ZINC03814457 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 5.4230 -0.4412 0.7616 C 0 0 0 0 0 0 4.2434 0.3667 0.1880 C 0 0 0 0 0 0 4.5978 0.9630 -1.1852 C 0 0 0 0 0 0 2.9575 -0.4703 0.1074 C 0 0 0 0 0 0 2.9988 -1.6999 0.0580 O 0 0 0 0 0 0 1.6357 0.2975 0.0804 C 0 0 0 0 0 0 0.5374 -0.6063 0.0692 O 0 0 0 0 0 0 -0.7229 -0.0532 0.0310 C 0 0 0 0 0 0 -1.8848 -0.8592 -0.0106 C 0 0 0 0 0 0 -3.1098 -0.1432 -0.0466 C 0 0 0 0 0 0 -4.0854 -1.1212 -0.0831 N 0 0 0 0 0 0 -3.4330 -2.2959 -0.0687 C 0 0 0 0 0 0 -2.1041 -2.2310 -0.0241 N 0 0 0 0 0 0 -3.2721 1.2054 -0.0433 N 0 0 0 0 0 0 -2.0919 1.8123 -0.0064 C 0 0 0 0 0 0 -0.8677 1.2990 0.0350 N 0 0 0 0 0 0 -2.1448 3.1672 -0.0074 N 0 0 0 0 0 0 5.7118 -1.2538 0.0931 H 0 0 0 0 0 0 6.2974 0.1913 0.9136 H 0 0 0 0 0 0 5.1671 -0.8852 1.7247 H 0 0 0 0 0 0 4.0364 1.1881 0.8743 H 0 0 0 0 0 0 5.4832 1.5956 -1.1194 H 0 0 0 0 0 0 4.8059 0.1785 -1.9146 H 0 0 0 0 0 0 3.7887 1.5777 -1.5810 H 0 0 0 0 0 0 1.6085 0.9288 -0.8080 H 0 0 0 0 0 0 1.5821 0.9425 0.9579 H 0 0 0 0 0 0 -5.0816 -0.9900 -0.1173 H 0 0 0 0 0 0 -3.9506 -3.2459 -0.0915 H 0 0 0 0 0 0 -3.0380 3.6039 0.1519 H 0 0 0 0 0 0 -1.3036 3.6737 0.2145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 16 2 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 14 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC03814457 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -78.6454 > 0.000213629 > 1 $$$$ ZINC03814459 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.2069 2.4332 0.1683 C 0 0 0 0 0 0 3.9680 1.3361 0.0191 N 0 0 0 0 0 0 3.0936 0.2661 -0.0051 C 0 0 0 0 0 0 1.8080 0.8502 0.1384 C 0 0 0 0 0 0 1.8933 2.2332 0.2504 N 0 0 0 0 0 0 0.7321 -0.0685 0.1386 C 0 0 0 0 0 0 1.0086 -1.3940 0.0148 N 0 0 0 0 0 0 2.2734 -1.7772 -0.1068 C 0 0 0 0 0 0 3.3866 -1.0536 -0.1367 N 0 0 0 0 0 0 2.4572 -3.1158 -0.2204 N 0 0 0 0 0 0 -0.5735 0.3558 0.2686 O 0 0 0 0 0 0 -1.5971 -0.6310 0.2422 C 0 0 0 0 0 0 -2.9575 0.0650 0.3723 C 0 0 2 0 0 0 -4.1165 -0.8888 0.6548 C 0 0 0 0 0 0 -5.3322 -0.1496 0.1130 C 0 0 0 0 0 0 -4.7364 0.9594 -0.7584 C 0 0 0 0 0 0 -3.3578 0.6367 -0.8635 O 0 0 0 0 0 0 3.6300 3.4278 0.2204 H 0 0 0 0 0 0 4.9699 1.3070 -0.0571 H 0 0 0 0 0 0 3.3600 -3.4373 -0.5285 H 0 0 0 0 0 0 1.6460 -3.6786 -0.4180 H 0 0 0 0 0 0 -1.4556 -1.3123 1.0829 H 0 0 0 0 0 0 -1.5595 -1.2189 -0.6765 H 0 0 0 0 0 0 -2.9193 0.8386 1.1419 H 0 0 0 0 0 0 -4.2043 -1.1389 1.7124 H 0 0 0 0 0 0 -3.9777 -1.8177 0.0998 H 0 0 0 0 0 0 -5.9676 -0.8188 -0.4679 H 0 0 0 0 0 0 -5.9361 0.2761 0.9151 H 0 0 0 0 0 0 -5.2028 1.0183 -1.7422 H 0 0 0 0 0 0 -4.8426 1.9307 -0.2727 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 9 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 M END > ZINC03814459 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 13_S_17_12_14_24 > -67.4705 > 9.48919e-05 > 1 $$$$ ZINC03814460 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.3194 -2.5066 0.0843 C 0 0 0 0 0 0 4.1145 -1.4610 -0.1995 N 0 0 0 0 0 0 3.3024 -0.3435 -0.1656 C 0 0 0 0 0 0 2.0148 -0.8475 0.1540 C 0 0 0 0 0 0 2.0369 -2.2280 0.3112 N 0 0 0 0 0 0 0.9970 0.1295 0.2432 C 0 0 0 0 0 0 1.3206 1.4309 0.0252 N 0 0 0 0 0 0 2.5804 1.7382 -0.2609 C 0 0 0 0 0 0 3.6434 0.9522 -0.3882 N 0 0 0 0 0 0 2.8175 3.0587 -0.4559 N 0 0 0 0 0 0 -0.3031 -0.2181 0.5456 O 0 0 0 0 0 0 -1.2774 0.8172 0.5722 C 0 0 0 0 0 0 -2.6317 0.1830 0.9135 C 0 0 1 0 0 0 -3.8036 1.1841 0.9337 C 0 0 0 0 0 0 -4.9476 0.5099 0.1612 C 0 0 0 0 0 0 -4.2606 -0.6554 -0.5236 C 0 0 0 0 0 0 -4.7986 -1.3641 -1.3655 O 0 0 0 0 0 0 -3.0155 -0.7920 -0.0881 N 0 0 0 0 0 0 3.6926 -3.5215 0.1277 H 0 0 0 0 0 0 5.1005 -1.4934 -0.3946 H 0 0 0 0 0 0 2.0224 3.6654 -0.5719 H 0 0 0 0 0 0 3.6977 3.3217 -0.8681 H 0 0 0 0 0 0 -1.0170 1.5627 1.3256 H 0 0 0 0 0 0 -1.3252 1.3193 -0.3962 H 0 0 0 0 0 0 -2.5677 -0.3307 1.8744 H 0 0 0 0 0 0 -4.0962 1.4367 1.9533 H 0 0 0 0 0 0 -3.5279 2.1149 0.4357 H 0 0 0 0 0 0 -5.4105 1.1759 -0.5673 H 0 0 0 0 0 0 -5.7190 0.1278 0.8301 H 0 0 0 0 0 0 -2.3825 -1.5024 -0.4255 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 9 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 M END > ZINC03814460 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 13_R_18_12_14_25 > -89.4303 > 5.17485e-05 > 1 $$$$ ZINC00023543 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.4176 2.4901 -0.1677 C 0 0 0 0 0 0 4.2194 1.4232 -0.0125 N 0 0 0 0 0 0 3.3861 0.3210 0.0175 C 0 0 0 0 0 0 2.0796 0.8557 -0.1302 C 0 0 0 0 0 0 2.1121 2.2406 -0.2464 N 0 0 0 0 0 0 1.0394 -0.1027 -0.1276 C 0 0 0 0 0 0 1.3640 -1.4153 0.0114 N 0 0 0 0 0 0 2.6422 -1.7506 0.1351 C 0 0 0 0 0 0 3.7278 -0.9858 0.1590 N 0 0 0 0 0 0 2.8754 -3.0804 0.2610 N 0 0 0 0 0 0 -0.2817 0.2733 -0.2613 O 0 0 0 0 0 0 -1.2715 -0.7482 -0.2401 C 0 0 0 0 0 0 -2.6608 -0.1052 -0.3894 C 0 0 0 0 0 0 -2.9869 0.8301 0.7938 C 0 0 0 0 0 0 -4.3813 1.4627 0.6518 C 0 0 0 0 0 0 -5.4676 0.3876 0.4955 C 0 0 0 0 0 0 -5.1545 -0.5453 -0.6843 C 0 0 0 0 0 0 -3.7597 -1.1767 -0.5397 C 0 0 0 0 0 0 3.8033 3.4995 -0.2259 H 0 0 0 0 0 0 5.2219 1.4320 0.0622 H 0 0 0 0 0 0 3.7926 -3.3723 0.5557 H 0 0 0 0 0 0 2.0863 -3.6784 0.4440 H 0 0 0 0 0 0 -1.0955 -1.4435 -1.0628 H 0 0 0 0 0 0 -1.2173 -1.3147 0.6913 H 0 0 0 0 0 0 -2.6493 0.4926 -1.3022 H 0 0 0 0 0 0 -2.9318 0.2736 1.7302 H 0 0 0 0 0 0 -2.2363 1.6189 0.8630 H 0 0 0 0 0 0 -4.3943 2.1262 -0.2141 H 0 0 0 0 0 0 -4.5964 2.0865 1.5201 H 0 0 0 0 0 0 -6.4404 0.8590 0.3505 H 0 0 0 0 0 0 -5.5414 -0.1952 1.4148 H 0 0 0 0 0 0 -5.2073 0.0155 -1.6186 H 0 0 0 0 0 0 -5.9119 -1.3272 -0.7514 H 0 0 0 0 0 0 -3.5523 -1.8037 -1.4078 H 0 0 0 0 0 0 -3.7487 -1.8394 0.3269 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 9 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC00023543 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -70.2463 > 6.35949e-05 > 1 $$$$ ZINC03814458 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.3613 -2.4981 -0.1524 C 0 0 0 0 0 0 -4.1672 -1.4319 -0.0142 N 0 0 0 0 0 0 -3.3369 -0.3275 0.0144 C 0 0 0 0 0 0 -2.0277 -0.8600 -0.1160 C 0 0 0 0 0 0 -2.0557 -2.2460 -0.2205 N 0 0 0 0 0 0 -0.9899 0.1011 -0.1117 C 0 0 0 0 0 0 -1.3193 1.4140 0.0130 N 0 0 0 0 0 0 -2.5995 1.7470 0.1215 C 0 0 0 0 0 0 -3.6833 0.9796 0.1414 N 0 0 0 0 0 0 -2.8371 3.0772 0.2339 N 0 0 0 0 0 0 0.3334 -0.2726 -0.2296 O 0 0 0 0 0 0 1.3203 0.7517 -0.2067 C 0 0 0 0 0 0 2.7113 0.1095 -0.3385 C 0 0 1 0 0 0 3.8196 1.1721 -0.4643 C 0 0 0 0 0 0 5.2017 0.5342 -0.7016 C 0 0 0 0 0 0 5.4426 -0.6648 0.1970 C 0 0 0 0 0 0 4.4658 -1.2787 0.8857 C 0 0 0 0 0 0 3.0106 -0.8474 0.8374 C 0 0 0 0 0 0 -3.7439 -3.5089 -0.2059 H 0 0 0 0 0 0 -5.1703 -1.4425 0.0507 H 0 0 0 0 0 0 -2.0511 3.6786 0.4192 H 0 0 0 0 0 0 -3.7577 3.3692 0.5176 H 0 0 0 0 0 0 1.2565 1.3242 0.7204 H 0 0 0 0 0 0 1.1512 1.4415 -1.0355 H 0 0 0 0 0 0 2.7159 -0.4764 -1.2591 H 0 0 0 0 0 0 3.5943 1.8653 -1.2757 H 0 0 0 0 0 0 3.8483 1.7686 0.4487 H 0 0 0 0 0 0 5.2922 0.2036 -1.7369 H 0 0 0 0 0 0 5.9856 1.2737 -0.5351 H 0 0 0 0 0 0 6.4576 -1.0308 0.2606 H 0 0 0 0 0 0 4.7020 -2.1203 1.5212 H 0 0 0 0 0 0 2.7686 -0.3729 1.7890 H 0 0 0 0 0 0 2.3797 -1.7340 0.7596 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 9 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC03814458 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 13_S_12_18_14_25 > -72.9091 > 6.51479e-05 > 1 $$$$ ZINC01641925 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.9330 3.4393 -0.0359 C 0 0 0 0 0 0 2.5640 2.9665 -0.0167 N 0 0 0 0 0 0 1.4133 3.7240 0.0347 C 0 0 0 0 0 0 0.2970 3.0436 0.0401 N 0 0 0 0 0 0 0.7198 1.7207 -0.0120 C 0 0 0 0 0 0 2.1374 1.6517 -0.0492 C 0 0 0 0 0 0 2.8955 0.5216 -0.1046 N 0 0 0 0 0 0 2.1309 -0.5674 -0.1198 C 0 0 0 0 0 0 0.7974 -0.6560 -0.0898 N 0 0 0 0 0 0 0.0519 0.4735 -0.0352 C 0 0 0 0 0 0 -1.2901 0.3971 -0.0039 N 0 0 0 0 0 0 -2.0610 -0.8309 -0.0042 C 0 0 0 0 0 0 -3.5500 -0.5616 -0.0009 C 0 0 0 0 0 0 -4.3168 -0.8193 1.1539 C 0 0 0 0 0 0 -5.7003 -0.5538 1.1562 C 0 0 0 0 0 0 -6.3193 -0.0281 0.0052 C 0 0 0 0 0 0 -5.5543 0.2331 -1.1483 C 0 0 0 0 0 0 -4.1709 -0.0321 -1.1509 C 0 0 0 0 0 0 2.8269 -1.7443 -0.1746 N 0 0 0 0 0 0 2.3177 -3.0815 0.0593 C 0 0 0 0 0 0 3.3671 -4.1111 -0.3660 C 0 0 0 0 0 0 4.5619 -3.8638 0.3534 O 0 0 0 0 0 0 4.3627 3.2685 -1.0233 H 0 0 0 0 0 0 3.9743 4.5033 0.1971 H 0 0 0 0 0 0 4.5188 2.8897 0.7019 H 0 0 0 0 0 0 1.4256 4.8052 0.0682 H 0 0 0 0 0 0 -1.8441 1.2397 0.0580 H 0 0 0 0 0 0 -1.8041 -1.4194 -0.8863 H 0 0 0 0 0 0 -1.7849 -1.4301 0.8648 H 0 0 0 0 0 0 -3.8468 -1.2191 2.0410 H 0 0 0 0 0 0 -6.2865 -0.7530 2.0415 H 0 0 0 0 0 0 -7.3804 0.1747 0.0074 H 0 0 0 0 0 0 -6.0286 0.6362 -2.0314 H 0 0 0 0 0 0 -3.5860 0.1690 -2.0372 H 0 0 0 0 0 0 3.8307 -1.6693 -0.0739 H 0 0 0 0 0 0 2.0749 -3.1912 1.1170 H 0 0 0 0 0 0 1.3940 -3.2297 -0.5020 H 0 0 0 0 0 0 3.0129 -5.1220 -0.1591 H 0 0 0 0 0 0 3.5595 -4.0452 -1.4382 H 0 0 0 0 0 0 5.2159 -4.4884 0.0793 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 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 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 7 8 1 0 0 0 8 9 2 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 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 18 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 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 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 40 1 0 0 0 M END > ZINC01641925 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -42.2404 > 0.000120409 > 1 $$$$ ZINC01649340 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.5341 4.5270 2.3801 C 0 0 0 0 0 0 -1.5780 4.7060 0.8558 C 0 0 0 0 0 0 -1.0168 3.4922 0.0913 C 0 0 2 0 0 0 -0.9120 3.7418 -1.4222 C 0 0 0 0 0 0 -2.2045 3.9814 -1.9526 O 0 0 0 0 0 0 -1.8270 2.3081 0.3247 N 0 0 0 0 0 0 -1.4266 1.0022 0.2139 C 0 0 0 0 0 0 -0.1111 0.7644 0.2194 N 0 0 0 0 0 0 0.3408 -0.5076 0.1165 C 0 0 0 0 0 0 -0.6061 -1.5525 0.0004 C 0 0 0 0 0 0 -1.9668 -1.1456 0.0045 C 0 0 0 0 0 0 -2.4281 0.1329 0.1077 N 0 0 0 0 0 0 -2.6966 -2.3179 -0.1187 N 0 0 0 0 0 0 -1.7530 -3.3228 -0.1860 C 0 0 0 0 0 0 -0.5072 -2.9322 -0.1227 N 0 0 0 0 0 0 -4.1446 -2.4607 -0.1654 C 0 0 0 0 0 0 -4.5980 -3.0563 -1.5071 C 0 0 0 0 0 0 -4.6575 -3.2788 1.0296 C 0 0 0 0 0 0 1.6618 -0.7571 0.1235 N 0 0 0 0 0 0 2.7036 0.2401 0.2759 C 0 0 0 0 0 0 4.0867 -0.3686 0.1957 C 0 0 0 0 0 0 4.9237 -0.3845 1.3302 C 0 0 0 0 0 0 6.2060 -0.9626 1.2535 C 0 0 0 0 0 0 6.6537 -1.5274 0.0433 C 0 0 0 0 0 0 5.8185 -1.5144 -1.0908 C 0 0 0 0 0 0 4.5362 -0.9366 -1.0145 C 0 0 0 0 0 0 -0.5163 4.3450 2.7252 H 0 0 0 0 0 0 -1.9075 5.4159 2.8881 H 0 0 0 0 0 0 -2.1474 3.6825 2.6959 H 0 0 0 0 0 0 -1.0013 5.5927 0.5908 H 0 0 0 0 0 0 -2.6025 4.9091 0.5408 H 0 0 0 0 0 0 -0.0109 3.3021 0.4689 H 0 0 0 0 0 0 -0.2683 4.5985 -1.6265 H 0 0 0 0 0 0 -0.4637 2.8808 -1.9210 H 0 0 0 0 0 0 -2.1469 3.9814 -2.8951 H 0 0 0 0 0 0 -2.8062 2.4481 0.1253 H 0 0 0 0 0 0 -2.0235 -4.3650 -0.2850 H 0 0 0 0 0 0 -4.5731 -1.4596 -0.0875 H 0 0 0 0 0 0 -4.2288 -4.0721 -1.6485 H 0 0 0 0 0 0 -5.6862 -3.0891 -1.5706 H 0 0 0 0 0 0 -4.2424 -2.4515 -2.3424 H 0 0 0 0 0 0 -4.2908 -4.3051 1.0094 H 0 0 0 0 0 0 -4.3436 -2.8299 1.9730 H 0 0 0 0 0 0 -5.7473 -3.3180 1.0359 H 0 0 0 0 0 0 1.9968 -1.7095 0.0807 H 0 0 0 0 0 0 2.5995 0.9949 -0.5051 H 0 0 0 0 0 0 2.5723 0.7540 1.2295 H 0 0 0 0 0 0 4.5852 0.0444 2.2626 H 0 0 0 0 0 0 6.8461 -0.9731 2.1239 H 0 0 0 0 0 0 7.6375 -1.9700 -0.0149 H 0 0 0 0 0 0 6.1618 -1.9469 -2.0194 H 0 0 0 0 0 0 3.8980 -0.9270 -1.8866 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 3 6 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 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 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 14 37 1 0 0 0 16 17 1 0 0 0 16 18 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 18 43 1 0 