ZINC03776439 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.5379 -0.7640 1.9066 C 0 0 0 0 0 0 -3.6307 -0.3116 1.2830 N 0 0 0 0 0 0 -3.5045 0.2882 0.0823 C 0 0 0 0 0 0 -2.2171 0.4274 -0.4873 C 0 0 0 0 0 0 -1.1460 -0.0909 0.2904 C 0 0 0 0 0 0 -1.2652 -0.7051 1.5043 N 0 0 0 0 0 0 0.0007 0.1724 -0.4485 N 0 0 0 0 0 0 -0.4606 0.7601 -1.6129 C 0 0 0 0 0 0 -1.7498 0.9637 -1.6768 N 0 0 0 0 0 0 1.3894 -0.1916 -0.1639 C 0 0 2 0 0 0 1.7515 -0.3099 1.3215 C 0 0 0 0 0 0 3.2821 -0.2560 1.3543 C 0 0 0 0 0 0 3.6988 0.5901 0.1402 C 0 0 2 0 0 0 2.4050 0.8513 -0.6572 C 0 0 1 0 0 0 2.6987 0.7091 -2.0263 O 0 0 0 0 0 0 4.6286 -0.1289 -0.6652 O 0 0 0 0 0 0 -4.6133 0.7224 -0.5215 N 0 0 0 0 0 0 -2.7082 -1.2392 2.8631 H 0 0 0 0 0 0 0.1935 1.0424 -2.4280 H 0 0 0 0 0 0 1.5838 -1.1536 -0.6424 H 0 0 0 0 0 0 1.3392 0.5340 1.8770 H 0 0 0 0 0 0 1.3684 -1.2247 1.7750 H 0 0 0 0 0 0 3.6481 0.1599 2.2936 H 0 0 0 0 0 0 3.6737 -1.2715 1.2747 H 0 0 0 0 0 0 4.1467 1.5361 0.4510 H 0 0 0 0 0 0 2.0406 1.8596 -0.4500 H 0 0 0 0 0 0 3.5354 0.2403 -1.9952 H 0 0 0 0 0 0 5.4239 -0.2579 -0.1672 H 0 0 0 0 0 0 -4.5221 1.1633 -1.4251 H 0 0 0 0 0 0 -5.5070 0.5920 -0.0773 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 9 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 10 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC03776439 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_7_14_11_20 > 13_R_16_14_12_25 > 14_S_15_13_10_26 > -3.11715 > 0.000114872 > 1 $$$$ ZINC03778256 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -2.7453 -1.9643 0.1485 C 0 0 0 0 0 0 -3.7780 -1.1335 -0.0365 N 0 0 0 0 0 0 -3.5488 0.1903 -0.1523 C 0 0 0 0 0 0 -2.2197 0.6692 -0.0748 C 0 0 0 0 0 0 -1.2275 -0.3289 0.1206 C 0 0 0 0 0 0 -1.4458 -1.6692 0.2465 N 0 0 0 0 0 0 -0.0272 0.3596 0.1641 N 0 0 0 0 0 0 -0.3687 1.6875 0.0028 C 0 0 0 0 0 0 -1.6440 1.9313 -0.1419 N 0 0 0 0 0 0 1.3054 -0.1981 0.3426 C 0 0 2 0 0 0 2.0513 0.3921 1.5120 C 0 0 0 0 0 0 3.3108 0.7040 1.2045 C 0 0 0 0 0 0 3.6398 0.4105 -0.2354 C 0 0 2 0 0 0 2.2544 0.0893 -0.8502 C 0 0 1 0 0 0 2.3941 -0.9954 -1.7306 O 0 0 0 0 0 0 4.4929 -0.7235 -0.3254 O 0 0 0 0 0 0 -4.5994 0.9943 -0.3334 N 0 0 0 0 0 0 -2.9951 -3.0135 0.2292 H 0 0 0 0 0 0 0.3649 2.4812 -0.0031 H 0 0 0 0 0 0 1.2237 -1.2719 0.5226 H 0 0 0 0 0 0 1.6006 0.4931 2.4886 H 0 0 0 0 0 0 4.0342 1.1138 1.8941 H 0 0 0 0 0 0 4.0974 1.2737 -0.7220 H 0 0 0 0 0 0 1.9057 0.9536 -1.4172 H 0 0 0 0 0 0 3.1975 -1.4101 -1.4188 H 0 0 0 0 0 0 5.3642 -0.4749 -0.0526 H 0 0 0 0 0 0 -5.5228 0.5978 -0.3920 H 0 0 0 0 0 0 -4.4334 1.9849 -0.4305 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC03778256 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_7_14_11_20 > 13_R_16_14_12_23 > 14_S_15_13_10_24 > -1.94163 > 0.000165188 > 1 $$$$ ZINC03778257 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.2954 -1.6700 0.6853 C 0 0 0 0 0 0 -2.8120 -1.9626 0.4999 C 0 0 0 0 0 0 -3.2697 0.3533 -0.1324 C 0 0 1 0 0 0 -1.7595 0.5920 -0.1342 C 0 0 2 0 0 0 -1.1695 -0.1812 1.0171 C 0 0 2 0 0 0 0.1085 0.4749 1.1768 N 0 0 0 0 0 0 -0.2015 1.7720 0.7791 C 0 0 0 0 0 0 -1.2885 1.9355 0.0951 N 0 0 0 0 0 0 1.3808 -0.2130 0.9674 C 0 0 2 0 0 0 2.5587 0.5364 1.5404 C 0 0 0 0 0 0 3.4429 0.8966 0.6107 C 0 0 0 0 0 0 3.0224 0.4871 -0.7751 C 0 0 2 0 0 0 1.7610 -0.3906 -0.5283 C 0 0 1 0 0 0 2.1925 -1.7146 -0.7325 O 0 0 0 0 0 0 4.0586 -0.2430 -1.4248 O 0 0 0 0 0 0 -3.8604 1.1284 -1.1857 N 0 0 0 0 0 0 -3.4637 -1.0524 -0.4613 N 0 0 2 0 0 0 -0.7477 -1.9211 -0.2245 H 0 0 0 0 0 0 -0.8827 -2.2847 1.4855 H 0 0 0 0 0 0 -2.9523 -2.9914 0.1657 H 0 0 0 0 0 0 -3.3215 -1.8764 1.4612 H 0 0 0 0 0 0 -3.7246 0.6093 0.8271 H 0 0 0 0 0 0 -1.3465 0.2441 -1.0862 H 0 0 0 0 0 0 -1.7391 0.0121 1.9292 H 0 0 0 0 0 0 0.4683 2.5742 1.0941 H 0 0 0 0 0 0 1.3268 -1.1831 1.4633 H 0 0 0 0 0 0 2.6534 0.7297 2.5986 H 0 0 0 0 0 0 4.3565 1.4391 0.8040 H 0 0 0 0 0 0 2.7642 1.3790 -1.3492 H 0 0 0 0 0 0 0.9547 -0.1622 -1.2259 H 0 0 0 0 0 0 3.0779 -1.5746 -1.0791 H 0 0 0 0 0 0 4.6986 0.3687 -1.7608 H 0 0 0 0 0 0 -3.5355 2.0749 -1.0236 H 0 0 0 0 0 0 -3.4101 0.8548 -2.0463 H 0 0 0 0 0 0 -4.4569 -1.2434 -0.5027 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 17 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 3 17 1 0 0 0 3 22 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 M END > ZINC03778257 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_17_16_4_22 > 4_S_8_3_5_23 > 5_R_6_4_1_24 > 9_R_6_13_10_26 > 12_R_15_13_11_29 > 13_S_14_12_9_30 > 16.5538 > 0.000104925 > 1 $$$$ ZINC03834079 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.6952 -1.5935 0.8076 C 0 0 0 0 0 0 -2.9437 -1.9049 -0.0607 C 0 0 0 0 0 0 -3.4620 0.4977 -0.3515 C 0 0 1 0 0 0 -2.2244 0.7959 0.5067 C 0 0 1 0 0 0 -1.1647 -0.2595 0.2949 C 0 0 1 0 0 0 -0.0170 0.3811 0.8923 N 0 0 0 0 0 0 -0.2767 1.7080 0.5519 C 0 0 0 0 0 0 -1.4981 2.0142 0.2501 N 0 0 0 0 0 0 1.2883 -0.2726 0.8189 C 0 0 2 0 0 0 2.3312 0.3285 1.7829 C 0 0 0 0 0 0 3.6659 0.2061 1.0478 C 0 0 0 0 0 0 3.2945 0.4426 -0.4168 C 0 0 2 0 0 0 1.9316 -0.2533 -0.5869 C 0 0 1 0 0 0 2.2558 -1.5660 -0.9773 O 0 0 0 0 0 0 4.2722 -0.0994 -1.2962 O 0 0 0 0 0 0 -3.1565 0.5613 -1.7602 N 0 0 0 0 0 0 -3.9586 -0.8361 -0.0112 N 0 0 2 0 0 0 -1.9468 -1.5446 1.8674 H 0 0 0 0 0 0 -0.9483 -2.3784 0.6843 H 0 0 0 0 0 0 -3.3988 -2.8432 0.2579 H 0 0 0 0 0 0 -2.6415 -2.0484 -1.0999 H 0 0 0 0 0 0 -4.2390 1.2342 -0.1371 H 0 0 0 0 0 0 -2.5435 0.8055 1.5536 H 0 0 0 0 0 0 -0.9566 -0.3778 -0.7720 H 0 0 0 0 0 0 0.5628 2.4047 0.5301 H 0 0 0 0 0 0 1.1355 -1.3127 1.1107 H 0 0 0 0 0 0 2.1336 1.3821 1.9802 H 0 0 0 0 0 0 2.3399 -0.1832 2.7458 H 0 0 0 0 0 0 4.4156 0.9064 1.4171 H 0 0 0 0 0 0 4.0560 -0.8050 1.1794 H 0 0 0 0 0 0 3.1790 1.5133 -0.5978 H 0 0 0 0 0 0 1.3240 0.2192 -1.3608 H 0 0 0 0 0 0 3.1369 -1.4538 -1.3378 H 0 0 0 0 0 0 5.0735 0.3968 -1.2048 H 0 0 0 0 0 0 -4.0174 0.5772 -2.2849 H 0 0 0 0 0 0 -2.7006 1.4525 -1.9118 H 0 0 0 0 0 0 -4.3335 -0.8013 0.9275 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 17 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 3 17 1 0 0 0 3 22 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 M END > ZINC03834079 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_17_16_4_22 > 4_R_8_3_5_23 > 5_S_6_4_1_24 > 9_R_6_13_10_26 > 12_R_15_13_11_31 > 13_S_14_12_9_32 > 23.6811 > 0.000123294 > 1 $$$$ ZINC03832329 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.7304 2.0158 0.1668 C 0 0 0 0 0 0 0.3751 1.9073 -0.0113 C 0 0 0 0 0 0 0.0188 0.5716 -0.1965 N 0 0 0 0 0 0 1.1663 -0.2098 -0.1269 C 0 0 0 0 0 0 2.2468 0.6813 0.0992 C 0 0 0 0 0 0 3.5069 0.0639 0.1959 C 0 0 0 0 0 0 3.6136 -1.2637 0.0715 N 0 0 0 0 0 0 2.5099 -1.9794 -0.1463 C 0 0 0 0 0 0 1.2545 -1.5587 -0.2697 N 0 0 0 0 0 0 4.6359 0.7418 0.4105 N 0 0 0 0 0 0 -1.3342 0.0677 -0.3936 C 0 0 2 0 0 0 -2.0837 0.6854 -1.5795 C 0 0 0 0 0 0 -3.5761 0.4849 -1.2605 C 0 0 0 0 0 0 -3.6649 0.0833 0.2247 C 0 0 2 0 0 0 -2.2610 0.3310 0.7955 C 0 0 1 0 0 0 -2.0358 -0.5599 1.8581 O 0 0 0 0 0 0 -3.9560 -1.3057 0.3343 O 0 0 0 0 0 0 2.3103 2.9117 0.3300 H 0 0 0 0 0 0 -0.3744 2.6861 -0.0168 H 0 0 0 0 0 0 2.6566 -3.0452 -0.2419 H 0 0 0 0 0 0 4.5911 1.6957 0.7285 H 0 0 0 0 0 0 5.4648 0.2157 0.6376 H 0 0 0 0 0 0 -1.2830 -1.0103 -0.5614 H 0 0 0 0 0 0 -1.8726 1.7515 -1.6637 H 0 0 0 0 0 0 -1.7977 0.2208 -2.5238 H 0 0 0 0 0 0 -4.0145 -0.2736 -1.9106 H 0 0 0 0 0 0 -4.1209 1.4120 -1.4429 H 0 0 0 0 0 0 -4.4229 0.6546 0.7637 H 0 0 0 0 0 0 -2.1690 1.3619 1.1409 H 0 0 0 0 0 0 -2.5486 -1.3242 1.6036 H 0 0 0 0 0 0 -4.8350 -1.4599 0.0196 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC03832329 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 11_R_3_15_12_23 > 14_R_17_15_13_28 > 15_S_16_14_11_29 > -61.5374 > 8.88455e-05 > 1 $$$$ ZINC01483030 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.6889 0.2749 -2.0865 C 0 0 0 0 0 0 3.8002 -0.1056 -1.4475 N 0 0 0 0 0 0 3.7299 -0.4414 -0.1436 C 0 0 0 0 0 0 2.4795 -0.3864 0.5159 C 0 0 0 0 0 0 1.3832 0.0246 -0.2894 C 0 0 0 0 0 0 1.4458 0.3756 -1.6070 N 0 0 0 0 0 0 0.2779 -0.0162 0.5497 N 0 0 0 0 0 0 0.7898 -0.3753 1.7844 C 0 0 0 0 0 0 2.0693 -0.6389 1.8157 N 0 0 0 0 0 0 -1.1046 0.3667 0.2572 C 0 0 1 0 0 0 -1.5952 0.0259 -1.1569 C 0 0 0 0 0 0 -3.1185 0.1654 -1.0690 C 0 0 2 0 0 0 -3.4857 -0.2385 0.3750 C 0 0 1 0 0 0 -2.1444 -0.3560 1.1295 C 0 0 2 0 0 0 -2.2821 0.2272 2.4068 O 0 0 0 0 0 0 -4.2851 0.7743 0.9770 O 0 0 0 0 0 0 -3.7608 -0.6569 -2.0210 O 0 0 0 0 0 0 4.8569 -0.8077 0.4714 N 0 0 0 0 0 0 2.8136 0.5337 -3.1292 H 0 0 0 0 0 0 0.1834 -0.4423 2.6785 H 0 0 0 0 0 0 -1.1850 1.4460 0.4005 H 0 0 0 0 0 0 -1.3173 -0.9992 -1.4084 H 0 0 0 0 0 0 -1.1765 0.6801 -1.9219 H 0 0 0 0 0 0 -3.3772 1.2093 -1.2585 H 0 0 0 0 0 0 -4.0141 -1.1934 0.4153 H 0 0 0 0 0 0 -1.8783 -1.4106 1.2262 H 0 0 0 0 0 0 -3.0847 0.7417 2.3105 H 0 0 0 0 0 0 -5.1327 0.7714 0.5561 H 0 0 0 0 0 0 -4.6580 -0.3764 -2.1219 H 0 0 0 0 0 0 4.8084 -1.0522 1.4496 H 0 0 0 0 0 0 5.7219 -0.8262 -0.0428 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC01483030 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_7_14_11_21 > 12_R_17_13_11_24 > 13_S_16_14_12_25 > 14_R_15_13_10_26 > 7.87992 > 0.000161857 > 1 $$$$ ZINC03600042 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.5857 -1.2943 -1.6458 C 0 0 0 0 0 0 3.7328 -0.7689 -1.2029 N 0 0 0 0 0 0 3.7037 0.1323 -0.2005 C 0 0 0 0 0 0 2.4571 0.5031 0.3562 C 0 0 0 0 0 0 1.3212 -0.1272 -0.2196 C 0 0 0 0 0 0 1.3405 -1.0456 -1.2292 N 0 0 0 0 0 0 0.2287 0.3962 0.4585 N 0 0 0 0 0 0 0.7791 1.2334 1.4138 C 0 0 0 0 0 0 2.0790 1.3617 1.3764 N 0 0 0 0 0 0 -1.1857 0.0482 0.3095 C 0 0 2 0 0 0 -1.6309 -0.2662 -1.1300 C 0 0 0 0 0 0 -3.1517 -0.0407 -1.1708 C 0 0 2 0 0 0 -3.4963 0.7728 0.0974 C 0 0 2 0 0 0 -2.1495 1.1748 0.7152 C 0 0 1 0 0 0 -2.3185 1.2696 2.1112 O 0 0 0 0 0 0 -4.1949 -0.0628 1.0145 O 0 0 0 0 0 0 -3.8516 -1.2788 -1.1781 O 0 0 0 0 0 0 4.8651 0.6327 0.2274 N 0 0 0 0 0 0 2.6801 -2.0143 -2.4475 H 0 0 0 0 0 0 0.1879 1.7607 2.1515 H 0 0 0 0 0 0 -1.3724 -0.8333 0.9257 H 0 0 0 0 0 0 -1.1522 0.4336 -1.8169 H 0 0 0 0 0 0 -1.3430 -1.2684 -1.4503 H 0 0 0 0 0 0 -3.4198 0.5181 -2.0694 H 0 0 0 0 0 0 -4.1130 1.6431 -0.1357 H 0 0 0 0 0 0 -1.8164 2.1283 0.3006 H 0 0 0 0 0 0 -3.0892 0.7213 2.2652 H 0 0 0 0 0 0 -4.7596 -0.5961 0.4623 H 0 0 0 0 0 0 -3.4476 -1.8457 -0.5341 H 0 0 0 0 0 0 4.8476 1.2997 0.9850 H 0 0 0 0 0 0 5.7256 0.3293 -0.1977 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03600042 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_7_14_11_21 > 12_R_17_13_11_24 > 13_R_16_14_12_25 > 14_S_15_13_10_26 > 4.80908 > 8.81907e-05 > 1 $$$$ ZINC03788179 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.7154 0.2455 2.0677 C 0 0 0 0 0 0 3.8264 -0.1096 1.4135 N 0 0 0 0 0 0 3.7517 -0.4126 0.1019 C 0 0 0 0 0 0 2.4975 -0.3511 -0.5496 C 0 0 0 0 0 0 1.4022 0.0305 0.2715 C 0 0 0 0 0 0 1.4690 0.3482 1.5973 N 0 0 0 0 0 0 0.2928 0.0020 -0.5627 N 0 0 0 0 0 0 0.8010 -0.3214 -1.8088 C 0 0 0 0 0 0 2.0824 -0.5737 -1.8533 N 0 0 0 0 0 0 -1.0911 0.3661 -0.2534 C 0 0 2 0 0 0 -1.5715 -0.0146 1.1540 C 0 0 0 0 0 0 -3.0963 0.1147 1.0776 C 0 0 1 0 0 0 -3.4679 -0.2553 -0.3744 C 0 0 2 0 0 0 -2.1297 -0.3426 -1.1386 C 0 0 1 0 0 0 -2.2789 0.2718 -2.3998 O 0 0 0 0 0 0 -4.2786 0.7659 -0.9463 O 0 0 0 0 0 0 -3.7269 -0.7367 2.0116 O 0 0 0 0 0 0 4.8783 -0.7540 -0.5281 N 0 0 0 0 0 0 2.8437 0.4787 3.1160 H 0 0 0 0 0 0 0.1904 -0.3705 -2.7012 H 0 0 0 0 0 0 -1.1809 1.4480 -0.3687 H 0 0 0 0 0 0 -1.1539 0.6233 1.9332 H 0 0 0 0 0 0 -1.2840 -1.0434 1.3779 H 0 0 0 0 0 0 -3.3623 1.1513 1.2949 H 0 0 0 0 0 0 -3.9888 -1.2131 -0.4363 H 0 0 0 0 0 0 -1.8558 -1.3923 -1.2635 H 0 0 0 0 0 0 -3.0851 0.7771 -2.2864 H 0 0 0 0 0 0 -5.1239 0.7455 -0.5212 H 0 0 0 0 0 0 -4.6258 -0.4662 2.1242 H 0 0 0 0 0 0 4.8266 -0.9739 -1.5119 H 0 0 0 0 0 0 5.7462 -0.7785 -0.0189 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03788179 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_7_14_11_21 > 12_S_17_13_11_24 > 13_R_16_14_12_25 > 14_S_15_13_10_26 > 7.87992 > 0.000106982 > 1 $$$$ ZINC03834085 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.6809 1.3010 -0.4998 C 0 0 0 0 0 0 -3.4690 0.3588 -0.5156 C 0 0 1 0 0 0 -2.2860 0.8829 -1.3301 C 0 0 0 0 0 0 -1.0787 0.0617 -0.8392 C 0 0 2 0 0 0 -1.4375 -0.4216 0.5875 C 0 0 1 0 0 0 -2.8547 0.1167 0.8676 C 0 0 2 0 0 0 -3.6264 -0.8095 1.6079 O 0 0 0 0 0 0 -1.4972 -1.8375 0.6120 O 0 0 0 0 0 0 0.1881 0.7887 -0.9316 N 0 0 0 0 0 0 0.5273 1.9346 -0.2164 C 0 0 0 0 0 0 1.6308 1.9038 0.4596 N 0 0 0 0 0 0 2.0923 0.5467 0.3096 C 0 0 1 0 0 0 1.4683 0.1175 -0.9929 C 0 0 1 0 0 0 1.6015 -1.4045 -1.0908 C 0 0 0 0 0 0 3.1213 -1.7295 -1.0343 C 0 0 0 0 0 0 3.6007 0.3168 0.2065 C 0 0 1 0 0 0 4.2215 0.7719 1.4176 N 0 0 0 0 0 0 3.7952 -1.1245 0.1297 N 0 0 2 0 0 0 -5.0719 1.4561 -1.5055 H 0 0 0 0 0 0 -5.4854 0.8852 0.1081 H 0 0 0 0 0 0 -4.4257 2.2765 -0.0849 H 0 0 0 0 0 0 -3.7695 -0.5989 -0.9450 H 0 0 0 0 0 0 -2.1533 1.9448 -1.1225 H 0 0 0 0 0 0 -2.4414 0.7797 -2.4044 H 0 0 0 0 0 0 -1.0045 -0.8097 -1.4910 H 0 0 0 0 0 0 -0.7364 -0.0818 1.3515 H 0 0 0 0 0 0 -2.7830 1.0595 1.4137 H 0 0 0 0 0 0 -3.6722 -1.5947 1.0790 H 0 0 0 0 0 0 -1.7353 -2.0728 1.4995 H 0 0 0 0 0 0 -0.1347 2.7989 -0.2921 H 0 0 0 0 0 0 1.6948 -0.0451 1.1404 H 0 0 0 0 0 0 2.0142 0.5570 -1.8314 H 0 0 0 0 0 0 1.1658 -1.7762 -2.0184 H 0 0 0 0 0 0 1.0823 -1.9008 -0.2701 H 0 0 0 0 0 0 3.6073 -1.3723 -1.9438 H 0 0 0 0 0 0 3.2684 -2.8101 -1.0074 H 0 0 0 