ZINC00007582 3D Structure written by MMmdl. 27 30 0 0 1 0 999 V2000 4.6683 -1.2643 -0.0058 C 0 0 0 0 0 0 4.8476 0.1411 -0.0525 C 0 0 0 0 0 0 3.7345 1.0119 -0.0346 C 0 0 0 0 0 0 2.4586 0.4302 0.0307 C 0 0 0 0 0 0 2.2681 -0.9614 0.0774 C 0 0 0 0 0 0 3.3736 -1.8300 0.0598 C 0 0 0 0 0 0 0.7769 -1.3444 0.1453 C 0 0 0 0 0 0 0.1960 0.0463 0.1281 C 0 0 0 0 0 0 1.1421 0.9864 0.0653 C 0 0 0 0 0 0 0.5850 2.2323 0.0513 N 0 0 0 0 0 0 -0.7700 2.1028 0.1067 N 0 0 0 0 0 0 -1.0247 0.7814 0.1540 C 0 0 0 0 0 0 -2.4024 0.3077 0.2201 C 0 0 0 0 0 0 -3.5598 1.0428 0.2435 C 0 0 0 0 0 0 -4.7345 0.2357 0.3113 C 0 0 0 0 0 0 -4.4556 -1.1065 0.3387 C 0 0 0 0 0 0 -2.7379 -1.4051 0.2815 S 0 0 0 0 0 0 5.5325 -1.9128 -0.0205 H 0 0 0 0 0 0 5.8460 0.5509 -0.1023 H 0 0 0 0 0 0 3.8597 2.0835 -0.0698 H 0 0 0 0 0 0 3.2377 -2.9011 0.0953 H 0 0 0 0 0 0 0.5511 -1.8902 1.0615 H 0 0 0 0 0 0 0.4830 -1.9406 -0.7186 H 0 0 0 0 0 0 1.0600 3.1227 0.0078 H 0 0 0 0 0 0 -3.5903 2.1225 0.2141 H 0 0 0 0 0 0 -5.7259 0.6650 0.3371 H 0 0 0 0 0 0 -5.1467 -1.9354 0.3887 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 M END > ZINC00007582 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 46.3739 > 0.000155955 > 1 $$$$ ZINC04617989 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 4.7354 1.8623 -0.0401 C 0 0 0 0 0 0 4.8881 0.7617 0.8252 C 0 0 0 0 0 0 3.9811 -0.3146 0.7662 C 0 0 0 0 0 0 2.9126 -0.2927 -0.1537 C 0 0 0 0 0 0 2.7681 0.8080 -1.0255 C 0 0 0 0 0 0 3.6753 1.8838 -0.9668 C 0 0 0 0 0 0 2.0631 -1.3337 -0.2067 N 0 0 0 0 0 0 0.6746 -1.2681 -0.1400 C 0 0 0 0 0 0 -0.2026 -0.2245 -0.0746 C 0 0 0 0 0 0 -1.4883 -0.8398 -0.0179 C 0 0 0 0 0 0 -1.4014 -2.1652 -0.0471 N 0 0 0 0 0 0 -0.0803 -2.4155 -0.1195 N 0 0 0 0 0 0 -2.8006 -0.2085 0.0643 C 0 0 0 0 0 0 -4.0372 -0.7992 0.1190 C 0 0 0 0 0 0 -5.1051 0.1441 0.1938 C 0 0 0 0 0 0 -4.6668 1.4433 0.1951 C 0 0 0 0 0 0 -2.9271 1.5330 0.1040 S 0 0 0 0 0 0 5.4314 2.6877 0.0052 H 0 0 0 0 0 0 5.7009 0.7427 1.5362 H 0 0 0 0 0 0 4.1092 -1.1490 1.4400 H 0 0 0 0 0 0 1.9643 0.8298 -1.7471 H 0 0 0 0 0 0 3.5577 2.7235 -1.6358 H 0 0 0 0 0 0 2.4879 -2.2251 -0.0055 H 0 0 0 0 0 0 0.0318 0.8283 -0.0611 H 0 0 0 0 0 0 0.2717 -3.3599 -0.1711 H 0 0 0 0 0 0 -4.1981 -1.8675 0.1072 H 0 0 0 0 0 0 -6.1403 -0.1623 0.2433 H 0 0 0 0 0 0 -5.2521 2.3502 0.2437 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 M END > ZINC04617989 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -1.66124 > 0.000100865 > 1 $$$$ ZINC03834201 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.1048 2.2905 -1.3957 C 0 0 0 0 0 0 -2.8576 1.0836 -0.5325 C 0 0 0 0 0 0 -3.8021 0.0619 -0.2084 C 0 0 0 0 0 0 -3.1974 -0.8584 0.6017 C 0 0 0 0 0 0 -1.9045 -0.4191 0.7779 N 0 0 0 0 0 0 -1.6835 0.7522 0.0885 C 0 0 0 0 0 0 -0.4075 1.3927 0.1276 C 0 0 0 0 0 0 0.8435 0.8892 0.0706 C 0 0 0 0 0 0 1.3441 -0.4631 -0.1962 C 0 0 0 0 0 0 0.7097 -1.6647 -0.5680 C 0 0 0 0 0 0 1.5119 -2.8129 -0.7608 C 0 0 0 0 0 0 2.9179 -2.7495 -0.5995 C 0 0 0 0 0 0 3.5470 -1.5318 -0.2580 C 0 0 0 0 0 0 2.7246 -0.4085 -0.0710 C 0 0 0 0 0 0 3.0945 0.9060 0.2184 N 0 0 0 0 0 0 2.0301 1.7169 0.2840 C 0 0 0 0 0 0 2.0934 2.9247 0.4987 O 0 0 0 0 0 0 -3.6979 -2.1106 1.2383 C 0 0 0 0 0 0 -2.3566 2.3494 -2.1863 H 0 0 0 0 0 0 -4.0911 2.2403 -1.8570 H 0 0 0 0 0 0 -3.0484 3.1997 -0.7971 H 0 0 0 0 0 0 -4.8303 0.0116 -0.5377 H 0 0 0 0 0 0 -1.2024 -0.8787 1.3409 H 0 0 0 0 0 0 -0.4814 2.4529 0.3306 H 0 0 0 0 0 0 -0.3553 -1.7162 -0.7336 H 0 0 0 0 0 0 1.0474 -3.7458 -1.0471 H 0 0 0 0 0 0 3.5158 -3.6358 -0.7567 H 0 0 0 0 0 0 4.6208 -1.4700 -0.1565 H 0 0 0 0 0 0 4.0470 1.2126 0.3292 H 0 0 0 0 0 0 -3.1020 -2.9701 0.9308 H 0 0 0 0 0 0 -3.6580 -2.0376 2.3254 H 0 0 0 0 0 0 -4.7329 -2.3031 0.9546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03834201 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 12.1089 > 0.000114384 > 1 $$$$ ZINC03834195 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.5355 -2.0991 -1.3824 C 0 0 0 0 0 0 -1.2323 -0.9589 -0.4473 C 0 0 0 0 0 0 -2.1471 0.0759 -0.0669 C 0 0 0 0 0 0 -1.4979 0.9054 0.8080 C 0 0 0 0 0 0 -0.2223 0.4132 0.9522 N 0 0 0 0 0 0 -0.0426 -0.7121 0.1838 C 0 0 0 0 0 0 1.2149 -1.3894 0.1779 C 0 0 0 0 0 0 2.4713 -0.9063 0.0843 C 0 0 0 0 0 0 2.9757 0.4435 -0.1849 C 0 0 0 0 0 0 2.3379 1.6558 -0.5126 C 0 0 0 0 0 0 3.1427 2.7988 -0.7240 C 0 0 0 0 0 0 4.5537 2.7198 -0.6234 C 0 0 0 0 0 0 5.1844 1.4916 -0.3238 C 0 0 0 0 0 0 4.3589 0.3737 -0.1170 C 0 0 0 0 0 0 4.7255 -0.9480 0.1432 N 0 0 0 0 0 0 3.6556 -1.7488 0.2436 C 0 0 0 0 0 0 3.7192 -2.9593 0.4448 O 0 0 0 0 0 0 -1.9577 2.1251 1.5343 C 0 0 0 0 0 0 -3.5781 0.2277 -0.5339 C 0 0 0 0 0 0 -4.5864 -0.4031 0.4434 C 0 0 0 0 0 0 -6.0393 -0.1612 0.0297 C 0 0 0 0 0 0 -6.2649 0.3889 -1.0712 O 0 0 0 0 0 0 -6.9130 -0.5356 0.8405 O 0 5 0 0 0 0 -2.4833 -2.5634 -1.1081 H 0 0 0 0 0 0 -0.7567 -2.8599 -1.3463 H 0 0 0 0 0 0 -1.6176 -1.7311 -2.4048 H 0 0 0 0 0 0 0.4882 0.8105 1.5475 H 0 0 0 0 0 0 1.1211 -2.4493 0.3723 H 0 0 0 0 0 0 1.2660 1.7181 -0.6282 H 0 0 0 0 0 0 2.6727 3.7386 -0.9766 H 0 0 0 0 0 0 5.1520 3.6030 -0.7939 H 0 0 0 0 0 0 6.2603 1.4181 -0.2672 H 0 0 0 0 0 0 5.6772 -1.2662 0.2132 H 0 0 0 0 0 0 -1.7144 3.0249 0.9699 H 0 0 0 0 0 0 -3.0391 2.1042 1.6756 H 0 0 0 0 0 0 -1.4975 2.1984 2.5192 H 0 0 0 0 0 0 -3.7989 1.2881 -0.6609 H 0 0 0 0 0 0 -3.6904 -0.2219 -1.5207 H 0 0 0 0 0 0 -4.4235 -1.4772 0.5167 H 0 0 0 0 0 0 -4.4532 0.0099 1.4421 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 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 16 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 29 1 0 0 0 11 12 1 0 0 0 11 30 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 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 1 23 -1 M END > ZINC03834195 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -5.51642 > 0.000101787 > 1 $$$$ ZINC00008576 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 -4.6760 1.2242 -0.2754 C 0 0 0 0 0 0 -5.1106 -0.1088 -0.1529 C 0 0 0 0 0 0 -4.1674 -1.1424 -0.0008 C 0 0 0 0 0 0 -2.7903 -0.8470 0.0262 C 0 0 0 0 0 0 -2.3439 0.4923 -0.0900 C 0 0 0 0 0 0 -3.2995 1.5229 -0.2431 C 0 0 0 0 0 0 -0.9143 0.7699 -0.0500 C 0 0 0 0 0 0 0.1191 -0.1138 -0.1425 C 0 0 0 0 0 0 1.2893 0.7029 -0.0262 C 0 0 0 0 0 0 0.9753 1.9861 0.1435 N 0 0 0 0 0 0 -0.3708 2.0200 0.1240 N 0 0 0 0 0 0 2.7044 0.3089 -0.0670 C 0 0 0 0 0 0 3.6621 0.9892 0.7093 C 0 0 0 0 0 0 5.0020 0.5799 0.6494 C 0 0 0 0 0 0 5.4237 -0.4428 -0.1177 N 0 0 0 0 0 0 4.5111 -1.0901 -0.8649 C 0 0 0 0 0 0 3.1471 -0.7576 -0.8736 C 0 0 0 0 0 0 -0.0040 -1.6013 -0.3268 C 0 0 0 0 0 0 -1.6383 -2.1809 0.2390 S 0 0 0 0 0 0 -5.3995 2.0183 -0.3945 H 0 0 0 0 0 0 -6.1660 -0.3401 -0.1749 H 0 0 0 0 0 0 -4.4991 -2.1660 0.0965 H 0 0 0 0 0 0 -2.9864 2.5506 -0.3446 H 0 0 0 0 0 0 -0.8874 2.8802 0.2475 H 0 0 0 0 0 0 3.3665 1.8171 1.3373 H 0 0 0 0 0 0 5.7561 1.0852 1.2346 H 0 0 0 0 0 0 4.8804 -1.8990 -1.4778 H 0 0 0 0 0 0 2.4654 -1.3012 -1.5074 H 0 0 0 0 0 0 0.7653 -2.1460 0.2212 H 0 0 0 0 0 0 0.1032 -1.8708 -1.3774 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00008576 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -23.8842 > 0.000141854 > 1 $$$$ ZINC00023575 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 5.1104 0.4871 -0.1908 C 0 0 0 0 0 0 4.7943 -0.8844 -0.1444 C 0 0 0 0 0 0 3.4515 -1.2958 -0.0362 C 0 0 0 0 0 0 2.4209 -0.3341 0.0258 C 0 0 0 0 0 0 2.7382 1.0469 -0.0193 C 0 0 0 0 0 0 4.0854 1.4508 -0.1264 C 0 0 0 0 0 0 1.6286 2.1030 0.0954 C 0 0 0 0 0 0 0.2184 1.6429 -0.3691 C 0 0 0 0 0 0 -0.0123 0.1911 -0.0430 C 0 0 0 0 0 0 1.0142 -0.6815 0.1101 C 0 0 0 0 0 0 0.4857 -1.9245 0.3464 N 0 0 0 0 0 0 -0.8641 -1.8910 0.3465 N 0 0 0 0 0 0 -1.1834 -0.6154 0.1177 C 0 0 0 0 0 0 -2.5979 -0.2305 0.0518 C 0 0 0 0 0 0 -3.0547 0.9798 0.6071 C 0 0 0 0 0 0 -4.4187 1.2952 0.5073 C 0 0 0 0 0 0 -5.3181 0.4992 -0.0998 N 0 0 0 0 0 0 -4.8819 -0.6622 -0.6233 C 0 0 0 0 0 0 -3.5403 -1.0676 -0.5746 C 0 0 0 0 0 0 6.1413 0.8009 -0.2729 H 0 0 0 0 0 0 5.5828 -1.6214 -0.1950 H 0 0 0 0 0 0 3.2205 -2.3497 -0.0123 H 0 0 0 0 0 0 4.3385 2.5009 -0.1530 H 0 0 0 0 0 0 1.9152 3.0167 -0.4264 H 0 0 0 0 0 0 1.5733 2.3616 1.1534 H 0 0 0 0 0 0 0.1556 1.7737 -1.4498 H 0 0 0 0 0 0 -0.5408 2.2997 0.0514 H 0 0 0 0 0 0 1.0079 -2.7750 0.5061 H 0 0 0 0 0 0 -2.3804 1.6433 1.1238 H 0 0 0 0 0 0 -4.7996 2.2134 0.9297 H 0 0 0 0 0 0 -5.6257 -1.2852 -1.0976 H 0 0 0 0 0 0 -3.2304 -2.0093 -1.0037 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00023575 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -19.1709 > 9.89316e-05 > 1 $$$$ ZINC02549646 3D Structure written by MMmdl. 