0 0 18 44 1 0 0 0 19 20 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 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 52 1 0 0 0 M END > ZINC01649340 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_6_4_2_32 > -33.4734 > 7.14544e-05 > 1 $$$$ ZINC01487345 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -4.3816 3.9173 1.5082 C 0 0 0 0 0 0 -4.0548 3.1862 0.1970 C 0 0 0 0 0 0 -4.4070 4.0318 -1.0364 C 0 0 0 0 0 0 -2.6607 2.7684 0.1638 N 0 0 0 0 0 0 -1.5423 3.5765 0.1969 C 0 0 0 0 0 0 -0.3946 2.9524 0.1544 N 0 0 0 0 0 0 -0.7566 1.6134 0.0871 C 0 0 0 0 0 0 -2.1681 1.4747 0.0914 C 0 0 0 0 0 0 -2.8646 0.3066 0.0350 N 0 0 0 0 0 0 -2.0576 -0.7584 -0.0268 C 0 0 0 0 0 0 -0.7180 -0.7602 -0.0380 N 0 0 0 0 0 0 -0.0301 0.4032 0.0173 C 0 0 0 0 0 0 1.3141 0.3924 0.0064 N 0 0 0 0 0 0 2.1434 -0.7936 -0.0877 C 0 0 0 0 0 0 3.6187 -0.4612 -0.0294 C 0 0 0 0 0 0 4.4459 -0.6919 -1.1459 C 0 0 0 0 0 0 5.8168 -0.3713 -1.0920 C 0 0 0 0 0 0 6.3779 0.1873 0.0838 C 0 0 0 0 0 0 5.5401 0.4150 1.1936 C 0 0 0 0 0 0 4.1698 0.0950 1.1416 C 0 0 0 0 0 0 7.7046 0.5309 0.2239 O 0 0 0 0 0 0 8.5751 0.3009 -0.8740 C 0 0 0 0 0 0 -2.6787 -2.0020 -0.0858 N 0 0 0 0 0 0 -1.9441 -3.2649 -0.1710 C 0 0 0 0 0 0 -1.3896 -3.7004 1.1942 C 0 0 0 0 0 0 -2.4192 -4.2803 1.9723 O 0 0 0 0 0 0 -4.1315 -2.1777 -0.0679 C 0 0 0 0 0 0 -4.7611 -1.8940 -1.4403 C 0 0 0 0 0 0 -4.5724 -3.0030 -2.2987 O 0 0 0 0 0 0 -5.4434 4.1591 1.5653 H 0 0 0 0 0 0 -4.1436 3.2948 2.3718 H 0 0 0 0 0 0 -3.8257 4.8500 1.6052 H 0 0 0 0 0 0 -4.6663 2.2825 0.1630 H 0 0 0 0 0 0 -4.1879 3.4894 -1.9571 H 0 0 0 0 0 0 -5.4691 4.2783 -1.0495 H 0 0 0 0 0 0 -3.8508 4.9690 -1.0605 H 0 0 0 0 0 0 -1.6078 4.6544 0.2542 H 0 0 0 0 0 0 1.8264 1.2635 0.0221 H 0 0 0 0 0 0 1.8981 -1.4723 0.7306 H 0 0 0 0 0 0 1.9119 -1.3210 -1.0144 H 0 0 0 0 0 0 4.0325 -1.1144 -2.0503 H 0 0 0 0 0 0 6.4166 -0.5634 -1.9680 H 0 0 0 0 0 0 5.9572 0.8394 2.0951 H 0 0 0 0 0 0 3.5440 0.2751 2.0039 H 0 0 0 0 0 0 8.6195 -0.7580 -1.1324 H 0 0 0 0 0 0 8.2718 0.8754 -1.7502 H 0 0 0 0 0 0 9.5832 0.6168 -0.6059 H 0 0 0 0 0 0 -2.5639 -4.0530 -0.6016 H 0 0 0 0 0 0 -1.1195 -3.1358 -0.8729 H 0 0 0 0 0 0 -0.6099 -4.4491 1.0500 H 0 0 0 0 0 0 -0.9335 -2.8648 1.7265 H 0 0 0 0 0 0 -2.1061 -4.3839 2.8568 H 0 0 0 0 0 0 -4.4036 -3.1757 0.2794 H 0 0 0 0 0 0 -4.5509 -1.4947 0.6716 H 0 0 0 0 0 0 -5.8332 -1.7325 -1.3240 H 0 0 0 0 0 0 -4.3501 -0.9892 -1.8897 H 0 0 0 0 0 0 -4.8099 -2.7481 -3.1760 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 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 8 1 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 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 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 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 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 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 45 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 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 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 57 1 0 0 0 M END > ZINC01487345 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -23.1357 > 8.18592e-05 > 1 $$$$ ZINC03814479 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -5.4578 -0.3830 -0.4997 C 0 0 0 0 0 0 -5.1572 0.5631 0.6729 C 0 0 0 0 0 0 -3.7716 1.2128 0.5228 C 0 0 0 0 0 0 -2.6579 0.1556 0.3800 C 0 0 0 0 0 0 -2.9714 -0.7924 -0.7966 C 0 0 0 0 0 0 -4.3565 -1.4437 -0.6490 C 0 0 0 0 0 0 -1.2780 0.8173 0.2258 C 0 0 0 0 0 0 -0.2729 -0.1908 0.2522 O 0 0 0 0 0 0 1.0465 0.1950 0.1150 C 0 0 0 0 0 0 2.0599 -0.7815 0.1274 C 0 0 0 0 0 0 3.3787 -0.2943 -0.0212 C 0 0 0 0 0 0 3.6372 1.0140 -0.1583 N 0 0 0 0 0 0 2.5958 1.8254 -0.1473 C 0 0 0 0 0 0 1.3227 1.5100 -0.0281 N 0 0 0 0 0 0 2.8676 3.1483 -0.2829 N 0 0 0 0 0 0 4.4709 -1.0649 -0.0437 N 0 0 0 0 0 0 1.6556 -2.1634 0.2889 N 0 0 0 0 0 0 2.5426 -2.9908 0.3112 O 0 0 0 0 0 0 -6.4237 -0.8671 -0.3502 H 0 0 0 0 0 0 -5.5410 0.1918 -1.4232 H 0 0 0 0 0 0 -5.2025 0.0090 1.6115 H 0 0 0 0 0 0 -5.9256 1.3348 0.7341 H 0 0 0 0 0 0 -3.5732 1.8495 1.3860 H 0 0 0 0 0 0 -3.7707 1.8692 -0.3487 H 0 0 0 0 0 0 -2.6394 -0.4351 1.2974 H 0 0 0 0 0 0 -2.9264 -0.2412 -1.7369 H 0 0 0 0 0 0 -2.2107 -1.5715 -0.8627 H 0 0 0 0 0 0 -4.3604 -2.1014 0.2215 H 0 0 0 0 0 0 -4.5639 -2.0764 -1.5128 H 0 0 0 0 0 0 -1.1115 1.5201 1.0441 H 0 0 0 0 0 0 -1.2328 1.3789 -0.7091 H 0 0 0 0 0 0 2.0968 3.7502 -0.5178 H 0 0 0 0 0 0 3.7895 3.3893 -0.6062 H 0 0 0 0 0 0 4.3952 -2.0553 0.1392 H 0 0 0 0 0 0 5.3861 -0.6448 -0.0478 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 M END > ZINC03814479 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -112.542 > 8.83166e-05 > 1 $$$$ ZINC03814467 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -5.4774 -1.5130 0.0559 C 0 0 0 0 0 0 -4.0735 -1.7267 0.0634 O 0 0 0 0 0 0 -3.2456 -0.6281 -0.0048 C 0 0 0 0 0 0 -3.7105 0.7182 -0.0829 C 0 0 0 0 0 0 -2.8030 1.7995 -0.1503 C 0 0 0 0 0 0 -1.4329 1.4973 -0.1375 C 0 0 0 0 0 0 -0.9630 0.1993 -0.0623 C 0 0 0 0 0 0 -1.8546 -0.8863 0.0053 C 0 0 0 0 0 0 0.4963 0.2611 -0.0714 C 0 0 0 0 0 0 1.3481 -0.7897 -0.0123 C 0 0 0 0 0 0 2.7778 -0.9144 -0.0102 C 0 0 0 0 0 0 3.5706 -2.0405 0.0536 C 0 0 0 0 0 0 4.9179 -1.6701 0.0267 N 0 0 0 0 0 0 4.8947 -0.3448 -0.0518 C 0 0 0 0 0 0 3.6568 0.1508 -0.0766 N 0 0 0 0 0 0 0.8242 1.6916 -0.1574 C 0 0 0 0 0 0 1.9234 2.2439 -0.1942 O 0 0 0 0 0 0 -0.3379 2.3596 -0.1927 N 0 0 0 0 0 0 -5.8017 -1.0243 -0.8638 H 0 0 0 0 0 0 -5.7951 -0.9189 0.9139 H 0 0 0 0 0 0 -5.9875 -2.4744 0.1148 H 0 0 0 0 0 0 -4.7649 0.9474 -0.0926 H 0 0 0 0 0 0 -3.1569 2.8183 -0.2094 H 0 0 0 0 0 0 -1.4917 -1.9015 0.0642 H 0 0 0 0 0 0 0.8654 -1.7537 0.0467 H 0 0 0 0 0 0 3.2810 -3.0798 0.1163 H 0 0 0 0 0 0 5.7848 0.2667 -0.0914 H 0 0 0 0 0 0 3.3839 1.1304 -0.1337 H 0 0 0 0 0 0 -0.4143 3.3620 -0.2518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 18 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 M END > ZINC03814467 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 15.8988 > 9.18991e-05 > 1 $$$$ ZINC03814470 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.4150 3.1968 -0.2266 C 0 0 0 0 0 0 -3.3181 2.2987 -0.1734 O 0 0 0 0 0 0 -3.6258 0.9685 -0.0152 C 0 0 0 0 0 0 -4.9301 0.4008 0.1005 C 0 0 0 0 0 0 -4.7402 -0.9475 0.2403 C 0 0 0 0 0 0 -3.3744 -1.1738 0.2089 N 0 0 0 0 0 0 -2.6674 0.0001 0.0514 C 0 0 0 0 0 0 -1.2357 0.0607 -0.0141 C 0 0 0 0 0 0 -0.2441 -0.8584 0.0457 C 0 0 0 0 0 0 1.1901 -0.5972 -0.0419 C 0 0 0 0 0 0 1.9152 0.5977 -0.2024 C 0 0 0 0 0 0 3.3327 0.5314 -0.2534 C 0 0 0 0 0 0 3.9785 -0.7330 -0.1416 C 0 0 0 0 0 0 3.2370 -1.9259 0.0194 C 0 0 0 0 0 0 1.8389 -1.8140 0.0646 C 0 0 0 0 0 0 0.8776 -2.8135 0.2135 N 0 0 0 0 0 0 -0.3665 -2.3132 0.2099 C 0 0 0 0 0 0 -1.3756 -3.0065 0.3272 O 0 0 0 0 0 0 4.1292 1.7644 -0.4211 N 0 3 0 0 0 0 3.5317 2.8316 -0.5133 O 0 0 0 0 0 0 5.3512 1.6623 -0.4602 O 0 5 0 0 0 0 -4.0447 4.2140 -0.3531 H 0 0 0 0 0 0 -5.0696 2.9741 -1.0703 H 0 0 0 0 0 0 -4.9970 3.1673 0.6956 H 0 0 0 0 0 0 -5.8869 0.9015 0.0851 H 0 0 0 0 0 0 -5.4401 -1.7625 0.3582 H 0 0 0 0 0 0 -2.9167 -2.0830 0.2896 H 0 0 0 0 0 0 -0.9005 1.0794 -0.1394 H 0 0 0 0 0 0 1.4032 1.5456 -0.2851 H 0 0 0 0 0 0 5.0573 -0.7879 -0.1800 H 0 0 0 0 0 0 3.7325 -2.8825 0.1037 H 0 0 0 0 0 0 1.0932 -3.7926 0.3118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03814470 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 18.0809 > 5.01055e-05 > 1 $$$$ ZINC03814455 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 6.9826 0.8037 2.0460 C 0 0 0 0 0 0 6.8931 -0.1384 0.8406 C 0 0 0 0 0 0 5.8062 0.2352 -0.1097 C 0 0 0 0 0 0 5.8069 0.6594 -1.4137 C 0 0 0 0 0 0 4.4895 0.8612 -1.7998 N 0 0 0 0 0 0 3.7649 0.5400 -0.7292 C 0 0 0 0 0 0 4.5155 0.1578 0.3390 O 0 0 0 0 0 0 2.2797 0.5763 -0.5975 C 0 0 0 0 0 0 1.6131 -1.1121 -0.4890 S 0 0 0 0 0 0 -0.1398 -0.9765 -0.3535 C 0 0 0 0 0 0 -1.0352 -2.0072 -0.2085 C 0 0 0 0 0 0 -2.3641 -1.5828 -0.1299 N 0 0 0 0 0 0 -2.4807 -0.2545 -0.2104 C 0 0 0 0 0 0 -0.9414 0.5746 -0.3978 S 0 0 0 0 0 0 -3.7067 0.4553 -0.1667 N 0 0 0 0 0 0 -4.9509 -0.0066 0.0399 C 0 0 0 0 0 0 -5.2416 -1.1805 0.2548 O 0 0 0 0 0 0 -6.0689 1.0453 0.0079 C 0 0 0 0 0 0 -7.0664 0.7347 -1.1205 C 0 0 0 0 0 0 -6.7788 1.1169 1.3702 C 0 0 0 0 0 0 7.1756 1.8291 1.7297 H 0 0 0 0 0 0 6.0529 0.7989 2.6159 H 0 0 0 0 0 0 7.7867 0.5031 2.7177 H 0 0 0 0 0 0 6.7287 -1.1590 1.1881 H 0 0 0 0 0 0 7.8482 -0.1471 0.3145 H 0 0 0 0 0 0 6.6333 0.8331 -2.0880 H 0 0 0 0 0 0 1.8579 1.0901 -1.4612 H 0 0 0 0 0 0 2.0177 1.1407 0.2969 H 0 0 0 0 0 0 -0.8155 -3.0637 -0.1533 H 0 0 0 0 0 0 -3.6331 1.4484 -0.3061 H 0 0 0 0 0 0 -5.6295 2.0231 -0.1933 H 0 0 0 0 0 0 -7.8352 1.5042 -1.1911 H 0 0 0 0 0 0 -6.5663 0.6772 -2.0880 H 0 0 0 0 0 0 -7.5677 -0.2203 -0.9541 H 0 0 0 0 0 0 -6.0743 1.3315 2.1746 H 0 0 0 0 0 0 -7.5386 1.8984 1.3790 H 0 0 0 0 0 0 -7.2716 0.1730 1.6098 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 24 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 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 29 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 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03814455 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 0.133763 > 0.000126037 > 1 $$$$ ZINC03814464 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.2825 4.9287 0.6923 C 0 0 0 0 0 0 0.9343 4.2064 0.5846 C 0 0 0 0 0 0 1.0496 2.8497 -0.1251 C 0 0 0 0 0 0 -0.2936 2.1179 -0.2276 C 0 0 0 0 0 0 -0.0658 0.8812 -0.8829 O 0 0 0 0 0 0 -0.9820 -0.1377 -0.7193 C 0 0 0 0 0 0 -2.3601 0.0735 -0.4399 C 0 0 0 0 0 0 -3.2886 1.1522 -0.2202 C 0 0 0 0 0 0 -4.5061 0.7170 0.0060 N 0 0 0 0 0 0 -4.4228 -0.6352 -0.0697 N 0 0 0 0 0 0 -3.1543 -1.0976 -0.3440 C 0 0 0 0 0 0 -2.7600 -2.3867 -0.4907 N 0 0 0 0 0 0 -1.4477 -2.5317 -0.7715 C 0 0 0 0 0 0 -0.5295 -1.4696 -0.8766 C 0 0 0 0 0 0 0.8900 -1.8009 -1.1642 C 0 0 0 0 0 0 1.2034 -2.5835 -2.0625 O 0 0 0 0 0 0 1.9562 -1.2019 -0.2947 C 0 0 0 0 0 0 3.2333 -0.9753 -0.6288 N 0 0 0 0 0 0 3.9817 -0.4265 0.4143 C 0 0 0 0 0 0 3.2631 -0.2502 1.5691 C 0 0 0 0 0 0 1.6100 -0.7738 1.3856 S 0 0 0 0 0 0 2.7065 5.1234 -0.2934 H 0 0 0 0 0 0 2.1717 5.8873 1.2000 H 0 0 0 0 0 0 3.0046 4.3368 1.2559 H 0 0 0 0 0 0 0.2276 4.8416 0.0488 H 0 0 0 0 0 0 0.5231 4.0630 1.5848 H 0 0 0 0 0 0 1.7621 2.2185 0.4075 H 0 0 0 0 0 0 1.4580 2.9915 -1.1267 H 0 0 0 0 0 0 -0.7049 1.9616 0.7712 H 0 0 0 0 0 0 -0.9965 2.7173 -0.8060 H 0 0 0 0 0 0 -3.1104 2.2172 -0.2180 H 0 0 0 0 0 0 -5.2363 -1.2188 0.0593 H 0 0 0 0 0 0 -1.1153 -3.5527 -0.8997 H 0 0 0 0 0 0 5.0243 -0.1953 0.2463 H 0 0 0 0 0 0 3.6069 0.1476 2.5122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 M END > ZINC03814464 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 0.565925 > 0.000130741 > 1 $$$$ ZINC00003491 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -1.2363 -3.9661 0.1334 C 0 0 0 0 0 0 -1.8823 -2.7026 0.0871 O 0 0 0 0 0 0 -1.1094 -1.5605 0.0462 C 0 0 0 0 0 0 0.3179 -1.5784 0.0478 C 0 0 0 0 0 0 1.1181 -0.4009 0.0056 C 0 0 0 0 0 0 0.4243 0.8448 -0.0400 C 0 0 0 0 0 0 -0.9618 0.8117 -0.0397 C 0 0 0 0 0 0 -1.7841 -0.3178 0.0007 C 0 0 0 0 0 0 -3.1783 -0.0524 -0.0099 C 0 0 0 0 0 0 -3.6605 1.2808 -0.0585 C 0 0 0 0 0 0 -2.7735 2.3831 -0.0979 C 0 0 0 0 0 0 -1.3897 2.1306 -0.0879 C 0 0 0 0 0 0 -0.2794 2.9959 -0.1185 N 0 0 0 0 0 0 0.8582 2.2834 -0.0919 C 0 0 0 0 0 0 2.0031 2.7300 -0.1074 O 0 0 0 0 0 0 -4.0768 -1.0648 0.0263 F 0 0 0 0 0 0 2.5819 -0.5750 0.0129 C 0 0 0 0 0 0 3.3708 -1.6978 0.0541 C 0 0 0 0 0 0 4.7397 -1.2973 0.0405 C 0 0 0 0 0 0 4.7720 0.0664 -0.0090 C 0 0 0 0 0 0 3.4604 0.4870 -0.0251 N 0 0 0 0 0 0 -0.6207 -4.1324 -0.7516 H 0 0 0 0 0 0 -0.6219 -4.0679 1.0289 H 0 0 0 0 0 0 -1.9903 -4.7526 0.1614 H 0 0 0 0 0 0 0.8304 -2.5248 0.0824 