0 0 0 7.3362 -3.7258 0.9325 H 0 0 0 0 0 0 8.8633 -3.5256 0.0986 H 0 0 0 0 0 0 8.2382 -2.2144 1.0811 H 0 0 0 0 0 0 6.4083 -3.3078 -2.7005 H 0 0 0 0 0 0 7.7627 -4.1999 -2.0320 H 0 0 0 0 0 0 6.1748 -4.3177 -1.2845 H 0 0 0 0 0 0 5.4279 -1.2016 -2.5314 H 0 0 0 0 0 0 3.3303 -0.0428 -2.0059 H 0 0 0 0 0 0 3.9290 -0.8449 2.1840 H 0 0 0 0 0 0 6.0092 -2.0042 1.6846 H 0 0 0 0 0 0 0.7395 0.4463 2.1603 H 0 0 0 0 0 0 1.4600 -1.2162 1.8641 H 0 0 0 0 0 0 -0.0734 -2.3372 0.8145 H 0 0 0 0 0 0 -0.5968 -5.5845 -0.3531 H 0 0 0 0 0 0 -2.4476 -2.5690 0.4506 H 0 0 0 0 0 0 -3.7574 -2.1398 2.5088 H 0 0 0 0 0 0 -3.5154 -3.6556 4.4714 H 0 0 0 0 0 0 -1.9985 -5.5756 4.3739 H 0 0 0 0 0 0 -1.4659 -7.6211 3.4329 H 0 0 0 0 0 0 -0.0679 -6.8344 4.1798 H 0 0 0 0 0 0 0.9181 -9.1037 3.8232 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC04505290 > 11_R_8_14_13_12 > 14_S_16_11_13_15 > 38.4204 > 7.49384e-05 > 1 > 11_R_8_14_13_12 > 14_S_16_11_13_15 > 11_R_8_14_13_12 > 14_S_16_11_13_15 > ZINC04505290-571 $$$$ ZINC04568503 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.3987 -0.8593 6.0668 C 0 0 0 0 0 0 1.2063 -2.3644 5.9788 C 0 0 0 0 0 0 0.5874 -3.0402 7.0518 C 0 0 0 0 0 0 0.4018 -4.4338 7.0039 C 0 0 0 0 0 0 0.8320 -5.1590 5.8787 C 0 0 0 0 0 0 1.4485 -4.4933 4.8032 C 0 0 0 0 0 0 1.6490 -3.0918 4.8453 C 0 0 0 0 0 0 2.2456 -2.3629 3.7804 N 0 0 0 0 0 0 2.9716 -2.7889 2.7340 C 0 0 0 0 0 0 3.3531 -3.9455 2.5648 O 0 0 0 0 0 0 3.3680 -1.6768 1.8151 C 0 0 0 0 0 0 2.4447 -0.7202 1.2495 C 0 0 0 0 0 0 3.0888 0.2213 0.4765 C 0 0 0 0 0 0 4.8003 -0.0718 0.4059 S 0 0 0 0 0 0 4.6806 -1.4831 1.4308 C 0 0 0 0 0 0 5.7476 -2.2608 1.7659 N 0 0 0 0 0 0 7.0507 -1.9350 1.8081 C 0 0 0 0 0 0 7.4902 -0.8022 1.6095 O 0 0 0 0 0 0 7.9992 -3.0621 2.1906 C 0 0 0 0 0 0 8.8573 -3.5127 0.9942 C 0 0 0 0 0 0 9.7267 -4.7197 1.3335 C 0 0 0 0 0 0 9.6640 -5.1904 2.4909 O 0 0 0 0 0 0 2.5324 1.4083 -0.2483 C 0 0 0 0 0 0 1.3861 2.0978 0.5021 C 0 0 0 0 0 0 0.0328 1.3852 0.3398 C 0 0 0 0 0 0 0.1053 -0.1526 0.3408 C 0 0 0 0 0 0 0.9459 -0.7506 