29 32 0 0 1 0 999 V2000 5.0732 -0.7789 -0.0135 C 0 0 0 0 0 0 4.7831 0.4799 0.5442 C 0 0 0 0 0 0 3.4587 0.9606 0.5492 C 0 0 0 0 0 0 2.4083 0.1907 -0.0013 C 0 0 0 0 0 0 2.7137 -1.0712 -0.5569 C 0 0 0 0 0 0 4.0366 -1.5550 -0.5640 C 0 0 0 0 0 0 1.0359 0.6912 -0.0013 C 0 0 0 0 0 0 -0.1894 0.1006 -0.0099 C 0 0 0 0 0 0 -1.1356 1.1134 -0.0010 C 0 0 0 0 0 0 -0.6234 2.3303 0.0008 N 0 0 0 0 0 0 0.7189 2.0514 -0.0019 N 0 0 0 0 0 0 -2.4689 0.5681 0.0094 C 0 0 0 0 0 0 -3.7321 1.1797 0.0177 C 0 0 0 0 0 0 -4.8663 0.3359 0.0275 C 0 0 0 0 0 0 -4.7216 -1.0747 0.0290 C 0 0 0 0 0 0 -3.4399 -1.6739 0.0206 C 0 0 0 0 0 0 -2.3133 -0.8319 0.0108 C 0 0 0 0 0 0 -0.8638 -1.2051 0.0006 C 0 0 0 0 0 0 -0.3637 -2.3293 -0.0021 O 0 0 0 0 0 0 6.0882 -1.1505 -0.0169 H 0 0 0 0 0 0 5.5767 1.0753 0.9726 H 0 0 0 0 0 0 3.2556 1.9228 0.9947 H 0 0 0 0 0 0 1.9322 -1.6788 -0.9886 H 0 0 0 0 0 0 4.2535 -2.5232 -0.9921 H 0 0 0 0 0 0 1.4070 2.7923 -0.0189 H 0 0 0 0 0 0 -3.8236 2.2565 0.0166 H 0 0 0 0 0 0 -5.8548 0.7721 0.0341 H 0 0 0 0 0 0 -5.6025 -1.7008 0.0367 H 0 0 0 0 0 0 -3.3228 -2.7484 0.0220 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 12 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M END > ZINC02549646 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 54.5515 > 0.000161769 > 1 $$$$ ZINC03815833 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 6.2219 -1.5746 0.4201 C 0 0 0 0 0 0 5.7472 -0.3320 -0.0773 O 0 0 0 0 0 0 4.3928 -0.0878 -0.0277 C 0 0 0 0 0 0 3.9467 1.1425 -0.5462 C 0 0 0 0 0 0 2.5787 1.4767 -0.5373 C 0 0 0 0 0 0 1.6222 0.5835 -0.0069 C 0 0 0 0 0 0 2.0695 -0.6494 0.5131 C 0 0 0 0 0 0 3.4372 -0.9863 0.5051 C 0 0 0 0 0 0 0.2027 0.9287 0.0085 C 0 0 0 0 0 0 -0.9491 0.2052 0.0103 C 0 0 0 0 0 0 -2.0022 1.1062 0.0249 C 0 0 0 0 0 0 -1.6285 2.3723 0.0452 N 0 0 0 0 0 0 -0.2636 2.2449 0.0369 N 0 0 0 0 0 0 -3.2667 0.4160 0.0087 C 0 0 0 0 0 0 -4.5901 0.8832 0.0173 C 0 0 0 0 0 0 -5.6233 -0.0814 -0.0051 C 0 0 0 0 0 0 -5.3226 -1.4668 -0.0351 C 0 0 0 0 0 0 -3.9821 -1.9196 -0.0434 C 0 0 0 0 0 0 -2.9562 -0.9577 -0.0211 C 0 0 0 0 0 0 -1.4741 -1.1670 -0.0237 C 0 0 0 0 0 0 -0.8515 -2.2281 -0.0446 O 0 0 0 0 0 0 5.7960 -2.4139 -0.1315 H 0 0 0 0 0 0 7.3046 -1.6192 0.3026 H 0 0 0 0 0 0 6.0008 -1.6896 1.4820 H 0 0 0 0 0 0 4.6658 1.8347 -0.9597 H 0 0 0 0 0 0 2.2721 2.4229 -0.9567 H 0 0 0 0 0 0 1.3626 -1.3506 0.9307 H 0 0 0 0 0 0 3.7251 -1.9422 0.9149 H 0 0 0 0 0 0 0.3374 3.0580 0.0647 H 0 0 0 0 0 0 -4.8009 1.9428 0.0400 H 0 0 0 0 0 0 -6.6543 0.2421 0.0006 H 0 0 0 0 0 0 -6.1284 -2.1868 -0.0521 H 0 0 0 0 0 0 -3.7463 -2.9742 -0.0666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC03815833 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 53.0375 > 9.6825e-05 > 1 $$$$ ZINC01907301 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.7617 -3.5844 -1.3080 C 0 0 0 0 0 0 1.1580 -2.5481 -0.2929 C 0 0 0 0 0 0 2.4767 -2.2928 0.1943 C 0 0 0 0 0 0 2.4221 -1.2755 1.1059 C 0 0 0 0 0 0 1.0981 -0.9063 1.1867 N 0 0 0 0 0 0 0.3246 -1.6587 0.3294 C 0 0 0 0 0 0 -1.0851 -1.4439 0.2451 C 0 0 0 0 0 0 -1.8210 -0.3209 0.0901 C 0 0 0 0 0 0 -1.4429 1.0605 -0.1646 C 0 0 0 0 0 0 -2.4574 1.8469 -0.0883 N 0 0 0 0 0 0 -3.5259 1.0734 0.1620 N 0 0 0 0 0 0 -3.2508 -0.2228 0.2559 C 0 0 0 0 0 0 -4.0690 -1.1118 0.4693 O 0 0 0 0 0 0 -0.1202 1.6073 -0.5405 C 0 0 0 0 0 0 0.2651 2.8694 -0.0217 C 0 0 0 0 0 0 1.4758 3.4126 -0.2972 N 0 0 0 0 0 0 2.2882 2.6903 -1.1056 C 0 0 0 0 0 0 1.8950 1.4412 -1.6382 C 0 0 0 0 0 0 0.6867 0.8987 -1.3664 N 0 0 0 0 0 0 3.4764 -0.6063 1.9206 C 0 0 0 0 0 0 0.0850 -4.3120 -0.8599 H 0 0 0 0 0 0 1.6377 -4.1117 -1.6853 H 0 0 0 0 0 0 0.2540 -3.1110 -2.1486 H 0 0 0 0 0 0 3.3786 -2.8120 -0.0970 H 0 0 0 0 0 0 0.7334 -0.1990 1.8059 H 0 0 0 0 0 0 -1.6516 -2.3421 0.4518 H 0 0 0 0 0 0 -4.4469 1.4791 0.2386 H 0 0 0 0 0 0 -0.3790 3.4388 0.6332 H 0 0 0 0 0 0 3.2572 3.1106 -1.3317 H 0 0 0 0 0 0 2.5528 0.8763 -2.2823 H 0 0 0 0 0 0 3.4945 0.4669 1.7292 H 0 0 0 0 0 0 3.3029 -0.7616 2.9857 H 0 0 0 0 0 0 4.4627 -1.0050 1.6815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC01907301 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 45.0196 > 6.72447e-05 > 1 $$$$ ZINC03832396 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 4.0253 -1.2122 0.7694 C 0 0 0 0 0 0 5.4254 -1.3477 0.7419 C 0 0 0 0 0 0 6.2251 -0.5615 -0.0003 N 0 0 0 0 0 0 5.6476 0.3974 -0.7456 C 0 0 0 0 0 0 4.2576 0.6125 -0.7789 C 0 0 0 0 0 0 3.4119 -0.2100 -0.0076 C 0 0 0 0 0 0 1.9494 -0.0191 -0.0087 C 0 0 0 0 0 0 1.0440 -1.1137 0.0143 C 0 0 0 0 0 0 -0.2806 -1.0133 0.0152 N 0 0 0 0 0 0 -0.8028 0.2265 -0.0078 C 0 0 0 0 0 0 -2.0819 0.7347 -0.0107 C 0 0 0 0 0 0 -1.9147 2.1441 -0.0358 C 0 0 0 0 0 0 -0.6606 2.5369 -0.0483 N 0 0 0 0 0 0 0.0412 1.3617 -0.0303 N 0 0 0 0 0 0 1.3951 1.2432 -0.0312 C 0 0 0 0 0 0 -3.3614 0.0070 0.0101 C 0 0 0 0 0 0 -3.4819 -1.3160 -0.4598 C 0 0 0 0 0 0 -4.7362 -1.9509 -0.4201 C 0 0 0 0 0 0 -5.8497 -1.3551 0.0450 N 0 0 0 0 0 0 -5.7417 -0.0911 0.4930 C 0 0 0 0 0 0 -4.5319 0.6279 0.4940 C 0 0 0 0 0 0 3.4478 -1.8725 1.3992 H 0 0 0 0 0 0 5.9141 -2.1069 1.3345 H 0 0 0 0 0 0 6.3115 1.0124 -1.3350 H 0 0 0 0 0 0 3.8647 1.3947 -1.4110 H 0 0 0 0 0 0 1.4356 -2.1265 0.0250 H 0 0 0 0 0 0 -2.6998 2.8874 -0.0508 H 0 0 0 0 0 0 1.9698 2.1621 -0.0409 H 0 0 0 0 0 0 -2.6320 -1.8564 -0.8495 H 0 0 0 0 0 0 -4.8473 -2.9650 -0.7746 H 0 0 0 0 0 0 -6.6481 0.3642 0.8639 H 0 0 0 0 0 0 -4.5242 1.6361 0.8781 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 28 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC03832396 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -46.9777 > 0.000107135 > 1 $$$$ ZINC03832388 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.2060 -1.2088 1.4665 C 0 0 0 0 0 0 -3.9028 -0.7339 0.8514 C 0 0 0 0 0 0 -3.0132 0.0525 1.6121 C 0 0 0 0 0 0 -1.8008 0.5001 1.0533 C 0 0 0 0 0 0 -1.4634 0.1685 -0.2767 C 0 0 0 0 0 0 -2.3550 -0.6180 -1.0363 C 0 0 0 0 0 0 -3.5675 -1.0683 -0.4783 C 0 0 0 0 0 0 -4.4086 -1.8289 -1.2370 O 0 0 0 0 0 0 -0.3069 0.5774 -0.8363 N 0 0 0 0 0 0 0.8868 0.9354 -0.3034 C 0 0 0 0 0 0 1.9490 -0.0028 -0.2824 C 0 0 0 0 0 0 1.7863 -1.3159 -0.7751 C 0 0 0 0 0 0 2.8729 -2.1993 -0.7247 C 0 0 0 0 0 0 4.0716 -1.8437 -0.2296 N 0 0 0 0 0 0 4.2235 -0.5898 0.2445 C 0 0 0 0 0 0 3.2063 0.3872 0.2532 C 0 0 0 0 0 0 3.4283 1.6234 0.7463 N 0 0 0 0 0 0 2.4175 2.5168 0.7217 C 0 0 0 0 0 0 1.1366 2.2349 0.2093 C 0 0 0 0 0 0 0.1460 3.3040 0.2188 C 0 0 0 0 0 0 -0.6356 4.1574 0.2319 N 0 0 0 0 0 0 2.7094 -3.4562 -1.1914 F 0 0 0 0 0 0 -5.2524 -2.2982 1.4658 H 0 0 0 0 0 0 -5.3048 -0.8701 2.4982 H 0 0 0 0 0 0 -6.0554 -0.8202 0.9039 H 0 0 0 0 0 0 -3.2543 0.3204 2.6302 H 0 0 0 0 0 0 -1.1404 1.1006 1.6602 H 0 0 0 0 0 0 -2.1243 -0.8840 -2.0572 H 0 0 0 0 0 0 -5.2049 -2.0587 -0.7850 H 0 0 0 0 0 0 -0.1807 0.1477 -1.7418 H 0 0 0 0 0 0 0.8463 -1.6733 -1.1633 H 0 0 0 0 0 0 5.2013 -0.3517 0.6362 H 0 0 0 0 0 0 2.6481 3.4952 1.1199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 3 0 0 0 M END > ZINC03832388 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -22.6837 > 5.05295e-05 > 1 $$$$ ZINC01895097 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 8.7098 0.5159 0.8094 C 0 0 0 0 0 0 7.4274 -0.0849 0.7661 O 0 0 0 0 0 0 6.9712 -0.3065 -0.5595 C 0 0 0 0 0 0 5.5547 -0.8899 -0.5193 C 0 0 0 0 0 0 4.6308 0.1619 -0.2773 O 0 0 0 0 0 0 3.2880 -0.1412 -0.1850 C 0 0 0 0 0 0 2.7695 -1.4511 -0.3120 C 0 0 0 0 0 0 1.3913 -1.7064 -0.2085 C 0 0 0 0 0 0 0.5093 -0.6273 0.0243 C 0 0 0 0 0 0 1.0130 0.6866 0.1542 C 0 0 0 0 0 0 2.4027 0.9351 0.0484 C 0 0 0 0 0 0 2.9620 2.1898 0.1587 O 0 0 0 0 0 0 2.1152 3.2973 0.4258 C 0 0 0 0 0 0 -0.8596 -0.9497 0.1163 C 0 0 0 0 0 0 -1.2874 -2.2120 -0.0125 N 0 0 0 0 0 0 -0.3725 -3.1472 -0.2287 C 0 0 0 0 0 0 0.9356 -2.9616 -0.3345 N 0 0 0 0 0 0 -1.7890 0.0047 0.3249 N 0 0 0 0 0 0 -3.1283 0.0945 0.2209 C 0 