H 0 0 0 0 0 0 -4.7269 1.4503 -0.0654 H 0 0 0 0 0 0 -3.1569 3.3923 -0.1348 H 0 0 0 0 0 0 -0.3366 4.0009 -0.1550 H 0 0 0 0 0 0 3.0150 -2.7163 0.0908 H 0 0 0 0 0 0 5.6068 -1.9418 0.0644 H 0 0 0 0 0 0 5.5922 0.7701 -0.0339 H 0 0 0 0 0 0 3.1555 1.4624 -0.0606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00003491 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 46.1695 > 5.66423e-05 > 1 $$$$ ZINC03814473 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 3.4065 4.4552 -0.9098 C 0 0 0 0 0 0 2.1667 3.7569 -1.0070 C 0 0 0 0 0 0 2.3449 2.4765 -0.5454 C 0 0 0 0 0 0 3.6714 2.4013 -0.1762 N 0 0 0 0 0 0 4.3283 3.5928 -0.3908 C 0 0 0 0 0 0 1.4130 1.3427 -0.4191 C 0 0 0 0 0 0 0.0706 1.5530 -0.8394 C 0 0 0 0 0 0 -0.9293 0.5527 -0.7647 C 0 0 0 0 0 0 -0.6231 -0.7364 -0.2587 C 0 0 0 0 0 0 -1.4445 -1.8848 -0.0879 C 0 0 0 0 0 0 -0.9051 -3.0910 0.4284 C 0 0 0 0 0 0 0.4576 -3.1907 0.7952 C 0 0 0 0 0 0 1.2782 -2.0594 0.6417 C 0 0 0 0 0 0 0.7120 -0.9001 0.1301 C 0 0 0 0 0 0 1.7289 0.0449 0.0836 C 0 0 0 0 0 0 2.9875 -0.5915 0.6057 C 0 0 0 0 0 0 4.0959 -0.0799 0.7343 O 0 0 0 0 0 0 2.6429 -1.8505 0.9174 N 0 0 0 0 0 0 -2.7662 -1.8505 -0.3902 F 0 0 0 0 0 0 -2.5458 0.9607 -1.3525 S 0 0 0 0 0 0 -3.6085 1.0232 0.1067 C 0 0 0 0 0 0 -5.0700 0.7998 -0.3052 C 0 0 0 0 0 0 -5.9786 0.7743 0.8558 N 0 3 0 0 0 0 3.6020 5.4798 -1.1932 H 0 0 0 0 0 0 1.2435 4.1696 -1.3845 H 0 0 0 0 0 0 4.1040 1.5561 0.2039 H 0 0 0 0 0 0 5.3779 3.7111 -0.1587 H 0 0 0 0 0 0 -0.2118 2.5134 -1.2427 H 0 0 0 0 0 0 -1.5486 -3.9510 0.5432 H 0 0 0 0 0 0 0.8545 -4.1174 1.1851 H 0 0 0 0 0 0 3.2691 -2.5472 1.2908 H 0 0 0 0 0 0 -3.2829 0.2602 0.8144 H 0 0 0 0 0 0 -3.4685 1.9904 0.5919 H 0 0 0 0 0 0 -5.3867 1.5845 -0.9948 H 0 0 0 0 0 0 -5.1595 -0.1463 -0.8432 H 0 0 0 0 0 0 -6.9253 0.6240 0.5352 H 0 0 0 0 0 0 -5.7180 0.0200 1.4757 H 0 0 0 0 0 0 -5.9328 1.6535 1.3514 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 27 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 31 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M CHG 1 23 1 M END > ZINC03814473 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 49.1422 > 0.000188438 > 1 $$$$ ZINC03814477 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -3.4637 2.4784 0.1897 C 0 0 0 0 0 0 -2.1117 2.8795 0.1606 C 0 0 0 0 0 0 -1.1427 1.8714 0.0670 C 0 0 0 0 0 0 -1.4770 0.5020 0.0029 C 0 0 0 0 0 0 -2.8307 0.0883 0.0311 C 0 0 0 0 0 0 -3.8187 1.1085 0.1261 C 0 0 0 0 0 0 -3.1242 -1.3081 -0.0366 N 0 0 0 0 0 0 -4.3059 -1.9385 -0.0249 C 0 0 0 0 0 0 -5.4094 -1.4224 0.0490 O 0 0 0 0 0 0 -4.1918 -3.2518 -0.1045 N 0 0 0 0 0 0 -0.2255 -0.3254 -0.0916 C 0 0 0 0 0 0 -0.1341 -1.5525 -0.1684 O 0 0 0 0 0 0 0.8464 0.6756 -0.0740 C 0 0 0 0 0 0 0.2945 1.9412 0.0160 C 0 0 0 0 0 0 1.1845 2.9156 0.0342 N 0 0 0 0 0 0 2.3542 2.2052 -0.0505 N 0 0 0 0 0 0 2.1967 0.8208 -0.1255 C 0 0 0 0 0 0 3.2898 -0.1216 -0.2153 C 0 0 0 0 0 0 4.4793 0.0333 -0.8816 C 0 0 0 0 0 0 5.3510 -1.0868 -0.7396 C 0 0 0 0 0 0 4.8177 -2.0774 0.0424 C 0 0 0 0 0 0 3.2303 -1.6524 0.6219 S 0 0 0 0 0 0 -4.2415 3.2249 0.2613 H 0 0 0 0 0 0 -1.8254 3.9207 0.2083 H 0 0 0 0 0 0 -4.8714 0.8714 0.1528 H 0 0 0 0 0 0 -2.3075 -1.8958 -0.1026 H 0 0 0 0 0 0 -3.3090 -3.7262 -0.1673 H 0 0 0 0 0 0 -5.0621 -3.7594 -0.0982 H 0 0 0 0 0 0 3.2519 2.6711 -0.0424 H 0 0 0 0 0 0 4.7504 0.8990 -1.4681 H 0 0 0 0 0 0 6.3238 -1.1252 -1.2093 H 0 0 0 0 0 0 5.2533 -3.0285 0.3154 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 M END > ZINC03814477 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 14.0423 > 0.000154206 > 1 $$$$ ZINC03814468 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -6.2921 -2.3580 0.1967 C 0 0 0 0 0 0 -4.8781 -2.2267 0.1897 O 0 0 0 0 0 0 -4.3407 -0.9623 0.0902 C 0 0 0 0 0 0 -5.1177 0.2298 -0.0098 C 0 0 0 0 0 0 -4.4988 1.4965 -0.1092 C 0 0 0 0 0 0 -3.0963 1.5343 -0.1055 C 0 0 0 0 0 0 -2.3261 0.3903 -0.0094 C 0 0 0 0 0 0 -2.9286 -0.8766 0.0901 C 0 0 0 0 0 0 -0.9247 0.8023 -0.0359 C 0 0 0 0 0 0 0.1545 -0.0119 0.0353 C 0 0 0 0 0 0 1.5753 0.1944 0.0268 C 0 0 0 0 0 0 2.6208 -0.6881 0.1014 C 0 0 0 0 0 0 3.8278 0.0519 0.0537 C 0 0 0 0 0 0 3.5249 1.3798 -0.0433 C 0 0 0 0 0 0 2.1459 1.4492 -0.0639 N 0 0 0 0 0 0 5.1814 -0.5394 0.1236 C 0 0 0 0 0 0 6.2029 0.1343 0.2378 O 0 0 0 0 0 0 5.1721 -1.9090 0.0980 O 0 0 0 0 0 0 4.0270 -2.6602 -0.3459 C 0 0 0 0 0 0 2.6712 -2.1788 0.2231 C 0 0 0 0 0 0 -0.9531 2.2668 -0.1544 C 0 0 0 0 0 0 -0.0210 3.0668 -0.2147 O 0 0 0 0 0 0 -2.2422 2.6337 -0.1902 N 0 0 0 0 0 0 -6.7369 -1.8388 1.0467 H 0 0 0 0 0 0 -6.7322 -1.9829 -0.7282 H 0 0 0 0 0 0 -6.5547 -3.4125 0.2816 H 0 0 0 0 0 0 -6.1963 0.1976 -0.0124 H 0 0 0 0 0 0 -5.0885 2.3982 -0.1848 H 0 0 0 0 0 0 -2.3311 -1.7726 0.1657 H 0 0 0 0 0 0 -0.0903 -1.0590 0.1203 H 0 0 0 0 0 0 4.1527 2.2584 -0.0967 H 0 0 0 0 0 0 1.5927 2.3061 -0.1310 H 0 0 0 0 0 0 4.1783 -3.7147 -0.1156 H 0 0 0 0 0 0 3.9989 -2.5836 -1.4336 H 0 0 0 0 0 0 2.5818 -2.4464 1.2763 H 0 0 0 0 0 0 1.8386 -2.6379 -0.3100 H 0 0 0 0 0 0 -2.5579 3.5868 -0.2683 H 0 0 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 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 28 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 20 1 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 31 1 0 0 0 15 32 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 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 M END > ZINC03814468 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 22.4994 > 8.988e-05 > 1 $$$$ ZINC03814469 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.5993 -1.4316 -2.0751 C 0 0 0 0 0 0 4.1762 -1.9452 -0.7717 N 0 0 2 0 0 0 4.6126 -1.0523 0.6229 S 0 0 0 0 0 0 6.0010 -0.6111 0.4303 O 0 0 0 0 0 0 4.2269 -1.8715 1.7784 O 0 0 0 0 0 0 3.5355 0.3743 0.5403 C 0 0 0 0 0 0 4.0869 1.6797 0.5799 C 0 0 0 0 0 0 3.2439 2.8122 0.4939 C 0 0 0 0 0 0 1.8632 2.5797 0.3659 C 0 0 0 0 0 0 1.3213 1.3051 0.3232 C 0 0 0 0 0 0 2.1442 0.1671 0.4081 C 0 0 0 0 0 0 -0.1253 1.4483 0.1834 C 0 0 0 0 0 0 -1.0280 0.4424 0.1069 C 0 0 0 0 0 0 -2.4553 0.3768 -0.0316 C 0 0 0 0 0 0 -3.3105 -0.6927 -0.0921 C 0 0 0 0 0 0 -4.6274 -0.1889 -0.2369 C 0 0 0 0 0 0 -4.5810 1.1747 -0.2675 C 0 0 0 0 0 0 -3.2468 1.5049 -0.1358 N 0 0 0 0 0 0 -5.8281 -1.0328 -0.3487 C 0 0 0 0 0 0 -6.9368 -0.5930 -0.6361 O 0 0 0 0 0 0 -5.6190 -2.3387 -0.1196 N 0 0 0 0 0 0 -4.3607 -2.9305 0.3785 C 0 0 0 0 0 0 -3.0653 -2.1752 -0.0388 C 0 0 0 0 0 0 -0.3708 2.8968 0.1461 C 0 0 0 0 0 0 -1.4302 3.5100 0.0325 O 0 0 0 0 0 0 0.8214 3.5006 0.2583 N 0 0 0 0 0 0 4.2206 -0.4206 -2.2285 H 0 0 0 0 0 0 5.6887 -1.4057 -2.1350 H 0 0 0 0 0 0 4.2212 -2.0703 -2.8734 H 0 0 0 0 0 0 4.4662 -2.9118 -0.6295 H 0 0 0 0 0 0 5.1564 1.8015 0.6770 H 0 0 0 0 0 0 3.6510 3.8126 0.5248 H 0 0 0 0 0 0 1.7460 -0.8362 0.3750 H 0 0 0 0 0 0 -0.5946 -0.5441 0.1580 H 0 0 0 0 0 0 -5.3604 1.9166 -0.3688 H 0 0 0 0 0 0 -2.8683 2.4536 -0.1168 H 0 0 0 0 0 0 -6.4270 -2.9327 -0.2132 H 0 0 0 0 0 0 -4.2998 -3.9804 0.0914 H 0 0 0 0 0 0 -4.4306 -2.9143 1.4671 H 0 0 0 0 0 0 -2.7510 -2.4947 -1.0329 H 0 0 0 0 0 0 -2.2472 -2.4006 0.6460 H 0 0 0 0 0 0 0.9494 4.4999 0.2637 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 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 M END > ZINC03814469 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -2.88686 > 6.67933e-05 > 1 $$$$ ZINC03814476 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 4.3270 3.4256 -0.1229 C 0 0 0 0 0 0 4.3754 1.9068 -0.0321 C 0 0 0 0 0 0 5.4554 1.3519 0.1460 O 0 0 0 0 0 0 3.1926 1.2796 -0.1501 N 0 0 0 0 0 0 2.8800 -0.1131 -0.1087 C 0 0 0 0 0 0 3.8564 -1.1483 -0.1204 C 0 0 0 0 0 0 3.4858 -2.5151 -0.0835 C 0 0 0 0 0 0 2.1288 -2.8978 -0.0382 C 0 0 0 0 0 0 1.1710 -1.8747 -0.0347 C 0 0 0 0 0 0 1.5215 -0.5084 -0.0715 C 0 0 0 0 0 0 0.2803 0.3378 -0.0624 C 0 0 0 0 0 0 0.2037 1.5669 -0.0984 O 0 0 0 0 0 0 -0.8022 -0.6473 -0.0097 C 0 0 0 0 0 0 -0.2675 -1.9237 0.0007 C 0 0 0 0 0 0 -1.1700 -2.8872 0.0317 N 0 0 0 0 0 0 -2.3314 -2.1572 0.0357 N 0 0 0 0 0 0 -2.1541 -0.7738 0.0051 C 0 0 0 0 0 0 -3.2642 0.1712 0.0002 C 0 0 0 0 0 0 -3.1032 1.4871 0.4709 C 0 0 0 0 0 0 -4.2028 2.3600 0.4506 C 0 0 0 0 0 0 -5.4181 1.9972 0.0023 N 0 0 0 0 0 0 -5.5774 0.7407 -0.4490 C 0 0 0 0 0 0 -4.5392 -0.2061 -0.4674 C 0 0 0 0 0 0 5.3281 3.8444 -0.0150 H 0 0 0 0 0 0 3.9302 3.7394 -1.0884 H 0 0 0 0 0 0 3.6999 3.8372 0.6678 H 0 0 0 0 0 0 2.3967 1.8955 -0.2492 H 0 0 0 0 0 0 4.9116 -0.9250 -0.1623 H 0 0 0 0 0 0 4.2550 -3.2738 -0.0917 H 0 0 0 0 0 0 1.8311 -3.9365 -0.0100 H 0 0 0 0 0 0 -3.2381 -2.6040 0.0709 H 0 0 0 0 0 0 -2.1553 1.8380 0.8498 H 0 0 0 0 0 0 -4.1044 3.3747 0.8073 H 0 0 0 0 0 0 -6.5623 0.4809 -0.8080 H 0 0 0 0 0 0 -4.7333 -1.1934 -0.8571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC03814476 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > -3.96634 > 6.89873e-05 > 1 $$$$ ZINC00023904 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 6.4832 2.6752 -0.4716 C 0 0 0 0 0 0 6.3559 1.3736 0.0820 O 0 0 0 0 0 0 5.1219 0.7644 0.0324 C 0 0 0 0 0 0 5.0219 -0.5210 0.5977 C 0 0 0 0 0 0 3.7991 -1.2194 0.5920 C 0 0 0 0 0 0 2.6440 -0.6443 0.0187 C 0 0 0 0 0 0 2.7439 0.6441 -0.5476 C 0 0 0 0 0 0 3.9660 1.3447 -0.5435 C 0 0 0 0 0 0 1.3751 -1.3672 0.0064 C 0 0 0 0 0 0 0.0689 -0.9889 -0.0183 C 0 0 0 0 0 0 -0.6965 -2.1420 -0.0131 C 0 0 0 0 0 0 0.0102 -3.2567 0.0011 N 0 0 0 0 0 0 1.2882 -2.7610 0.0108 N 0 0 0 0 0 0 -2.1012 -1.8261 -0.0177 C 0 0 0 0 0 0 -3.2316 -2.6545 -0.0174 C 0 0 0 0 0 0 -4.4950 -2.0271 -0.0200 C 0 0 0 0 0 0 -4.6070 -0.6151 -0.0238 C 0 0 0 0 0 0 -3.4558 0.2221 -0.0274 C 0 0 0 0 0 0 -2.1929 -0.4181 -0.0216 C 0 0 0 0 0 0 -0.8149 0.1821 -0.0194 C 0 0 0 0 0 0 -0.5078 1.3762 -0.0190 O 0 0 0 0 0 0 -3.5043 1.6499 -0.0275 N 0 0 0 0 0 0 -4.5595 2.4717 -0.1023 C 0 0 0 0 0 0 -5.7328 2.1486 -0.1931 O 0 0 0 0 0 0 -4.2238 3.7487 -0.0732 N 0 0 0 0 0 0 5.8353 3.3901 0.0373 H 0 0 0 0 0 0 7.5107 3.0184 -0.3510 H 0 0 0 0 0 0 6.2582 2.6783 -1.5390 H 0 0 0 0 0 0 5.8960 -0.9725 1.0441 H 0 0 0 0 0 0 3.7567 -2.1975 1.0468 H 0 0 0 0 0 0 1.8790 1.1064 -0.9990 H 0 0 0 0 0 0 3.9885 2.3267 -0.9903 H 0 0 0 0 0 0 2.0889 -3.3794 0.0065 H 0 0 0 0 0 0 -3.1300 -3.7306 -0.0140 H 0 0 0 0 0 0 -5.3914 -2.6303 -0.0182 H 0 0 0 0 0 0 -5.6038 -0.2008 -0.0218 H 0 0 0 0 0 0 -2.5997 2.0917 0.0216 H 0 0 0 0 0 0 -3.2754 4.0695 0.0021 H 0 0 0 0 0 0 -4.9945 4.3953 -0.1287 H 0 0 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 20 1 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 13 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 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00023904 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > 14.978 > 9.81385e-05 > 1 $$$$ ZINC03814475 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.3716 3.9093 1.2294 C 0 0 0 0 0 0 3.3613 3.0538 0.0384 N 0 0 0 0 0 0 3.0806 3.7925 -1.1974 C 0 0 0 0 0 0 4.5514 2.3087 -0.0674 N 0 0 0 0 0 0 4.6116 0.9675 -0.0797 C 0 0 0 0 0 0 5.6884 0.3906 -0.1688 O 0 0 0 0 0 0 3.4108 0.3750 0.0098 N 0 0 0 0 0 0 3.0437 -1.0026 0.0093 C 0 0 0 0 0 0 3.9842 -2.0704 0.0076 C 0 0 0 0 0 0 3.5663 -3.4236 0.0099 C 0 0 0 0 0 0 2.1963 -3.7588 0.0158 C 0 0 0 0 0 0 1.2744 -2.7031 0.0209 C 0 0 0 0 0 0 1.6708 -1.3487 0.0189 C 0 0 0 0 0 0 0.4557 -0.4623 0.0266 C 0 0 0 0 0 0 0.4092 0.7689 0.0300 O 0 0 0 0 0 0 -0.6611 -1.4139 0.0355 C 0 0 0 0 0 0 -0.1651 -2.7057 0.0281 C 0 0 0 0 0 0 -1.0973 -3.6402 0.0240 N 0 0 0 0 0 0 -2.2369 -2.8782 0.0229 N 0 0 0 0 0 0 -2.0185 -1.4989 0.0234 C 0 0 0 0 0 0 -3.1000 -0.5173 0.0189 C 0 0 0 0 0 0 -2.9104 0.7656 0.5748 C 0 0 0 0 0 0 -3.9507 1.7153 0.5776 C 0 0 0 0 0 0 -5.2124 1.3969 0.0196 C 0 0 0 0 0 0 -5.4015 0.1169 -0.5350 C 0 0 0 0 0 0 -4.3598 -0.8307 -0.5365 C 0 0 0 0 0 0 -6.2847 2.2598 -0.0220 O 0 0 0 0 0 0 -6.1172 3.5627 0.5177 C 0 0 0 0 0 0 