0 0 0 4.0352 0.8276 -0.6557 H 0 0 0 0 0 0 3.9080 1.7300 1.5256 H 0 0 0 0 0 0 3.7843 0.2800 2.1824 H 0 0 0 0 0 0 4.7887 -1.3157 0.0948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 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 18 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 M END > ZINC03834085 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_6_3_1_22 > 4_R_9_5_3_25 > 5_S_8_6_4_26 > 6_R_7_5_2_27 > 12_S_11_16_13_31 > 13_R_9_12_14_32 > 16_S_18_17_12_37 > 21.9873 > 6.08153e-05 > 1 $$$$ ZINC03600044 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.9878 0.6120 -1.7049 C 0 0 0 0 0 0 -3.6091 0.8941 -1.5245 O 0 0 0 0 0 0 -2.9182 -0.0745 -0.7496 C 0 0 1 0 0 0 -1.4069 0.0949 -0.9269 C 0 0 0 0 0 0 -0.8060 -0.4702 0.3669 C 0 0 2 0 0 0 -1.7730 0.0794 1.4278 C 0 0 1 0 0 0 -3.1658 0.0942 0.7654 C 0 0 2 0 0 0 -3.9560 -0.9808 1.2669 O 0 0 0 0 0 0 -1.8272 -0.7283 2.5826 O 0 0 0 0 0 0 0.5933 -0.1207 0.6176 N 0 0 0 0 0 0 1.2085 -0.0539 1.8554 C 0 0 0 0 0 0 2.4839 0.2299 1.8435 N 0 0 0 0 0 0 2.7820 0.3042 0.4920 C 0 0 0 0 0 0 1.6229 0.0665 -0.2954 C 0 0 0 0 0 0 1.5750 0.0406 -1.6594 N 0 0 0 0 0 0 2.7717 0.2846 -2.2011 C 0 0 0 0 0 0 3.9312 0.5326 -1.5829 N 0 0 0 0 0 0 3.9707 0.5476 -0.2354 C 0 0 0 0 0 0 5.1438 0.7878 0.3551 N 0 0 0 0 0 0 -5.1324 -0.3404 -2.2167 H 0 0 0 0 0 0 -5.5206 0.5842 -0.7540 H 0 0 0 0 0 0 -5.4412 1.3914 -2.3176 H 0 0 0 0 0 0 -3.1769 -1.0843 -1.0760 H 0 0 0 0 0 0 -1.0494 -0.4160 -1.8210 H 0 0 0 0 0 0 -1.1558 1.1522 -1.0252 H 0 0 0 0 0 0 -0.8732 -1.5593 0.3311 H 0 0 0 0 0 0 -1.4909 1.0992 1.6974 H 0 0 0 0 0 0 -3.6634 1.0415 0.9816 H 0 0 0 0 0 0 -4.7919 -0.9602 0.8233 H 0 0 0 0 0 0 -2.6614 -1.1872 2.4677 H 0 0 0 0 0 0 0.6801 -0.2191 2.7857 H 0 0 0 0 0 0 2.8085 0.2831 -3.2821 H 0 0 0 0 0 0 5.9618 0.9496 -0.2087 H 0 0 0 0 0 0 5.1779 0.7912 1.3640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03600044 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_2_7_4_23 > 5_R_10_6_4_26 > 6_S_9_7_5_27 > 7_R_8_6_3_28 > 5.48076 > 0.000122812 > 1 $$$$ ZINC03782812 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.4904 1.3680 1.1496 C 0 0 0 0 0 0 4.4159 0.5354 0.6589 N 0 0 0 0 0 0 4.0279 -0.5203 -0.0851 C 0 0 0 0 0 0 2.6489 -0.7219 -0.3286 C 0 0 0 0 0 0 1.7843 0.2443 0.2525 C 0 0 0 0 0 0 2.1623 1.3113 1.0131 N 0 0 0 0 0 0 0.5077 -0.1476 -0.1125 N 0 0 0 0 0 0 0.6843 -1.2957 -0.8594 C 0 0 0 0 0 0 1.9219 -1.6814 -1.0210 N 0 0 0 0 0 0 -0.7479 0.5053 0.2287 C 0 0 2 0 0 0 -1.6955 -0.3866 0.9882 C 0 0 0 0 0 0 -2.9395 -0.3356 0.5091 C 0 0 0 0 0 0 -3.0554 0.5783 -0.6858 C 0 0 2 0 0 0 -1.5807 0.9246 -1.0110 C 0 0 1 0 0 0 -1.4943 2.2961 -1.3030 O 0 0 0 0 0 0 -3.7827 1.7535 -0.3472 O 0 0 0 0 0 0 -4.1508 -1.0551 1.0622 C 0 0 0 0 0 0 -4.8669 -1.6120 0.0861 F 0 0 0 0 0 0 4.9742 -1.3351 -0.5580 N 0 0 0 0 0 0 3.8669 2.1969 1.7337 H 0 0 0 0 0 0 -0.1416 -1.8481 -1.2855 H 0 0 0 0 0 0 -0.5412 1.3687 0.8643 H 0 0 0 0 0 0 -1.3778 -0.9506 1.8529 H 0 0 0 0 0 0 -3.5293 0.0690 -1.5272 H 0 0 0 0 0 0 -1.2683 0.3641 -1.8931 H 0 0 0 0 0 0 -2.2921 2.6434 -0.9057 H 0 0 0 0 0 0 -4.7066 1.5640 -0.4320 H 0 0 0 0 0 0 -3.8661 -1.8376 1.7662 H 0 0 0 0 0 0 -4.8001 -0.3466 1.5775 H 0 0 0 0 0 0 4.6908 -2.1208 -1.1243 H 0 0 0 0 0 0 5.9418 -1.1369 -0.3637 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03782812 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_7_14_11_22 > 13_R_16_14_12_24 > 14_S_15_13_10_25 > -0.204509 > 8.53279e-05 > 1 $$$$ ZINC03832327 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.7513 0.7359 2.0677 C 0 0 0 0 0 0 -3.9202 0.8915 1.4377 N 0 0 0 0 0 0 -3.9908 0.6632 0.1109 C 0 0 0 0 0 0 -2.8239 0.2668 -0.5836 C 0 0 0 0 0 0 -1.6511 0.1485 0.2114 C 0 0 0 0 0 0 -1.5711 0.3741 1.5562 N 0 0 0 0 0 0 -0.6509 -0.2292 -0.6756 N 0 0 0 0 0 0 -1.2884 -0.3542 -1.8957 C 0 0 0 0 0 0 -2.5592 -0.0504 -1.9071 N 0 0 0 0 0 0 0.7529 -0.5506 -0.4278 C 0 0 2 0 0 0 1.3522 -0.0233 0.8814 C 0 0 0 0 0 0 2.8614 -0.1659 0.6679 C 0 0 1 0 0 0 3.0673 0.2052 -0.8121 C 0 0 2 0 0 0 1.6935 0.0392 -1.4923 C 0 0 1 0 0 0 1.8470 -0.8230 -2.5935 O 0 0 0 0 0 0 4.0405 -0.6505 -1.3977 O 0 0 0 0 0 0 3.7074 0.6613 1.6484 C 0 0 0 0 0 0 5.0789 0.4180 1.3983 O 0 0 0 0 0 0 -5.1724 0.8198 -0.4906 N 0 0 0 0 0 0 -2.7652 0.9295 3.1317 H 0 0 0 0 0 0 -0.7723 -0.6797 -2.7910 H 0 0 0 0 0 0 0.8403 -1.6392 -0.4215 H 0 0 0 0 0 0 1.0063 -0.5816 1.7522 H 0 0 0 0 0 0 1.0873 1.0254 1.0255 H 0 0 0 0 0 0 3.0972 -1.2234 0.8068 H 0 0 0 0 0 0 3.3985 1.2411 -0.9081 H 0 0 0 0 0 0 1.3351 1.0139 -1.8297 H 0 0 0 0 0 0 2.7681 -1.0831 -2.5038 H 0 0 0 0 0 0 4.8132 -0.5873 -0.8447 H 0 0 0 0 0 0 3.4970 1.7274 1.5482 H 0 0 0 0 0 0 3.4744 0.3795 2.6765 H 0 0 0 0 0 0 5.5943 0.8531 2.0641 H 0 0 0 0 0 0 -5.2293 0.6410 -1.4826 H 0 0 0 0 0 0 -5.9753 1.0956 0.0500 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03832327 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_7_14_11_22 > 12_R_13_17_11_25 > 13_R_16_14_12_26 > 14_S_15_13_10_27 > 2.70615 > 8.34512e-05 > 1 $$$$ ZINC03832328 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.3401 -1.3066 1.3054 C 0 0 0 0 0 0 -4.3139 -0.6317 0.6829 N 0 0 0 0 0 0 -3.9879 0.3330 -0.2013 C 0 0 0 0 0 0 -2.6224 0.6079 -0.4497 C 0 0 0 0 0 0 -1.7022 -0.1888 0.2832 C 0 0 0 0 0 0 -2.0174 -1.1627 1.1840 N 0 0 0 0 0 0 -0.4509 0.2505 -0.1127 N 0 0 0 0 0 0 -0.6943 1.2511 -1.0324 C 0 0 0 0 0 0 -1.9534 1.5074 -1.2697 N 0 0 0 0 0 0 0.8405 -0.2605 0.3217 C 0 0 2 0 0 0 1.8627 0.8138 0.5908 C 0 0 0 0 0 0 3.0574 0.5282 0.0658 C 0 0 0 0 0 0 3.0458 -0.7865 -0.6797 C 0 0 2 0 0 0 1.5370 -1.1232 -0.7597 C 0 0 1 0 0 0 1.3627 -2.5072 -0.5873 O 0 0 0 0 0 0 3.7325 -1.7969 0.0535 O 0 0 0 0 0 0 4.3224 1.3631 0.1586 C 0 0 0 0 0 0 4.0699 2.6235 0.7517 O 0 0 0 0 0 0 -4.9808 0.9901 -0.8057 N 0 0 0 0 0 0 -3.6662 -2.0699 1.9987 H 0 0 0 0 0 0 0.0992 1.7934 -1.5277 H 0 0 0 0 0 0 0.7098 -0.8215 1.2492 H 0 0 0 0 0 0 1.6394 1.6897 1.1825 H 0 0 0 0 0 0 3.4729 -0.6820 -1.6785 H 0 0 0 0 0 0 1.1645 -0.8475 -1.7479 H 0 0 0 0 0 0 2.1296 -2.7577 -0.0767 H 0 0 0 0 0 0 4.6565 -1.7474 -0.1423 H 0 0 0 0 0 0 5.0608 0.8195 0.7497 H 0 0 0 0 0 0 4.7384 1.5099 -0.8389 H 0 0 0 0 0 0 4.8927 3.0334 0.9775 H 0 0 0 0 0 0 -4.7426 1.7109 -1.4705 H 0 0 0 0 0 0 -5.9352 0.7489 -0.5956 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03832328 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_7_14_11_22 > 13_R_16_14_12_24 > 14_S_15_13_10_25 > 6.62518 > 9.07036e-05 > 1 $$$$ ZINC03832334 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.4103 1.2189 1.4156 C 0 0 0 0 0 0 4.3374 0.5234 0.7440 N 0 0 0 0 0 0 3.9460 -0.3791 -0.1760 C 0 0 0 0 0 0 2.5660 -0.5644 -0.4073 C 0 0 0 0 0 0 1.7146 0.2394 0.3740 C 0 0 0 0 0 0 2.0802 1.1536 1.3179 N 0 0 0 0 0 0 0.4702 -0.1639 -0.0707 N 0 0 0 0 0 0 0.5704 -1.1274 -1.0386 N 0 0 0 0 0 0 1.8289 -1.3807 -1.2507 N 0 0 0 0 0 0 -0.8353 0.3318 0.3337 C 0 0 2 0 0 0 -1.8361 -0.7505 0.6525 C 0 0 0 0 0 0 -3.0265 -0.5328 0.0884 C 0 0 0 0 0 0 -3.0338 0.7284 -0.7446 C 0 0 2 0 0 0 -1.5395 1.1345 -0.7869 C 0 0 1 0 0 0 -1.4418 2.5281 -0.6156 O 0 0 0 0 0 0 -3.8000 1.7556 -0.1192 O 0 0 0 0 0 0 -4.2682 -1.4005 0.2046 C 0 0 0 0 0 0 -4.0283 -2.5516 0.9931 O 0 0 0 0 0 0 4.9091 -1.0503 -0.8183 N 0 0 0 0 0 0 3.7914 1.9251 2.1393 H 0 0 0 0 0 0 -0.7146 0.9397 1.2320 H 0 0 0 0 0 0 -1.5978 -1.5874 1.2923 H 0 0 0 0 0 0 -3.4096 0.5309 -1.7502 H 0 0 0 0 0 0 -1.1271 0.8695 -1.7625 H 0 0 0 0 0 0 -2.2907 2.7487 -0.2325 H 0 0 0 0 0 0 -4.7193 1.5868 -0.2654 H 0 0 0 0 0 0 -4.5898 -1.7039 -0.7925 H 0 0 0 0 0 0 -5.0736 -0.8156 0.6505 H 0 0 0 0 0 0 -4.8236 -3.0606 1.0555 H 0 0 0 0 0 0 4.6770 -1.7156 -1.5419 H 0 0 0 0 0 0 5.8819 -0.8543 -0.6431 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03832334 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_7_14_11_21 > 13_R_16_14_12_23 > 14_S_15_13_10_24 > -9.00801 > 0.000106536 > 1 $$$$ ZINC03834078 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.2838 1.3245 -1.0542 C 0 0 0 0 0 0 -3.5633 0.6571 -1.6268 C 0 0 0 0 0 0 -3.8408 -0.7587 0.3851 C 0 0 2 0 0 0 -2.5784 -0.0870 0.9434 C 0 0 2 0 0 0 -1.6267 0.2642 -0.1765 C 0 0 2 0 0 0 -0.4194 0.5359 0.5661 N 0 0 0 0 0 0 -0.5516 -0.3930 1.5979 C 0 0 0 0 0 0 -1.7398 -0.8510 1.8320 N 0 0 0 0 0 0 0.8199 0.8440 -0.1438 C 0 0 2 0 0 0 1.5339 -0.3733 -0.6813 C 0 0 0 0 0 0 2.7265 -0.5688 -0.1142 C 0 0 0 0 0 0 3.0191 0.4635 0.9465 C 0 0 2 0 0 0 1.8906 1.5157 0.7587 C 0 0 1 0 0 0 2.4392 2.6212 0.0518 O 0 0 0 0 0 0 4.2814 1.0730 0.7698 O 0 0 0 0 0 0 3.7079 -1.6917 -0.3979 C 0 0 0 0 0 0 3.2090 -2.5826 -1.3802 O 0 0 0 0 0 0 -3.5306 -2.0130 -0.2571 N 0 0 0 0 0 0 -4.4657 0.1493 -0.5775 N 0 0 1 0 0 0 -2.5240 2.2225 -0.4840 H 0 0 0 0 0 0 -1.6214 1.6226 -1.8668 H 0 0 0 0 0 0 -4.1086 1.3639 -2.2531 H 0 0 0 0 0 0 -3.2848 -0.1757 -2.2754 H 0 0 0 0 0 0 -4.5399 -0.9546 1.2005 H 0 0 0 0 0 0 -2.8925 0.8189 1.4712 H 0 0 0 0 0 0 -1.4344 -0.6130 -0.8001 H 0 0 0 0 0 0 0.3513 -0.7015 2.1276 H 0 0 0 0 0 0 0.5695 1.4961 -0.9811 H 0 0 0 0 0 0 1.1063 -1.0029 -1.4485 H 0 0 0 0 0 0 2.9601 -0.0095 1.9281 H 0 0 0 0 0 0 1.4904 1.8675 1.7117 H 0 0 0 0 0 0 2.7288 2.3007 -0.7930 H 0 0 0 0 0 0 4.0825 2.0038 0.6960 H 0 0 0 0 0 0 4.6528 -1.2621 -0.7342 H 0 0 0 0 0 0 3.9068 -2.2364 0.5258 H 0 0 0 0 0 0 3.8678 -3.2377 -1.5604 H 0 0 0 0 0 0 -2.9727 -2.5382 0.4054 H 0 0 0 0 0 0 -4.3840 -2.5320 -0.3966 H 0 0 0 0 0 0 -4.8373 0.9399 -0.0674 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 19 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 3 19 1 0 0 0 3 24 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC03834078 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_19_18_4_24 > 4_S_8_3_5_25 > 5_R_6_4_1_26 > 9_R_6_13_10_28 > 12_R_15_13_11_30 > 13_S_14_12_9_31 > 28.5765 > 8.43028e-05 > 1 $$$$ ZINC03834077 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.2527 0.9877 1.5444 C 0 0 0 0 0 0 3.5819 1.6895 1.1446 C 0 0 0 0 0 0 4.0224 0.0472 -0.6054 C 0 0 2 0 0 0 2.8156 -0.7400 -0.0936 C 0 0 1 0 0 0 1.7520 0.2490 0.3036 C 0 0 1 0 0 0 0.5885 -0.6039 0.3602 N 0 0 0 0 0 0 0.8882 -1.5076 -0.6576 C 0 0 0 0 0 0 2.1262 -1.5964 -1.0241 N 0 0 0 0 0 0 -0.7191 0.0020 0.5992 C 0 0 2 0 0 0 -1.8079 -1.0090 1.0016 C 0 0 0 0 0 0 -3.1164 -0.3679 0.5338 C 0 0 1 0 0 0 -2.7228 0.2754 -0.8030 C 0 0 2 0 0 0 -1.2863 0.7934 -0.6008 C 0 0 1 0 0 0 -1.4321 2.1481 -0.2507 O 0 0 0 0 0 0 -3.6238 1.3243 -1.1290 O 0 0 0 0 0 0 -4.2905 -1.3583 0.4374 C 0 0 0 0 0 0 -5.4511 -0.6771 -0.0028 O 0 0 0 0 0 0 5.0257 -0.8807 -1.0435 N 0 0 0 0 0 0 4.5614 0.7664 0.5410 N 0 0 1 0 0 0 1.5214 1.7240 1.8793 H 0 0 0 0 0 0 2.4171 0.2963 2.3719 H 0 0 0 0 0 0 4.0305 2.1617 2.0197 H 0 0 0 0 0 0 3.3724 2.4905 0.4333 H 0 0 0 0 0 0 3.7542 0.7271 -1.4172 H 0 0 0 0 0 0 3.1186 -1.3456 0.7674 H 0 0 0 0 0 0 1.5984 0.9807 -0.4941 H 0 0 0 0 0 0 0.0651 -2.0660 -1.1065 H 0 0 0 0 0 0 -0.6012 0.6909 1.4372 H 0 0 0 0 0 0 -1.8021 -1.2092 2.0734 H 0 0 0 0 0 0 -1.6693 -1.9620 0.4910 H 0 0 0 0 0 0 -3.3682 0.4212 1.2460 H 0 0 0 0 0 0 -2.7328 -0.4798 -1.5914 H 0 0 0 0 0 0 -0.7010 0.7108 -1.5181 H 0 0 0 0 0 0 -2.3222 2.3343 -0.5598 H 0 0 0 0 0 0 -4.4978 0.9726 -0.9689 H 0 0 0 0 0 0 -4.4860 -1.8045 1.4138 H 0 0 0 0 0 0 -4.0631 -2.1729 -0.2522 H 0 0 0 0 0 0 -6.1939 -1.2638 0.0558 H 0 0 0 0 0 0 5.2308 -1.4872 -0.2637 H 0 0 0 0 0 0 4.5492 -1.4812 -1.7067 H 0 0 0 0 0 0 5.3812 1.2798 0.2423 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 19 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 3 19 1 0 0 0 3 24 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 M END > ZINC03834077 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_19_18_4_24 > 4_R_8_3_5_25 > 5_S_6_4_1_26 > 9_R_6_13_10_28 > 11_R_12_16_10_31 > 12_R_15_13_11_32 > 13_S_14_12_9_33 > 24.5107 > 7.78101e-05 > 1 $$$$ ZINC03834082 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.6008 -0.3237 1.8468 C 0 0 0 0 0 0 3.9880 0.3660 1.7851 C 0 0 0 0 0 0 4.3437 -0.3771 -0.5696 C 0 0 1 0 0 0 2.9530 -1.0203 -0.4906 C 0 0 1 0 0 0 2.0476 -0.2393 0.4316 C 0 0 1 0 0 0 0.7615 -0.7958 0.0860 N 0 0 0 0 0 0 0.9479 -1.0192 -1.2768 C 0 0 0 0 0 0 2.1697 -1.0781 -1.7021 N 0 0 0 0 0 0 -0.4512 -0.2642 0.7027 C 0 0 2 0 0 0 -1.6800 -1.0888 0.4081 C 0 0 0 0 0 0 -2.6243 -0.4036 -0.2378 C 0 0 0 0 0 0 -2.1886 1.0088 -0.5499 C 0 0 2 0 0 0 -0.8400 1.1573 0.2115 C 0 0 1 0 0 0 -1.1333 1.9659 1.3262 O 0 0 0 0 0 0 -3.1495 1.9690 -0.1211 O 0 0 0 0 0 0 -3.9693 -0.9392 -0.6912 C 0 0 0 0 0 0 -5.1063 -0.5987 0.2824 C 0 0 0 0 0 0 -6.3121 -1.1168 -0.2358 O 0 0 0 0 0 0 4.2660 0.9074 -1.2197 N 0 0 0 0 0 0 4.8862 -0.2337 0.7822 N 0 0 1 0 0 0 1.9509 0.1974 2.5503 H 0 0 0 0 0 0 2.6879 -1.3577 2.1824 H 0 0 0 0 0 0 3.8614 1.4239 1.5474 H 0 0 0 0 0 0 4.4689 0.3233 2.7628 H 0 0 0 0 0 0 5.0021 -1.0207 -1.1564 H 0 0 0 0 0 0 3.0863 -2.0396 -0.1138 H 0 0 0 0 0 0 2.0391 0.8156 0.1465 H 0 0 0 0 0 0 0.0613 -1.1014 -1.9081 H 0 0 0 0 0 0 -0.3011 -0.2615 1.7831 H 0 0 0 0 0 0 -1.7599 -2.1203 0.7181 H 0 0 0 0 0 0 -2.0271 1.0959 -1.6260 H 0 0 0 0 0 0 -0.0764 1.6452 -0.3963 H 0 0 0 0 0 0 -2.0212 2.2688 1.1205 H 0 0 0 0 0 0 -3.8585 1.9784 -0.7497 H 0 0 0 0 0 0 -3.8968 -2.0234 -0.7885 H 0 0 0 0 0 0 -4.1858 -0.5551 -1.6886 H 0 0 0 0 0 0 -5.2130 0.4770 0.4213 H 0 0 0 0 0 0 -4.9125 -1.0347 1.2639 H 0 0 0 0 0 0 -7.0089 -0.9593 0.3855 H 0 0 0 0 0 0 5.0689 1.0220 -1.8199 H 0 0 0 0 0 0 3.4835 0.7980 -1.8576 H 0 0 0 0 0 0 5.7601 0.2723 0.7566 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 20 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 