0 0 0 0 0 -4.0033 -0.9272 0.6519 C 0 0 0 0 0 0 -5.3967 -0.7634 0.5255 C 0 0 0 0 0 0 -5.9207 0.4232 -0.0224 C 0 0 0 0 0 0 -5.0524 1.4495 -0.4397 C 0 0 0 0 0 0 -3.6609 1.2851 -0.3135 C 0 0 0 0 0 0 -2.8205 2.2778 -0.6986 F 0 0 0 0 0 0 -7.6269 0.6219 -0.1750 Cl 0 0 0 0 0 0 8.7042 1.4932 0.3248 H 0 0 0 0 0 0 9.0123 0.6583 1.8469 H 0 0 0 0 0 0 9.4581 -0.1121 0.3241 H 0 0 0 0 0 0 7.6419 -1.0140 -1.0491 H 0 0 0 0 0 0 6.9846 0.6152 -1.1437 H 0 0 0 0 0 0 5.4910 -1.6636 0.2474 H 0 0 0 0 0 0 5.3285 -1.3468 -1.4838 H 0 0 0 0 0 0 3.4065 -2.3003 -0.4878 H 0 0 0 0 0 0 0.3304 1.4984 0.3375 H 0 0 0 0 0 0 1.3903 3.4482 -0.3751 H 0 0 0 0 0 0 1.5906 3.1793 1.3749 H 0 0 0 0 0 0 2.7201 4.2014 0.4955 H 0 0 0 0 0 0 -0.7297 -4.1613 -0.3310 H 0 0 0 0 0 0 -1.3862 0.9223 0.2238 H 0 0 0 0 0 0 -3.6143 -1.8398 1.0792 H 0 0 0 0 0 0 -6.0635 -1.5487 0.8503 H 0 0 0 0 0 0 -5.4510 2.3632 -0.8533 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 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 M END > ZINC01895097 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -102.44 > 7.33609e-05 > 1 $$$$ ZINC03832397 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.0952 4.6644 -0.6135 C 0 0 0 0 0 0 -1.6048 3.2160 -0.6259 C 0 0 0 0 0 0 -2.6835 2.3790 -0.2365 O 0 0 0 0 0 0 -2.4707 1.0202 -0.1433 C 0 0 0 0 0 0 -1.2392 0.3983 -0.4559 C 0 0 0 0 0 0 -1.0733 -1.0001 -0.3284 C 0 0 0 0 0 0 -2.1698 -1.7959 0.0989 C 0 0 0 0 0 0 -3.3921 -1.1708 0.4028 C 0 0 0 0 0 0 -3.5567 0.2293 0.2898 C 0 0 0 0 0 0 -4.7350 0.8854 0.5808 O 0 0 0 0 0 0 -5.8507 0.1202 1.0095 C 0 0 0 0 0 0 -2.0789 -3.1346 0.2221 N 0 0 0 0 0 0 -0.9106 -3.7346 -0.0760 C 0 0 0 0 0 0 0.2360 -3.0435 -0.5051 C 0 0 0 0 0 0 0.1647 -1.6338 -0.6258 C 0 0 0 0 0 0 1.2432 -0.9095 -1.0204 N 0 0 0 0 0 0 2.1153 -0.1330 -0.3444 C 0 0 0 0 0 0 1.8444 0.3135 0.9677 C 0 0 0 0 0 0 2.7712 1.1257 1.6485 C 0 0 0 0 0 0 3.9810 1.5012 1.0291 C 0 0 0 0 0 0 4.2558 1.0550 -0.2817 C 0 0 0 0 0 0 3.3271 0.2423 -0.9614 C 0 0 0 0 0 0 5.4184 1.4043 -0.9047 O 0 0 0 0 0 0 4.9709 2.3769 1.7745 C 0 0 0 0 0 0 1.4390 -3.8160 -0.7933 C 0 0 0 0 0 0 2.3914 -4.4308 -1.0246 N 0 0 0 0 0 0 -1.3000 5.3495 -0.9071 H 0 0 0 0 0 0 -2.9279 4.7986 -1.3041 H 0 0 0 0 0 0 -2.4367 4.9506 0.3815 H 0 0 0 0 0 0 -0.7670 3.1069 0.0648 H 0 0 0 0 0 0 -1.2615 2.9542 -1.6279 H 0 0 0 0 0 0 -0.4026 0.9849 -0.7976 H 0 0 0 0 0 0 -4.1980 -1.8074 0.7255 H 0 0 0 0 0 0 -6.6937 0.7864 1.1921 H 0 0 0 0 0 0 -6.1571 -0.5982 0.2481 H 0 0 0 0 0 0 -5.6384 -0.4060 1.9411 H 0 0 0 0 0 0 -0.8954 -4.8099 0.0351 H 0 0 0 0 0 0 1.6620 -1.2729 -1.8660 H 0 0 0 0 0 0 0.9263 0.0409 1.4670 H 0 0 0 0 0 0 2.5442 1.4570 2.6511 H 0 0 0 0 0 0 3.5599 -0.0858 -1.9638 H 0 0 0 0 0 0 5.9855 1.9275 -0.3611 H 0 0 0 0 0 0 5.1458 3.3038 1.2276 H 0 0 0 0 0 0 4.6015 2.6382 2.7665 H 0 0 0 0 0 0 5.9211 1.8565 1.8974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 15 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 3 0 0 0 M END > ZINC03832397 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -3.15041 > 9.51416e-05 > 1 $$$$ ZINC03834189 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -8.0953 -0.7787 1.7511 C 0 0 0 0 0 0 -6.8850 -0.1091 1.4441 O 0 0 0 0 0 0 -6.7679 0.2053 0.0650 C 0 0 0 0 0 0 -5.4088 0.8654 -0.1932 C 0 0 0 0 0 0 -4.4080 -0.1431 -0.2405 O 0 0 0 0 0 0 -3.0952 0.2321 -0.4406 C 0 0 0 0 0 0 -2.6785 1.5752 -0.6089 C 0 0 0 0 0 0 -1.3256 1.9079 -0.8089 C 0 0 0 0 0 0 -0.3638 0.8642 -0.8450 C 0 0 0 0 0 0 -0.7705 -0.4786 -0.6745 C 0 0 0 0 0 0 -2.1335 -0.8017 -0.4725 C 0 0 0 0 0 0 -2.5940 -2.0908 -0.3028 O 0 0 0 0 0 0 -1.6518 -3.1524 -0.2645 C 0 0 0 0 0 0 0.9925 1.2224 -1.0462 C 0 0 0 0 0 0 1.2731 2.5978 -1.2004 C 0 0 0 0 0 0 0.3148 3.5478 -1.1545 N 0 0 0 0 0 0 -0.9625 3.2040 -0.9620 N 0 0 0 0 0 0 1.9772 0.2965 -1.1107 N 0 0 0 0 0 0 2.9011 -0.0717 -0.2064 C 0 0 0 0 0 0 3.6572 0.8746 0.5180 C 0 0 0 0 0 0 4.6149 0.4397 1.4553 C 0 0 0 0 0 0 4.8199 -0.9371 1.6699 C 0 0 0 0 0 0 4.0676 -1.8828 0.9478 C 0 0 0 0 0 0 3.1110 -1.4498 0.0118 C 0 0 0 0 0 0 2.3779 -2.3556 -0.6823 F 0 0 0 0 0 0 5.9931 -1.4642 2.8182 Cl 0 0 0 0 0 0 -8.1675 -1.7275 1.2177 H 0 0 0 0 0 0 -8.1351 -0.9913 2.8195 H 0 0 0 0 0 0 -8.9619 -0.1668 1.4976 H 0 0 0 0 0 0 -7.5656 0.8979 -0.2074 H 0 0 0 0 0 0 -6.8808 -0.6847 -0.5563 H 0 0 0 0 0 0 -5.4398 1.3818 -1.1538 H 0 0 0 0 0 0 -5.1994 1.6029 0.5832 H 0 0 0 0 0 0 -3.3860 2.3887 -0.5873 H 0 0 0 0 0 0 -0.0254 -1.2563 -0.6933 H 0 0 0 0 0 0 -1.1140 -3.2433 -1.2091 H 0 0 0 0 0 0 -0.9368 -3.0236 0.5493 H 0 0 0 0 0 0 -2.1775 -4.0918 -0.0942 H 0 0 0 0 0 0 2.2816 2.9456 -1.3702 H 0 0 0 0 0 0 1.6548 -0.5359 -1.5885 H 0 0 0 0 0 0 3.5167 1.9336 0.3644 H 0 0 0 0 0 0 5.1946 1.1629 2.0105 H 0 0 0 0 0 0 4.2221 -2.9385 1.1109 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 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 M END > ZINC03834189 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 40.004 > 0.000113325 > 1 $$$$ ZINC03834190 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.3892 -0.6562 -1.4396 C 0 0 0 0 0 0 7.1168 -0.0546 -1.2771 O 0 0 0 0 0 0 6.8913 0.4002 0.0484 C 0 0 0 0 0 0 5.4723 0.9685 0.1602 C 0 0 0 0 0 0 4.5532 -0.1077 0.2846 O 0 0 0 0 0 0 3.2081 0.1776 0.3959 C 0 0 0 0 0 0 2.6814 1.4903 0.3851 C 0 0 0 0 0 0 1.3004 1.7317 0.5009 C 0 0 0 0 0 0 0.4204 0.6247 0.6431 C 0 0 0 0 0 0 0.9383 -0.6901 0.6454 C 0 0 0 0 0 0 2.3292 -0.9205 0.5224 C 0 0 0 0 0 0 2.8951 -2.1774 0.5234 O 0 0 0 0 0 0 2.0406 -3.3099 0.4886 C 0 0 0 0 0 0 -0.9671 0.8776 0.7681 C 0 0 0 0 0 0 -1.4086 2.2098 0.7451 C 0 0 0 0 0 0 -0.4625 3.2345 0.5907 C 0 0 0 0 0 0 0.8586 3.0061 0.4817 N 0 0 0 0 0 0 -1.8637 -0.1169 0.9446 N 0 0 0 0 0 0 -3.0638 -0.3902 0.3961 C 0 0 0 0 0 0 -3.9965 -1.1331 1.1498 C 0 0 0 0 0 0 -5.2601 -1.4429 0.6109 C 0 0 0 0 0 0 -5.5964 -1.0163 -0.6873 C 0 0 0 0 0 0 -4.6684 -0.2822 -1.4484 C 0 0 0 0 0 0 -3.4045 0.0300 -0.9144 C 0 0 0 0 0 0 -2.5226 0.7213 -1.6765 F 0 0 0 0 0 0 -7.1444 -1.3972 -1.3445 Cl 0 0 0 0 0 0 9.1916 0.0465 -1.2112 H 0 0 0 0 0 0 8.4962 -1.5318 -0.7980 H 0 0 0 0 0 0 8.5110 -0.9812 -2.4729 H 0 0 0 0 0 0 7.6151 1.1832 0.2791 H 0 0 0 0 0 0 7.0354 -0.4023 0.7738 H 0 0 0 0 0 0 5.2476 1.5886 -0.7089 H 0 0 0 0 0 0 5.4085 1.5950 1.0510 H 0 0 0 0 0 0 3.3156 2.3534 0.2815 H 0 0 0 0 0 0 0.2550 -1.5169 0.7290 H 0 0 0 0 0 0 2.6463 -4.2131 0.4167 H 0 0 0 0 0 0 1.4435 -3.3859 1.3980 H 0 0 0 0 0 0 1.3805 -3.2863 -0.3797 H 0 0 0 0 0 0 -2.4561 2.4547 0.8366 H 0 0 0 0 0 0 -0.7743 4.2685 0.5650 H 0 0 0 0 0 0 -1.5346 -0.8287 1.5781 H 0 0 0 0 0 0 -3.7568 -1.4620 2.1503 H 0 0 0 0 0 0 -5.9741 -2.0069 1.1934 H 0 0 0 0 0 0 -4.9205 0.0408 -2.4468 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 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 M END > ZINC03834190 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -21.0254 > 8.25881e-05 > 1 $$$$ ZINC03834194 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -8.0627 -2.0223 0.3988 C 0 0 0 0 0 0 -7.0192 -1.0658 0.3403 O 0 0 0 0 0 0 -6.3533 -1.0584 -0.9132 C 0 0 0 0 0 0 -5.1924 -0.0585 -0.8703 C 0 0 0 0 0 0 -4.0912 -0.6597 -0.2039 O 0 0 0 0 0 0 -2.9234 0.0618 -0.0674 C 0 0 0 0 0 0 -2.7699 1.3965 -0.5111 C 0 0 0 0 0 0 -1.5576 2.0915 -0.3497 C 0 0 0 0 0 0 -0.4647 1.4297 0.2704 C 0 0 0 0 0 0 -0.6142 0.1011 0.7247 C 0 0 0 0 0 0 -1.8361 -0.5913 0.5540 C 0 0 0 0 0 0 -2.0368 -1.8921 0.9637 O 0 0 0 0 0 0 -0.9524 -2.5951 1.5506 C 0 0 0 0 0 0 0.7543 2.1347 0.4246 C 0 0 0 0 0 0 0.8227 3.4611 -0.0253 C 0 0 0 0 0 0 -0.3125 4.0291 -0.6259 C 0 0 0 0 0 0 -1.4707 3.3649 -0.7877 N 0 0 0 0 0 0 1.8496 1.5873 0.9902 N 0 0 0 0 0 0 2.8177 0.7921 0.4957 C 0 0 0 0 0 0 2.5865 -0.1000 -0.5756 C 0 0 0 0 0 0 3.6316 -0.9153 -1.0535 C 0 0 0 0 0 0 4.9112 -0.8399 -0.4654 C 0 0 0 0 0 0 5.1450 0.0503 0.5990 C 0 0 0 0 0 0 4.1008 0.8631 1.0766 C 0 0 0 0 0 0 4.3255 1.7230 2.1000 F 0 0 0 0 0 0 6.1918 -1.8394 -1.0519 Cl 0 0 0 0 0 0 3.4045 -1.7786 -2.0860 O 0 0 0 0 0 0 -8.5419 -1.9817 1.3770 H 0 0 0 0 0 0 -8.8238 -1.8250 -0.3572 H 0 0 0 0 0 0 -7.6793 -3.0335 0.2552 H 0 0 0 0 0 0 -7.0626 -0.7581 -1.6858 H 0 0 0 0 0 0 -5.9864 -2.0524 -1.1748 H 0 0 0 0 0 0 -4.8976 0.1897 -1.8909 H 0 0 0 0 0 0 -5.5079 0.8604 -0.3739 H 0 0 0 0 0 0 -3.5755 1.9313 -0.9832 H 0 0 0 0 0 0 