4.1619 4.6583 1.1616 H 0 0 0 0 0 0 2.4144 4.4225 1.3305 H 0 0 0 0 0 0 3.5297 3.3087 2.1265 H 0 0 0 0 0 0 3.0285 3.1079 -2.0454 H 0 0 0 0 0 0 2.1208 4.3050 -1.1181 H 0 0 0 0 0 0 3.8565 4.5349 -1.3898 H 0 0 0 0 0 0 5.4292 2.8027 -0.1349 H 0 0 0 0 0 0 2.6571 1.0484 0.0598 H 0 0 0 0 0 0 5.0471 -1.8820 0.0064 H 0 0 0 0 0 0 4.3087 -4.2085 0.0075 H 0 0 0 0 0 0 1.8612 -4.7864 0.0172 H 0 0 0 0 0 0 -3.1529 -3.3074 0.0358 H 0 0 0 0 0 0 -1.9600 1.0321 1.0123 H 0 0 0 0 0 0 -3.7529 2.6815 1.0154 H 0 0 0 0 0 0 -6.3584 -0.1364 -0.9678 H 0 0 0 0 0 0 -4.5369 -1.7974 -0.9832 H 0 0 0 0 0 0 -7.0462 4.1212 0.4042 H 0 0 0 0 0 0 -5.8829 3.5261 1.5824 H 0 0 0 0 0 0 -5.3353 4.1140 -0.0065 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 4 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 5 6 2 0 0 0 5 7 1 0 0 0 7 8 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 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 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 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 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 M END > ZINC03814475 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > 55.0574 > 4.31748e-05 > 1 $$$$ ZINC03814452 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -1.5854 -2.7869 -1.2024 C 0 0 0 0 0 0 -2.4251 -1.6960 -0.6134 C 0 0 0 0 0 0 -2.0715 -0.3978 -0.3436 C 0 0 0 0 0 0 -3.1989 0.2070 0.2037 N 0 0 0 0 0 0 -3.4289 1.4679 0.6849 C 0 0 0 0 0 0 -4.6720 1.8003 1.1732 C 0 0 0 0 0 0 -5.7127 0.8431 1.1851 C 0 0 0 0 0 0 -5.4869 -0.4292 0.7147 C 0 0 0 0 0 0 -4.2107 -0.7879 0.2105 C 0 0 0 0 0 0 -3.7530 -1.9348 -0.2821 N 0 0 0 0 0 0 -0.8110 0.3055 -0.5576 C 0 0 0 0 0 0 -0.7294 1.5648 -1.1693 C 0 0 0 0 0 0 0.5576 2.0966 -1.3283 C 0 0 0 0 0 0 1.6505 1.4416 -0.9115 N 0 0 0 0 0 0 1.4581 0.2563 -0.3559 C 0 0 0 0 0 0 0.2964 -0.3441 -0.1604 N 0 0 0 0 0 0 2.5402 -0.4573 0.0949 N 0 0 0 0 0 0 3.8615 -0.2191 0.2158 C 0 0 0 0 0 0 4.5857 0.5156 -0.7501 C 0 0 0 0 0 0 5.9705 0.7235 -0.5985 C 0 0 0 0 0 0 6.6459 0.1929 0.5167 C 0 0 0 0 0 0 5.9334 -0.5480 1.4786 C 0 0 0 0 0 0 4.5484 -0.7554 1.3264 C 0 0 0 0 0 0 -0.8259 -3.1177 -0.4940 H 0 0 0 0 0 0 -2.1855 -3.6551 -1.4752 H 0 0 0 0 0 0 -1.0694 -2.4453 -2.0996 H 0 0 0 0 0 0 -2.5959 2.1612 0.6711 H 0 0 0 0 0 0 -4.8511 2.8020 1.5563 H 0 0 0 0 0 0 -6.6935 1.1064 1.5727 H 0 0 0 0 0 0 -6.2659 -1.1827 0.7205 H 0 0 0 0 0 0 -1.5982 2.0914 -1.5333 H 0 0 0 0 0 0 0.7106 3.0573 -1.7973 H 0 0 0 0 0 0 2.2204 -1.2750 0.5837 H 0 0 0 0 0 0 4.0849 0.9246 -1.6155 H 0 0 0 0 0 0 6.5120 1.2904 -1.3413 H 0 0 0 0 0 0 7.7083 0.3530 0.6329 H 0 0 0 0 0 0 6.4487 -0.9577 2.3348 H 0 0 0 0 0 0 4.0190 -1.3251 2.0761 H 0 0 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 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03814452 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -99.4178 > 0.000116423 > 1 $$$$ ZINC03814454 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 4.5490 2.8130 -1.0214 C 0 0 0 0 0 0 5.4725 1.7510 -0.5108 C 0 0 0 0 0 0 5.2079 0.4233 -0.2860 C 0 0 0 0 0 0 6.3913 -0.1334 0.1911 N 0 0 0 0 0 0 6.7164 -1.3973 0.6052 C 0 0 0 0 0 0 7.9958 -1.6719 1.0317 C 0 0 0 0 0 0 8.9759 -0.6530 1.0495 C 0 0 0 0 0 0 8.6547 0.6220 0.6466 C 0 0 0 0 0 0 7.3406 0.9216 0.2064 C 0 0 0 0 0 0 6.7942 2.0577 -0.2162 N 0 0 0 0 0 0 3.9841 -0.3462 -0.4851 C 0 0 0 0 0 0 3.9520 -1.5818 -1.1476 C 0 0 0 0 0 0 2.6935 -2.1820 -1.2884 C 0 0 0 0 0 0 1.5786 -1.6115 -0.8064 N 0 0 0 0 0 0 1.7263 -0.4443 -0.2014 C 0 0 0 0 0 0 2.8543 0.2200 -0.0257 N 0 0 0 0 0 0 0.6187 0.1957 0.2971 N 0 0 0 0 0 0 -0.7096 -0.0202 0.2487 C 0 0 0 0 0 0 -1.2633 -1.3148 0.3396 C 0 0 0 0 0 0 -2.6581 -1.4977 0.3019 C 0 0 0 0 0 0 -3.5272 -0.3966 0.1783 C 0 0 0 0 0 0 -2.9718 0.9045 0.0997 C 0 0 0 0 0 0 -1.5757 1.0868 0.1386 C 0 0 0 0 0 0 -4.8769 -0.6699 0.1455 O 0 0 0 0 0 0 -5.7783 0.4078 -0.0450 C 0 0 0 0 0 0 -7.1822 -0.2114 -0.0906 C 0 0 2 0 0 0 -8.2748 0.7839 -0.5187 C 0 0 0 0 0 0 -10.5976 1.2894 0.1934 C 0 0 0 0 0 0 -10.1388 -0.7474 -1.1225 C 0 0 0 0 0 0 -7.5296 -0.6350 1.2157 O 0 0 0 0 0 0 -9.6081 0.2427 -0.1548 N 0 3 0 0 0 0 3.8110 3.0815 -0.2658 H 0 0 0 0 0 0 5.0901 3.7196 -1.2937 H 0 0 0 0 0 0 4.0079 2.4728 -1.9041 H 0 0 0 0 0 0 5.9287 -2.1412 0.5900 H 0 0 0 0 0 0 8.2520 -2.6760 1.3612 H 0 0 0 0 0 0 9.9858 -0.8710 1.3878 H 0 0 0 0 0 0 9.3871 1.4211 0.6584 H 0 0 0 0 0 0 4.8370 -2.0400 -1.5631 H 0 0 0 0 0 0 2.5804 -3.1287 -1.7955 H 0 0 0 0 0 0 0.8898 1.1020 0.6379 H 0 0 0 0 0 0 -0.6214 -2.1785 0.4383 H 0 0 0 0 0 0 -3.0589 -2.4982 0.3670 H 0 0 0 0 0 0 -3.5879 1.7849 0.0096 H 0 0 0 0 0 0 -1.1740 2.0878 0.0744 H 0 0 0 0 0 0 -5.5601 0.9036 -0.9928 H 0 0 0 0 0 0 -5.6972 1.1453 0.7560 H 0 0 0 0 0 0 -7.1720 -1.0746 -0.7592 H 0 0 0 0 0 0 -8.1086 1.7221 0.0149 H 0 0 0 0 0 0 -8.2117 1.0183 -1.5830 H 0 0 0 0 0 0 -10.2255 1.9293 0.9954 H 0 0 0 0 0 0 -10.8265 1.9200 -0.6675 H 0 0 0 0 0 0 -11.5297 0.8431 0.5438 H 0 0 0 0 0 0 -9.4335 -1.5634 -1.2851 H 0 0 0 0 0 0 -11.0641 -1.1924 -0.7527 H 0 0 0 0 0 0 -10.3504 -0.2843 -2.0878 H 0 0 0 0 0 0 -6.7704 -1.0914 1.5739 H 0 0 0 0 0 0 -9.3808 -0.2623 0.7018 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 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 1 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 2 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 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 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 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 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 30 1 0 0 0 26 48 1 0 0 0 27 31 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 31 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 31 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 31 58 1 0 0 0 M CHG 1 31 1 M END > ZINC03814454 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 26_S_30_25_27_48 > -83.8952 > 9.76348e-05 > 1 $$$$ ZINC03814449 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 6.0023 1.6480 -0.1278 C 0 0 0 0 0 0 6.7339 0.4553 -0.0302 C 0 0 0 0 0 0 6.0260 -0.7465 0.1245 C 0 0 0 0 0 0 4.6828 -0.7985 0.1879 N 0 0 0 0 0 0 3.9615 0.3360 0.0662 C 0 0 0 0 0 0 4.5983 1.5883 -0.0699 C 0 0 0 0 0 0 2.5479 0.3786 0.1484 N 0 0 0 0 0 0 1.6675 -0.5803 -0.1838 C 0 0 0 0 0 0 1.9356 -1.5682 -0.8602 O 0 0 0 0 0 0 0.4255 -0.2799 0.2396 N 0 0 0 0 0 0 -0.7639 -1.0497 0.1129 C 0 0 0 0 0 0 -0.7922 -2.4523 -0.1170 C 0 0 0 0 0 0 -2.0206 -3.1543 -0.2025 C 0 0 0 0 0 0 -3.2520 -2.4782 -0.0530 C 0 0 0 0 0 0 -3.2057 -1.0964 0.1898 C 0 0 0 0 0 0 -2.0074 -0.4049 0.2662 C 0 0 0 0 0 0 -2.3301 1.0436 0.5452 C 0 0 1 0 0 0 -1.9712 2.0676 -0.5327 C 0 0 0 0 0 0 -3.0917 3.1108 -0.4060 C 0 0 0 0 0 0 -4.3267 2.3334 0.0885 C 0 0 0 0 0 0 -3.7928 1.0579 0.5434 N 0 0 0 0 0 0 -4.3442 -0.1570 0.3449 C 0 0 0 0 0 0 -5.5330 -0.4359 0.2016 O 0 0 0 0 0 0 6.5087 2.5948 -0.2458 H 0 0 0 0 0 0 7.8130 0.4552 -0.0726 H 0 0 0 0 0 0 6.5497 -1.6871 0.2100 H 0 0 0 0 0 0 4.0281 2.5014 -0.1511 H 0 0 0 0 0 0 2.1807 1.2244 0.5390 H 0 0 0 0 0 0 0.3045 0.6029 0.6999 H 0 0 0 0 0 0 0.1218 -3.0180 -0.2267 H 0 0 0 0 0 0 -2.0123 -4.2190 -0.3858 H 0 0 0 0 0 0 -4.1972 -2.9982 -0.1253 H 0 0 0 0 0 0 -1.9657 1.3390 1.5301 H 0 0 0 0 0 0 -0.9706 2.4842 -0.4180 H 0 0 0 0 0 0 -2.0273 1.6025 -1.5190 H 0 0 0 0 0 0 -2.8130 3.8597 0.3367 H 0 0 0 0 0 0 -3.2784 3.6353 -1.3442 H 0 0 0 0 0 0 -5.0387 2.1757 -0.7244 H 0 0 0 0 0 0 -4.8452 2.8506 0.8964 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 16 2 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 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 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 22 23 2 0 0 0 M END > ZINC03814449 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > 17_R_21_16_18_33 > 5.94611 > 8.87316e-05 > 1 $$$$ ZINC03814441 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.3001 1.7981 0.1137 C 0 0 0 0 0 0 -4.5928 1.2361 0.1083 C 0 0 0 0 0 0 -4.7435 -0.1617 0.0359 C 0 0 0 0 0 0 -3.6162 -1.0002 -0.0390 C 0 0 0 0 0 0 -2.3251 -0.4355 -0.0335 C 0 0 0 0 0 0 -2.1607 0.9682 0.0431 C 0 0 0 0 0 0 -0.9437 1.5434 0.0494 N 0 0 0 0 0 0 0.2156 0.8901 -0.0036 N 0 0 0 0 0 0 1.3213 1.5629 0.0216 C 0 0 0 0 0 0 2.6593 0.9968 -0.0263 C 0 0 0 0 0 0 3.0929 -0.3379 -0.1074 C 0 0 0 0 0 0 4.4848 -0.5766 -0.1373 C 0 0 0 0 0 0 5.4056 0.4998 -0.0864 C 0 0 0 0 0 0 4.9539 1.8373 -0.0047 C 0 0 0 0 0 0 3.5651 2.0502 0.0234 C 0 0 0 0 0 0 2.8645 3.2603 0.1004 N 0 0 0 0 0 0 1.5415 3.0443 0.1029 C 0 0 0 0 0 0 0.6698 3.9132 0.1609 O 0 0 0 0 0 0 5.1704 -2.4710 -0.2543 Br 0 0 0 0 0 0 -6.3798 -0.8890 0.0035 S 0 0 0 0 0 0 -6.5315 -1.8062 1.1395 O 0 0 0 0 0 0 -7.3614 0.1707 -0.2617 O 0 0 0 0 0 0 -6.3382 -1.8502 -1.3970 N 0 0 0 0 0 0 -3.1922 2.8717 0.1724 H 0 0 0 0 0 0 -5.4668 1.8687 0.1613 H 0 0 0 0 0 0 -3.7522 -2.0702 -0.0971 H 0 0 0 0 0 0 -1.4657 -1.0873 -0.0880 H 0 0 0 0 0 0 -0.9144 2.5627 0.1108 H 0 0 0 0 0 0 2.3841 -1.1521 -0.1454 H 0 0 0 0 0 0 6.4654 0.2907 -0.1106 H 0 0 0 0 0 0 5.6542 2.6593 0.0342 H 0 0 0 0 0 0 3.2988 4.1692 0.1475 H 0 0 0 0 0 0 -7.1285 -2.4902 -1.3619 H 0 0 0 0 0 0 -6.4065 -1.2414 -2.2092 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC03814441 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 21.3733 > 0.000103087 > 1 $$$$ ZINC03814443 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 5.3673 -0.0871 2.3607 C 0 0 0 0 0 0 5.4605 0.8092 1.2078 N 0 0 2 0 0 0 5.1877 0.1458 -0.3472 S 0 0 0 0 0 0 5.8746 -1.1530 -0.3819 O 0 0 0 0 0 0 5.5125 1.2036 -1.3123 O 0 0 0 0 0 0 3.4178 -0.1317 -0.3603 C 0 0 0 0 0 0 2.9052 -1.4200 -0.5990 C 0 0 0 0 0 0 1.5114 -1.6278 -0.5841 C 0 0 0 0 0 0 0.6269 -0.5567 -0.3303 C 0 0 0 0 0 0 1.1570 0.7342 -0.0869 C 0 0 0 0 0 0 2.5506 0.9447 -0.1007 C 0 0 0 0 0 0 -0.6944 -0.8237 -0.3267 N 0 0 0 0 0 0 -1.7663 0.0418 -0.1381 C 0 0 0 0 0 0 -3.0688 -0.3080 -0.0939 C 0 0 0 0 0 0 -4.2277 0.5556 0.0940 C 0 0 0 0 0 0 -4.3403 1.9454 0.2771 C 0 0 0 0 0 0 -5.6368 2.4884 0.4336 C 0 0 0 0 0 0 -6.7809 1.6513 0.4055 C 0 0 0 0 0 0 -6.6497 0.2559 0.2203 C 0 0 0 0 0 0 -5.3503 -0.2558 0.0675 C 0 0 0 0 0 0 -4.9378 -1.5766 -0.1280 N 0 0 0 0 0 0 -3.6035 -1.6669 -0.2307 C 0 0 0 0 0 0 -2.9876 -2.7178 -0.4080 O 0 0 0 0 0 0 6.1257 -0.8687 2.2935 H 0 0 0 0 0 0 5.5205 0.4698 3.2852 H 0 0 0 0 0 0 4.3855 -0.5604 2.3975 H 0 0 0 0 0 0 6.3451 1.3140 1.1840 H 0 0 0 0 0 0 3.5815 -2.2400 -0.7920 H 0 0 0 0 0 0 1.1269 -2.6203 -0.7707 H 0 0 0 0 0 0 0.5192 1.5791 0.1167 H 0 0 0 0 0 0 2.9649 1.9246 0.0861 H 0 0 0 0 0 0 -0.9547 -1.7967 -0.4658 H 0 0 0 0 0 0 -1.4990 1.0801 -0.0309 H 0 0 0 0 0 0 -3.4652 2.5781 0.2971 H 0 0 0 0 0 0 -5.7560 3.5530 0.5758 H 0 0 0 0 0 0 -7.7634 2.0844 0.5266 H 0 0 0 0 0 0 -7.5176 -0.3868 0.1976 H 0 0 0 0 0 0 -5.5664 -2.3606 -0.1863 H 0 0 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 3 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 22 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 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 M END > ZINC03814443 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 19.1192 > 0.0001626 > 1 $$$$ ZINC04617747 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.1858 2.3189 0.7166 C 0 0 0 0 0 0 -7.2580 1.3949 0.7999 C 0 0 0 0 0 0 -7.0412 0.0158 0.5778 C 0 0 0 0 0 0 -5.7313 -0.3914 0.2753 C 0 0 0 0 0 0 -4.6781 0.5054 0.1930 C 0 0 0 0 0 0 -4.8765 1.8808 0.4101 C 0 0 0 0 0 0 -3.4849 -0.2637 -0.1370 C 0 0 0 0 0 0 -2.2247 0.1828 -0.3213 C 0 0 0 0 0 0 -1.1283 -0.6019 -0.6608 N 0 0 0 0 0 0 0.1765 -0.2734 -0.6893 C 0 0 0 0 0 0 1.0889 -1.2436 -1.1564 C 0 0 0 0 0 0 2.4702 -0.9696 -1.1943 C 0 0 0 0 0 0 2.9429 0.2805 -0.7518 C 0 0 0 0 0 0 2.0448 1.2624 -0.2925 C 0 0 0 0 0 0 0.6633 0.9850 -0.2602 C 0 0 0 0 0 0 4.7027 0.6286 -0.7521 S 0 0 0 0 0 0 5.4398 -0.4234 -1.4647 O 0 0 0 0 0 0 