1.4800 C 0 0 0 0 0 0 0.8439 -0.3549 5.2755 H 0 0 0 0 0 0 1.0482 -0.4687 7.0225 H 0 0 0 0 0 0 2.4551 -0.6043 5.9730 H 0 0 0 0 0 0 0.2549 -2.4942 7.9225 H 0 0 0 0 0 0 -0.0678 -4.9473 7.8303 H 0 0 0 0 0 0 0.6929 -6.2295 5.8372 H 0 0 0 0 0 0 1.7582 -5.0837 3.9537 H 0 0 0 0 0 0 2.1552 -1.3623 3.8272 H 0 0 0 0 0 0 5.5397 -3.2157 2.0286 H 0 0 0 0 0 0 8.6483 -2.7172 2.9961 H 0 0 0 0 0 0 7.4382 -3.9079 2.5909 H 0 0 0 0 0 0 8.2269 -3.7821 0.1473 H 0 0 0 0 0 0 9.5090 -2.7034 0.6659 H 0 0 0 0 0 0 3.3341 2.1348 -0.3882 H 0 0 0 0 0 0 2.2198 1.1219 -1.2530 H 0 0 0 0 0 0 1.2779 3.1182 0.1326 H 0 0 0 0 0 0 1.6485 2.1920 1.5569 H 0 0 0 0 0 0 -0.4280 1.7024 -0.5966 H 0 0 0 0 0 0 -0.6384 1.7236 1.1300 H 0 0 0 0 0 0 -0.9150 -0.5287 0.4256 H 0 0 0 0 0 0 0.4707 -0.5252 -0.6175 H 0 0 0 0 0 0 0.6951 -0.2542 2.4177 H 0 0 0 0 0 0 0.6187 -1.7845 1.5956 H 0 0 0 0 0 0 10.4360 -5.1654 0.4080 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC04568503 > -11.765 > 9.73901e-05 > 1 > ZINC04568503-572 $$$$ ZINC04637404 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -0.3037 5.9753 -7.3066 C 0 0 0 0 0 0 -0.8514 5.1906 -6.1134 C 0 0 0 0 0 0 -1.3215 6.1188 -5.1471 O 0 0 0 0 0 0 -1.8063 5.6235 -3.9537 C 0 0 0 0 0 0 -1.9681 4.2473 -3.6580 C 0 0 0 0 0 0 -2.4690 3.8341 -2.4033 C 0 0 0 0 0 0 -2.8077 4.8071 -1.4364 C 0 0 0 0 0 0 -2.6562 6.1753 -1.7250 C 0 0 0 0 0 0 -2.1602 6.5742 -2.9779 C 0 0 0 0 0 0 -2.0072 7.8934 -3.2726 O 0 0 0 0 0 0 -2.6360 2.3441 -2.1051 C 0 0 2 0 0 0 -2.1338 1.8149 -2.9171 H 0 0 0 0 0 0 -4.1367 1.9278 -2.1164 C 0 0 2 0 0 0 -4.6796 2.5824 -2.7981 H 0 0 0 0 0 0 -4.7479 2.0285 -0.7109 C 0 0 0 0 0 0 -6.2326 2.3217 -0.6493 C 0 0 0 0 0 0 -4.0618 1.9055 0.3597 N 0 0 0 0 0 0 -2.6748 1.6912 0.3239 C 0 0 0 0 0 0 -1.9577 1.9041 -0.8092 C 0 0 0 0 0 0 -0.4938 1.6659 -0.8379 C 0 0 0 0 0 0 0.2012 1.8324 -1.8407 O 0 0 0 0 0 0 0.1797 1.1609 0.4423 C 0 0 0 0 0 0 -0.5335 1.6237 1.7351 C 0 0 0 0 0 0 -2.0351 1.2638 1.6387 C 0 0 0 0 0 0 0.0881 0.8907 2.9387 C 0 0 0 0 0 0 -0.3590 3.1445 1.9543 C 0 0 0 0 