0.2261 -0.3706 1.2056 H 0 0 0 0 0 0 -0.6272 -2.1229 2.4785 H 0 0 0 0 0 0 -1.2713 -3.6090 1.7919 H 0 0 0 0 0 0 -0.1071 -2.6700 0.8650 H 0 0 0 0 0 0 1.7274 4.0443 0.0650 H 0 0 0 0 0 0 -0.2887 5.0459 -0.9903 H 0 0 0 0 0 0 2.2293 2.1605 1.7346 H 0 0 0 0 0 0 1.6128 -0.1672 -1.0380 H 0 0 0 0 0 0 6.1231 0.1119 1.0508 H 0 0 0 0 0 0 4.1835 -2.2672 -2.3162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 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 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 18 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 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 27 45 1 0 0 0 M END > ZINC03834194 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -20.7841 > 6.83776e-05 > 1 $$$$ ZINC01895417 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -8.3157 -0.5455 1.8807 C 0 0 0 0 0 0 -7.0998 0.0719 1.4962 O 0 0 0 0 0 0 -7.0037 0.2653 0.0934 C 0 0 0 0 0 0 -5.6390 0.8762 -0.2443 C 0 0 0 0 0 0 -4.6556 -0.1501 -0.2204 O 0 0 0 0 0 0 -3.3406 0.1835 -0.4726 C 0 0 0 0 0 0 -2.9062 1.4987 -0.7681 C 0 0 0 0 0 0 -1.5518 1.7894 -1.0174 C 0 0 0 0 0 0 -0.6066 0.7310 -0.9723 C 0 0 0 0 0 0 -1.0311 -0.5840 -0.6750 C 0 0 0 0 0 0 -2.3955 -0.8648 -0.4252 C 0 0 0 0 0 0 -2.8731 -2.1255 -0.1331 O 0 0 0 0 0 0 -1.9479 -3.1965 -0.0192 C 0 0 0 0 0 0 0.7517 1.0469 -1.2247 C 0 0 0 0 0 0 1.0509 2.3982 -1.5065 C 0 0 0 0 0 0 0.1072 3.3635 -1.5352 N 0 0 0 0 0 0 -1.1720 3.0597 -1.2940 N 0 0 0 0 0 0 1.7195 0.1007 -1.2213 N 0 0 0 0 0 0 2.6680 -0.1901 -0.3117 C 0 0 0 0 0 0 3.4563 0.8086 0.3015 C 0 0 0 0 0 0 4.4374 0.4503 1.2477 C 0 0 0 0 0 0 4.6340 -0.9055 1.5833 C 0 0 0 0 0 0 3.8503 -1.9023 0.9732 C 0 0 0 0 0 0 2.8712 -1.5441 0.0287 C 0 0 0 0 0 0 2.1093 -2.5012 -0.5562 F 0 0 0 0 0 0 5.8363 -1.3429 2.7434 Cl 0 0 0 0 0 0 5.1976 1.4174 1.8387 O 0 0 0 0 0 0 -8.3387 -0.6656 2.9639 H 0 0 0 0 0 0 -9.1760 0.0593 1.5912 H 0 0 0 0 0 0 -8.4152 -1.5347 1.4316 H 0 0 0 0 0 0 -7.7948 0.9464 -0.2234 H 0 0 0 0 0 0 -7.1431 -0.6724 -0.4472 H 0 0 0 0 0 0 -5.6794 1.3077 -1.2455 H 0 0 0 0 0 0 -5.4033 1.6745 0.4613 H 0 0 0 0 0 0 -3.6007 2.3226 -0.8103 H 0 0 0 0 0 0 -0.2985 -1.3726 -0.6339 H 0 0 0 0 0 0 -1.4291 -3.3779 -0.9614 H 0 0 0 0 0 0 -1.2162 -3.0108 0.7684 H 0 0 0 0 0 0 -2.4857 -4.1082 0.2404 H 0 0 0 0 0 0 2.0614 2.7126 -1.7228 H 0 0 0 0 0 0 1.3732 -0.7668 -1.6119 H 0 0 0 0 0 0 3.3235 1.8510 0.0558 H 0 0 0 0 0 0 3.9975 -2.9405 1.2282 H 0 0 0 0 0 0 5.8182 1.0526 2.4556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 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 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 27 44 1 0 0 0 M END > ZINC01895417 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 43.9757 > 4.95485e-05 > 1 $$$$ ZINC01895146 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.9610 0.3753 0.9336 C 0 0 0 0 0 0 7.6703 -0.1980 0.8209 O 0 0 0 0 0 0 7.2417 -0.3213 -0.5264 C 0 0 0 0 0 0 5.8157 -0.8817 -0.5577 C 0 0 0 0 0 0 4.9030 0.1667 -0.2638 O 0 0 0 0 0 0 3.5540 -0.1195 -0.2205 C 0 0 0 0 0 0 3.0182 -1.4079 -0.4524 C 0 0 0 0 0 0 1.6343 -1.6468 -0.3954 C 0 0 0 0 0 0 0.7645 -0.5719 -0.1041 C 0 0 0 0 0 0 1.2854 0.7202 0.1320 C 0 0 0 0 0 0 2.6807 0.9519 0.0731 C 0 0 0 0 0 0 3.2569 2.1856 0.2862 O 0 0 0 0 0 0 2.4234 3.2815 0.6310 C 0 0 0 0 0 0 -0.6107 -0.8768 -0.0643 C 0 0 0 0 0 0 -1.0550 -2.1186 -0.2922 N 0 0 0 0 0 0 -0.1509 -3.0525 -0.5539 C 0 0 0 0 0 0 1.1621 -2.8819 -0.6204 N 0 0 0 0 0 0 -1.5313 0.0751 0.1900 N 0 0 0 0 0 0 -2.8745 0.1675 0.1195 C 0 0 0 0 0 0 -3.7440 -0.8666 0.5371 C 0 0 0 0 0 0 -5.1403 -0.6972 0.4475 C 0 0 0 0 0 0 -5.6732 0.5086 -0.0532 C 0 0 0 0 0 0 -4.8112 1.5450 -0.4564 C 0 0 0 0 0 0 -3.4179 1.3744 -0.3646 C 0 0 0 0 0 0 -2.5858 2.3789 -0.7356 F 0 0 0 0 0 0 -7.3842 0.7179 -0.1635 Cl 0 0 0 0 0 0 -5.9784 -1.6975 0.8487 O 0 0 0 0 0 0 8.9829 1.3831 0.5165 H 0 0 0 0 0 0 9.2414 0.4419 1.9849 H 0 0 0 0 0 0 9.7101 -0.2318 0.4237 H 0 0 0 0 0 0 7.9125 -1.0054 -1.0482 H 0 0 0 0 0 0 7.2832 0.6376 -1.0459 H 0 0 0 0 0 0 5.7222 -1.7051 0.1520 H 0 0 0 0 0 0 5.6048 -1.2671 -1.5563 H 0 0 0 0 0 0 3.6454 -2.2531 -0.6761 H 0 0 0 0 0 0 0.6113 1.5272 0.3617 H 0 0 0 0 0 0 1.8817 3.0950 1.5592 H 0 0 0 0 0 0 3.0412 4.1664 0.7837 H 0 0 0 0 0 0 1.7141 3.5098 -0.1656 H 0 0 0 0 0 0 -0.5220 -4.0505 -0.7355 H 0 0 0 0 0 0 -1.1235 0.9937 0.1232 H 0 0 0 0 0 0 -3.3477 -1.7931 0.9259 H 0 0 0 0 0 0 -5.2157 2.4720 -0.8325 H 0 0 0 0 0 0 -6.8888 -1.4639 0.7275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 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 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 27 44 1 0 0 0 M END > ZINC01895146 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -98.2049 > 5.20663e-05 > 1 $$$$ ZINC03832402 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 5.3403 0.6462 -0.7511 C 0 0 0 0 0 0 4.4485 1.6329 0.0293 C 0 0 0 0 0 0 4.9969 3.0580 -0.1595 C 0 0 0 0 0 0 4.4865 1.2773 1.5293 C 0 0 0 0 0 0 2.9965 1.5856 -0.5011 C 0 0 0 0 0 0 2.4117 0.2609 -0.3554 N 0 0 0 0 0 0 1.1768 -0.0662 -0.7527 C 0 0 0 0 0 0 0.4075 0.7492 -1.2632 O 0 0 0 0 0 0 0.7636 -1.4927 -0.4721 C 0 0 0 0 0 0 1.7194 -2.5223 -0.6561 C 0 0 0 0 0 0 1.3949 -3.8692 -0.4130 C 0 0 0 0 0 0 0.1006 -4.2084 0.0132 C 0 0 0 0 0 0 -0.8678 -3.2036 0.1851 C 0 0 0 0 0 0 -0.5578 -1.8455 -0.0602 C 0 0 0 0 0 0 -1.5150 -0.9092 0.1037 N 0 0 0 0 0 0 -2.9278 -1.0775 0.3884 C 0 0 0 0 0 0 -3.6754 0.2392 0.3314 C 0 0 0 0 0 0 -4.6872 0.5319 1.2610 C 0 0 0 0 0 0 -5.3411 1.7730 1.1738 C 0 0 0 0 0 0 -5.0478 2.6979 0.2402 N 0 0 0 0 0 0 -4.0767 2.4135 -0.6491 C 0 0 0 0 0 0 -3.3638 1.2032 -0.6471 C 0 0 0 0 0 0 5.3169 0.8538 -1.8217 H 0 0 0 0 0 0 6.3804 0.7132 -0.4297 H 0 0 0 0 0 0 5.0285 -0.3891 -0.6130 H 0 0 0 0 0 0 4.3983 3.7908 0.3832 H 0 0 0 0 0 0 6.0227 3.1441 0.2011 H 0 0 0 0 0 0 4.9953 3.3502 -1.2105 H 0 0 0 0 0 0 4.1552 0.2565 1.7203 H 0 0 0 0 0 0 5.4959 1.3671 1.9325 H 0 0 0 0 0 0 3.8447 1.9416 2.1096 H 0 0 0 0 0 0 2.9658 1.8714 -1.5547 H 0 0 0 0 0 0 2.3719 2.3063 0.0310 H 0 0 0 0 0 0 2.9593 -0.4454 0.1076 H 0 0 0 0 0 0 2.7154 -2.2864 -1.0014 H 0 0 0 0 0 0 2.1362 -4.6421 -0.5585 H 0 0 0 0 0 0 -0.1550 -5.2409 0.2014 H 0 0 0 0 0 0 -1.8555 -3.4970 0.5068 H 0 0 0 0 0 0 -1.2722 0.0288 -0.2073 H 0 0 0 0 0 0 -3.3706 -1.7617 -0.3367 H 0 0 0 0 0 0 -3.0459 -1.5240 1.3766 H 0 0 0 0 0 0 -4.9590 -0.1723 2.0329 H 0 0 0 0 0 0 -6.1220 2.0300 1.8743 H 0 0 0 0 0 0 -3.8634 3.1730 -1.3867 H 0 0 0 0 0 0 -2.5992 1.0273 -1.3908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 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 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 M END > ZINC03832402 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -34.7276 > 0.00010321 > 1 $$$$ ZINC00026943 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 7.7240 0.0731 0.8287 C 0 0 0 0 0 0 6.8798 0.7920 -0.0584 O 0 0 0 0 0 0 5.5262 0.5418 -0.0131 C 0 0 0 0 0 0 4.7119 1.2699 -0.9002 C 0 0 0 0 0 0 3.3174 1.0797 -0.9224 C 0 0 0 0 0 0 2.7001 0.1523 -0.0553 C 0 0 0 0 0 0 3.5181 -0.5791 0.8337 C 0 0 0 0 0 0 4.9135 -0.3898 0.8591 C 0 0 0 0 0 0 1.2410 -0.0495 -0.0787 C 0 0 0 0 0 0 0.3360 1.0424 -0.1653 C 0 0 0 0 0 0 -0.9872 0.9405 -0.1930 N 0 0 0 0 0 0 -1.5039 -0.2999 -0.1323 C 0 0 0 0 0 0 -2.7836 -0.8000 -0.1346 C 0 0 0 0 0 0 -2.6234 -2.2088 -0.0474 C 0 0 0 0 0 0 -1.3715 -2.6047 0.0077 N 0 0 0 0 0 0 -0.6642 -1.4332 -0.0442 N 0 0 0 0 0 0 0.6891 -1.3127 -0.0184 C 0 0 0 0 0 0 -4.0465 -0.0572 -0.2099 C 0 0 0 0 0 0 -5.3104 -0.7301 -0.2092 C 0 0 0 0 0 0 -6.3804 0.1213 -0.2849 C 0 0 0 0 0 0 -5.8778 1.7828 -0.3600 S 0 0 0 0 0 0 -4.2058 1.3046 -0.2876 C 0 0 0 0 0 0 8.7572 0.3824 0.6717 H 0 0 0 0 0 0 7.4736 0.2774 1.8706 H 0 0 0 0 0 0 7.6705 -1.0012 0.6471 H 0 0 0 0 0 0 5.1660 1.9820 -1.5736 H 0 0 0 0 0 0 2.7275 1.6501 -1.6250 H 0 0 0 0 0 0 3.0791 -1.2892 1.5191 H 0 0 0 0 0 0 5.4917 -0.9711 1.5603 H 0 0 0 0 0 0 0.7265 2.0549 -0.2066 H 0 0 0 0 0 0 -3.4071 -2.9527 -0.0229 H 0 0 0 0 0 0 1.2619 -2.2307 0.0405 H 0 0 0 0 0 0 -5.4061 -1.8040 -0.1545 H 0 0 0 0 0 0 -7.4323 -0.1233 -0.3014 H 0 0 0 0 0 0 -3.4359 2.0644 -0.3068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 M END > ZINC00026943 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -1.79601 > 0.000120959 > 1 $$$$ ZINC03832412 3D Structure written by MMmdl. 