4.9186 2.0500 -1.0521 O 0 0 0 0 0 0 5.1887 0.4894 0.8878 N 0 0 0 0 0 0 5.0174 -0.5954 1.7157 C 0 3 0 0 0 0 5.7583 -0.5683 2.8765 N 0 0 0 0 0 0 -3.9262 -1.6588 -0.2378 C 0 0 0 0 0 0 -3.2490 -2.6540 -0.4972 O 0 0 0 0 0 0 -5.2436 -1.6744 0.0120 N 0 0 0 0 0 0 4.2172 -1.5634 1.4684 N 0 0 0 0 0 0 -6.3724 3.3697 0.8871 H 0 0 0 0 0 0 -8.2522 1.7487 1.0336 H 0 0 0 0 0 0 -7.8555 -0.6918 0.6382 H 0 0 0 0 0 0 -4.0579 2.5817 0.3426 H 0 0 0 0 0 0 -2.0218 1.2384 -0.2389 H 0 0 0 0 0 0 -1.3589 -1.5728 -0.8624 H 0 0 0 0 0 0 0.7318 -2.2066 -1.4949 H 0 0 0 0 0 0 3.1622 -1.7162 -1.5573 H 0 0 0 0 0 0 2.4104 2.2284 0.0244 H 0 0 0 0 0 0 -0.0065 1.7504 0.1008 H 0 0 0 0 0 0 5.7845 1.2634 1.1157 H 0 0 0 0 0 0 6.4349 0.1421 3.1155 H 0 0 0 0 0 0 5.7421 -1.2956 3.5773 H 0 0 0 0 0 0 -5.8165 -2.5028 0.0053 H 0 0 0 0 0 0 4.2173 -2.2713 2.1883 H 0 0 0 0 0 0 1 6 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 4 1 0 0 0 3 28 1 0 0 0 4 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 25 2 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M CHG 1 20 1 M END > ZINC04617747 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > -28.5859 > 8.51225e-05 > 1 $$$$ ZINC03814440 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -5.2182 -2.5433 -0.1221 C 0 0 0 0 0 0 -5.9444 -1.3267 -0.0699 C 0 0 0 0 0 0 -5.2719 -0.0829 -0.0380 C 0 0 0 0 0 0 -3.8673 -0.0987 -0.0584 C 0 0 0 0 0 0 -3.1556 -1.2902 -0.1083 C 0 0 0 0 0 0 -3.8042 -2.5367 -0.1432 C 0 0 0 0 0 0 -1.7251 -0.9608 -0.1257 C 0 0 0 0 0 0 -0.8058 -1.7670 -0.2403 O 0 0 0 0 0 0 -1.6794 0.5221 -0.0463 C 0 0 0 0 0 0 -0.5871 1.3368 -0.0108 C 0 0 0 0 0 0 0.8738 1.0920 0.0238 C 0 0 0 0 0 0 1.6751 -0.0645 0.1442 C 0 0 0 0 0 0 3.0798 0.0792 0.1277 C 0 0 0 0 0 0 3.6895 1.3507 0.0109 C 0 0 0 0 0 0 2.8875 2.5092 -0.0711 C 0 0 0 0 0 0 1.4922 2.3360 -0.0563 C 0 0 0 0 0 0 0.5135 3.3219 -0.0863 N 0 0 0 0 0 0 -0.7162 2.8016 -0.0313 C 0 0 0 0 0 0 -1.7395 3.4852 -0.0110 O 0 0 0 0 0 0 4.0923 -1.3906 0.2516 S 0 0 0 0 0 0 5.5127 -1.0198 0.1878 O 0 0 0 0 0 0 3.5551 -2.2650 1.3016 O 0 0 0 0 0 0 -3.0126 0.9264 -0.0380 N 0 0 0 0 0 0 3.6912 -2.1005 -1.2022 O 0 0 0 0 0 0 -5.7492 -3.4845 -0.1470 H 0 0 0 0 0 0 -7.0244 -1.3494 -0.0550 H 0 0 0 0 0 0 -5.8229 0.8454 0.0008 H 0 0 0 0 0 0 -3.2345 -3.4540 -0.1850 H 0 0 0 0 0 0 1.2814 -1.0550 0.2724 H 0 0 0 0 0 0 4.7681 1.4271 0.0001 H 0 0 0 0 0 0 3.3362 3.4901 -0.1383 H 0 0 0 0 0 0 0.7091 4.3098 -0.1142 H 0 0 0 0 0 0 -3.2883 1.9025 0.0006 H 0 0 0 0 0 0 2.9412 -2.6456 -1.0354 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 24 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC03814440 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > 27.7954 > 9.88071e-05 > 1 $$$$ ZINC03814462 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.5291 5.1832 0.1095 C 0 0 0 0 0 0 -2.7567 4.8233 -0.4785 C 0 0 0 0 0 0 -3.2036 3.4886 -0.4201 C 0 0 0 0 0 0 -2.4247 2.5011 0.2197 C 0 0 0 0 0 0 -1.1987 2.8718 0.8168 C 0 0 0 0 0 0 -0.7511 4.2058 0.7585 C 0 0 0 0 0 0 -2.8925 1.2375 0.2734 N 0 0 0 0 0 0 -2.3322 -0.0085 0.1355 C 0 0 0 0 0 0 -3.2279 -0.9926 0.1527 N 0 0 0 0 0 0 -2.6200 -2.1980 0.0083 C 0 0 0 0 0 0 -1.2327 -2.4487 -0.1496 C 0 0 0 0 0 0 -0.4170 -1.2948 -0.1530 C 0 0 0 0 0 0 -1.0094 -0.0837 -0.0069 N 0 0 0 0 0 0 0.9527 -1.3796 -0.2993 O 0 0 0 0 0 0 1.6978 -0.1671 -0.2850 C 0 0 0 0 0 0 3.1926 -0.4906 -0.4457 C 0 0 0 0 0 0 3.7244 -1.3311 0.7339 C 0 0 0 0 0 0 5.2226 -1.6419 0.5816 C 0 0 0 0 0 0 6.0451 -0.3544 0.4193 C 0 0 0 0 0 0 5.5265 0.4866 -0.7572 C 0 0 0 0 0 0 4.0282 0.7961 -0.6023 C 0 0 0 0 0 0 -0.9762 -3.8096 -0.2694 N 0 0 0 0 0 0 -2.2000 -4.3261 -0.1812 C 0 0 0 0 0 0 -3.2056 -3.4497 -0.0193 N 0 0 0 0 0 0 -1.1855 6.2067 0.0644 H 0 0 0 0 0 0 -3.3568 5.5708 -0.9761 H 0 0 0 0 0 0 -4.1465 3.2305 -0.8793 H 0 0 0 0 0 0 -0.5935 2.1352 1.3246 H 0 0 0 0 0 0 0.1897 4.4764 1.2145 H 0 0 0 0 0 0 -3.8965 1.1756 0.2558 H 0 0 0 0 0 0 1.3678 0.4734 -1.1049 H 0 0 0 0 0 0 1.5292 0.3752 0.6472 H 0 0 0 0 0 0 3.3054 -1.0765 -1.3593 H 0 0 0 0 0 0 3.5548 -0.7999 1.6714 H 0 0 0 0 0 0 3.1657 -2.2653 0.8073 H 0 0 0 0 0 0 5.3750 -2.2865 -0.2853 H 0 0 0 0 0 0 5.5755 -2.2030 1.4476 H 0 0 0 0 0 0 7.0967 -0.6006 0.2671 H 0 0 0 0 0 0 5.9953 0.2306 1.3388 H 0 0 0 0 0 0 5.6947 -0.0491 -1.6926 H 0 0 0 0 0 0 6.0931 1.4158 -0.8286 H 0 0 0 0 0 0 3.6816 1.3619 -1.4681 H 0 0 0 0 0 0 3.8775 1.4405 0.2651 H 0 0 0 0 0 0 -2.3669 -5.3937 -0.2378 H 0 0 0 0 0 0 -4.1829 -3.6692 0.0654 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 24 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 21 1 0 0 0 16 17 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 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03814462 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > -57.438 > 5.47065e-05 > 1 $$$$ ZINC00603011 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.1089 -3.1417 -0.3791 C 0 0 0 0 0 0 -3.4496 -2.7135 -0.4509 C 0 0 0 0 0 0 -3.8214 -1.4853 0.1261 C 0 0 0 0 0 0 -2.8685 -0.6857 0.7841 C 0 0 0 0 0 0 -1.5293 -1.1175 0.8554 C 0 0 0 0 0 0 -1.1393 -2.3425 0.2652 C 0 0 0 0 0 0 0.1304 -2.7880 0.3289 N 0 0 0 0 0 0 1.3650 -2.2049 0.1780 C 0 0 0 0 0 0 2.3671 -3.0793 0.2061 N 0 0 0 0 0 0 3.5592 -2.4482 0.0471 C 0 0 0 0 0 0 3.7791 -1.0584 -0.1336 C 0 0 0 0 0 0 2.6080 -0.2675 -0.1457 C 0 0 0 0 0 0 1.4101 -0.8835 0.0147 N 0 0 0 0 0 0 2.6627 1.1011 -0.3140 O 0 0 0 0 0 0 1.4345 1.8201 -0.3125 C 0 0 0 0 0 0 1.7250 3.3186 -0.4990 C 0 0 0 0 0 0 2.5537 3.8889 0.6710 C 0 0 0 0 0 0 2.8314 5.3908 0.4927 C 0 0 0 0 0 0 1.5261 6.1818 0.3169 C 0 0 0 0 0 0 0.6965 5.6247 -0.8500 C 0 0 0 0 0 0 0.4202 4.1228 -0.6694 C 0 0 0 0 0 0 5.1335 -0.7746 -0.2626 N 0 0 0 0 0 0 5.6769 -1.9853 -0.1577 C 0 0 0 0 0 0 4.8231 -3.0070 0.0236 N 0 0 0 0 0 0 -5.5327 -0.9646 0.0419 S 0 0 0 0 0 0 -5.7104 0.2206 0.8907 O 0 0 0 0 0 0 -5.9829 -0.9813 -1.3553 O 0 0 0 0 0 0 -6.3466 -2.2308 0.8298 N 0 0 0 0 0 0 -1.8332 -4.0829 -0.8323 H 0 0 0 0 0 0 -4.1981 -3.3135 -0.9475 H 0 0 0 0 0 0 -3.1654 0.2525 1.2291 H 0 0 0 0 0 0 -0.8039 -0.4999 1.3650 H 0 0 0 0 0 0 0.2159 -3.7910 0.3215 H 0 0 0 0 0 0 0.8015 1.4624 -1.1266 H 0 0 0 0 0 0 0.8956 1.6561 0.6226 H 0 0 0 0 0 0 2.3083 3.4288 -1.4147 H 0 0 0 0 0 0 2.0264 3.7242 1.6115 H 0 0 0 0 0 0 3.5001 3.3524 0.7537 H 0 0 0 0 0 0 3.4723 5.5425 -0.3770 H 0 0 0 0 0 0 3.3847 5.7710 1.3522 H 0 0 0 0 0 0 1.7489 7.2358 0.1464 H 0 0 0 0 0 0 0.9423 6.1351 1.2373 H 0 0 0 0 0 0 1.2281 5.7887 -1.7885 H 0 0 0 0 0 0 -0.2450 6.1692 -0.9305 H 0 0 0 0 0 0 -0.1381 3.7495 -1.5289 H 0 0 0 0 0 0 -0.2210 3.9733 0.2006 H 0 0 0 0 0 0 6.7478 -2.1298 -0.2163 H 0 0 0 0 0 0 5.0653 -3.9778 0.1219 H 0 0 0 0 0 0 -6.1895 -2.1413 1.8309 H 0 0 0 0 0 0 -7.3376 -2.1473 0.6150 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 25 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 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 24 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 21 1 0 0 0 16 17 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 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 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 27 2 0 0 0 25 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00603011 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > -83.7354 > 6.21135e-05 > 1 $$$$ ZINC00023841 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -4.6102 2.2501 -0.5513 C 0 0 0 0 0 0 -3.9980 1.0361 -0.9179 C 0 0 0 0 0 0 -2.6620 0.7825 -0.5517 C 0 0 0 0 0 0 -1.9300 1.7432 0.1786 C 0 0 0 0 0 0 -2.5503 2.9542 0.5516 C 0 0 0 0 0 0 -3.8866 3.2085 0.1845 C 0 0 0 0 0 0 -0.4986 1.4634 0.5964 C 0 0 0 0 0 0 0.1646 0.6042 -0.3199 O 0 0 0 0 0 0 1.4233 0.2369 0.0812 C 0 0 0 0 0 0 2.5348 0.9880 -0.3343 C 0 0 0 0 0 0 2.6023 2.1095 -1.1427 C 0 0 0 0 0 0 3.9506 2.4053 -1.1991 N 0 0 0 0 0 0 4.7085 1.5205 -0.4656 N 0 0 0 0 0 0 3.8217 0.6493 0.0617 C 0 0 0 0 0 0 4.0595 -0.4074 0.8562 N 0 0 0 0 0 0 3.0076 -1.1522 1.2631 C 0 0 0 0 0 0 1.6708 -0.8935 0.8933 C 0 0 0 0 0 0 0.6000 -1.7918 1.3959 C 0 0 0 0 0 0 0.5633 -2.1220 2.5812 O 0 0 0 0 0 0 -0.4250 -2.2750 0.4246 C 0 0 0 0 0 0 -0.1366 -2.4183 -0.9539 C 0 0 0 0 0 0 -1.1267 -2.8737 -1.8468 C 0 0 0 0 0 0 -2.4108 -3.1983 -1.3702 C 0 0 0 0 0 0 -2.7036 -3.0726 0.0008 C 0 0 0 0 0 0 -1.7138 -2.6170 0.8938 C 0 0 0 0 0 0 -5.6357 2.4442 -0.8315 H 0 0 0 0 0 0 -4.5517 0.2964 -1.4779 H 0 0 0 0 0 0 -2.2018 -0.1543 -0.8328 H 0 0 0 0 0 0 -2.0041 3.6917 1.1216 H 0 0 0 0 0 0 -4.3582 4.1379 0.4700 H 0 0 0 0 0 0 -0.5157 1.0189 1.5928 H 0 0 0 0 0 0 0.0482 2.4048 0.6713 H 0 0 0 0 0 0 1.8650 2.7023 -1.6647 H 0 0 0 0 0 0 4.3715 3.1704 -1.7098 H 0 0 0 0 0 0 3.2517 -1.9943 1.8949 H 0 0 0 0 0 0 0.8449 -2.1807 -1.3385 H 0 0 0 0 0 0 -0.8995 -2.9765 -2.8983 H 0 0 0 0 0 0 -3.1694 -3.5492 -2.0551 H 0 0 0 0 0 0 -3.6870 -3.3267 0.3695 H 0 0 0 0 0 0 -1.9484 -2.5250 1.9455 H 0 0 0 0 0 0 1 6 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 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 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 9 17 2 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 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 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 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00023841 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > 8.22099 > 8.95644e-05 > 1 $$$$ ZINC03814450 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.4875 1.2023 0.0951 C 0 0 0 0 0 0 -5.8960 1.1909 0.0420 C 0 0 0 0 0 0 -6.6026 -0.0210 -0.1321 C 0 0 0 0 0 0 -5.8651 -1.2209 -0.2499 C 0 0 0 0 0 0 -4.4569 -1.2074 -0.1954 C 0 0 0 0 0 0 -3.7501 0.0025 -0.0245 C 0 0 0 0 0 0 -2.2893 -0.0041 0.0273 C 0 0 0 0 0 0 -1.4024 -1.0135 0.2856 C 0 0 0 0 0 0 -0.1368 -0.3755 0.1811 C 0 0 0 0 0 0 -0.2111 0.9061 -0.1254 N 0 0 0 0 0 0 -1.5364 1.1254 -0.2178 N 0 0 0 0 0 0 1.0160 -1.0331 0.3680 N 0 0 0 0 0 0 2.3161 -0.7021 0.2669 C 0 0 0 0 0 0 2.7879 0.5692 0.6666 C 0 0 0 0 0 0 4.1569 0.8861 0.5631 C 0 0 0 0 0 0 5.0558 -0.0753 0.0646 C 0 0 0 0 0 0 4.5988 -1.3457 -0.3315 C 0 0 0 0 0 0 3.2292 -1.6599 -0.2254 C 0 0 0 0 0 0 6.7961 0.3131 -0.0968 S 0 0 0 0 0 0 7.0000 1.7319 0.2227 O 0 0 0 0 0 0 7.5940 -0.7389 0.5452 O 0 0 0 0 0 0 7.0553 0.1670 -1.7693 N 0 0 0 0 0 0 -8.0795 -0.0332 -0.1886 N 0 3 0 0 0 0 -8.6706 1.0369 -0.0856 O 0 0 0 0 0 0 -8.6437 -1.1123 -0.3366 O 0 5 0 0 0 0 -3.9817 2.1449 0.2422 H 0 0 0 0 0 0 -6.4381 2.1209 0.1393 H 0 0 0 0 0 0 -6.3816 -2.1609 -0.3838 H 0 0 0 0 0 0 -3.9175 -2.1384 -0.2925 H 0 0 0 0 0 0 -1.6277 -2.0417 0.5216 H 0 0 0 0 0 0 -1.9040 2.0338 -0.4613 H 0 0 0 0 0 0 0.8668 -2.0242 0.4559 H 0 0 0 0 0 0 2.1023 1.3087 1.0548 H 0 0 0 0 0 0 4.5173 1.8584 0.8648 H 0 0 0 0 0 0 5.3063 -2.0675 -0.7128 H 0 0 0 0 0 0 2.8894 -2.6375 -0.5342 H 0 0 0 0 0 0 6.6355 0.9699 -2.2319 H 0 0 0 0 0 0 8.0597 0.1469 -1.9304 H 0 0 0 0 0 0 1 6 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 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 29 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 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 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 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03814450 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > -35.3793 > 7.33715e-05 > 1 $$$$ ZINC03814465 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -5.5269 5.0323 0.1590 C 0 0 0 0 0 0 -5.4335 3.5538 -0.2368 C 0 0 0 0 0 0 -4.0604 2.9440 0.0821 C 0 0 0 0 0 0 -3.9635 1.4659 -0.3118 C 0 0 0 0 0 0 -2.6658 1.0054 0.0205 O 0 0 0 0 0 0 -2.3802 -0.3451 -0.0466 C 0 0 0 0 0 0 -3.2169 -1.3162 -0.6690 C 0 0 0 0 0 0 -4.4779 -1.4126 -1.3611 C 0 0 0 0 0 0 -4.7483 -2.6424 -1.7316 N 0 0 0 0 0 0 -3.6937 -3.3823 -1.3090 N 0 0 0 0 0 0 -2.7259 -2.6472 -0.6601 C 0 0 0 0 0 0 -1.5628 -3.1061 -0.1354 N 0 0 0 0 0 0 -0.8103 -2.1483 0.4411 