20 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 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 20 42 1 0 0 0 M END > ZINC03834082 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_20_19_4_25 > 4_R_8_3_5_26 > 5_S_6_4_1_27 > 9_R_6_13_10_29 > 12_R_15_13_11_31 > 13_S_14_12_9_32 > 23.727 > 0.000119782 > 1 $$$$ ZINC03834081 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.5307 -1.0515 -1.3331 C 0 0 0 0 0 0 2.1430 -1.3743 -0.7030 C 0 0 1 0 0 0 1.4891 -0.0302 -0.3850 C 0 0 2 0 0 0 2.3961 0.6846 0.5879 C 0 0 1 0 0 0 3.6692 1.0879 -0.1568 C 0 0 1 0 0 0 4.5198 1.7919 0.7596 N 0 0 0 0 0 0 1.5760 1.7392 1.1523 N 0 0 0 0 0 0 0.3611 1.2901 1.1055 C 0 0 0 0 0 0 0.2391 0.0676 0.3637 N 0 0 0 0 0 0 -1.0387 -0.6144 0.0070 C 0 0 1 0 0 0 -1.7687 -1.1178 1.2625 C 0 0 1 0 0 0 -3.0798 -0.3310 1.2395 C 0 0 1 0 0 0 -3.2053 0.0868 -0.2333 C 0 0 2 0 0 0 -1.8590 0.3261 -0.6133 O 0 0 0 0 0 0 -3.9990 1.3807 -0.4574 C 0 0 0 0 0 0 -4.1975 1.5552 -1.8425 O 0 0 0 0 0 0 -4.1590 -1.1542 1.6831 O 0 0 0 0 0 0 -2.0980 -2.4846 1.1711 O 0 0 0 0 0 0 1.4087 -2.0506 -1.5840 F 0 0 0 0 0 0 4.3599 -0.1445 -0.5146 N 0 0 1 0 0 0 3.3837 -0.5867 -2.3094 H 0 0 0 0 0 0 4.0824 -1.9746 -1.5145 H 0 0 0 0 0 0 2.2390 -2.0006 0.1852 H 0 0 0 0 0 0 1.3758 0.5491 -1.3035 H 0 0 0 0 0 0 2.6731 0.0155 1.4097 H 0 0 0 0 0 0 3.4481 1.7023 -1.0327 H 0 0 0 0 0 0 5.1922 2.3320 0.2344 H 0 0 0 0 0 0 3.9211 2.4640 1.2285 H 0 0 0 0 0 0 -0.5376 1.7443 1.5261 H 0 0 0 0 0 0 -0.7608 -1.4173 -0.6769 H 0 0 0 0 0 0 -1.1959 -0.9388 2.1741 H 0 0 0 0 0 0 -2.9842 0.5532 1.8727 H 0 0 0 0 0 0 -3.6055 -0.7398 -0.8251 H 0 0 0 0 0 0 -4.9754 1.3222 0.0246 H 0 0 0 0 0 0 -3.4766 2.2423 -0.0393 H 0 0 0 0 0 0 -3.3500 1.4908 -2.2631 H 0 0 0 0 0 0 -4.9700 -0.6705 1.6076 H 0 0 0 0 0 0 -3.0201 -2.4927 1.4309 H 0 0 0 0 0 0 4.6368 -0.6043 0.3424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 23 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 6 28 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 14 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03834081 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_19_3_1_23 > 3_S_9_2_4_24 > 4_S_7_5_3_25 > 5_S_20_6_4_26 > 10_R_14_9_11_30 > 11_R_18_10_12_31 > 12_R_17_11_13_32 > 13_R_14_12_15_33 > 43.4973 > 7.97495e-05 > 1 $$$$ ZINC03834080 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.6290 -1.3865 -0.5355 C 0 0 0 0 0 0 2.2155 -1.3986 0.1217 C 0 0 1 0 0 0 1.5293 -0.0789 -0.2607 C 0 0 2 0 0 0 2.4204 1.0308 0.2542 C 0 0 1 0 0 0 3.7043 1.0477 -0.5729 C 0 0 1 0 0 0 4.5174 2.1481 -0.1414 N 0 0 0 0 0 0 1.5961 2.2212 0.2410 N 0 0 0 0 0 0 0.3844 1.7949 0.4059 C 0 0 0 0 0 0 0.2696 0.3651 0.3439 N 0 0 0 0 0 0 -1.0224 -0.3848 0.3432 C 0 0 1 0 0 0 -1.7754 -0.2038 1.6703 C 0 0 1 0 0 0 -3.0932 0.4392 1.2319 C 0 0 1 0 0 0 -3.1776 0.0889 -0.2620 C 0 0 2 0 0 0 -1.8182 0.1507 -0.6654 O 0 0 0 0 0 0 -3.9934 1.0902 -1.0989 C 0 0 0 0 0 0 -4.4065 0.4890 -2.3096 O 0 0 0 0 0 0 -4.1804 -0.0895 1.9932 O 0 0 0 0 0 0 -2.0907 -1.4364 2.2756 O 0 0 0 0 0 0 1.3227 -2.8055 -0.5099 Cl 0 0 0 0 0 0 4.4163 -0.1762 -0.2350 N 0 0 2 0 0 0 4.1921 -2.2651 -0.2181 H 0 0 0 0 0 0 3.5237 -1.4631 -1.6191 H 0 0 0 0 0 0 2.2888 -1.5119 1.2045 H 0 0 0 0 0 0 1.4242 -0.0168 -1.3456 H 0 0 0 0 0 0 2.6888 0.8385 1.2990 H 0 0 0 0 0 0 3.5034 1.1203 -1.6444 H 0 0 0 0 0 0 3.9160 2.9611 -0.2185 H 0 0 0 0 0 0 4.6671 2.0477 0.8515 H 0 0 0 0 0 0 -0.5194 2.3895 0.5486 H 0 0 0 0 0 0 -0.7715 -1.4233 0.1374 H 0 0 0 0 0 0 -1.2274 0.4232 2.3755 H 0 0 0 0 0 0 -3.0280 1.5218 1.3559 H 0 0 0 0 0 0 -3.5455 -0.9324 -0.3842 H 0 0 0 0 0 0 -4.8900 1.3956 -0.5586 H 0 0 0 0 0 0 -3.4125 1.9920 -1.2980 H 0 0 0 0 0 0 -4.6875 1.1608 -2.9128 H 0 0 0 0 0 0 -4.9962 0.2022 1.6107 H 0 0 0 0 0 0 -3.0237 -1.3370 2.4691 H 0 0 0 0 0 0 5.2884 -0.1954 -0.7492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 23 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 6 28 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 14 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03834080 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_19_3_1_23 > 3_S_9_2_4_24 > 4_S_7_5_3_25 > 5_S_20_6_4_26 > 10_R_14_9_11_30 > 11_R_18_10_12_31 > 12_R_17_11_13_32 > 13_R_14_12_15_33 > 45.1856 > 7.99057e-05 > 1 $$$$ ZINC04628821 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.6005 1.4693 0.5064 C 0 0 0 0 0 0 -4.4024 0.4026 0.6053 N 0 0 0 0 0 0 -3.9222 -0.8161 0.2831 C 0 0 0 0 0 0 -2.5790 -0.9335 -0.1477 C 0 0 0 0 0 0 -1.8454 0.2810 -0.1951 C 0 0 0 0 0 0 -2.3209 1.5170 0.1220 N 0 0 0 0 0 0 -0.5787 -0.0611 -0.6163 N 0 0 0 0 0 0 -0.6396 -1.4224 -0.8445 C 0 0 0 0 0 0 -1.7807 -1.9929 -0.5570 N 0 0 0 0 0 0 0.5545 0.8874 -0.8623 C 0 0 1 0 0 0 0.9068 1.6901 0.4134 C 0 0 1 0 0 0 2.2500 1.0964 0.8565 C 0 0 1 0 0 0 2.3623 -0.1974 0.0369 C 0 0 1 0 0 0 1.6849 0.1233 -1.1696 O 0 0 0 0 0 0 3.7818 -0.6649 -0.2304 C 0 0 0 0 0 0 4.3268 -1.7869 0.2640 C 0 0 0 0 0 0 3.6510 -2.6138 1.0783 F 0 0 0 0 0 0 3.3277 2.0001 0.5806 O 0 0 0 0 0 0 1.1212 3.0638 0.1648 O 0 0 0 0 0 0 -4.7457 -1.8624 0.3835 N 0 0 0 0 0 0 -4.0456 2.4181 0.7738 H 0 0 0 0 0 0 0.1982 -1.9882 -1.2320 H 0 0 0 0 0 0 0.2127 1.4985 -1.6996 H 0 0 0 0 0 0 0.1403 1.5627 1.1781 H 0 0 0 0 0 0 2.2479 0.8774 1.9257 H 0 0 0 0 0 0 1.8068 -0.9866 0.5469 H 0 0 0 0 0 0 4.3724 -0.0350 -0.8799 H 0 0 0 0 0 0 5.3298 -2.1442 0.0779 H 0 0 0 0 0 0 4.1360 1.5746 0.8297 H 0 0 0 0 0 0 2.0785 3.1151 0.1584 H 0 0 0 0 0 0 -5.6950 -1.7214 0.6865 H 0 0 0 0 0 0 -4.3908 -2.7734 0.1328 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC04628821 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_14_7_11_23 > 11_R_19_10_12_24 > 12_R_18_11_13_25 > 13_S_14_12_15_26 > 10.435 > 0.000101225 > 1 $$$$ ZINC03832338 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.7467 -1.3368 0.2732 C 0 0 0 0 0 0 -4.4738 -0.3140 -0.1921 N 0 0 0 0 0 0 -3.8743 0.8722 -0.4235 C 0 0 0 0 0 0 -2.4879 1.0016 -0.1689 C 0 0 0 0 0 0 -1.8484 -0.1670 0.3204 C 0 0 0 0 0 0 -2.4406 -1.3697 0.5586 N 0 0 0 0 0 0 -0.5251 0.1713 0.4866 N 0 0 0 0 0 0 -0.4485 1.5004 0.1218 C 0 0 0 0 0 0 -1.5691 2.0364 -0.2880 N 0 0 0 0 0 0 0.5428 -0.7393 0.9915 C 0 0 1 0 0 0 0.8429 -1.8193 -0.0661 C 0 0 1 0 0 0 2.0687 -1.2626 -0.7683 C 0 0 1 0 0 0 2.7661 -0.5054 0.3655 C 0 0 2 0 0 0 1.7024 0.0370 1.1417 O 0 0 0 0 0 0 3.7277 0.5567 -0.1291 C 0 0 0 0 0 0 3.6899 1.8501 0.2237 C 0 0 0 0 0 0 4.5721 2.7388 -0.2599 F 0 0 0 0 0 0 2.8644 -2.3171 -1.3053 O 0 0 0 0 0 0 1.2017 -3.0652 0.4967 O 0 0 0 0 0 0 -4.6240 1.8757 -0.8862 N 0 0 0 0 0 0 -4.2875 -2.2588 0.4393 H 0 0 0 0 0 0 0.4711 2.0680 0.1663 H 0 0 0 0 0 0 0.1525 -1.1279 1.9344 H 0 0 0 0 0 0 0.0044 -1.9679 -0.7484 H 0 0 0 0 0 0 1.7545 -0.5703 -1.5524 H 0 0 0 0 0 0 3.3119 -1.2072 0.9991 H 0 0 0 0 0 0 4.4963 0.2265 -0.8118 H 0 0 0 0 0 0 2.9866 2.3113 0.9024 H 0 0 0 0 0 0 3.5919 -1.9368 -1.7770 H 0 0 0 0 0 0 1.8844 -3.3777 -0.0931 H 0 0 0 0 0 0 -4.1794 2.7665 -1.0514 H 0 0 0 0 0 0 -5.6076 1.7306 -1.0429 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03832338 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_14_7_11_23 > 11_R_19_10_12_24 > 12_R_18_11_13_25 > 13_R_14_12_15_26 > 11.8862 > 0.000110589 > 1 $$$$ ZINC03832336 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.7576 -1.3551 -0.4511 C 0 0 0 0 0 0 -4.5360 -0.2750 -0.5852 N 0 0 0 0 0 0 -4.0271 0.9435 -0.3112 C 0 0 0 0 0 0 -2.6785 1.0469 0.1066 C 0 0 0 0 0 0 -1.9708 -0.1810 0.1940 C 0 0 0 0 0 0 -2.4765 -1.4166 -0.0739 N 0 0 0 0 0 0 -0.6930 0.1496 0.5923 N 0 0 0 0 0 0 -0.7268 1.5178 0.7793 C 0 0 0 0 0 0 -1.8551 2.1029 0.4726 N 0 0 0 0 0 0 0.4272 -0.8068 0.8695 C 0 0 1 0 0 0 0.7203 -1.7145 -0.3511 C 0 0 1 0 0 0 2.0664 -1.1963 -0.8718 C 0 0 1 0 0 0 2.2190 0.1641 -0.1767 C 0 0 1 0 0 0 1.5822 -0.0442 1.0749 O 0 0 0 0 0 0 3.6498 0.6385 -0.0080 C 0 0 0 0 0 0 4.1550 1.7445 -0.5736 C 0 0 0 0 0 0 5.4330 2.1101 -0.3874 F 0 0 0 0 0 0 3.1283 -2.0939 -0.5265 O 0 0 0 0 0 0 0.9026 -3.0714 -0.0052 O 0 0 0 0 0 0 -4.8287 2.0032 -0.4442 N 0 0 0 0 0 0 -4.2258 -2.3032 -0.6789 H 0 0 0 0 0 0 0.1225 2.0772 1.1504 H 0 0 0 0 0 0 0.1049 -1.3430 1.7640 H 0 0 0 0 0 0 -0.0600 -1.6204 -1.1061 H 0 0 0 0 0 0 2.0508 -1.0802 -1.9569 H 0 0 0 0 0 0 1.6551 0.9151 -0.7340 H 0 0 0 0 0 0 4.2859 0.0336 0.6222 H 0 0 0 0 0 0 3.6307 2.4399 -1.2136 H 0 0 0 0 0 0 3.9497 -1.6890 -0.7695 H 0 0 0 0 0 0 1.8583 -3.1488 -0.0041 H 0 0 0 0 0 0 -5.7843 1.8706 -0.7310 H 0 0 0 0 0 0 -4.4559 2.9144 -0.2224 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03832336 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_14_7_11_23 > 11_R_19_10_12_24 > 12_R_18_11_13_25 > 13_S_14_12_15_26 > 10.9736 > 0.000116552 > 1 $$$$ ZINC03826694 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.6897 -0.7473 -1.7379 C 0 0 0 0 0 0 4.6796 -0.1616 -1.0540 N 0 0 0 0 0 0 4.3902 0.5278 0.0683 C 0 0 0 0 0 0 3.0443 0.6149 0.4957 C 0 0 0 0 0 0 2.1032 -0.0584 -0.3287 C 0 0 0 0 0 0 2.3809 -0.7527 -1.4691 N 0 0 0 0 0 0 0.8756 0.1601 0.2726 N 0 0 0 0 0 0 1.1519 0.9310 1.3844 C 0 0 0 0 0 0 2.4102 1.2310 1.5668 N 0 0 0 0 0 0 -0.4230 -0.3260 -0.1700 C 0 0 2 0 0 0 -1.4561 0.7612 -0.3181 C 0 0 0 0 0 0 -2.6348 0.4210 0.2073 C 0 0 0 0 0 0 -2.5961 -0.9453 0.8517 C 0 0 2 0 0 0 -1.0873 -1.2959 0.8399 C 0 0 1 0 0 0 -0.9318 -2.6520 0.5056 O 0 0 0 0 0 0 -3.3287 -1.8918 0.0835 O 0 0 0 0 0 0 -3.8961 1.2635 0.2056 C 0 0 0 0 0 0 -4.9225 0.8032 -0.8378 C 0 0 0 0 0 0 -6.0497 1.6489 -0.7642 O 0 0 0 0 0 0 5.3987 1.1032 0.7277 N 0 0 0 0 0 0 3.9884 -1.2880 -2.6257 H 0 0 0 0 0 0 0.3837 1.2702 2.0651 H 0 0 0 0 0 0 -0.3143 -0.7990 -1.1480 H 0 0 0 0 0 0 -1.2467 1.6822 -0.8423 H 0 0 0 0 0 0 -2.9768 -0.9109 1.8741 H 0 0 0 0 0 0 -0.6787 -1.1381 1.8393 H 0 0 0 0 0 0 -1.7358 -2.8474 0.0283 H 0 0 0 0 0 0 -4.2093 -1.9358 0.4280 H 0 0 0 0 0 0 -4.3325 1.2481 1.2050 H 0 0 0 0 0 0 -3.6224 2.3002 0.0043 H 0 0 0 0 0 0 -4.4953 0.8472 -1.8411 H 0 0 0 0 0 0 -5.2398 -0.2244 -0.6620 H 0 0 0 0 0 0 -6.6575 1.4158 -1.4517 H 0 0 0 0 0 0 5.1895 1.6141 1.5724 H 0 0 0 0 0 0 6.3390 1.0009 0.3831 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03826694 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_7_14_11_23 > 13_R_16_14_12_25 > 14_S_15_13_10_26 > 1.31156 > 7.04233e-05 > 1 $$$$ ZINC03802230 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.9723 0.2270 1.4166 C 0 0 0 0 0 0 3.9198 1.0988 0.7215 C 0 0 2 0 0 0 2.7049 0.3087 0.2612 C 0 0 0 0 0 0 1.4776 0.3956 0.7779 C 0 0 0 0 0 0 0.4907 -0.5046 0.0829 C 0 0 2 0 0 0 1.2612 -0.9374 -1.1902 C 0 0 1 0 0 0 2.7561 -0.6550 -0.9071 C 0 0 2 0 0 0 3.4138 -1.8691 -0.5545 O 0 0 0 0 0 0 1.1004 -2.2971 -1.5064 O 0 0 0 0 0 0 -0.7803 0.1461 -0.2014 N 0 0 0 0 0 0 -0.9975 1.2687 -0.9760 C 0 0 0 0 0 0 -2.2402 1.6615 -1.0680 N 0 0 0 0 0 0 -2.9262 0.7354 -0.2933 C 0 0 0 0 0 0 -2.0321 -0.2174 0.2647 C 0 0 0 0 0 0 -2.3663 -1.2507 1.0897 N 0 0 0 0 0 0 -3.6825 -1.2882 1.3174 C 0 0 0 0 0 0 -4.6325 -0.4649 0.8586 N 0 0 0 0 0 0 -4.2872 0.5577 0.0501 C 0 0 0 0 0 0 -5.2565 1.3643 -0.3889 N 0 0 0 0 0 0 4.5213 1.7485 -0.3780 O 0 0 0 0 0 0 5.4141 -0.4991 0.7347 H 0 0 0 0 0 0 5.7837 0.8324 1.8214 H 0 0 0 0 0 0 4.5318 -0.3256 2.2477 H 0 0 0 0 0 0 3.5776 1.8616 1.4233 H 0 0 0 0 0 0 1.1946 1.0144 1.6161 H 0 0 0 0 0 0 0.3177 -1.3598 0.7392 H 0 0 0 0 0 0 0.9480 -0.3440 -2.0501 H 0 0 0 0 0 0 3.2376 -0.1993 -1.7742 H 0 0 0 0 0 0 4.3456 -1.7026 -0.5692 H 0 0 0 0 0 0 1.8868 -2.6891 -1.1285 H 0 0 0 0 0 0 -0.1975 1.7972 -1.4759 H 0 0 0 0 0 0 -4.0252 -2.0904 1.9567 H 0 0 0 0 0 0 -5.0053 2.1235 -1.0044 H 0 0 0 0 0 0 -6.2106 1.1830 -0.1241 H 0 0 0 0 0 0 5.1097 2.4178 -0.0580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 24 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03802230 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_20_3_1_24 > 5_R_10_6_4_26 > 6_S_9_7_5_27 > 7_R_8_6_3_28 > 2.82687 > 8.04024e-05 > 1 $$$$ ZINC03832330 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.6075 -0.3766 -1.6467 C 0 0 0 0 0 0 -4.7177 0.3357 -1.2092 C 0 0 0 0 0 0 -3.6639 1.2009 -0.6556 C 0 0 2 0 0 0 -2.4635 0.4124 -0.1559 C 0 0 0 0 0 0 -1.2578 0.3810 -0.7278 C 0 0 0 0 0 0 -0.2743 -0.4631 0.0392 C 0 0 2 0 0 0 -1.0007 -0.6896 1.3890 C 0 0 1 0 0 0 -2.4963 -0.3897 1.1296 C 0 0 2 0 0 0 -3.2062 -1.6149 0.9614 O 0 0 0 0 0 0 -0.8724 -1.9989 1.8830 O 0 0 0 0 0 0 1.0309 0.1641 0.1868 N 0 0 0 0 0 0 1.3156 1.3902 0.7549 C 0 0 0 0 0 0 2.5772 1.7301 0.7644 N 0 0 0 0 0 0 3.2036 0.6512 0.1544 C 0 0 0 0 0 0 2.2550 -0.3378 -0.2205 C 0 0 0 0 0 0 2.5243 -1.5143 -0.8556 N 0 0 0 0 0 0 3.8328 -1.6566 -1.0863 C 0 0 0 0 0 0 4.8292 -0.8148 -0.7877 N 0 0 0 0 0 0 4.5480 0.3487 -0.1664 C 0 0 0 0 0 0 5.5625 1.1696 0.1159 N 0 0 0 0 0 0 -4.1778 2.0203 0.3710 O 0 0 0 0 0 0 -6.3763 -1.0038 -2.0406 H 0 0 0 0 0 0 -3.3435 1.8465 -1.4749 H 0 0 0 0 0 0 -0.9892 0.8806 -1.6465 H 0 0 0 0 0 0 -0.1628 -1.4032 -0.5046 H 0 0 0 0 0 0 -0.6287 0.0036 2.1447 H 0 0 0 0 0 0 -2.9253 0.1916 1.9479 H 0 0 0 0 0 0 -4.1250 -1.4086 0.8676 H 0 0 0 0 0 0 -1.6881 -2.4070 1.5952 H 0 0 0 0 0 0 0.5507 2.0350 1.1656 H 0 0 0 0 0 0 4.1250 -2.5738 -1.5793 H 0 0 0 0 0 0 5.3585 2.0366 0.5904 H 0 0 0 0 0 0 6.5017 0.8986 -0.1239 H 0 0 0 0 0 0 -5.1230 2.0025 0.3204 H 0 0 0 0 0 0 1 2 3 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 23 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03832330 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_21_4_2_23 > 6_R_11_7_5_25 > 7_S_10_8_6_26 > 8_R_9_7_4_27 > 0.734786 > 0.000128205 > 1 $$$$ ZINC03832331 