34 38 0 0 1 0 999 V2000 5.4238 1.1188 0.0001 C 0 0 0 0 0 0 4.2648 0.1434 -0.0037 C 0 0 0 0 0 0 4.5138 -1.2457 -0.0032 C 0 0 0 0 0 0 3.4446 -2.1613 -0.0034 C 0 0 0 0 0 0 2.1219 -1.6842 -0.0029 C 0 0 0 0 0 0 1.8512 -0.2733 -0.0018 C 0 0 0 0 0 0 2.9398 0.6307 -0.0009 C 0 0 0 0 0 0 0.4772 -0.0629 -0.0009 C 0 0 0 0 0 0 -0.3525 1.0827 -0.0000 C 0 0 0 0 0 0 -1.7237 0.9317 0.0012 C 0 0 0 0 0 0 -2.3353 -0.3367 0.0013 C 0 0 0 0 0 0 -3.7332 -0.5381 0.0024 C 0 0 0 0 0 0 -4.2993 -1.7615 0.0023 N 0 0 0 0 0 0 -3.4893 -2.8365 0.0011 C 0 0 0 0 0 0 -2.0858 -2.7480 -0.0001 C 0 0 0 0 0 0 -1.4835 -1.4732 -0.0000 C 0 0 0 0 0 0 -0.0641 -1.3441 -0.0012 C 0 0 0 0 0 0 0.8805 -2.3604 -0.0026 N 0 0 0 0 0 0 -2.3213 2.2903 0.0018 C 0 0 0 0 0 0 -3.5156 2.5698 0.0031 O 0 0 0 0 0 0 -1.2891 3.1438 0.0006 N 0 0 0 0 0 0 -0.0846 2.5520 -0.0008 C 0 0 0 0 0 0 0.9952 3.1309 -0.0029 O 0 0 0 0 0 0 5.6854 1.3869 1.0239 H 0 0 0 0 0 0 6.3025 0.6852 -0.4781 H 0 0 0 0 0 0 5.1648 2.0312 -0.5381 H 0 0 0 0 0 0 5.5290 -1.6152 -0.0018 H 0 0 0 0 0 0 3.6438 -3.2226 -0.0033 H 0 0 0 0 0 0 2.7913 1.6941 0.0026 H 0 0 0 0 0 0 -4.4309 0.2842 0.0034 H 0 0 0 0 0 0 -3.9752 -3.8010 0.0011 H 0 0 0 0 0 0 -1.5004 -3.6536 -0.0010 H 0 0 0 0 0 0 0.7114 -3.3541 -0.0030 H 0 0 0 0 0 0 -1.4040 4.1405 0.0004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 M END > ZINC03832412 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > -9.81202 > 0.000118928 > 1 $$$$ ZINC03832387 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -5.8264 1.4996 1.4248 C 0 0 0 0 0 0 -4.4962 1.0432 0.8552 C 0 0 0 0 0 0 -3.5795 0.3564 1.6774 C 0 0 0 0 0 0 -2.3424 -0.0741 1.1612 C 0 0 0 0 0 0 -2.0079 0.1709 -0.1888 C 0 0 0 0 0 0 -2.9240 0.8648 -1.0072 C 0 0 0 0 0 0 -4.1618 1.2979 -0.4923 C 0 0 0 0 0 0 -5.0289 1.9637 -1.3089 O 0 0 0 0 0 0 -0.8289 -0.2217 -0.7130 N 0 0 0 0 0 0 0.2436 -0.8871 -0.2310 C 0 0 0 0 0 0 0.2291 -2.2131 0.2658 C 0 0 0 0 0 0 1.4487 -2.7570 0.7274 C 0 0 0 0 0 0 2.6436 -2.1156 0.7274 N 0 0 0 0 0 0 2.6601 -0.8715 0.2380 C 0 0 0 0 0 0 1.4836 -0.2369 -0.2494 C 0 0 0 0 0 0 1.7734 1.0350 -0.7023 O 0 0 0 0 0 0 3.1229 1.2551 -0.5172 C 0 0 0 0 0 0 3.7276 0.1030 0.0648 C 0 0 0 0 0 0 5.1168 0.1632 0.3203 C 0 0 0 0 0 0 5.8601 1.3225 0.0074 C 0 0 0 0 0 0 5.2283 2.4458 -0.5681 C 0 0 0 0 0 0 3.8457 2.4166 -0.8352 C 0 0 0 0 0 0 -0.9612 -3.0518 0.3028 C 0 0 0 0 0 0 -1.9037 -3.7232 0.3374 N 0 0 0 0 0 0 -6.6507 1.0307 0.8866 H 0 0 0 0 0 0 -5.9198 1.2329 2.4779 H 0 0 0 0 0 0 -5.9239 2.5825 1.3435 H 0 0 0 0 0 0 -3.8179 0.1536 2.7111 H 0 0 0 0 0 0 -1.6593 -0.5917 1.8178 H 0 0 0 0 0 0 -2.6927 1.0657 -2.0429 H 0 0 0 0 0 0 -5.8433 2.1772 -0.8823 H 0 0 0 0 0 0 -0.5553 0.3822 -1.4759 H 0 0 0 0 0 0 1.4772 -3.7659 1.1139 H 0 0 0 0 0 0 5.6053 -0.6939 0.7606 H 0 0 0 0 0 0 6.9213 1.3490 0.2105 H 0 0 0 0 0 0 5.8049 3.3287 -0.8041 H 0 0 0 0 0 0 3.3477 3.2681 -1.2750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 24 3 0 0 0 M END > ZINC03832387 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 2.72255 > 0.000182321 > 1 $$$$ ZINC03832404 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.4628 4.4449 -0.0783 C 0 0 0 0 0 0 -1.4347 3.3293 0.0500 C 0 0 0 0 0 0 -0.2638 3.6140 0.2859 O 0 0 0 0 0 0 -1.9042 2.0802 -0.0963 N 0 0 0 0 0 0 -1.2039 0.9186 -0.0512 C 0 0 0 0 0 0 -1.6330 -0.3889 -0.0479 C 0 0 0 0 0 0 -0.5055 -1.2030 -0.0490 N 0 0 0 0 0 0 0.5433 -0.3758 -0.0331 C 0 0 0 0 0 0 0.1670 0.9283 -0.0402 O 0 0 0 0 0 0 1.9707 -0.7035 -0.0181 C 0 0 0 0 0 0 2.9147 0.3473 -0.0106 C 0 0 0 0 0 0 4.2994 0.0912 0.0018 C 0 0 0 0 0 0 4.7466 -1.2518 0.0074 C 0 0 0 0 0 0 3.8174 -2.3080 0.0012 C 0 0 0 0 0 0 2.4354 -2.0445 -0.0110 C 0 0 0 0 0 0 1.5799 -3.1104 -0.0150 O 0 0 0 0 0 0 5.1347 1.1861 0.0073 O 0 0 0 0 0 0 6.5367 0.9614 0.0304 C 0 0 0 0 0 0 -2.9812 -0.9618 -0.0479 C 0 0 0 0 0 0 -3.2422 -2.2121 -0.6435 C 0 0 0 0 0 0 -4.5567 -2.7130 -0.6364 C 0 0 0 0 0 0 -5.5657 -1.9454 -0.0317 C 0 0 0 0 0 0 -5.3311 -0.7499 0.5423 N 0 0 0 0 0 0 -4.0674 -0.2831 0.5405 C 0 0 0 0 0 0 -3.2356 4.3451 0.6838 H 0 0 0 0 0 0 -1.9841 5.4163 0.0503 H 0 0 0 0 0 0 -2.9300 4.4259 -1.0627 H 0 0 0 0 0 0 -2.8932 1.9964 -0.2647 H 0 0 0 0 0 0 2.5784 1.3749 -0.0136 H 0 0 0 0 0 0 5.7964 -1.5006 0.0168 H 0 0 0 0 0 0 4.1672 -3.3301 0.0064 H 0 0 0 0 0 0 0.6702 -2.8233 -0.0078 H 0 0 0 0 0 0 6.8388 0.4181 0.9267 H 0 0 0 0 0 0 7.0542 1.9206 0.0369 H 0 0 0 0 0 0 6.8675 0.4147 -0.8537 H 0 0 0 0 0 0 -2.4477 -2.7794 -1.1066 H 0 0 0 0 0 0 -4.7882 -3.6676 -1.0857 H 0 0 0 0 0 0 -6.5862 -2.2984 -0.0104 H 0 0 0 0 0 0 -3.9270 0.6721 1.0238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 17 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 32 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 M END > ZINC03832404 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -26.1953 > 5.72658e-05 > 1 $$$$ ZINC00008981 3D Structure written by MMmdl. 37 42 0 0 1 0 999 V2000 5.2252 1.5855 -0.0007 C 0 0 0 0 0 0 4.2645 2.6239 -0.0007 C 0 0 0 0 0 0 2.8837 2.3264 -0.0005 C 0 0 0 0 0 0 2.4852 0.9763 -0.0002 C 0 0 0 0 0 0 3.4416 -0.0490 -0.0002 C 0 0 0 0 0 0 4.8189 0.2336 -0.0004 C 0 0 0 0 0 0 2.7988 -1.4254 0.0001 C 0 0 0 0 0 0 1.3346 -1.0300 0.0002 C 0 0 0 0 0 0 1.1583 0.3645 0.0000 C 0 0 0 0 0 0 -0.1479 0.9168 0.0001 C 0 0 0 0 0 0 -1.2583 0.0708 0.0004 C 0 0 0 0 0 0 -2.3565 0.9400 0.0004 C 0 0 0 0 0 0 -3.7469 0.6802 0.0006 C 0 0 0 0 0 0 -4.6609 1.7558 0.0006 C 0 0 0 0 0 0 -4.2069 3.0925 0.0003 C 0 0 0 0 0 0 -2.8269 3.3751 0.0001 C 0 0 0 0 0 0 -1.9152 2.3061 0.0002 C 0 0 0 0 0 0 -0.5192 2.2024 -0.0000 N 0 0 0 0 0 0 -1.0771 -1.3350 0.0006 C 0 0 0 0 0 0 0.2009 -1.8613 0.0005 C 0 0 0 0 0 0 0.0842 -3.3372 0.0007 C 0 0 0 0 0 0 1.0105 -4.1435 0.0007 O 0 0 0 0 0 0 -1.2330 -3.5943 0.0010 N 0 0 0 0 0 0 -2.0113 -2.4971 0.0009 C 0 0 0 0 0 0 -3.2373 -2.4829 0.0010 O 0 0 0 0 0 0 6.2781 1.8285 -0.0008 H 0 0 0 0 0 0 4.5908 3.6538 -0.0009 H 0 0 0 0 0 0 2.1578 3.1235 -0.0005 H 0 0 0 0 0 0 5.5484 -0.5634 -0.0004 H 0 0 0 0 0 0 3.0609 -1.9920 0.8940 H 0 0 0 0 0 0 3.0606 -1.9923 -0.8937 H 0 0 0 0 0 0 -4.1357 -0.3224 0.0008 H 0 0 0 0 0 0 -5.7216 1.5509 0.0007 H 0 0 0 0 0 0 -4.9217 3.9025 0.0003 H 0 0 0 0 0 0 -2.4787 4.3974 -0.0001 H 0 0 0 0 0 0 0.1734 2.9340 -0.0002 H 0 0 0 0 0 0 -1.6077 -4.5245 0.0011 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 9 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 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 20 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 19 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 M END > ZINC00008981 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 38.287 > 0.00011521 > 1 $$$$ ZINC01493965 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 4.7253 -0.7463 0.7402 C 0 0 0 0 0 0 5.8946 0.0316 0.6326 C 0 0 0 0 0 0 5.9632 1.0764 -0.3080 C 0 0 0 0 0 0 4.8624 1.3420 -1.1432 C 0 0 0 0 0 0 3.6930 0.5647 -1.0365 C 0 0 0 0 0 0 3.6151 -0.4794 -0.0883 C 0 0 0 0 0 0 2.5171 -1.2499 0.0226 N 0 0 0 0 0 0 1.1920 -1.0190 0.0414 C 0 0 0 0 0 0 0.2682 -2.0776 0.2612 C 0 0 0 0 0 0 0.4481 -3.5017 0.4806 C 0 0 0 0 0 0 -0.7536 -4.1470 0.6502 C 0 0 0 0 0 0 -2.1420 -3.1044 0.5553 S 0 0 0 0 0 0 -1.1113 -1.7086 0.2729 C 0 0 0 0 0 0 -1.4787 -0.3678 0.0726 C 0 0 0 0 0 0 -0.5363 0.5811 -0.1307 N 0 0 0 0 0 0 0.7572 0.2539 -0.1414 N 0 0 0 0 0 0 -2.8068 -0.0082 0.0828 O 0 0 0 0 0 0 -3.1232 1.3654 -0.1175 C 0 0 0 0 0 0 -4.6186 1.6171 -0.0763 C 0 0 0 0 0 0 -5.5014 0.6907 0.5123 C 0 0 0 0 0 0 -6.8749 0.9846 0.5302 C 0 0 0 0 0 0 -7.3921 2.1160 0.0150 N 0 0 0 0 0 0 -6.5465 3.0034 -0.5416 C 0 0 0 0 0 0 -5.1572 2.8026 -0.6097 C 0 0 0 0 0 0 7.3962 2.0264 -0.4385 Cl 0 0 0 0 0 0 4.6908 -1.5404 1.4713 H 0 0 0 0 0 0 6.7406 -0.1705 1.2723 H 0 0 0 0 0 0 4.9140 2.1423 -1.8661 H 0 0 0 0 0 0 2.8576 0.7789 -1.6875 H 0 0 0 0 0 0 2.7216 -2.1816 0.3401 H 0 0 0 0 0 0 1.4131 -3.9861 0.5032 H 0 0 0 0 0 0 -0.9102 -5.2024 0.8273 H 0 0 0 0 0 0 -2.7428 1.6985 -1.0849 H 0 0 0 0 0 0 -2.6561 1.9779 0.6557 H 0 0 0 0 0 0 -5.1398 -0.2317 0.9427 H 0 0 0 0 0 0 -7.5772 0.2932 0.9721 H 0 0 0 0 0 0 -6.9903 3.9022 -0.9438 H 0 0 0 0 0 0 -4.5231 3.5489 -1.0653 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 