0 0 -4.3458 0.4899 -2.6307 C 0 0 0 0 0 0 -3.4343 -0.3388 -2.6754 O 0 0 0 0 0 0 -5.6096 0.2580 -3.0228 O 0 0 0 0 0 0 -5.9545 -1.0224 -3.5181 C 0 0 0 0 0 0 -7.4235 -1.0670 -3.8770 C 0 0 0 0 0 0 -7.8952 -1.3008 -5.1113 C 0 0 0 0 0 0 -1.0781 6.5995 -7.7527 H 0 0 0 0 0 0 0.5177 6.6245 -7.0025 H 0 0 0 0 0 0 0.0700 5.3016 -8.0778 H 0 0 0 0 0 0 -0.0621 4.5660 -5.6913 H 0 0 0 0 0 0 -1.6633 4.5408 -6.4436 H 0 0 0 0 0 0 -1.7040 3.4918 -4.3815 H 0 0 0 0 0 0 -3.1839 4.5145 -0.4666 H 0 0 0 0 0 0 -2.9162 6.9193 -0.9864 H 0 0 0 0 0 0 -1.6468 7.9551 -4.1472 H 0 0 0 0 0 0 -6.5400 2.9501 -1.4851 H 0 0 0 0 0 0 -6.4802 2.8425 0.2763 H 0 0 0 0 0 0 -6.8008 1.3923 -0.6833 H 0 0 0 0 0 0 0.1940 0.0722 0.3914 H 0 0 0 0 0 0 1.2199 1.4870 0.4432 H 0 0 0 0 0 0 -2.5863 1.7016 2.4728 H 0 0 0 0 0 0 -2.1687 0.1840 1.7205 H 0 0 0 0 0 0 1.1496 1.1206 3.0405 H 0 0 0 0 0 0 -0.3991 1.1738 3.8728 H 0 0 0 0 0 0 -0.0021 -0.1919 2.8399 H 0 0 0 0 0 0 -0.8030 3.7368 1.1534 H 0 0 0 0 0 0 -0.8287 3.4667 2.8844 H 0 0 0 0 0 0 0.6952 3.4186 2.0114 H 0 0 0 0 0 0 -5.3513 -1.2561 -4.3970 H 0 0 0 0 0 0 -5.7488 -1.7836 -2.7639 H 0 0 0 0 0 0 -8.1166 -0.8953 -3.0660 H 0 0 0 0 0 0 -7.2297 -1.4754 -5.9447 H 0 0 0 0 0 0 -8.9578 -1.3202 -5.3066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 17 2 0 0 0 15 16 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC04637404 > 11_S_19_6_13_12 > 13_R_27_15_11_14 > 18.0695 > 5.42532e-05 > 1 > 11_S_19_6_13_12 > 13_R_27_15_11_14 > 11_S_19_6_13_12 > 13_R_27_15_11_14 > ZINC04637404-573 $$$$ ZINC04637404 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 0.9684 5.8657 -6.3902 C 0 0 0 0 0 0 0.0011 5.0948 -5.4904 C 0 0 0 0 0 0 -0.5861 6.0111 -4.5780 O 0 0 0 0 0 0 -1.4694 5.5139 -3.6414 C 0 0 0 0 0 0 -1.8804 4.1610 -3.5597 C 0 0 0 0 0 0 -2.7761 3.7342 -2.5537 C 0 0 0 0 0 0 -3.2817 4.6830 -1.6350 C 0 0 0 0 0 0 -2.8843 6.0300 -1.7128 C 0 0 0 0 0 0 -1.9820 6.4358 -2.7104 C 0 0 0 0 0 0 -1.5813 7.7330 -2.7954 O 0 0 0 0 0 0 -3.1931 2.2570 -2.4835 C 0 0 2 0 0 0 -2.9540 1.8092 -3.4500 H 0 0 