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.9393 0.0042 0.7939 C 0 0 0 0 0 0 4.6902 0.2304 1.2364 C 0 0 0 0 0 0 3.6626 1.1406 0.5841 C 0 0 2 0 0 0 2.4399 0.3417 0.1671 C 0 0 0 0 0 0 1.2250 0.4222 0.7124 C 0 0 0 0 0 0 0.2336 -0.5025 0.0565 C 0 0 2 0 0 0 0.9840 -0.9653 -1.2192 C 0 0 1 0 0 0 2.4785 -0.6390 -0.9857 C 0 0 2 0 0 0 3.1866 -1.8240 -0.6321 O 0 0 0 0 0 0 0.8544 -2.3408 -1.4750 O 0 0 0 0 0 0 -1.0459 0.1338 -0.2220 N 0 0 0 0 0 0 -1.2836 1.2305 -1.0271 C 0 0 0 0 0 0 -2.5295 1.6160 -1.1054 N 0 0 0 0 0 0 -3.1954 0.7134 -0.2867 C 0 0 0 0 0 0 -2.2860 -0.2179 0.2827 C 0 0 0 0 0 0 -2.5985 -1.2246 1.1482 N 0 0 0 0 0 0 -3.9094 -1.2587 1.4051 C 0 0 0 0 0 0 -4.8721 -0.4539 0.9402 N 0 0 0 0 0 0 -4.5481 0.5428 0.0915 C 0 0 0 0 0 0 -5.5296 1.3317 -0.3526 N 0 0 0 0 0 0 4.2042 1.8169 -0.5324 O 0 0 0 0 0 0 6.3217 0.4718 -0.1022 H 0 0 0 0 0 0 6.6024 -0.6612 1.3277 H 0 0 0 0 0 0 4.3606 -0.2708 2.1368 H 0 0 0 0 0 0 3.3580 1.8848 1.3221 H 0 0 0 0 0 0 0.9549 1.0497 1.5484 H 0 0 0 0 0 0 0.0764 -1.3415 0.7373 H 0 0 0 0 0 0 0.6351 -0.4167 -2.0949 H 0 0 0 0 0 0 2.9236 -0.1824 -1.8717 H 0 0 0 0 0 0 4.0972 -1.5833 -0.5224 H 0 0 0 0 0 0 1.6810 -2.6876 -1.1392 H 0 0 0 0 0 0 -0.4962 1.7455 -1.5602 H 0 0 0 0 0 0 -4.2354 -2.0407 2.0774 H 0 0 0 0 0 0 -5.2944 2.0712 -0.9978 H 0 0 0 0 0 0 -6.4772 1.1562 -0.0619 H 0 0 0 0 0 0 4.7994 2.4833 -0.2197 H 0 0 0 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 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 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03832331 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_21_4_2_25 > 6_R_11_7_5_27 > 7_S_10_8_6_28 > 8_R_9_7_4_29 > -2.32557 > 0.000133413 > 1 $$$$ ZINC03832332 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.9438 1.0577 -1.4705 C 0 0 0 0 0 0 -4.7462 0.2017 -1.0332 C 0 0 0 0 0 0 -3.6791 0.9999 -0.2660 C 0 0 2 0 0 0 -2.4170 0.1949 0.0009 C 0 0 0 0 0 0 -1.2252 0.4060 -0.5611 C 0 0 0 0 0 0 -0.1733 -0.5515 -0.0672 C 0 0 2 0 0 0 -0.8550 -1.2024 1.1628 C 0 0 1 0 0 0 -2.3716 -0.9370 1.0073 C 0 0 2 0 0 0 -3.0134 -2.1073 0.5077 O 0 0 0 0 0 0 -0.6357 -2.5874 1.2564 O 0 0 0 0 0 0 1.0919 0.0962 0.2478 N 0 0 0 0 0 0 1.3165 1.1042 1.1648 C 0 0 0 0 0 0 2.5511 1.5221 1.2556 N 0 0 0 0 0 0 3.2228 0.7390 0.3261 C 0 0 0 0 0 0 2.3285 -0.1552 -0.3213 C 0 0 0 0 0 0 2.6495 -1.0498 -1.2995 N 0 0 0 0 0 0 3.9533 -1.0099 -1.5894 C 0 0 0 0 0 0 4.9020 -0.2279 -1.0612 N 0 0 0 0 0 0 4.5695 0.6579 -0.1003 C 0 0 0 0 0 0 5.5370 1.4269 0.4052 N 0 0 0 0 0 0 -4.2315 1.4476 0.9534 O 0 0 0 0 0 0 -6.6464 0.4644 -2.0565 H 0 0 0 0 0 0 -6.4891 1.4547 -0.6142 H 0 0 0 0 0 0 -5.6265 1.8973 -2.0897 H 0 0 0 0 0 0 -4.2898 -0.2396 -1.9210 H 0 0 0 0 0 0 -5.1036 -0.6338 -0.4314 H 0 0 0 0 0 0 -3.3968 1.8740 -0.8559 H 0 0 0 0 0 0 -1.0102 1.1560 -1.3073 H 0 0 0 0 0 0 -0.0131 -1.2889 -0.8563 H 0 0 0 0 0 0 -0.5090 -0.7352 2.0857 H 0 0 0 0 0 0 -2.8135 -0.6374 1.9595 H 0 0 0 0 0 0 -3.9447 -2.0009 0.6401 H 0 0 0 0 0 0 -1.4279 -2.9476 0.8598 H 0 0 0 0 0 0 0.5281 1.5284 1.7711 H 0 0 0 0 0 0 4.2857 -1.7016 -2.3515 H 0 0 0 0 0 0 5.2958 2.0829 1.1332 H 0 0 0 0 0 0 6.4814 1.3177 0.0743 H 0 0 0 0 0 0 -4.9410 2.0437 0.7602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 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 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03832332 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_21_4_2_27 > 6_R_11_7_5_29 > 7_S_10_8_6_30 > 8_R_9_7_4_31 > 2.15294 > 5.49063e-05 > 1 $$$$ ZINC03832333 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.7832 0.1714 1.2644 C 0 0 0 0 0 0 4.8732 0.6686 0.6200 C 0 0 0 0 0 0 3.7719 1.2883 -0.1342 C 0 0 1 0 0 0 2.5247 0.4126 -0.1544 C 0 0 0 0 0 0 1.3487 0.6802 0.4221 C 0 0 0 0 0 0 0.3120 -0.3768 0.1429 C 0 0 2 0 0 0 0.9528 -1.1697 -1.0220 C 0 0 1 0 0 0 2.4690 -0.8680 -0.9627 C 0 0 2 0 0 0 3.1361 -1.9368 -0.2951 O 0 0 0 0 0 0 0.7524 -2.5585 -0.9464 O 0 0 0 0 0 0 -0.9976 0.1604 -0.1939 N 0 0 0 0 0 0 -1.2866 1.1806 -1.0784 C 0 0 0 0 0 0 -2.5543 1.4617 -1.2230 N 0 0 0 0 0 0 -3.1807 0.5588 -0.3736 C 0 0 0 0 0 0 -2.2260 -0.2648 0.2813 C 0 0 0 0 0 0 -2.4950 -1.2479 1.1873 N 0 0 0 0 0 0 -3.8085 -1.3726 1.3974 C 0 0 0 0 0 0 -4.8110 -0.6718 0.8543 N 0 0 0 0 0 0 -4.5303 0.3018 -0.0356 C 0 0 0 0 0 0 -5.5510 0.9850 -0.5595 N 0 0 0 0 0 0 3.4813 2.5669 0.3909 O 0 0 0 0 0 0 6.5758 -0.2576 1.8370 H 0 0 0 0 0 0 4.1134 1.4209 -1.1618 H 0 0 0 0 0 0 1.1391 1.5456 1.0335 H 0 0 0 0 0 0 0.2277 -0.9933 1.0400 H 0 0 0 0 0 0 0.5584 -0.8128 -1.9750 H 0 0 0 0 0 0 2.8800 -0.7243 -1.9635 H 0 0 0 0 0 0 4.0581 -1.7319 -0.2354 H 0 0 0 0 0 0 1.5454 -2.8619 -0.5081 H 0 0 0 0 0 0 -0.5198 1.7183 -1.6190 H 0 0 0 0 0 0 -4.0995 -2.1422 2.0993 H 0 0 0 0 0 0 -5.3466 1.7108 -1.2302 H 0 0 0 0 0 0 -6.4929 0.7543 -0.2899 H 0 0 0 0 0 0 4.0207 2.7020 1.1569 H 0 0 0 0 0 0 1 2 3 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 23 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03832333 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_21_4_2_23 > 6_R_11_7_5_25 > 7_S_10_8_6_26 > 8_R_9_7_4_27 > 0.30916 > 7.08241e-05 > 1 $$$$ ZINC03832340 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -7.3033 -2.5763 0.3179 C 0 0 0 0 0 0 -6.4113 -1.7121 -0.1036 C 0 0 0 0 0 0 -5.5093 -0.8506 -0.5085 C 0 0 0 0 0 0 -4.0614 -0.4874 0.4327 S 0 0 0 0 0 0 -3.1934 0.7265 -0.5987 C 0 0 0 0 0 0 -1.8879 1.1968 0.0557 C 0 0 2 0 0 0 -1.0958 2.2079 -0.7879 C 0 0 2 0 0 0 0.3734 1.8847 -0.4915 C 0 0 2 0 0 0 0.2673 0.6733 0.4508 C 0 0 1 0 0 0 -0.9799 0.1149 0.2139 O 0 0 0 0 0 0 1.3050 -0.3336 0.1182 N 0 0 0 0 0 0 1.1610 -1.6699 -0.1925 C 0 0 0 0 0 0 2.2794 -2.3127 -0.4159 N 0 0 0 0 0 0 3.2589 -1.3479 -0.2161 C 0 0 0 0 0 0 2.6613 -0.1072 0.1255 C 0 0 0 0 0 0 3.3125 1.0622 0.3952 N 0 0 0 0 0 0 4.6392 0.9076 0.3010 C 0 0 0 0 0 0 5.3316 -0.1935 -0.0125 N 0 0 0 0 0 0 4.6727 -1.3411 -0.2769 C 0 0 0 0 0 0 5.3913 -2.4235 -0.5841 N 0 0 0 0 0 0 1.0355 2.9884 0.1182 O 0 0 0 0 0 0 -1.3456 3.5405 -0.3955 O 0 0 0 0 0 0 -7.2361 -3.6243 0.0664 H 0 0 0 0 0 0 -8.1371 -2.2712 0.9326 H 0 0 0 0 0 0 -5.6168 -0.3221 -1.4444 H 0 0 0 0 0 0 -3.8504 1.5816 -0.7620 H 0 0 0 0 0 0 -2.9926 0.2815 -1.5734 H 0 0 0 0 0 0 -2.0945 1.6122 1.0446 H 0 0 0 0 0 0 -1.2961 2.0821 -1.8531 H 0 0 0 0 0 0 0.8805 1.5963 -1.4146 H 0 0 0 0 0 0 0.4073 0.9072 1.5090 H 0 0 0 0 0 0 0.1935 -2.1538 -0.2497 H 0 0 0 0 0 0 5.2368 1.7866 0.5037 H 0 0 0 0 0 0 4.8987 -3.2838 -0.7751 H 0 0 0 0 0 0 6.3960 -2.3666 -0.6077 H 0 0 0 0 0 0 1.9195 2.6805 0.3128 H 0 0 0 0 0 0 -0.4897 3.8253 -0.0667 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 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 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03832340 