C 0 0 0 0 0 0 -1.1553 -0.7835 0.5138 C 0 0 0 0 0 0 -0.2187 0.1583 1.1879 C 0 0 0 0 0 0 -0.6015 0.9243 2.0721 O 0 0 0 0 0 0 1.2071 0.1085 0.7596 C 0 0 0 0 0 0 2.2372 0.0332 1.7281 C 0 0 0 0 0 0 3.5877 0.0076 1.3296 C 0 0 0 0 0 0 3.9240 0.0568 -0.0345 C 0 0 0 0 0 0 2.9084 0.1302 -1.0038 C 0 0 0 0 0 0 1.5560 0.1581 -0.6125 C 0 0 0 0 0 0 0.6048 0.2398 -1.5740 F 0 0 0 0 0 0 5.8614 0.0160 -0.6011 Br 0 0 0 0 0 0 1.9499 -0.0442 3.0496 F 0 0 0 0 0 0 -5.3624 5.1662 1.2287 H 0 0 0 0 0 0 -4.7857 5.6314 -0.3710 H 0 0 0 0 0 0 -6.5111 5.4378 -0.0778 H 0 0 0 0 0 0 -5.6404 3.4537 -1.3032 H 0 0 0 0 0 0 -6.2124 2.9935 0.2822 H 0 0 0 0 0 0 -3.8528 3.0431 1.1486 H 0 0 0 0 0 0 -3.2803 3.5042 -0.4350 H 0 0 0 0 0 0 -4.7222 0.8928 0.2233 H 0 0 0 0 0 0 -4.1298 1.3614 -1.3843 H 0 0 0 0 0 0 -5.1896 -0.6358 -1.5975 H 0 0 0 0 0 0 -3.6529 -4.3773 -1.4729 H 0 0 0 0 0 0 0.1166 -2.4997 0.8723 H 0 0 0 0 0 0 4.3670 -0.0536 2.0751 H 0 0 0 0 0 0 3.1663 0.1696 -2.0521 H 0 0 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 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 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 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 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 25 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 M END > ZINC03814465 > 19 > CORINA 3.44 0027 09.01.2008 > 1 > -1.16443 > 9.76733e-05 > 1 $$$$ ZINC03814453 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.7113 0.5480 2.2494 C 0 0 0 0 0 0 6.9871 0.2990 0.9420 C 0 0 0 0 0 0 7.6897 -0.2089 -0.1705 C 0 0 0 0 0 0 7.0177 -0.4243 -1.3897 C 0 0 0 0 0 0 5.6440 -0.1395 -1.4985 C 0 0 0 0 0 0 4.9320 0.3536 -0.3864 C 0 0 0 0 0 0 5.6101 0.5854 0.8301 C 0 0 0 0 0 0 3.6226 0.6239 -0.5271 N 0 0 0 0 0 0 2.5079 0.2083 0.0840 C 0 0 0 0 0 0 2.5137 -0.4530 1.3159 C 0 0 0 0 0 0 1.2599 -0.8173 1.8217 C 0 0 0 0 0 0 0.1229 -0.5470 1.1616 N 0 0 0 0 0 0 0.2455 0.0816 0.0035 C 0 0 0 0 0 0 1.3715 0.4743 -0.5707 N 0 0 0 0 0 0 -0.8897 0.3931 -0.7067 N 0 0 0 0 0 0 -2.2133 0.3035 -0.4733 C 0 0 0 0 0 0 -2.7827 -0.8052 0.1962 C 0 0 0 0 0 0 -4.1743 -0.8749 0.4063 C 0 0 0 0 0 0 -5.0002 0.1650 -0.0594 C 0 0 0 0 0 0 -4.4486 1.2663 -0.7391 C 0 0 0 0 0 0 -3.0563 1.3337 -0.9467 C 0 0 0 0 0 0 -6.7734 0.0853 0.1777 S 0 0 0 0 0 0 -7.1234 -1.2424 0.6984 O 0 0 0 0 0 0 -7.2364 1.3134 0.8353 O 0 0 0 0 0 0 -7.3645 0.1342 -1.4143 N 0 0 0 0 0 0 5.0036 -0.3353 -2.6769 F 0 0 0 0 0 0 7.0379 0.4256 3.0984 H 0 0 0 0 0 0 8.5400 -0.1494 2.3760 H 0 0 0 0 0 0 8.1101 1.5625 2.2716 H 0 0 0 0 0 0 8.7456 -0.4277 -0.0975 H 0 0 0 0 0 0 7.5525 -0.8049 -2.2467 H 0 0 0 0 0 0 5.0755 0.9922 1.6761 H 0 0 0 0 0 0 3.3972 0.8488 -1.4854 H 0 0 0 0 0 0 3.4184 -0.6866 1.8530 H 0 0 0 0 0 0 1.1679 -1.3342 2.7653 H 0 0 0 0 0 0 -0.6428 0.9615 -1.4989 H 0 0 0 0 0 0 -2.1571 -1.6101 0.5545 H 0 0 0 0 0 0 -4.6081 -1.7190 0.9222 H 0 0 0 0 0 0 -5.1012 2.0516 -1.0920 H 0 0 0 0 0 0 -2.6446 2.1877 -1.4648 H 0 0 0 0 0 0 -7.2103 -0.7751 -1.8435 H 0 0 0 0 0 0 -8.3591 0.3450 -1.3725 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 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 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 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 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 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03814453 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > -156.859 > 0.000154303 > 1 $$$$ ZINC00582575 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.0933 -4.4147 1.9590 C 0 0 0 0 0 0 -0.4126 -4.4570 0.4521 C 0 0 0 0 0 0 -1.7731 -5.1433 0.2401 C 0 0 0 0 0 0 -0.3574 -3.0410 -0.1803 C 0 0 2 0 0 0 -0.6391 -3.0013 -1.6950 C 0 0 0 0 0 0 0.3269 -3.7796 -2.3816 O 0 0 0 0 0 0 0.9369 -2.4201 0.0507 N 0 0 0 0 0 0 1.2062 -1.0782 0.1154 C 0 0 0 0 0 0 0.1689 -0.2584 0.3095 N 0 0 0 0 0 0 0.3700 1.0774 0.3925 C 0 0 0 0 0 0 1.6904 1.5645 0.2534 C 0 0 0 0 0 0 2.6898 0.5767 0.0451 C 0 0 0 0 0 0 2.4921 -0.7700 -0.0325 N 0 0 0 0 0 0 3.8785 1.2821 -0.0602 N 0 0 0 0 0 0 3.5237 2.6080 0.0860 C 0 0 0 0 0 0 2.2494 2.8352 0.2702 N 0 0 0 0 0 0 5.2132 0.7431 -0.2778 C 0 0 0 0 0 0 5.8000 1.2412 -1.6076 C 0 0 0 0 0 0 6.1356 1.0555 0.9106 C 0 0 0 0 0 0 -0.6617 1.9240 0.5845 N 0 0 0 0 0 0 -1.9901 1.7195 0.6759 C 0 0 0 0 0 0 -2.5203 0.7050 1.5037 C 0 0 0 0 0 0 -3.9129 0.5156 1.5952 C 0 0 0 0 0 0 -4.7857 1.3443 0.8640 C 0 0 0 0 0 0 -4.2637 2.3619 0.0431 C 0 0 0 0 0 0 -2.8705 2.5508 -0.0481 C 0 0 0 0 0 0 -5.3316 3.3792 -0.8515 Cl 0 0 0 0 0 0 -0.7930 -3.7711 2.4924 H 0 0 0 0 0 0 -0.1448 -5.4085 2.4036 H 0 0 0 0 0 0 0.9109 -4.0334 2.1460 H 0 0 0 0 0 0 0.3454 -5.0790 -0.0270 H 0 0 0 0 0 0 -1.8070 -6.1100 0.7430 H 0 0 0 0 0 0 -2.5900 -4.5362 0.6310 H 0 0 0 0 0 0 -1.9663 -5.3329 -0.8153 H 0 0 0 0 0 0 -1.1181 -2.4350 0.3148 H 0 0 0 0 0 0 -1.6404 -3.3667 -1.9227 H 0 0 0 0 0 0 -0.6002 -1.9730 -2.0585 H 0 0 0 0 0 0 0.2358 -3.6203 -3.3079 H 0 0 0 0 0 0 1.7100 -2.9744 -0.2855 H 0 0 0 0 0 0 4.2502 3.4081 0.0498 H 0 0 0 0 0 0 5.1189 -0.3424 -0.3451 H 0 0 0 0 0 0 5.9486 2.3210 -1.6093 H 0 0 0 0 0 0 6.7657 0.7750 -1.8058 H 0 0 0 0 0 0 5.1423 0.9924 -2.4416 H 0 0 0 0 0 0 5.7128 0.6769 1.8423 H 0 0 0 0 0 0 7.1103 0.5839 0.7816 H 0 0 0 0 0 0 6.3005 2.1265 1.0292 H 0 0 0 0 0 0 -0.3584 2.8874 0.5371 H 0 0 0 0 0 0 -1.8584 0.0626 2.0680 H 0 0 0 0 0 0 -4.3089 -0.2664 2.2264 H 0 0 0 0 0 0 -5.8545 1.2014 0.9317 H 0 0 0 0 0 0 -2.4869 3.3336 -0.6853 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 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 7 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 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 16 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 17 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 41 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 21 1 0 0 0 20 48 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 51 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 52 1 0 0 0 M END > ZINC00582575 > 21 > CORINA 3.44 0027 09.01.2008 > 1 > 4_R_7_5_2_35 > -24.2801 > 7.11773e-05 > 1 $$$$ ZINC03814437 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.0331 4.7556 1.7494 C 0 0 0 0 0 0 -0.4187 4.5913 0.3457 C 0 0 0 0 0 0 0.9465 5.2998 0.3037 C 0 0 0 0 0 0 -0.3217 3.0972 -0.0632 C 0 0 2 0 0 0 0.2680 2.8528 -1.4675 C 0 0 0 0 0 0 -0.5306 3.4924 -2.4503 O 0 0 0 0 0 0 -1.6235 2.4500 0.0182 N 0 0 0 0 0 0 -1.8690 1.1078 0.1514 C 0 0 0 0 0 0 -0.8171 0.3220 0.3928 N 0 0 0 0 0 0 -0.9807 -1.0136 0.5286 C 0 0 0 0 0 0 -2.2906 -1.5364 0.4192 C 0 0 0 0 0 0 -3.3121 -0.5822 0.1608 C 0 0 0 0 0 0 -3.1477 0.7636 0.0131 N 0 0 0 0 0 0 -4.4851 -1.3183 0.0886 N 0 0 0 0 0 0 -4.1007 -2.6271 0.2986 C 0 0 0 0 0 0 -2.8232 -2.8170 0.4964 N 0 0 0 0 0 0 -5.8302 -0.8207 -0.1596 C 0 0 0 0 0 0 -6.3937 -1.3859 -1.4724 C 0 0 0 0 0 0 -6.7543 -1.1066 1.0341 C 0 0 0 0 0 0 0.0771 -1.8247 0.7271 N 0 0 0 0 0 0 1.4002 -1.6159 0.5713 C 0 0 0 0 0 0 2.0513 -0.5257 1.1777 C 0 0 0 0 0 0 3.4333 -0.3397 0.9905 C 0 0 0 0 0 0 4.2064 -1.2322 0.2082 C 0 0 0 0 0 0 3.5412 -2.3377 -0.4013 C 0 0 0 0 0 0 2.1544 -2.5146 -0.2061 C 0 0 0 0 0 0 4.3075 -3.5120 -1.4215 Cl 0 0 0 0 0 0 5.6866 -0.9483 0.0713 C 0 0 0 0 0 0 6.1062 0.1690 0.4526 O 0 0 0 0 0 0 6.4657 -1.8116 -0.3836 O 0 5 0 0 0 0 -2.0482 4.3610 1.7938 H 0 0 0 0 0 0 -0.4430 4.2279 2.4992 H 0 0 0 0 0 0 -1.0839 5.8047 2.0398 H 0 0 0 0 0 0 -1.0731 5.1009 -0.3631 H 0 0 0 0 0 0 1.3452 5.3420 -0.7096 H 0 0 0 0 0 0 0.8681 6.3290 0.6537 H 0 0 0 0 0 0 1.6779 4.7892 0.9313 H 0 0 0 0 0 0 0.3348 2.6049 0.6569 H 0 0 0 0 0 0 1.2940 3.2158 -1.5311 H 0 0 0 0 0 0 0.3183 1.7838 -1.6804 H 0 0 0 0 0 0 -0.2192 3.2123 -3.2964 H 0 0 0 0 0 0 -2.3801 2.9755 -0.3876 H 0 0 0 0 0 0 -4.8069 -3.4453 0.2977 H 0 0 0 0 0 0 -5.7602 0.2631 -0.2702 H 0 0 0 0 0 0 -7.3685 -0.9520 -1.6970 H 0 0 0 0 0 0 -5.7342 -1.1546 -2.3100 H 0 0 0 0 0 0 -6.5146 -2.4684 -1.4316 H 0 0 0 0 0 0 -6.3464 -0.6815 1.9522 H 0 0 0 0 0 0 -7.7384 -0.6630 0.8799 H 0 0 0 0 0 0 -6.8948 -2.1756 1.1944 H 0 0 0 0 0 0 -0.2029 -2.7919 0.8025 H 0 0 0 0 0 0 1.4988 0.1789 1.7818 H 0 0 0 0 0 0 3.9202 0.5044 1.4578 H 0 0 0 0 0 0 1.6732 -3.3537 -0.6841 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 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 7 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 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 16 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 17 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03814437 > 21 > CORINA 3.44 0027 09.01.2008 > 1 > 4_R_7_5_2_38 > -10.793 > 9.68773e-05 > 1 $$$$ ZINC03814439 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 3.4509 1.2562 0.3261 C 0 0 0 0 0 0 2.4953 2.1478 0.3201 N 0 0 0 0 0 0 1.3552 1.4021 0.0556 C 0 0 0 0 0 0 -0.0142 1.7243 -0.0959 C 0 0 0 0 0 0 -0.8863 0.7212 -0.3584 N 0 0 0 0 0 0 -0.4396 -0.5308 -0.4686 C 0 0 0 0 0 0 0.8023 -0.9887 -0.3478 N 0 0 0 0 0 0 1.6780 0.0258 -0.0857 C 0 0 0 0 0 0 3.0491 -0.0451 0.0999 N 0 0 0 0 0 0 3.8938 -1.2288 0.0426 C 0 0 0 0 0 0 4.8507 -1.2064 -1.1629 C 0 0 0 0 0 0 6.1492 -1.8290 -0.6530 C 0 0 0 0 0 0 6.2274 -1.3732 0.8022 C 0 0 0 0 0 0 4.7776 -1.4012 1.2954 C 0 0 0 0 0 0 -1.3599 -1.5126 -0.7526 N 0 0 0 0 0 0 -2.7331 -1.3298 -1.2063 C 0 0 0 0 0 0 -3.6601 -0.8532 -0.0687 C 0 0 0 0 0 0 -3.7717 -1.9056 1.0444 C 0 0 0 0 0 0 -4.2641 -3.2550 0.4882 C 0 0 0 0 0 0 -3.3993 -3.7337 -0.6972 C 0 0 0 0 0 0 -3.2758 -2.6486 -1.7843 C 0 0 0 0 0 0 -0.4548 2.9899 0.0161 N 0 0 0 0 0 0 -1.8374 3.4127 -0.1186 C 0 0 0 0 0 0 -1.9642 4.9152 -0.0035 C 0 0 0 0 0 0 -2.1400 5.5728 1.3446 C 0 0 0 0 0 0 -3.2886 5.5398 0.3650 C 0 0 0 0 0 0 -4.2884 -4.2688 1.5567 N 0 3 0 0 0 0 4.4862 1.5217 0.4973 H 0 0 0 0 0 0 3.2467 -2.1039 -0.0403 H 0 0 0 0 0 0 4.4453 -1.7420 -2.0224 H 0 0 0 0 0 0 5.0512 -0.1845 -1.4879 H 0 0 0 0 0 0 6.0823 -2.9173 -0.6976 H 0 0 0 0 0 0 7.0193 -1.5258 -1.2370 H 0 0 0 0 0 0 6.6133 -0.3537 0.8457 H 0 0 0 0 0 0 6.8876 -2.0002 1.4032 H 0 0 0 0 0 0 4.5988 -0.6506 2.0665 H 0 0 0 0 0 0 4.5684 -2.3706 1.7504 H 0 0 0 0 0 0 -0.9055 -2.3746 -1.0118 H 0 0 0 0 0 0 -2.7208 -0.5733 -1.9944 H 0 0 0 0 0 0 -3.3107 0.0919 0.3483 H 0 0 0 0 0 0 -4.6492 -0.6390 -0.4765 H 0 0 0 0 0 0 -4.4476 -1.5340 1.8160 H 0 0 0 0 0 0 -2.7945 -2.0162 1.5184 H 0 0 0 0 0 0 -5.2885 -3.1243 0.1329 H 0 0 0 0 0 0 -3.8235 -4.6346 -1.1433 H 0 0 0 0 0 0 -2.4000 -4.0045 -0.3524 H 0 0 0 0 0 0 -4.2523 -2.4676 -2.2371 H 0 0 0 0 0 0 -2.6344 -2.9961 -2.5962 H 0 0 0 0 0 0 0.2077 3.7287 0.2130 H 0 0 0 0 0 0 -2.2216 3.0954 -1.0893 H 0 0 0 0 0 0 -2.4451 2.9278 0.6467 H 0 0 0 0 0 0 -1.3806 5.4664 -0.7397 H 0 0 0 0 0 0 -2.2061 4.9286 2.2194 H 0 0 0 0 0 0 -1.6443 6.5282 1.5069 H 0 0 0 0 0 0 -3.5582 6.4735 -0.1254 H 0 0 0 0 0 0 -4.1209 4.8755 0.5895 H 0 0 0 0 0 0 -3.3514 -4.4023 1.9103 H 0 0 0 0 0 0 -4.8848 -3.9550 2.3090 H 0 0 0 0 0 0 -4.6391 -5.1438 1.1945 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 28 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 22 1 0 0 0 5 6 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 10 14 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 1 0 0 0 16 17 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 27 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 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 26 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 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 M CHG 1 27 1 M END > ZINC03814439 > 22 > CORINA 3.44 0027 09.01.2008 > 1 > 9.5808 > 7.88461e-05 > 1 $$$$ ZINC03814451 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.0355 0.0045 -0.6626 C 0 0 0 0 0 0 -3.6354 0.1576 -0.6825 C 0 0 0 0 0 0 -2.8055 -0.7570 0.0028 C 0 0 0 0 0 0 -3.3993 -1.8317 0.6981 C 0 0 0 0 0 0 -4.8000 -1.9860 0.7173 C 0 0 0 0 0 0 -5.6296 -1.0738 0.0259 C 0 0 0 0 