0 0 0 0 -4.6989 2.0840 -2.2487 C 0 0 0 0 0 0 -2.5869 0.3816 -1.6891 H 0 0 0 0 0 0 -5.1611 1.8441 -0.9822 C 0 0 0 0 0 0 -6.6184 1.6889 -0.5717 C 0 0 0 0 0 0 -4.2766 1.7618 0.1088 N 0 0 0 0 0 0 -3.0216 1.5848 -0.0383 C 0 0 0 0 0 0 -2.4034 1.4247 -1.4326 C 0 0 2 0 0 0 -0.8678 1.5485 -1.5139 C 0 0 0 0 0 0 -0.2953 1.6582 -2.5979 O 0 0 0 0 0 0 -0.0396 1.3841 -0.2385 C 0 0 0 0 0 0 -0.6886 2.0187 1.0086 C 0 0 0 0 0 0 -2.1194 1.4574 1.1847 C 0 0 0 0 0 0 0.1498 1.6314 2.2430 C 0 0 0 0 0 0 -0.6973 3.5624 0.9142 C 0 0 0 0 0 0 -5.5305 2.1441 -3.4952 C 0 0 0 0 0 0 -5.0970 2.5655 -4.5697 O 0 0 0 0 0 0 -6.7833 1.6687 -3.3556 O 0 0 0 0 0 0 -7.7071 1.7342 -4.4309 C 0 0 0 0 0 0 -8.4818 3.0361 -4.4053 C 0 0 0 0 0 0 -8.4245 3.9678 -5.3690 C 0 0 0 0 0 0 0.4470 6.6446 -6.9469 H 0 0 0 0 0 0 1.7538 6.3407 -5.8020 H 0 0 0 0 0 0 1.4446 5.2002 -7.1102 H 0 0 0 0 0 0 0.5424 4.3141 -4.9530 H 0 0 0 0 0 0 -0.7684 4.6198 -6.1011 H 0 0 0 0 0 0 -1.5080 3.4262 -4.2568 H 0 0 0 0 0 0 -3.9726 4.3900 -0.8581 H 0 0 0 0 0 0 -3.2691 6.7522 -1.0079 H 0 0 0 0 0 0 -0.9894 7.8013 -3.5329 H 0 0 0 0 0 0 -7.2185 2.5182 -0.9471 H 0 0 0 0 0 0 -6.7257 1.6789 0.5138 H 0 0 0 0 0 0 -7.0288 0.7524 -0.9496 H 0 0 0 0 0 0 0.1119 0.3159 -0.0826 H 0 0 0 0 0 0 0.9474 1.8149 -0.4102 H 0 0 0 0 0 0 -2.6046 1.9460 2.0317 H 0 0 0 0 0 0 -2.0735 0.3986 1.4427 H 0 0 0 0 0 0 1.1735 1.9999 2.1620 H 0 0 0 0 0 0 -0.2731 2.0463 3.1592 H 0 0 0 0 0 0 0.2043 0.5495 2.3715 H 0 0 0 0 0 0 -1.2547 3.9286 0.0536 H 0 0 0 0 0 0 -1.1467 4.0135 1.7999 H 0 0 0 0 0 0 0.3144 3.9608 0.8263 H 0 0 0 0 0 0 -7.2112 1.6036 -5.3943 H 0 0 0 0 0 0 -8.4143 0.9110 -4.3301 H 0 0 0 0 0 0 -9.1088 3.2007 -3.5409 H 0 0 0 0 0 0 -7.7995 3.8338 -6.2407 H 0 0 0 0 0 0 -8.9979 4.8807 -5.2984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 27 1 0 0 0 13 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC04637404 > 11_R_13_6_19_12 > 19_R_20_18_11_14 > 34.8127 > 5.65041e-05 > 1 > 11_R_13_6_19_12 > 19_R_20_18_11_14 > 11_R_13_6_19_12 > 19_R_20_18_11_14 > ZINC04637404-574 $$$$