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_10_5_7_28 > 7_S_22_6_8_29 > 8_R_21_9_7_30 > 9_R_10_11_8_31 > -12.5348 > 7.66694e-05 > 1 $$$$ ZINC03832339 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -7.0423 -2.7870 0.4469 C 0 0 0 0 0 0 -6.3456 -1.9221 -0.0606 C 0 0 0 0 0 0 -5.4951 -0.8818 -0.6570 C 0 0 0 0 0 0 -4.0401 -0.5919 0.3843 S 0 0 0 0 0 0 -3.2087 0.6936 -0.5915 C 0 0 0 0 0 0 -1.9161 1.1701 0.0839 C 0 0 2 0 0 0 -1.1366 2.2208 -0.7232 C 0 0 2 0 0 0 0.3360 1.9102 -0.4295 C 0 0 2 0 0 0 0.2436 0.6710 0.4771 C 0 0 1 0 0 0 -0.9909 0.0993 0.2125 O 0 0 0 0 0 0 1.3005 -0.3092 0.1252 N 0 0 0 0 0 0 1.1792 -1.6400 -0.2167 C 0 0 0 0 0 0 2.3086 -2.2595 -0.4508 N 0 0 0 0 0 0 3.2716 -1.2840 -0.2241 C 0 0 0 0 0 0 2.6529 -0.0614 0.1442 C 0 0 0 0 0 0 3.2847 1.1113 0.4446 N 0 0 0 0 0 0 4.6139 0.9799 0.3525 C 0 0 0 0 0 0 5.3251 -0.1023 0.0159 N 0 0 0 0 0 0 4.6853 -1.2534 -0.2784 C 0 0 0 0 0 0 5.4220 -2.3170 -0.6079 N 0 0 0 0 0 0 0.9807 3.0053 0.2140 O 0 0 0 0 0 0 -1.4065 3.5376 -0.2919 O 0 0 0 0 0 0 -7.6429 -3.5429 0.9008 H 0 0 0 0 0 0 -5.1900 -1.2058 -1.6523 H 0 0 0 0 0 0 -6.0779 0.0342 -0.7566 H 0 0 0 0 0 0 -2.9951 0.2995 -1.5853 H 0 0 0 0 0 0 -3.8878 1.5378 -0.7173 H 0 0 0 0 0 0 -2.1356 1.5497 1.0843 H 0 0 0 0 0 0 -1.3299 2.1251 -1.7927 H 0 0 0 0 0 0 0.8506 1.6549 -1.3582 H 0 0 0 0 0 0 0.3697 0.8764 1.5429 H 0 0 0 0 0 0 0.2190 -2.1369 -0.2882 H 0 0 0 0 0 0 5.1966 1.8631 0.5787 H 0 0 0 0 0 0 4.9433 -3.1800 -0.8209 H 0 0 0 0 0 0 6.4257 -2.2441 -0.6254 H 0 0 0 0 0 0 1.8671 2.7023 0.4057 H 0 0 0 0 0 0 -0.5566 3.8217 0.0527 H 0 0 0 0 0 0 1 2 3 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 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 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03832339 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_10_5_7_28 > 7_S_22_6_8_29 > 8_R_21_9_7_30 > 9_R_10_11_8_31 > 9.43064 > 6.15038e-05 > 1 $$$$ ZINC03832341 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -7.5473 1.8732 1.0912 C 0 0 0 0 0 0 -6.3545 1.4823 0.3267 C 0 0 0 0 0 0 -5.3606 1.1494 -0.2994 C 0 0 0 0 0 0 -3.9472 0.6340 -1.0848 S 0 0 0 0 0 0 -3.2387 -0.4423 0.1932 C 0 0 0 0 0 0 -1.9071 -1.0555 -0.2577 C 0 0 2 0 0 0 -1.2483 -1.9604 0.7956 C 0 0 2 0 0 0 0.2563 -1.7312 0.6100 C 0 0 2 0 0 0 0.2998 -0.6763 -0.5086 C 0 0 1 0 0 0 -0.9344 -0.0441 -0.4836 O 0 0 0 0 0 0 1.3509 0.3325 -0.2276 N 0 0 0 0 0 0 1.2452 1.7047 -0.1324 C 0 0 0 0 0 0 2.3685 2.3343 0.1027 N 0 0 0 0 0 0 3.3135 1.3167 0.1450 C 0 0 0 0 0 0 2.6893 0.0603 -0.0673 C 0 0 0 0 0 0 3.3040 -1.1586 -0.0958 N 0 0 0 0 0 0 4.6224 -1.0381 0.1051 C 0 0 0 0 0 0 5.3365 0.0728 0.3194 N 0 0 0 0 0 0 4.7135 1.2696 0.3454 C 0 0 0 0 0 0 5.4533 2.3602 0.5591 N 0 0 0 0 0 0 0.9243 -2.9350 0.2453 O 0 0 0 0 0 0 -1.5207 -3.3263 0.5674 O 0 0 0 0 0 0 -8.2852 2.3153 0.4217 H 0 0 0 0 0 0 -7.9812 0.9968 1.5725 H 0 0 0 0 0 0 -7.2746 2.6026 1.8539 H 0 0 0 0 0 0 -3.9502 -1.2379 0.4191 H 0 0 0 0 0 0 -3.0998 0.1354 1.1075 H 0 0 0 0 0 0 -2.0461 -1.6051 -1.1914 H 0 0 0 0 0 0 -1.5452 -1.6783 1.8071 H 0 0 0 0 0 0 0.6821 -1.3193 1.5273 H 0 0 0 0 0 0 0.5263 -1.0749 -1.5005 H 0 0 0 0 0 0 0.3017 2.2254 -0.2423 H 0 0 0 0 0 0 5.1920 -1.9580 0.0942 H 0 0 0 0 0 0 4.9884 3.2563 0.5720 H 0 0 0 0 0 0 6.4475 2.2722 0.6901 H 0 0 0 0 0 0 1.8359 -2.6871 0.0973 H 0 0 0 0 0 0 -0.6496 -3.6850 0.3821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 3 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 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 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03832341 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_10_5_7_28 > 7_S_22_6_8_29 > 8_R_21_9_7_30 > 9_R_10_11_8_31 > 6.3608 > 0.000206726 > 1 $$$$ ZINC03834084 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.7972 0.0233 1.1662 C 0 0 0 0 0 0 2.5182 0.4009 1.3851 C 0 0 0 0 0 0 1.4993 0.1515 0.4764 N 0 0 0 0 0 0 1.8060 -0.5089 -0.7364 C 0 0 0 0 0 0 0.9433 -0.7279 -1.5833 O 0 0 0 0 0 0 3.1037 -0.8887 -0.9424 N 0 0 0 0 0 0 4.0645 -0.6588 -0.0776 C 0 0 0 0 0 0 5.2936 -1.0780 -0.3960 N 0 0 0 0 0 0 0.1403 0.6257 0.8083 C 0 0 2 0 0 0 -0.8757 -0.4905 0.8685 C 0 0 0 0 0 0 -1.8821 -0.3260 0.0088 C 0 0 0 0 0 0 -1.7043 0.9066 -0.8473 C 0 0 2 0 0 0 -0.4496 1.6033 -0.2475 C 0 0 1 0 0 0 -0.9214 2.7720 0.3842 O 0 0 0 0 0 0 -2.8504 1.7541 -0.8041 O 0 0 0 0 0 0 -3.0541 -1.2695 -0.1882 C 0 0 0 0 0 0 -4.3232 -0.8047 0.5394 C 0 0 0 0 0 0 -5.3531 -1.7425 0.3100 O 0 0 0 0 0 0 4.5532 0.2392 1.9069 H 0 0 0 0 0 0 2.3019 0.9157 2.3097 H 0 0 0 0 0 0 5.4090 -1.5456 -1.2836 H 0 0 0 0 0 0 6.0822 -0.9289 0.2129 H 0 0 0 0 0 0 0.1274 1.0963 1.7928 H 0 0 0 0 0 0 -0.7781 -1.3157 1.5573 H 0 0 0 0 0 0 -1.5045 0.5935 -1.8741 H 0 0 0 0 0 0 0.2621 1.8860 -1.0251 H 0 0 0 0 0 0 -1.8428 2.7697 0.1119 H 0 0 0 0 0 0 -3.4795 1.4117 -1.4241 H 0 0 0 0 0 0 -3.2383 -1.3847 -1.2568 H 0 0 0 0 0 0 -2.7696 -2.2555 0.1816 H 0 0 0 0 0 0 -4.1386 -0.7210 1.6116 H 0 0 0 0 0 0 -4.6521 0.1737 0.1901 H 0 0 0 0 0 0 -6.1261 -1.4740 0.7852 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC03834084 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_3_13_10_23 > 12_R_15_13_11_25 > 13_S_14_12_9_26 > -18.1542 > 5.8629e-05 > 1 $$$$ ZINC03834083 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.0806 -2.9636 0.4011 C 0 0 0 0 0 0 -2.7830 -1.4891 0.1870 C 0 0 0 0 0 0 -1.5311 -1.0148 -0.0381 C 0 0 0 0 0 0 -1.2406 0.3310 -0.2367 N 0 0 0 0 0 0 -2.2927 1.2729 -0.1790 C 0 0 0 0 0 0 -2.1344 2.4823 -0.3145 O 0 0 0 0 0 0 -3.5676 0.7805 0.0477 N 0 0 0 0 0 0 -3.9055 -0.5524 0.2347 C 0 0 0 0 0 0 -5.0798 -0.8566 0.4268 O 0 0 0 0 0 0 0.0976 0.8597 -0.4437 C 0 0 2 0 0 0 1.1099 -0.1566 -0.9213 C 0 0 0 0 0 0 2.1055 -0.3473 -0.0549 C 0 0 0 0 0 0 1.9294 0.4739 1.2007 C 0 0 2 0 0 0 0.7370 1.4127 0.8611 C 0 0 1 0 0 0 1.3201 2.6710 0.6179 O 0 0 0 0 0 0 3.1074 1.2042 1.5302 O 0 0 0 0 0 0 3.2696 -1.3052 -0.2239 C 0 0 0 0 0 0 4.5374 -0.6166 -0.7479 C 0 0 0 0 0 0 5.5598 -1.5832 -0.8568 O 0 0 0 0 0 0 -3.5370 -3.1163 1.3800 H 0 0 0 0 0 0 -3.7825 -3.3180 -0.3549 H 0 0 0 0 0 0 -2.1829 -3.5787 0.3449 H 0 0 0 0 0 0 -0.7285 -1.7359 -0.0558 H 0 0 0 0 0 0 -4.3146 1.4545 0.0822 H 0 0 0 0 0 0 0.0195 1.6211 -1.2250 H 0 0 0 0 0 0 1.0169 -0.6447 -1.8802 H 0 0 0 0 0 0 1.6622 -0.1947 2.0210 H 0 0 0 0 0 0 0.0335 1.4994 1.6910 H 0 0 0 0 0 0 2.2181 2.5365 0.9272 H 0 0 0 0 0 0 3.7251 0.6067 1.9285 H 0 0 0 0 0 0 3.4634 -1.7995 0.7286 H 0 0 0 0 0 0 2.9758 -2.0889 -0.9235 H 0 0 0 0 0 0 4.3528 -0.1671 -1.7250 H 0 0 0 0 0 0 4.8708 0.1802 -0.0831 H 0 0 0 0 0 0 6.3317 -1.1753 -1.2233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03834083 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_4_14_11_25 > 13_R_16_14_12_27 > 14_S_15_13_10_28 > -21.6711 > 6.78213e-05 > 1 $$$$