0 0 -7.1238 -1.2112 0.0475 C 0 0 0 0 0 0 -7.8703 -0.2417 -0.0044 O 0 0 0 0 0 0 -7.5969 -2.4505 0.0513 N 0 0 0 0 0 0 -1.4610 -0.6564 -0.0093 N 0 0 0 0 0 0 -0.5637 0.3845 0.0251 C 0 0 0 0 0 0 -1.0181 1.6294 -0.0126 N 0 0 0 0 0 0 -0.1136 2.6138 0.0307 C 0 0 0 0 0 0 1.2705 2.3475 0.1212 C 0 0 0 0 0 0 1.6243 0.9872 0.1548 C 0 0 0 0 0 0 0.6979 0.0043 0.1099 N 0 0 0 0 0 0 2.9565 0.6325 0.2426 O 0 0 0 0 0 0 3.2899 -0.7514 0.2394 C 0 0 0 0 0 0 4.8190 -0.9002 0.3130 C 0 0 0 0 0 0 5.5119 -0.2902 -0.9236 C 0 0 0 0 0 0 7.0398 -0.4506 -0.8565 C 0 0 0 0 0 0 7.4382 -1.9243 -0.6840 C 0 0 0 0 0 0 6.7570 -2.5394 0.5481 C 0 0 0 0 0 0 5.2294 -2.3775 0.4783 C 0 0 0 0 0 0 2.3419 3.3206 0.1826 N 0 0 0 0 0 0 2.0167 4.4894 0.1709 O 0 0 0 0 0 0 -0.6482 3.8372 -0.0204 N 0 0 0 0 0 0 -5.6584 0.7198 -1.1812 H 0 0 0 0 0 0 -3.2075 0.9866 -1.2275 H 0 0 0 0 0 0 -2.7868 -2.5402 1.2364 H 0 0 0 0 0 0 -5.2298 -2.8006 1.2806 H 0 0 0 0 0 0 -6.9616 -3.2288 0.0206 H 0 0 0 0 0 0 -8.5962 -2.5701 0.0321 H 0 0 0 0 0 0 -0.9816 -1.5277 0.1345 H 0 0 0 0 0 0 2.8291 -1.2395 1.1000 H 0 0 0 0 0 0 2.9082 -1.2353 -0.6616 H 0 0 0 0 0 0 5.1607 -0.3581 1.1964 H 0 0 0 0 0 0 5.1351 -0.7657 -1.8302 H 0 0 0 0 0 0 5.2629 0.7685 -1.0082 H 0 0 0 0 0 0 7.4328 0.1354 -0.0244 H 0 0 0 0 0 0 7.4962 -0.0450 -1.7602 H 0 0 0 0 0 0 8.5218 -2.0091 -0.5924 H 0 0 0 0 0 0 7.1597 -2.4864 -1.5765 H 0 0 0 0 0 0 7.1354 -2.0611 1.4527 H 0 0 0 0 0 0 7.0164 -3.5958 0.6274 H 0 0 0 0 0 0 4.7785 -2.7912 1.3813 H 0 0 0 0 0 0 4.8399 -2.9638 -0.3553 H 0 0 0 0 0 0 -0.0639 4.6485 0.1188 H 0 0 0 0 0 0 -1.6470 3.9460 0.0508 H 0 0 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 10 1 0 0 0 4 5 2 0 0 0 4 30 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 9 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 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 1 0 0 0 19 20 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 24 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 25 26 2 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03814451 > 23 > CORINA 3.44 0027 09.01.2008 > 1 > -122.338 > 7.26529e-05 > 1 $$$$ ZINC03814447 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -6.5033 2.0020 1.7769 C 0 0 0 0 0 0 -7.6221 1.7257 0.9508 C 0 0 0 0 0 0 -7.5004 0.8662 -0.1651 C 0 0 0 0 0 0 -6.2363 0.3062 -0.4140 C 0 0 0 0 0 0 -5.1386 0.5715 0.3884 C 0 0 0 0 0 0 -5.2421 1.4239 1.5022 C 0 0 0 0 0 0 -4.0129 -0.1715 -0.1639 C 0 0 0 0 0 0 -2.7421 -0.2169 0.2875 C 0 0 0 0 0 0 -1.7015 -0.9490 -0.2734 N 0 0 0 0 0 0 -0.4028 -0.9973 0.0861 C 0 0 0 0 0 0 0.1378 -0.2242 1.1428 C 0 0 0 0 0 0 1.5064 -0.3189 1.4659 C 0 0 0 0 0 0 2.3393 -1.1837 0.7319 C 0 0 0 0 0 0 1.8148 -1.9584 -0.3182 C 0 0 0 0 0 0 0.4460 -1.8621 -0.6388 C 0 0 0 0 0 0 4.0842 -1.3056 1.1264 S 0 0 0 0 0 0 4.3926 -0.5134 2.3261 O 0 0 0 0 0 0 4.5023 -2.7108 1.0188 O 0 0 0 0 0 0 4.8905 -0.5212 -0.1738 N 0 0 0 0 0 0 4.6472 0.7830 -0.5668 C 0 0 0 0 0 0 3.5224 1.4742 -0.3712 N 0 0 0 0 0 0 3.5833 2.7617 -0.9080 C 0 0 0 0 0 0 4.7742 3.0336 -1.5319 C 0 0 0 0 0 0 5.8665 1.6773 -1.4637 S 0 0 0 0 0 0 -4.5402 -0.8800 -1.3349 C 0 0 0 0 0 0 -3.9457 -1.6312 -2.1079 O 0 0 0 0 0 0 -5.8401 -0.5642 -1.4329 N 0 0 0 0 0 0 -6.6146 2.6610 2.6261 H 0 0 0 0 0 0 -8.5778 2.1765 1.1767 H 0 0 0 0 0 0 -8.3492 0.6516 -0.7978 H 0 0 0 0 0 0 -4.3863 1.6300 2.1281 H 0 0 0 0 0 0 -2.4784 0.3461 1.1675 H 0 0 0 0 0 0 -1.9622 -1.5080 -1.0814 H 0 0 0 0 0 0 -0.4712 0.4544 1.7177 H 0 0 0 0 0 0 1.9260 0.2752 2.2643 H 0 0 0 0 0 0 2.4676 -2.6195 -0.8689 H 0 0 0 0 0 0 0.0530 -2.4607 -1.4478 H 0 0 0 0 0 0 5.8109 -0.8791 -0.3585 H 0 0 0 0 0 0 2.7299 3.4166 -0.8014 H 0 0 0 0 0 0 5.0733 3.9458 -2.0253 H 0 0 0 0 0 0 -6.4564 -0.9116 -2.1489 H 0 0 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 27 1 0 0 0 4 5 2 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 25 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 41 1 0 0 0 M END > ZINC03814447 > 24 > CORINA 3.44 0027 09.01.2008 > 1 > -0.660749 > 0.000109404 > 1 $$$$ ZINC03814444 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -8.4361 -0.0042 -0.1446 C 0 0 0 0 0 0 -7.3649 0.9917 -0.1273 N 0 0 2 0 0 0 -5.8058 0.5289 0.3985 S 0 0 0 0 0 0 -5.9433 -0.7625 1.0852 O 0 0 0 0 0 0 -5.2414 1.6988 1.0820 O 0 0 0 0 0 0 -4.9133 0.2771 -1.1844 C 0 0 0 0 0 0 -3.4767 -0.1500 -0.9405 C 0 0 0 0 0 0 -3.1614 -1.5133 -0.7623 C 0 0 0 0 0 0 -1.8274 -1.9103 -0.5490 C 0 0 0 0 0 0 -0.7936 -0.9532 -0.5114 C 0 0 0 0 0 0 -1.1124 0.4124 -0.6865 C 0 0 0 0 0 0 -2.4457 0.8119 -0.8996 C 0 0 0 0 0 0 0.4706 -1.3722 -0.3078 N 0 0 0 0 0 0 1.5374 -0.5775 -0.2297 N 0 0 0 0 0 0 2.7060 -1.0907 -0.0114 C 0 0 0 0 0 0 3.9605 -0.3569 0.1053 C 0 0 0 0 0 0 4.9702 -1.2867 0.3392 C 0 0 0 0 0 0 6.3151 -0.9106 0.5028 C 0 0 0 0 0 0 6.6215 0.4667 0.4217 C 0 0 0 0 0 0 5.6091 1.4300 0.1848 C 0 0 0 0 0 0 4.2675 0.9874 0.0275 C 0 0 0 0 0 0 3.1893 2.3362 -0.2540 S 0 0 0 0 0 0 4.6338 3.3847 -0.1360 C 0 0 0 0 0 0 5.8300 2.7972 0.0924 N 0 0 0 0 0 0 4.4174 -2.5719 0.3759 N 0 0 0 0 0 0 3.0929 -2.5282 0.1768 C 0 0 0 0 0 0 2.3392 -3.5033 0.1531 O 0 0 0 0 0 0 -9.3382 0.4146 -0.5903 H 0 0 0 0 0 0 -8.1309 -0.8785 -0.7206 H 0 0 0 0 0 0 -8.6629 -0.3271 0.8728 H 0 0 0 0 0 0 -7.6147 1.9008 0.2614 H 0 0 0 0 0 0 -4.9524 1.2108 -1.7407 H 0 0 0 0 0 0 -5.4484 -0.4816 -1.7504 H 0 0 0 0 0 0 -3.9390 -2.2635 -0.7758 H 0 0 0 0 0 0 -1.6060 -2.9583 -0.4100 H 0 0 0 0 0 0 -0.3372 1.1636 -0.6547 H 0 0 0 0 0 0 -2.6661 1.8624 -1.0208 H 0 0 0 0 0 0 0.6082 -2.3759 -0.1850 H 0 0 0 0 0 0 7.0891 -1.6430 0.6842 H 0 0 0 0 0 0 7.6389 0.8069 0.5408 H 0 0 0 0 0 0 4.5888 4.4602 -0.2392 H 0 0 0 0 0 0 4.9452 -3.4171 0.5318 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 3 4 2 0 0 0 3 5 2 0 0 0 3 6 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 13 38 1 0 0 0 14 15 2 0 0 0 15 26 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 25 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 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 M END > ZINC03814444 > 25 > CORINA 3.44 0027 09.01.2008 > 1 > 13.5593 > 0.000100568 > 1 $$$$ ZINC04617746 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 5.8392 1.0467 0.0468 C 0 0 0 0 0 0 5.1761 2.2951 0.0609 C 0 0 0 0 0 0 3.7734 2.2808 0.0377 C 0 0 0 0 0 0 3.0503 1.1019 0.0024 C 0 0 0 0 0 0 3.6971 -0.1461 -0.0119 C 0 0 0 0 0 0 5.1149 -0.1767 0.0106 C 0 0 0 0 0 0 5.8227 -1.4540 -0.0032 C 0 0 0 0 0 0 7.1570 -1.7803 0.0121 C 0 0 0 0 0 0 7.2712 -3.1633 -0.0136 N 0 0 0 0 0 0 6.0158 -3.6019 -0.0428 C 0 0 0 0 0 0 5.0862 -2.6106 -0.0383 O 0 0 0 0 0 0 1.6386 1.4636 -0.0135 C 0 0 0 0 0 0 0.5683 0.6425 -0.0473 C 0 0 0 0 0 0 -0.7643 1.0385 -0.0612 N 0 0 0 0 0 0 -1.8804 0.2812 -0.0945 C 0 0 0 0 0 0 -1.8576 -1.1360 -0.1223 C 0 0 0 0 0 0 -3.0580 -1.8748 -0.1566 C 0 0 0 0 0 0 -4.2892 -1.1936 -0.1632 C 0 0 0 0 0 0 -4.3223 0.2091 -0.1358 C 0 0 0 0 0 0 -3.1246 0.9498 -0.1015 C 0 0 0 0 0 0 -5.6932 0.8504 -0.1455 C 0 0 0 0 0 0 -6.8662 -0.5535 -0.1926 S 0 0 0 0 0 0 -7.6107 -0.5970 1.0735 O 0 0 0 0 0 0 -7.5689 -0.5461 -1.4830 O 0 0 0 0 0 0 -5.6264 -1.8994 -0.1991 C 0 0 0 0 0 0 1.6034 2.9296 0.0151 C 0 0 0 0 0 0 0.6226 3.6734 0.0139 O 0 0 0 0 0 0 2.8762 3.3520 0.0443 N 0 0 0 0 0 0 6.9190 1.0348 0.0642 H 0 0 0 0 0 0 5.7321 3.2208 0.0884 H 0 0 0 0 0 0 3.1196 -1.0582 -0.0395 H 0 0 0 0 0 0 8.0279 -1.1416 0.0390 H 0 0 0 0 0 0 5.7308 -4.6436 -0.0682 H 0 0 0 0 0 0 0.7256 -0.4232 -0.0660 H 0 0 0 0 0 0 -0.9102 2.0438 -0.0436 H 0 0 0 0 0 0 -0.9292 -1.6834 -0.1181 H 0 0 0 0 0 0 -3.0221 -2.9544 -0.1775 H 0 0 0 0 0 0 -3.1596 2.0297 -0.0806 H 0 0 0 0 0 0 -5.8853 1.4289 0.7563 H 0 0 0 0 0 0 -5.8561 1.4644 -1.0293 H 0 0 0 0 0 0 -5.7894 -2.5208 0.6795 H 0 0 0 0 0 0 -5.7602 -2.4853 -1.1065 H 0 0 0 0 0 0 3.1524 4.3198 0.0681 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 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 31 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 32 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 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 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 M END > ZINC04617746 > 26 > CORINA 3.44 0027 09.01.2008 > 1 > 20.856 > 0.000116911 > 1 $$$$ ZINC04617745 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.5372 -4.8677 0.3397 C 0 0 0 0 0 0 1.1246 -3.3870 -1.0634 C 0 0 0 0 0 0 0.3022 -2.0847 -1.0499 C 0 0 0 0 0 0 -0.8512 -2.1751 -0.0271 C 0 0 1 0 0 0 -0.3161 -2.5868 1.3584 C 0 0 1 0 0 0 0.4335 -3.9229 1.2464 C 0 0 0 0 0 0 0.6454 -1.6538 1.8206 O 0 0 0 0 0 0 -1.8234 -0.9847 0.0358 C 0 0 0 0 0 0 -3.2164 -1.2460 0.0780 C 0 0 0 0 0 0 -4.1395 -0.1876 0.1211 C 0 0 0 0 0 0 -3.7015 1.1460 0.1433 C 0 0 0 0 0 0 -2.3107 1.4313 0.1357 C 0 0 0 0 0 0 -1.3734 0.3649 0.0889 C 0 0 0 0 0 0 -0.0170 0.6131 0.1244 O 0 0 0 0 0 0 0.4752 1.8985 0.1365 C 0 0 0 0 0 0 -0.3365 2.9709 0.1994 C 0 0 0 0 0 0 -1.7899 2.8255 0.1880 C 0 0 0 0 0 0 -2.5260 3.8123 0.2305 O 0 0 0 0 0 0 1.9370 2.0430 0.2181 C 0 0 0 0 0 0 2.4963 2.7109 1.3296 C 0 0 0 0 0 0 3.8921 2.8647 1.4356 C 0 0 0 0 0 0 4.7345 2.3565 0.4288 C 0 0 0 0 0 0 4.1804 1.6967 -0.6851 C 0 0 0 0 0 0 2.7849 1.5379 -0.7975 C 0 0 0 0 0 0 2.1489 0.7497 -2.1983 Cl 0 0 0 0 0 0 -4.6623 2.1186 0.1879 O 0 0 0 0 0 0 -3.6907 -2.5283 0.0977 O 0 0 0 0 0 0 1.5720 -3.7454 0.3103 N 0 3 1 0 0 0 3.4039 -4.6521 -0.2872 H 0 0 0 0 0 0 2.9028 -5.0408 1.3532 H 0 0 0 0 0 0 2.0802 -5.7916 -0.0190 H 0 0 0 0 0 0 0.5356 -4.2029 -1.4871 H 0 0 0 0 0 0 1.9904 -3.2544 -1.7149 H 0 0 0 0 0 0 -0.0908 -1.8759 -2.0463 H 0 0 0 0 0 0 0.9795 -1.2714 -0.8084 H 0 0 0 0 0 0 -1.4340 -3.0221 -0.3881 H 0 0 0 0 0 0 -1.1355 -2.6744 2.0757 H 0 0 0 0 0 0 -0.2306 -4.7189 0.9037 H 0 0 0 0 0 0 0.7988 -4.2181 2.2320 H 0 0 0 0 0 0 0.2203 -0.8062 1.9096 H 0 0 0 0 0 0 -5.2023 -0.3835 0.1456 H 0 0 0 0 0 0 0.0641 3.9729 0.2514 H 0 0 0 0 0 0 1.8599 3.1063 2.1087 H 0 0 0 0 0 0 4.3176 3.3783 2.2870 H 0 0 0 0 0 0 5.8055 2.4828 0.5057 H 0 0 0 0 0 0 4.8289 1.3229 -1.4643 H 0 0 0 0 0 0 -4.3036 3.0028 0.1991 H 0 0 0 0 0 0 -4.6382 -2.5743 0.0807 H 0 0 0 0 0 0 2.0315 -2.9206 0.6859 H 0 0 0 0 0 0 1 28 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 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 8 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 37 1 0 0 0 6 28 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 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 26 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M CHG 1 28 1 M END > ZINC04617745 > 27 > CORINA 3.44 0027 09.01.2008 > 1 > 4_R_5_8_3_36 > 5_S_7_6_4_37 > 28_S_6_2_1_49 > 44.2565 > 7.14045e-05 > 1 $$$$ ZINC04617748 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.1272 -1.3725 -0.8463 C 0 0 0 0 0 0 -3.9463 -0.6139 -0.6434 O 0 0 0 0 0 0 -4.1126 0.7341 -0.4335 C 0 0 0 0 0 0 -5.3434 1.4560 -0.4403 C 0 0 0 0 0 0 -5.0124 2.7606 -0.1905 C 0 0 0 0 0 0 -3.6365 2.8121 -0.0405 N 0 0 0 0 0 0 -3.0616 1.5671 -0.1853 C 0 0 0 0 0 0 -1.6527 1.3166 -0.0821 C 0 0 0 0 0 0 -0.5522 2.0726 0.1520 C 0 0 0 0 0 0 0.8569 1.6346 0.2355 C 0 0 0 0 0 0 1.5911 2.7606 0.5871 C 0 0 0 0 0 0 2.9765 2.7374 0.7986 C 0 0 0 0 0 0 3.6311 1.4999 0.6413 C 0 0 0 0 0 0 2.9167 0.3341 0.2673 C 0 0 0 0 0 0 1.5078 0.3858 0.0446 C 0 0 0 0 0 0 0.8239 -0.7086 -0.3585 N 0 0 0 0 0 0 0.4591 -0.9195 -1.7603 C 0 0 0 0 0 0 0.9487 -2.2848 -2.2684 C 0 0 0 0 0 0 0.4662 -3.4199 -1.3510 C 0 0 0 0 0 0 0.9297 -3.1603 0.0942 C 0 0 1 0 0 0 0.4311 -1.7769 0.5664 C 0 0 0 0 0 0 0.4508 -4.2688 1.0410 C 0 0 0 0 0 0 -0.7404 -4.5160 1.1832 O 0 0 0 0 0 0 1.3709 -4.9617 1.7015 N 0 0 0 0 0 0 3.6776 -0.9113 0.1113 N 0 3 0 0 0 0 4.1644 -1.1493 -0.9889 O 0 0 0 0 0 0 3.8387 -1.6073 1.1101 O 0 5 0 0 0 0 0.7349 3.8540 0.6785 N 0 0 0 0 0 0 -0.5317 3.5161 0.4185 C 0 0 0 0 0 0 -1.4541 4.3295 0.4258 O 0 0 0 0 0 0 -5.7936 -1.3069 0.0148 H 0 0 0 0 0 0 -5.6613 -1.0436 -1.7387 H 0 0 0 0 0 0 -4.8639 -2.4212 -0.9835 H 0 0 0 0 0 0 -6.3428 1.0817 -0.6060 H 0 0 0 0 0 0 -5.6185 3.6512 -0.1061 H 0 0 0 0 0 0 -3.0842 3.6486 0.1527 H 0 0 0 0 0 0 -1.4673 0.2660 -0.2107 H 0 0 0 0 0 0 3.5242 3.6273 1.0745 H 0 0 0 0 0 0 4.6979 1.4335 0.7985 H 0 0 0 0 0 0 -0.6253 -0.8667 -1.8652 H 0 0 0 0 0 0 0.8689 -0.1223 -2.3827 H 0 0 0 0 0 0 0.5922 -2.4498 -3.2856 H 0 0 0 0 0 0 2.0381 -2.2898 -2.3203 H 0 0 0 0 0 0 -0.6229 -3.4832 -1.3872 H 0 0 0 0 0 0 0.8470 -4.3778 -1.7063 H 0 0 0 0 0 0 2.0186 -3.1614 0.0971 H 0 0 0 0 0 0 0.8121 -1.5671 1.5673 H 0 0 0 0 0 0 -0.6575 -1.7870 0.6508 H 0 0 0 0 0 0 2.3499 -4.7519 1.5891 H 0 0 0 0 0 0 1.0530 -5.6919 2.3183 H 0 0 0 0 0 0 1.0343 4.7895 0.9022 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 3 7 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 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 29 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 28 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 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 22 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC04617748 > 28 > CORINA 3.44 0027 09.01.2008 > 1 > 20_S_22_21_19_46 > 38.0709 > 8.71971e-05 > 1 $$$$ ZINC03814433 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.0861 5.9355 0.0352 C 0 0 0 0 0 0 2.1690 3.7783 1.2331 C 0 0 0 0 0 0 2.8027 2.3778 1.2401 C 0 0 0 0 0 0 2.4455 1.5884 -0.0360 C 0 0 0 0 0 0 2.7582 2.4158 -1.2996 C 0 0 0 0 0 0 2.1254 3.8149 -1.2285 C 0 0 0 0 0 0 3.0777 0.1963 -0.0683 C 0 0 0 0 0 0 4.4854 -0.0173 -0.0965 C 0 0 0 0 0 0 5.0137 -1.3331 -0.1273 C 0 0 0 0 0 0 4.1650 -2.4610 -0.1312 C 0 0 0 0 0 0 2.7779 -2.2315 -0.1029 C 0 0 0 0 0 0 2.2457 -0.9438 -0.0721 C 0 0 0 0 0 0 0.8753 -0.9571 -0.0485 O 0 0 0 0 0 0 0.4781 -2.2714 -0.0599 C 0 0 0 0 0 0 -0.8000 -2.7011 -0.0644 C 0 0 0 0 0 0 -2.0243 -1.8806 -0.0021 C 0 0 0 0 0 0 -3.2427 -2.4561 -0.4302 C 0 0 0 0 0 0 -4.4357 -1.7042 -0.4281 C 0 0 0 0 0 0 -4.4120 -0.3647 0.0016 C 0 0 0 0 0 0 -3.2090 0.2240 0.4301 C 0 0 0 0 0 0 -2.0203 -0.5316 0.4280 C 0 0 0 0 0 0 -5.9125 0.6125 -0.0190 S 0 0 0 0 0 0 -6.9308 -0.1052 0.7560 O 0 0 0 0 0 0 -5.5893 2.0199 0.2523 O 0 0 0 0 0 0 -6.4093 0.5221 -1.6410 N 0 0 0 0 0 0 1.6496 -3.1560 -0.0988 C 0 0 0 0 0 0 1.6830 -4.3863 -0.1241 O 0 0 0 0 0 0 4.7027 -3.7170 -0.1618 O 0 0 0 0 0 0 5.3564 1.0370 -0.0946 O 0 0 0 0 0 0 2.5478 4.5272 0.0061 N 0 3 0 0 0 0 2.4690 6.4541 0.9158 H 0 0 0 0 0 0 2.4380 6.4802 -0.8425 H 0 0 0 0 0 0 0.9964 5.9955 0.0554 H 0 0 0 0 0 0 1.0819 3.6980 1.2990 H 0 0 0 0 0 0 2.4966 4.3245 2.1197 H 0 0 0 0 0 0 2.4674 1.8248 2.1195 H 0 0 0 0 0 0 3.8828 2.4766 1.3466 H 0 0 0 0 0 0 1.3637 1.4468 -0.0195 H 0 0 0 0 0 0 3.8340 2.5184 -1.4408 H 0 0 0 0 0 0 2.3920 1.8891 -2.1827 H 0 0 0 0 0 0 1.0367 3.7355 -1.2582 H 0 0 0 0 0 0 2.4214 4.3874 -2.1096 H 0 0 0 0 0 0 6.0820 -1.4960 -0.1488 H 0 0 0 0 0 0 -0.9608 -3.7713 -0.0821 H 0 0 0 0 0 0 -3.2707 -3.4827 -0.7684 H 0 0 0 0 0 0 -5.3668 -2.1464 -0.7503 H 0 0 0 0 0 0 -3.2093 1.2519 0.7619 H 0 0 0 0 0 0 -1.1179 -0.0592 0.7799 H 0 0 0 0 0 0 -6.8594 -0.3772 -1.7946 H 0 0 0 0 0 0 -7.0727 1.2759 -1.8088 H 0 0 0 0 0 0 4.0639 -4.4212 -0.1621 H 0 0 0 0 0 0 6.2618 0.7545 -0.1145 H 0 0 0 0 0 0 3.5597 4.5543 -0.0115 H 0 0 0 0 0 0 1 30 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 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 7 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 30 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 26 1 0 0 0 11 12 1 0 0 0 12 13 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 44 1 0 0 0 16 21 2 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 46 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M CHG 1 30 1 M END > ZINC03814433 > 29 > CORINA 3.44 0027 09.01.2008 > 1 > 54.3722 > 5.82818e-05 > 1 $$$$ ZINC03591113 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 7.0001 2.1639 -0.5677 C 0 0 0 0 0 0 6.7061 1.6766 0.7206 C 0 0 0 0 0 0 5.4808 1.0263 0.9661 C 0 0 0 0 0 0 4.5470 0.8610 -0.0775 C 0 0 0 0 0 0 4.8432 1.3514 -1.3666 C 0 0 0 0 0 0 6.0685 2.0014 -1.6113 C 0 0 0 0 0 0 3.2251 0.1729 0.1833 C 0 0 0 0 0 0 2.0986 1.0672 -0.0021 N 0 0 0 0 0 0 0.8036 0.7237 0.1025 C 0 0 0 0 0 0 -0.2297 1.6780 -0.0513 C 0 0 0 0 0 0 -1.5514 1.1740 0.0810 C 0 0 0 0 0 0 -1.9023 -0.1208 0.3363 N 0 0 0 0 0 0 -0.8282 -0.8935 0.4603 C 0 0 0 0 0 0 0.4600 -0.5616 0.3592 N 0 0 0 0 0 0 -1.1271 -2.2073 0.7361 N 0 0 0 0 0 0 -0.2094 -3.2464 1.1860 C 0 0 0 0 0 0 0.7052 -3.7435 0.0471 C 0 0 0 0 0 0 -0.1032 -4.4227 -1.0687 C 0 0 0 0 0 0 -0.9448 -5.5886 -0.5164 C 0 0 0 0 0 0 -1.8284 -5.1423 0.6677 C 0 0 0 0 0 0 -1.0004 -4.4357 1.7585 C 0 0 0 0 0 0 -2.3771 2.2708 -0.1049 N 0 0 0 0 0 0 -1.5229 3.3334 -0.3227 C 0 0 0 0 0 0 -0.2493 3.0407 -0.3110 N 0 0 0 0 0 0 -3.8311 2.3074 -0.0553 C 0 0 0 0 0 0 -4.3549 3.1083 1.1504 C 0 0 0 0 0 0 -5.5953 3.8370 0.6366 C 0 0 0 0 0 0 -5.2538 4.1625 -0.8156 C 0 0 0 0 0 0 -4.4622 2.9476 -1.3091 C 0 0 0 0 0 0 -1.7681 -6.1764 -1.5875 N 0 3 0 0 0 0 7.9401 2.6633 -0.7548 H 0 0 0 0 0 0 7.4207 1.8037 1.5211 H 0 0 0 0 0 0 5.2623 0.6596 1.9587 H 0 0 0 0 0 0 4.1319 1.2292 -2.1708 H 0 0 0 0 0 0 6.2950 2.3764 -2.5991 H 0 0 0 0 0 0 3.2031 -0.2259 1.1985 H 0 0 0 0 0 0 3.1289 -0.6775 -0.4932 H 0 0 0 0 0 0 2.3564 2.0340 -0.1536 H 0 0 0 0 0 0 -2.0978 -2.3164 0.9870 H 0 0 0 0 0 0 0.4103 -2.8174 1.9769 H 0 0 0 0 0 0 1.2921 -2.9232 -0.3673 H 0 0 0 0 0 0 1.4367 -4.4441 0.4529 H 0 0 0 0 0 0 0.5840 -4.7719 -1.8408 H 0 0 0 0 0 0 -0.7424 -3.6742 -1.5410 H 0 0 0 0 0 0 -0.2627 -6.3637 -0.1608 H 0 0 0 0 0 0 -2.3389 -5.9989 1.1106 H 0 0 0 0 0 0 -2.6110 -4.4646 0.3226 H 0 0 0 0 0 0 -0.3052 -5.1454 2.2107 H 0 0 0 0 0 0 -1.6491 -4.1010 2.5701 H 0 0 0 0 0 0 -1.8816 4.3405 -0.4920 H 0 0 0 0 0 0 -4.1941 1.2809 0.0219 H 0 0 0 0 0 0 -4.5760 2.4694 2.0065 H 0 0 0 0 0 0 -3.6224 3.8457 1.4819 H 0 0 0 0 0 0 -6.4596 3.1719 0.6741 H 0 0 0 0 0 0 -5.8346 4.7255 1.2225 H 0 0 0 0 0 0 -4.6252 5.0534 -0.8525 H 0 0 0 0 0 0 -6.1398 4.3604 -1.4206 H 0 0 0 0 0 0 -3.7361 3.2230 -2.0752 H 0 0 0 0 0 0 -5.1456 2.2331 -1.7705 H 0 0 0 0 0 0 -2.4041 -5.4760 -1.9419 H 0 0 0 0 0 0 -1.1720 -6.4933 -2.3388 H 0 0 0 0 0 0 -2.2959 -6.9584 -1.2272 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 38 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 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 39 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 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 1 0 0 0 19 30 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 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 25 29 1 0 0 0 25 26 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 60 1 0 0 0 30 61 1 0 0 0 30 62 1 0 0 0 M CHG 1 30 1 M END > ZINC03591113 > 30 > CORINA 3.44 0027 09.01.2008 > 1 > -0.037624 > 5.88054e-05 > 1 $$$$ ZINC03814478 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -4.4468 1.0925 -2.4438 C 0 0 0 0 0 0 -3.8597 1.6435 -1.1806 C 0 0 0 0 0 0 -3.1547 0.9623 -0.2154 C 0 0 0 0 0 0 -2.6671 2.0157 1.0876 S 0 0 0 0 0 0 -3.4637 3.3524 0.2694 C 0 0 0 0 0 0 -4.0107 3.0027 -0.8953 N 0 0 0 0 0 0 -3.5283 4.7359 0.8156 C 0 0 0 0 0 0 -2.8288 -0.4438 -0.1690 C 0 0 0 0 0 0 -1.6505 -1.1079 -0.0449 C 0 0 0 0 0 0 -1.9343 -2.4627 -0.0425 C 0 0 0 0 0 0 -3.2190 -2.7387 -0.1534 N 0 0 0 0 0 0 -3.7605 -1.4810 -0.2236 N 0 0 0 0 0 0 -0.7270 -3.2390 0.0769 C 0 0 0 0 0 0 -0.5159 -4.6245 0.1225 C 0 0 0 0 0 0 0.8161 -5.0771 0.2439 C 0 0 0 0 0 0 1.8941 -4.1604 0.3133 C 0 0 0 0 0 0 1.6688 -2.7585 0.2607 C 0 0 0 0 0 0 0.3324 -2.3108 0.1470 C 0 0 0 0 0 0 -0.2045 -0.9077 0.0704 C 0 0 0 0 0 0 0.4298 0.1552 0.0845 O 0 0 0 0 0 0 2.7013 -1.7863 0.3292 N 0 0 0 0 0 0 4.0270 -1.8931 0.1662 C 0 0 0 0 0 0 4.6621 -2.9347 0.1150 O 0 0 0 0 0 0 4.6381 -0.6995 0.0612 N 0 0 0 0 0 0 3.9531 0.5348 0.0595 N 0 0 0 0 0 0 4.4839 1.4946 1.0348 C 0 0 0 0 0 0 3.6121 2.7645 1.0840 C 0 0 0 0 0 0 2.9637 2.3914 -1.2575 C 0 0 0 0 0 0 3.8394 1.1245 -1.2821 C 0 0 0 0 0 0 2.7125 4.6343 -0.2574 C 0 0 0 0 0 0 3.4893 3.3725 -0.2696 N 0 3 0 0 0 0 -5.4500 0.7026 -2.2722 H 0 0 0 0 0 0 -4.5224 1.8597 -3.2150 H 0 0 0 0 0 0 -3.8396 0.2827 -2.8487 H 0 0 0 0 0 0 -4.5643 5.0015 1.0274 H 0 0 0 0 0 0 -2.9534 4.8095 1.7384 H 0 0 0 0 0 0 -3.1277 5.4441 0.0906 H 0 0 0 0 0 0 -4.7623 -1.3471 -0.2912 H 0 0 0 0 0 0 -1.3471 -5.3140 0.0676 H 0 0 0 0 0 0 1.0170 -6.1383 0.2854 H 0 0 0 0 0 0 2.8923 -4.5627 0.4113 H 0 0 0 0 0 0 2.3951 -0.8272 0.3755 H 0 0 0 0 0 0 5.6433 -0.7242 -0.0525 H 0 0 0 0 0 0 4.5060 1.0269 2.0216 H 0 0 0 0 0 0 5.5158 1.7434 0.7791 H 0 0 0 0 0 0 4.0501 3.4817 1.7803 H 0 0 0 0 0 0 2.6207 2.5148 1.4689 H 0 0 0 0 0 0 2.9385 2.8368 -2.2535 H 0 0 0 0 0 0 1.9348 2.1257 -1.0064 H 0 0 0 0 0 0 4.8356 1.3505 -1.6673 H 0 0 0 0 0 0 3.3978 0.3909 -1.9604 H 0 0 0 0 0 0 1.6804 4.4604 0.0534 H 0 0 0 0 0 0 3.1541 5.3590 0.4286 H 0 0 0 0 0 0 2.6932 5.0906 -1.2486 H 0 0 0 0 0 0 4.4270 3.6048 -0.5670 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 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 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 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 31 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 31 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 30 31 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 M CHG 1 31 1 M END > ZINC03814478 > 31 > CORINA 3.44 0027 09.01.2008 > 1 > 76.3939 > 7.42499e-05 > 1 $$$$ ZINC03831630 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -5.9016 2.1939 2.7801 C 0 0 0 0 0 0 -4.6395 2.7989 2.6701 C 0 0 0 0 0 0 -3.7736 2.3556 1.6575 C 0 0 0 0 0 0 -4.0994 1.3769 0.7913 N 0 0 0 0 0 0 -5.3109 0.7979 0.8889 C 0 0 0 0 0 0 -6.2429 1.1731 1.8753 C 0 0 0 0 0 0 -5.6350 -0.1840 0.0337 N 0 0 0 0 0 0 -4.8435 -0.7531 -1.3897 S 0 0 0 0 0 0 -4.9875 0.3129 -2.3929 O 0 0 0 0 0 0 -5.4239 -2.0851 -1.6181 O 0 0 0 0 0 0 -3.1218 -0.9440 -0.9255 C 0 0 0 0 0 0 -2.7441 -2.0198 -0.1018 C 0 0 0 0 0 0 -1.3942 -2.1696 0.2735 C 0 0 0 0 0 0 -0.4182 -1.2513 -0.1715 C 0 0 0 0 0 0 -0.8113 -0.1740 -1.0033 C 0 0 0 0 0 0 -2.1606 -0.0225 -1.3808 C 0 0 0 0 0 0 0.8546 -1.4489 0.2280 N 0 0 0 0 0 0 1.9963 -0.7181 -0.0836 C 0 0 0 0 0 0 3.2389 -0.9386 0.3981 C 0 0 0 0 0 0 4.4840 -0.2194 0.1141 C 0 0 0 0 0 0 5.4833 -0.8339 0.8564 C 0 0 0 0 0 0 6.8227 -0.4069 0.8328 C 0 0 0 0 0 0 7.1402 0.6974 0.0107 C 0 0 0 0 0 0 6.1411 1.3447 -0.7579 C 0 0 0 0 0 0 4.8021 0.8613 -0.6883 C 0 0 0 0 0 0 3.7464 1.8072 -1.7129 S 0 0 0 0 0 0 5.1897 2.7700 -2.1485 C 0 0 0 0 0 0 6.3724 2.4335 -1.5877 N 0 0 0 0 0 0 4.9176 -1.8871 1.5771 N 0 0 0 0 0 0 3.6018 -1.9966 1.3473 C 0 0 0 0 0 0 2.8766 -2.8471 1.8625 O 0 0 0 0 0 0 -6.5968 2.5061 3.5455 H 0 0 0 0 0 0 -4.3378 3.5867 3.3449 H 0 0 0 0 0 0 -2.7936 2.7942 1.5408 H 0 0 0 0 0 0 -7.2096 0.6974 1.9459 H 0 0 0 0 0 0 -6.5509 -0.5775 0.1463 H 0 0 0 0 0 0 -3.4934 -2.7203 0.2356 H 0 0 0 0 0 0 -1.1144 -2.9984 0.9075 H 0 0 0 0 0 0 -0.1027 0.5553 -1.3611 H 0 0 0 0 0 0 -2.4691 0.8033 -2.0048 H 0 0 0 0 0 0 1.0081 -2.2279 0.8629 H 0 0 0 0 0 0 1.8339 0.0818 -0.7836 H 0 0 0 0 0 0 7.5843 -0.9010 1.4190 H 0 0 0 0 0 0 8.1533 1.0650 -0.0438 H 0 0 0 0 0 0 5.1546 3.6034 -2.8366 H 0 0 0 0 0 0 5.4340 -2.4935 2.1939 H 0 0 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 34 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 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 10 2 0 0 0 8 11 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 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 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 42 1 0 0 0 19 30 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 29 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 31 2 0 0 0 M END > ZINC03831630 > 32 > CORINA 3.44 0027 09.01.2008 > 1 > -29.016 > 0.000146825 > 1 $$$$