25 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 8 1 0 0 0 7 30 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC01493965 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > -28.436 > 0.000156279 > 1 $$$$ ZINC03832389 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -1.7772 3.7497 0.6281 C 0 0 0 0 0 0 -0.6008 2.9874 0.5264 C 0 0 0 0 0 0 -0.6577 1.7015 -0.0516 C 0 0 0 0 0 0 -1.9136 1.2288 -0.5168 C 0 0 0 0 0 0 -1.9165 -0.0638 -1.0931 C 0 0 0 0 0 0 -0.7991 -0.8165 -1.2234 N 0 0 0 0 0 0 0.3737 -0.3583 -0.7824 N 0 0 0 0 0 0 0.4741 0.8589 -0.2012 C 0 0 0 0 0 0 1.6986 1.2307 0.2302 N 0 0 0 0 0 0 2.9259 0.6786 0.1787 C 0 0 0 0 0 0 3.7545 0.7414 1.3188 C 0 0 0 0 0 0 5.0507 0.1912 1.2850 C 0 0 0 0 0 0 5.5282 -0.4189 0.1100 C 0 0 0 0 0 0 4.7096 -0.4774 -1.0329 C 0 0 0 0 0 0 3.4138 0.0727 -1.0003 C 0 0 0 0 0 0 7.1161 -1.0900 0.0710 Cl 0 0 0 0 0 0 -3.1974 -0.6974 -1.6099 C 0 0 0 0 0 0 -4.0174 -1.3458 -0.5075 C 0 0 0 0 0 0 -5.1449 -0.7007 0.0363 C 0 0 0 0 0 0 -5.8698 -1.3460 1.0529 C 0 0 0 0 0 0 -5.5425 -2.5608 1.5324 N 0 0 0 0 0 0 -4.4653 -3.1787 1.0115 C 0 0 0 0 0 0 -3.6758 -2.6167 -0.0066 C 0 0 0 0 0 0 -3.0399 1.9795 -0.4194 N 0 0 0 0 0 0 -2.9723 3.2006 0.1415 C 0 0 0 0 0 0 -1.7667 4.7367 1.0667 H 0 0 0 0 0 0 0.3294 3.3978 0.8891 H 0 0 0 0 0 0 1.6562 1.9931 0.8828 H 0 0 0 0 0 0 3.4046 1.2001 2.2317 H 0 0 0 0 0 0 5.6805 0.2343 2.1611 H 0 0 0 0 0 0 5.0745 -0.9452 -1.9351 H 0 0 0 0 0 0 2.7967 0.0214 -1.8858 H 0 0 0 0 0 0 -2.9552 -1.4486 -2.3622 H 0 0 0 0 0 0 -3.7941 0.0580 -2.1216 H 0 0 0 0 0 0 -5.4441 0.2805 -0.3041 H 0 0 0 0 0 0 -6.7351 -0.8729 1.4933 H 0 0 0 0 0 0 -4.2248 -4.1499 1.4183 H 0 0 0 0 0 0 -2.8158 -3.1520 -0.3844 H 0 0 0 0 0 0 -3.8966 3.7562 0.1994 H 0 0 0 0 0 0 1 25 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 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 2 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 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 30 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 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 M END > ZINC03832389 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > -33.2456 > 8.43967e-05 > 1 $$$$ ZINC00007460 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 2.9585 3.0314 0.7241 C 0 0 0 0 0 0 1.7195 3.4684 1.2285 C 0 0 0 0 0 0 0.5470 2.7359 0.9570 C 0 0 0 0 0 0 0.6110 1.5546 0.1740 C 0 0 0 0 0 0 1.8615 1.1103 -0.3280 C 0 0 0 0 0 0 3.0332 1.8580 -0.0516 C 0 0 0 0 0 0 1.8619 -0.0839 -1.0932 C 0 0 0 0 0 0 0.7280 -0.7779 -1.3479 N 0 0 0 0 0 0 -0.4474 -0.3538 -0.8780 N 0 0 0 0 0 0 -0.5338 0.7750 -0.1368 C 0 0 0 0 0 0 -1.7589 1.1539 0.2834 N 0 0 0 0 0 0 -3.0074 0.6707 0.1446 C 0 0 0 0 0 0 -4.0643 1.5674 -0.1174 C 0 0 0 0 0 0 -5.3836 1.0909 -0.2465 C 0 0 0 0 0 0 -5.6543 -0.2833 -0.1082 C 0 0 0 0 0 0 -4.6054 -1.1817 0.1613 C 0 0 0 0 0 0 -3.2864 -0.7060 0.2909 C 0 0 0 0 0 0 -7.2706 -0.8636 -0.2654 Cl 0 0 0 0 0 0 3.1272 -0.6804 -1.6972 C 0 0 0 0 0 0 4.0955 -1.2462 -0.6686 C 0 0 0 0 0 0 3.6595 -2.1429 0.3257 C 0 0 0 0 0 0 4.5931 -2.6365 1.2528 C 0 0 0 0 0 0 5.8956 -2.2953 1.2344 N 0 0 0 0 0 0 6.3162 -1.4470 0.2783 C 0 0 0 0 0 0 5.4604 -0.8954 -0.6921 C 0 0 0 0 0 0 3.8554 3.5954 0.9412 H 0 0 0 0 0 0 1.6724 4.3653 1.8310 H 0 0 0 0 0 0 -0.3859 3.0812 1.3708 H 0 0 0 0 0 0 3.9983 1.5382 -0.4122 H 0 0 0 0 0 0 -1.7356 2.1047 0.6046 H 0 0 0 0 0 0 -3.8756 2.6244 -0.2320 H 0 0 0 0 0 0 -6.1899 1.7784 -0.4536 H 0 0 0 0 0 0 -4.8110 -2.2363 0.2679 H 0 0 0 0 0 0 -2.4904 -1.4065 0.4994 H 0 0 0 0 0 0 3.6180 0.0839 -2.2995 H 0 0 0 0 0 0 2.8631 -1.4818 -2.3888 H 0 0 0 0 0 0 2.6239 -2.4501 0.3840 H 0 0 0 0 0 0 4.2859 -3.3225 2.0284 H 0 0 0 0 0 0 7.3671 -1.1981 0.2864 H 0 0 0 0 0 0 5.8592 -0.2235 -1.4376 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 10 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 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00007460 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > -3.05673 > 8.90548e-05 > 1 $$$$ ZINC03832385 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.3820 -0.6865 0.3570 C 0 0 0 0 0 0 -4.7233 -1.1121 0.3041 C 0 0 0 0 0 0 -5.7362 -0.2040 -0.0558 C 0 0 0 0 0 0 -5.4072 1.1299 -0.3611 C 0 0 0 0 0 0 -4.0657 1.5563 -0.3088 C 0 0 0 0 0 0 -3.0449 0.6487 0.0434 C 0 0 0 0 0 0 -1.7736 1.0861 0.1055 N 0 0 0 0 0 0 -0.5751 0.6009 -0.2809 C 0 0 0 0 0 0 0.6123 1.3455 -0.0645 C 0 0 0 0 0 0 0.6173 2.6020 0.5923 C 0 0 0 0 0 0 1.8266 3.2944 0.7718 C 0 0 0 0 0 0 3.0352 2.7478 0.2988 C 0 0 0 0 0 0 3.0408 1.4983 -0.3485 C 0 0 0 0 0 0 1.8300 0.7865 -0.5303 C 0 0 0 0 0 0 1.7581 -0.4800 -1.1645 C 0 0 0 0 0 0 0.5865 -1.1369 -1.3311 N 0 0 0 0 0 0 -0.5578 -0.6036 -0.8973 N 0 0 0 0 0 0 2.9818 -1.2019 -1.7153 C 0 0 0 0 0 0 3.9403 -1.6984 -0.6428 C 0 0 0 0 0 0 3.4799 -2.4574 0.4503 C 0 0 0 0 0 0 4.4054 -2.8912 1.4147 C 0 0 0 0 0 0 5.7220 -2.6182 1.3424 N 0 0 0 0 0 0 6.1655 -1.9024 0.2929 C 0 0 0 0 0 0 5.3197 -1.4197 -0.7219 C 0 0 0 0 0 0 1.8264 4.4761 1.3952 N 0 0 0 0 0 0 -7.3795 -0.7229 -0.1192 Cl 0 0 0 0 0 0 -2.6140 -1.3936 0.6358 H 0 0 0 0 0 0 -4.9736 -2.1358 0.5387 H 0 0 0 0 0 0 -6.1860 1.8248 -0.6375 H 0 0 0 0 0 0 -3.8323 2.5823 -0.5518 H 0 0 0 0 0 0 -1.7048 2.0673 0.3069 H 0 0 0 0 0 0 -0.2981 3.0246 0.9683 H 0 0 0 0 0 0 3.9669 3.2787 0.4353 H 0 0 0 0 0 0 3.9833 1.0979 -0.6853 H 0 0 0 0 0 0 3.4977 -0.5339 -2.4048 H 0 0 0 0 0 0 2.6667 -2.0605 -2.3103 H 0 0 0 0 0 0 2.4322 -2.7054 0.5551 H 0 0 0 0 0 0 4.0799 -3.4716 2.2654 H 0 0 0 0 0 0 7.2270 -1.7062 0.2603 H 0 0 0 0 0 0 5.7367 -0.8546 -1.5424 H 0 0 0 0 0 0 1.0170 4.7995 1.9038 H 0 0 0 0 0 0 2.6989 4.9163 1.6516 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 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 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03832385 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > -26.8401 > 8.208e-05 > 1 $$$$ ZINC03832399 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -6.9315 1.9553 -0.0132 C 0 0 0 0 0 0 -5.5874 1.2598 0.0934 C 0 0 0 0 0 0 -4.4166 2.0219 0.2860 C 0 0 0 0 0 0 -3.1629 1.3887 0.3857 C 0 0 0 0 0 0 -3.0613 -0.0155 0.2857 C 0 0 0 0 0 0 -4.2353 -0.7767 0.1016 C 0 0 0 0 0 0 -5.4913 -0.1458 0.0030 C 0 0 0 0 0 0 -6.6092 -0.9074 -0.1786 O 0 0 0 0 0 0 -1.8762 -0.6495 0.3985 N 0 0 0 0 0 0 -0.6234 -0.4393 -0.0561 C 0 0 0 0 0 0 0.4089 -1.3753 0.2152 C 0 0 0 0 0 0 0.2012 -2.5462 0.9889 C 0 0 0 0 0 0 1.2660 -3.4390 1.2206 C 0 0 0 0 0 0 2.5402 -3.1732 0.6856 C 0 0 0 0 0 0 2.7579 -2.0121 -0.0816 C 0 0 0 0 0 0 1.6954 -1.1046 -0.3184 C 0 0 0 0 0 0 1.8425 0.0867 -1.0737 C 0 0 0 0 0 0 0.8112 0.9361 -1.2904 N 0 0 0 0 0 0 -0.3989 0.6751 -0.7905 N 0 0 0 0 0 0 3.1619 0.5064 -1.7098 C 0 0 0 0 0 0 4.2283 0.9201 -0.7060 C 0 0 0 0 0 0 3.9493 1.8559 0.3087 C 0 0 0 0 0 0 4.9684 2.2042 1.2113 C 0 0 0 0 0 0 6.2104 1.6872 1.1504 N 0 0 0 0 0 0 6.4817 0.8008 0.1750 C 0 0 0 0 0 0 5.5303 0.3847 -0.7736 C 0 0 0 0 0 0 -7.6017 1.6108 0.7748 H 0 0 0 0 0 0 -6.8270 3.0362 0.0846 H 0 0 0 0 0 0 -7.3899 1.7495 -0.9808 H 0 0 0 0 0 0 -4.4677 3.0980 0.3587 H 0 0 0 0 0 0 -2.2785 1.9909 0.5372 H 0 0 0 0 0 0 -4.1859 -1.8525 0.0255 H 0 0 0 0 0 0 -7.3925 -0.3876 -0.2620 H 0 0 0 0 0 0 -1.9742 -1.5940 0.7235 H 0 0 0 0 0 0 -0.7604 -2.7638 1.4238 H 0 0 0 0 0 0 1.1089 -4.3285 1.8154 H 0 0 0 0 0 0 3.3544 -3.8601 0.8722 H 0 0 0 0 0 0 3.7480 -1.8260 -0.4668 H 0 0 0 0 0 0 3.5237 -0.3127 -2.3310 H 0 0 0 0 0 0 2.9938 1.3442 -2.3882 H 0 0 0 0 0 0 2.9681 2.3018 0.4010 H 0 0 0 0 0 0 4.7814 2.9161 2.0016 H 0 0 0 0 0 0 7.4879 0.4092 0.1492 H 0 0 0 0 0 0 5.8104 -0.3267 -1.5364 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 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 19 2 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 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 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 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03832399 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 1.80415 > 6.75127e-05 > 1 $$$$ ZINC03832386 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.9979 -3.2413 0.1994 C 0 0 0 0 0 0 -0.7514 -3.6762 0.6821 C 0 0 0 0 0 0 0.3938 -2.8797 0.4924 C 0 0 0 0 0 0 0.2988 -1.6366 -0.1831 C 0 0 0 0 0 0 -0.9581 -1.2000 -0.6784 C 0 0 0 0 0 0 -2.0993 -2.0128 -0.4792 C 0 0 0 0 0 0 -1.0327 0.0329 -1.3626 C 0 0 0 0 0 0 0.1503 0.7719 -1.5150 C 0 0 0 0 0 0 1.3416 0.3712 -1.0452 N 0 0 0 0 0 0 1.4217 -0.8004 -0.3924 C 0 0 0 0 0 0 2.6380 -1.1490 0.0825 N 0 0 0 0 0 0 3.8619 -0.5874 0.1000 C 0 0 0 0 0 0 4.4100 0.0253 -1.0483 C 0 0 0 0 0 0 5.7013 0.5853 -1.0081 C 0 0 0 0 0 0 6.4555 0.5302 0.1786 C 0 0 0 0 0 0 5.9183 -0.0869 1.3239 C 0 0 0 0 0 0 4.6266 -0.6472 1.2841 C 0 0 0 0 0 0 8.0374 1.2148 0.2296 Cl 0 0 0 0 0 0 -2.3312 0.5950 -1.9204 C 0 0 0 0 0 0 -3.2615 1.0772 -0.8243 C 0 0 0 0 0 0 -2.7907 1.9104 0.2054 C 0 0 0 0 0 0 -3.6852 2.3122 1.2099 C 0 0 0 0 0 0 -4.9792 1.9402 1.2386 N 0 0 0 0 0 0 -5.4346 1.1333 0.2466 C 0 0 0 0 0 0 -4.6085 0.6824 -0.8006 C 0 0 0 0 0 0 -6.8819 0.7220 0.3037 C 0 0 0 0 0 0 -7.4075 -0.0215 -0.5200 O 0 0 0 0 0 0 -7.5436 1.2368 1.3296 N 0 0 0 0 0 0 -2.8781 -3.8510 0.3482 H 0 0 0 0 0 0 -0.6752 -4.6243 1.1978 H 0 0 0 0 0 0 1.3378 -3.2454 0.8633 H 0 0 0 0 0 0 -3.0695 -1.7039 -0.8329 H 0 0 0 0 0 0 0.1461 1.7242 -2.0252 H 0 0 0 0 0 0 2.5521 -1.9128 0.7289 H 0 0 0 0 0 0 3.8403 0.0718 -1.9650 H 0 0 0 0 0 0 6.1122 1.0572 -1.8878 H 0 0 0 0 0 0 6.4987 -0.1282 2.2335 H 0 0 0 0 0 0 4.2292 -1.1123 2.1740 H 0 0 0 0 0 0 -2.1238 1.4342 -2.5857 H 0 0 0 0 0 0 -2.8207 -0.1603 -2.5366 H 0 0 0 0 0 0 -1.7605 2.2321 0.2363 H 0 0 0 0 0 0 -3.3517 2.9499 2.0152 H 0 0 0 0 0 0 -5.0201 0.0405 -1.5673 H 0 0 0 0 0 0 -6.9655 1.8257 1.9177 H 0 0 0 0 0 0 -8.5152 1.0428 1.4839 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 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03832386 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > -119.802 > 6.48271e-05 > 1 $$$$ ZINC01493842 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.8429 3.6194 -1.2188 C 0 0 0 0 0 0 0.5798 3.6882 -1.8358 C 0 0 0 0 0 0 -0.4665 2.8513 -1.4006 C 0 0 0 0 0 0 -0.2506 1.9348 -0.3394 C 0 0 0 0 0 0 1.0259 1.8579 0.2753 C 0 0 0 0 0 0 2.0685 2.7101 -0.1670 C 0 0 0 0 0 0 1.1825 0.9109 1.3199 C 0 0 0 0 0 0 0.1652 0.1206 1.7354 N 0 0 0 0 0 0 -1.0365 0.2018 1.1598 N 0 0 0 0 0 0 -1.2657 1.0708 0.1484 C 0 0 0 0 0 0 -2.5110 1.1101 -0.3703 N 0 0 0 0 0 0 -3.6602 0.4474 -0.1438 C 0 0 0 0 0 0 -3.6794 -0.9518 0.0470 C 0 0 0 0 0 0 -4.8984 -1.6234 0.2613 C 0 0 0 0 0 0 -6.1060 -0.9013 0.2792 C 0 0 0 0 0 0 -6.0939 0.4921 0.0812 C 0 0 0 0 0 0 -4.8748 1.1646 -0.1329 C 0 0 0 0 0 0 -7.6003 -1.7218 0.5398 Cl 0 0 0 0 0 0 2.4936 0.7121 2.0714 C 0 0 0 0 0 0 3.6293 0.1619 1.2195 C 0 0 0 0 0 0 4.9149 0.7343 1.2795 C 0 0 0 0 0 0 5.9344 0.1945 0.4776 C 0 0 0 0 0 0 5.7470 -0.8451 -0.3553 N 0 0 0 0 0 0 4.5117 -1.4050 -0.4145 C 0 0 0 0 0 0 3.4338 -0.9330 0.3580 C 0 0 0 0 0 0 4.3273 -2.5697 -1.3517 C 0 0 0 0 0 0 3.2577 -3.1489 -1.5133 O 0 0 0 0 0 0 5.4327 -2.9196 -1.9931 N 0 0 0 0 0 0 2.6429 4.2615 -1.5608 H 0 0 0 0 0 0 0.4176 4.3820 -2.6493 H 0 0 0 0 0 0 -1.4186 2.9096 -1.9013 H 0 0 0 0 0 0 3.0501 2.6682 0.2779 H 0 0 0 0 0 0 -2.6319 1.9396 -0.9221 H 0 0 0 0 0 0 -2.7592 -1.5185 0.0340 H 0 0 0 0 0 0 -4.9049 -2.6924 0.4126 H 0 0 0 0 0 0 -7.0217 1.0441 0.0957 H 0 0 0 0 0 0 -4.8848 2.2346 -0.2777 H 0 0 0 0 0 0 2.7825 1.6658 2.5125 H 0 0 0 0 0 0 2.3396 0.0282 2.9073 H 0 0 0 0 0 0 5.1303 1.5684 1.9309 H 0 0 0 0 0 0 6.9298 0.6128 0.5047 H 0 0 0 0 0 0 2.4669 -1.4149 0.2790 H 0 0 0 0 0 0 6.2314 -2.3451 -1.7531 H 0 0 0 0 0 0 5.4435 -3.6824 -2.6440 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 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 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 28 44 1 0 0 0 M END > ZINC01493842 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > -30.9516 > 0.000102676 > 1 $$$$ ZINC03832393 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.7894 -3.5874 0.5110 C 0 0 0 0 0 0 4.3723 -2.3094 0.3081 O 0 0 0 0 0 0 3.5367 -1.2295 0.1032 C 0 0 0 0 0 0 2.1288 -1.3316 -0.0139 C 0 0 0 0 0 0 1.3363 -0.1845 -0.2243 C 0 0 0 0 0 0 1.9612 1.0766 -0.3347 C 0 0 0 0 0 0 3.3664 1.2046 -0.2167 C 0 0 0 0 0 0 4.1415 0.0422 -0.0038 C 0 0 0 0 0 0 5.5027 0.1446 0.1221 O 0 0 0 0 0 0 6.1768 0.1786 -1.1238 C 0 0 0 0 0 0 4.0372 2.4084 -0.3047 O 0 0 0 0 0 0 3.2711 3.6010 -0.3840 C 0 0 0 0 0 0 -0.0006 -0.3338 -0.3506 N 0 0 0 0 0 0 -1.1041 0.3641 0.0792 C 0 0 0 0 0 0 -0.9211 1.5280 0.6674 N 0 0 0 0 0 0 -2.0629 2.0791 1.0405 C 0 0 0 0 0 0 -3.2844 1.5992 0.8789 N 0 0 0 0 0 0 -3.3064 0.4182 0.2681 C 0 0 0 0 0 0 -2.2383 -0.2567 -0.1565 N 0 0 0 0 0 0 -4.6375 -0.2046 0.0405 C 0 0 0 0 0 0 -4.7543 -1.4514 -0.6240 C 0 0 0 0 0 0 -6.0155 -2.0423 -0.8401 C 0 0 0 0 0 0 -7.1824 -1.3950 -0.3945 C 0 0 0 0 0 0 -7.0866 -0.1570 0.2669 C 0 0 0 0 0 0 -5.8246 0.4324 0.4820 C 0 0 0 0 0 0 3.2433 -3.9208 -0.3722 H 0 0 0 0 0 0 4.5782 -4.3145 0.7037 H 0 0 0 0 0 0 3.1218 -3.5895 1.3737 H 0 0 0 0 0 0 1.6404 -2.2901 0.0614 H 0 0 0 0 0 0 1.3448 1.9431 -0.5132 H 0 0 0 0 0 0 5.9729 -0.7216 -1.7055 H 0 0 0 0 0 0 5.8858 1.0490 -1.7132 H 0 0 0 0 0 0 7.2520 0.2327 -0.9550 H 0 0 0 0 0 0 2.6951 3.6430 -1.3092 H 0 0 0 0 0 0 2.5967 3.7006 0.4678 H 0 0 0 0 0 0 3.9420 4.4598 -0.3749 H 0 0 0 0 0 0 -0.2859 -1.2380 -0.6862 H 0 0 0 0 0 0 -1.9896 3.0378 1.5323 H 0 0 0 0 0 0 -3.8708 -1.9645 -0.9747 H 0 0 0 0 0 0 -6.0859 -2.9931 -1.3488 H 0 0 0 0 0 0 -8.1499 -1.8474 -0.5598 H 0 0 0 0 0 0 -7.9808 0.3430 0.6105 H 0 0 0 0 0 0 -5.7726 1.3834 0.9920 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 13 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03832393 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > -141.993 > 6.16231e-05 > 1 $$$$ ZINC03832401 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.4184 3.5248 -0.8903 C 0 0 0 0 0 0 -2.5979 2.8651 -0.4544 O 0 0 0 0 0 0 -2.5573 1.5010 -0.2601 C 0 0 0 0 0 0 -1.4156 0.7087 -0.5242 C 0 0 0 0 0 0 -1.4246 -0.6862 -0.2936 C 0 0 0 0 0 0 -2.6077 -1.3052 0.1906 C 0 0 0 0 0 0 -3.7404 -0.5118 0.4455 C 0 0 0 0 0 0 -3.7302 0.8858 0.2284 C 0 0 0 0 0 0 -4.8155 1.7034 0.4679 O 0 0 0 0 0 0 -6.0136 1.1172 0.9527 C 0 0 0 0 0 0 -2.6835 -2.6322 0.4131 N 0 0 0 0 0 0 -1.6011 -3.3932 0.1614 C 0 0 0 0 0 0 -0.3815 -2.8844 -0.3182 C 0 0 0 0 0 0 -0.2780 -1.4897 -0.5428 C 0 0 0 0 0 0 0.8792 -0.9376 -0.9907 N 0 0 0 0 0 0 1.8478 -0.2363 -0.3716 C 0 0 0 0 0 0 1.6358 0.3454 0.8983 C 0 0 0 0 0 0 2.6633 1.0754 1.5209 C 0 0 0 0 0 0 3.8994 1.2166 0.8707 C 0 0 0 0 0 0 4.1506 0.6422 -0.4085 C 0 0 0 0 0 0 3.0975 -0.0851 -1.0104 C 0 0 0 0 0 0 5.4985 0.9705 -0.7854 C 0 0 0 0 0 0 6.0281 1.7145 0.2369 C 0 0 0 0 0 0 5.0674 1.8594 1.2251 N 0 0 0 0 0 0 0.7130 -3.8200 -0.5509 C 0 0 0 0 0 0 1.5786 -4.5646 -0.7389 N 0 0 0 0 0 0 -1.6117 4.5949 -0.9622 H 0 0 0 0 0 0 -0.5979 3.3851 -0.1850 H 0 0 0 0 0 0 -1.1104 3.1792 -1.8780 H 0 0 0 0 0 0 -0.5135 1.1581 -0.9059 H 0 0 0 0 0 0 -4.6165 -1.0174 0.8135 H 0 0 0 0 0 0 -6.7656 1.8949 1.0846 H 0 0 0 0 0 0 -6.4139 0.3879 0.2473 H 0 0 0 0 0 0 -5.8598 0.6395 1.9211 H 0 0 0 0 0 0 -1.7187 -4.4509 0.3518 H 0 0 0 0 0 0 1.2332 -1.4190 -1.8056 H 0 0 0 0 0 0 0.6882 0.2401 1.4066 H 0 0 0 0 0 0 2.4985 1.5191 2.4901 H 0 0 0 0 0 0 3.2781 -0.5234 -1.9793 H 0 0 0 0 0 0 5.9896 0.6791 -1.7025 H 0 0 0 0 0 0 7.0138 2.1501 0.3366 H 0 0 0 0 0 0 5.2223 2.3676 2.0835 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 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 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 3 0 0 0 M END > ZINC03832401 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > -5.89505 > 7.54101e-05 > 1 $$$$ ZINC03832394 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.5639 -1.5017 -0.9354 C 0 0 0 0 0 0 -5.0046 -0.5065 -0.0424 C 0 0 0 0 0 0 -4.1237 0.0210 0.9262 C 0 0 0 0 0 0 -2.7940 -0.4478 0.9805 C 0 0 0 0 0 0 -2.3376 -1.4383 0.0768 C 0 0 0 0 0 0 -3.2378 -1.9697 -0.8711 C 0 0 0 0 0 0 -1.0175 -1.9683 0.0984 N 0 0 0 0 0 0 0.1047 -1.3839 0.5642 C 0 0 0 0 0 0 0.1593 -0.2151 0.9440 O 0 0 0 0 0 0 1.3614 -2.2135 0.5028 C 0 0 0 0 0 0 1.3555 -3.5709 0.8689 C 0 0 0 0 0 0 2.4539 -4.3415 0.8350 N 0 0 0 0 0 0 3.5810 -3.7484 0.4685 C 0 0 0 0 0 0 3.7252 -2.4744 0.1303 N 0 0 0 0 0 0 2.6303 -1.6969 0.1575 C 0 0 0 0 0 0 2.8134 -0.4119 -0.1816 N 0 0 0 0 0 0 4.0699 0.2706 -0.4151 C 0 0 0 0 0 0 3.8664 1.7547 -0.6260 C 0 0 0 0 0 0 4.5877 2.4448 -1.6140 C 0 0 0 0 0 0 4.3505 3.8199 -1.7822 C 0 0 0 0 0 0 3.4635 4.5107 -1.0414 N 0 0 0 0 0 0 2.7729 3.8455 -0.0954 C 0 0 0 0 0 0 2.9362 2.4719 0.1515 C 0 0 0 0 0 0 -4.5897 1.0918 1.9025 C 0 0 0 0 0 0 -5.9202 1.1174 1.9931 F 0 0 0 0 0 0 -4.0921 0.8576 3.1171 F 0 0 0 0 0 0 -4.1663 2.2837 1.4852 F 0 0 0 0 0 0 -5.2448 -1.9044 -1.6717 H 0 0 0 0 0 0 -6.0221 -0.1473 -0.0976 H 0 0 0 0 0 0 -2.1411 -0.0313 1.7334 H 0 0 0 0 0 0 -2.9181 -2.7322 -1.5671 H 0 0 0 0 0 0 -0.9123 -2.8619 -0.3542 H 0 0 0 0 0 0 0.4451 -4.0612 1.1822 H 0 0 0 0 0 0 4.4678 -4.3633 0.4406 H 0 0 0 0 0 0 2.0134 0.1969 -0.0395 H 0 0 0 0 0 0 4.7320 0.1175 0.4383 H 0 0 0 0 0 0 4.5591 -0.1697 -1.2850 H 0 0 0 0 0 0 5.3081 1.9376 -2.2383 H 0 0 0 0 0 0 4.8874 4.3800 -2.5335 H 0 0 0 0 0 0 2.0704 4.4262 0.4841 H 0 0 0 0 0 0 2.3588 1.9953 0.9309 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 24 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > ZINC03832394 > 19 > CORINA 3.44 0027 09.01.2008 > 1 > -121.671 > 5.88694e-05 > 1 $$$$ ZINC03832403 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -7.0808 -0.6086 -1.1963 C 0 0 0 0 0 0 -7.1365 -1.7732 -0.4041 C 0 0 0 0 0 0 -6.0299 -2.1438 0.3863 C 0 0 0 0 0 0 -4.8691 -1.3431 0.3788 C 0 0 0 0 0 0 -3.7396 -1.6653 1.1473 C 0 0 0 0 0 0 -2.6228 -0.9151 1.1574 N 0 0 0 0 0 0 -2.5487 0.1943 0.3946 C 0 0 0 0 0 0 -3.6414 0.5995 -0.3992 C 0 0 0 0 0 0 -4.8099 -0.1797 -0.4112 C 0 0 0 0 0 0 -5.9181 0.1890 -1.2003 C 0 0 0 0 0 0 -1.4194 1.0467 0.3570 N 0 0 0 0 0 0 -0.1697 0.8407 0.8132 C 0 0 0 0 0 0 0.2729 -0.2327 1.2283 O 0 0 0 0 0 0 0.7362 2.0424 0.6643 C 0 0 0 0 0 0 0.2272 3.3201 1.0058 C 0 0 0 0 0 0 1.0193 4.4758 0.8815 C 0 0 0 0 0 0 2.3402 4.3690 0.4172 C 0 0 0 0 0 0 2.8700 3.1080 0.0912 C 0 0 0 0 0 0 2.0886 1.9360 0.2181 C 0 0 0 0 0 0 2.6317 0.7393 -0.0894 N 0 0 0 0 0 0 4.0122 0.4326 -0.4227 C 0 0 0 0 0 0 4.2268 -1.0821 -0.5683 C 0 0 0 0 0 0 3.9793 -1.8380 0.7503 C 0 0 0 0 0 0 4.2946 -3.3333 0.5917 C 0 0 0 0 0 0 5.6364 -3.4998 0.1454 O 0 0 0 0 0 0 5.8750 -2.9169 -1.1305 C 0 0 0 0 0 0 5.6483 -1.3989 -1.0563 C 0 0 0 0 0 0 -7.9316 -0.3287 -1.8013 H 0 0 0 0 0 0 -8.0302 -2.3831 -0.4039 H 0 0 0 0 0 0 -6.0732 -3.0368 0.9929 H 0 0 0 0 0 0 -3.7270 -2.5441 1.7749 H 0 0 0 0 0 0 -3.5947 1.4864 -1.0092 H 0 0 0 0 0 0 -5.8828 1.0780 -1.8101 H 0 0 0 0 0 0 -1.5564 1.9437 -0.0720 H 0 0 0 0 0 0 -0.7790 3.4241 1.3852 H 0 0 0 0 0 0 0.6169 5.4430 1.1481 H 0 0 0 0 0 0 2.9546 5.2521 0.3200 H 0 0 0 0 0 0 3.8915 3.0560 -0.2538 H 0 0 0 0 0 0 2.0758 -0.0550 0.2228 H 0 0 0 0 0 0 4.2660 0.9345 -1.3577 H 0 0 0 0 0 0 4.6719 0.8342 0.3483 H 0 0 0 0 0 0 3.5274 -1.4581 -1.3172 H 0 0 0 0 0 0 4.6030 -1.4194 1.5410 H 0 0 0 0 0 0 2.9456 -1.7182 1.0774 H 0 0 0 0 0 0 3.6037 -3.8049 -0.1090 H 0 0 0 0 0 0 4.1748 -3.8444 1.5473 H 0 0 0 0 0 0 5.2268 -3.3734 -1.8803 H 0 0 0 0 0 0 6.9025 -3.1286 -1.4274 H 0 0 0 0 0 0 5.8206 -0.9508 -2.0353 H 0 0 0 0 0 0 6.3811 -0.9598 -0.3780 H 0 0 0 0 0 0 1 10 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 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC03832403 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > -15.34 > 8.93653e-05 > 1 $$$$ ZINC01494208 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.5243 1.3727 -0.0444 C 0 0 0 0 0 0 -6.2141 2.4475 0.5433 C 0 0 0 0 0 0 -7.2846 2.2840 1.3424 N 0 0 0 0 0 0 -7.7195 1.0314 1.5763 C 0 0 0 0 0 0 -7.1035 -0.1083 1.0309 C 0 0 0 0 0 0 -5.9831 0.0638 0.1997 C 0 0 0 0 0 0 -5.2663 -1.1280 -0.3985 C 0 0 0 0 0 0 -3.8382 -1.0374 -0.1540 N 0 0 0 0 0 0 -2.9374 -1.8439 -0.7194 C 0 0 0 0 0 0 -3.2542 -2.7517 -1.4819 O 0 0 0 0 0 0 -1.5273 -1.6287 -0.3359 C 0 0 0 0 0 0 -0.4439 -2.4632 -0.3934 C 0 0 0 0 0 0 0.6804 -1.7359 0.0975 C 0 0 0 0 0 0 0.2741 -0.4768 0.4448 C 0 0 0 0 0 0 -1.0784 -0.4173 0.1677 N 0 0 0 0 0 0 2.0428 -2.2708 0.1999 C 0 0 0 0 0 0 3.3098 -1.6073 0.1405 C 0 0 0 0 0 0 4.2472 -2.5796 0.3423 C 0 0 0 0 0 0 3.5421 -3.7509 0.4889 N 0 0 0 0 0 0 2.2079 -3.5740 0.3999 N 0 0 0 0 0 0 3.5836 -0.1808 -0.1069 C 0 0 0 0 0 0 2.9175 0.5200 -1.1371 C 0 0 0 0 0 0 3.1820 1.8827 -1.3727 C 0 0 0 0 0 0 4.1296 2.5615 -0.5855 C 0 0 0 0 0 0 4.8096 1.8737 0.4359 C 0 0 0 0 0 0 4.5381 0.5118 0.6708 C 0 0 0 0 0 0 5.9743 2.6986 1.4041 Cl 0 0 0 0 0 0 2.3397 2.7205 -2.6229 Cl 0 0 0 0 0 0 -4.6772 1.5614 -0.6874 H 0 0 0 0 0 0 -5.8950 3.4646 0.3694 H 0 0 0 0 0 0 -8.5816 0.9341 2.2196 H 0 0 0 0 0 0 -7.4929 -1.0909 1.2548 H 0 0 0 0 0 0 -5.6479 -2.0589 0.0244 H 0 0 0 0 0 0 -5.4644 -1.1582 -1.4718 H 0 0 0 0 0 0 -3.5383 -0.3737 0.5379 H 0 0 0 0 0 0 -0.4554 -3.4844 -0.7476 H 0 0 0 0 0 0 0.8177 0.3644 0.8509 H 0 0 0 0 0 0 -1.6489 0.4075 0.2786 H 0 0 0 0 0 0 5.3262 -2.5399 0.3757 H 0 0 0 0 0 0 3.9459 -4.6659 0.6412 H 0 0 0 0 0 0 2.1914 0.0092 -1.7544 H 0 0 0 0 0 0 4.3351 3.6064 -0.7653 H 0 0 0 0 0 0 5.0641 0.0001 1.4637 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 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 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 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 28 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 M END > ZINC01494208 > 21 > CORINA 3.44 0027 09.01.2008 > 1 > -39.5058 > 8.70322e-05 > 1 $$$$ ZINC03815841 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 7.0372 0.2564 0.8976 C 0 0 0 0 0 0 7.5836 1.5469 1.0093 C 0 0 0 0 0 0 7.0653 2.6200 0.3830 N 0 0 0 0 0 0 5.9792 2.4428 -0.3918 C 0 0 0 0 0 0 5.3550 1.1947 -0.5634 C 0 0 0 0 0 0 5.8995 0.0734 0.0928 C 0 0 0 0 0 0 5.2575 -1.2911 -0.0466 C 0 0 0 0 0 0 3.8188 -1.1962 0.1215 N 0 0 0 0 0 0 2.9820 -2.2201 -0.0561 C 0 0 0 0 0 0 3.3627 -3.3326 -0.4066 O 0 0 0 0 0 0 1.5446 -1.9363 0.1274 C 0 0 0 0 0 0 0.4359 -2.5791 -0.3522 C 0 0 0 0 0 0 -0.7047 -1.8748 0.1357 C 0 0 0 0 0 0 -0.2824 -0.8387 0.9219 C 0 0 0 0 0 0 1.0979 -0.8841 0.9109 N 0 0 0 0 0 0 -2.0946 -2.2239 -0.1355 C 0 0 0 0 0 0 -3.2667 -1.5202 -0.2212 C 0 0 0 0 0 0 -4.2763 -2.4950 -0.4688 C 0 0 0 0 0 0 -3.7730 -3.7180 -0.5430 N 0 0 0 0 0 0 -2.4488 -3.5383 -0.3434 N 0 0 0 0 0 0 -3.4809 -0.0661 -0.1064 C 0 0 0 0 0 0 -4.6120 0.4422 0.5710 C 0 0 0 0 0 0 -4.8238 1.8302 0.6836 C 0 0 0 0 0 0 -3.9051 2.7314 0.1158 C 0 0 0 0 0 0 -2.7784 2.2404 -0.5679 C 0 0 0 0 0 0 -2.5737 0.8521 -0.6816 C 0 0 0 0 0 0 -1.6425 3.3369 -1.2623 Cl 0 0 0 0 0 0 -6.2079 2.4251 1.5229 Cl 0 0 0 0 0 0 7.4929 -0.5689 1.4253 H 0 0 0 0 0 0 8.4568 1.7219 1.6203 H 0 0 0 0 0 0 5.5937 3.3216 -0.8874 H 0 0 0 0 0 0 4.4928 1.1105 -1.2089 H 0 0 0 0 0 0 5.6657 -1.9841 0.6912 H 0 0 0 0 0 0 5.4936 -1.6954 -1.0328 H 0 0 0 0 0 0 3.4480 -0.2822 0.3142 H 0 0 0 0 0 0 0.4580 -3.4492 -0.9930 H 0 0 0 0 0 0 -0.8303 -0.0954 1.4850 H 0 0 0 0 0 0 1.6948 -0.2693 1.4455 H 0 0 0 0 0 0 -5.3390 -2.3541 -0.6049 H 0 0 0 0 0 0 -1.7983 -4.3122 -0.3285 H 0 0 0 0 0 0 -5.3251 -0.2349 1.0193 H 0 0 0 0 0 0 -4.0653 3.7958 0.2035 H 0 0 0 0 0 0 -1.7082 0.4915 -1.2190 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 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 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 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 28 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 M END > ZINC03815841 > 21 > CORINA 3.44 0027 09.01.2008 > 1 > -43.2298 > 0.000110978 > 1 $$$$ ZINC04617988 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -7.0488 1.6581 0.4941 C 0 0 0 0 0 0 -7.2037 0.2915 0.1966 C 0 0 0 0 0 0 -6.0697 -0.5185 -0.0113 C 0 0 0 0 0 0 -4.7670 0.0259 0.0753 C 0 0 0 0 0 0 -4.6269 1.3986 0.3781 C 0 0 0 0 0 0 -5.7584 2.2116 0.5854 C 0 0 0 0 0 0 -3.5793 -0.7988 -0.1401 C 0 0 0 0 0 0 -2.2715 -0.6000 0.2057 C 0 0 0 0 0 0 -1.6109 -1.7596 -0.2986 C 0 0 0 0 0 0 -2.4245 -2.6067 -0.9050 N 0 0 0 0 0 0 -3.6276 -2.0063 -0.8047 N 0 0 0 0 0 0 -0.2359 -2.0513 -0.2039 N 0 0 0 0 0 0 0.7443 -1.3436 0.3808 C 0 0 0 0 0 0 0.5968 -0.2297 0.8902 O 0 0 0 0 0 0 2.1099 -1.9893 0.3056 C 0 0 0 0 0 0 2.2109 -3.3865 0.5198 C 0 0 0 0 0 0 3.4530 -4.0440 0.4617 C 0 0 0 0 0 0 4.6192 -3.3091 0.1939 C 0 0 0 0 0 0 4.5431 -1.9192 -0.0037 C 0 0 0 0 0 0 3.3023 -1.2430 0.0572 C 0 0 0 0 0 0 3.2688 0.0933 -0.1251 N 0 0 0 0 0 0 4.3672 1.0301 -0.2714 C 0 0 0 0 0 0 3.8822 2.4654 -0.2812 C 0 0 0 0 0 0 4.4415 3.4080 -1.1600 C 0 0 0 0 0 0 3.9450 4.7228 -1.1396 C 0 0 0 0 0 0 2.9590 5.1267 -0.3162 N 0 0 0 0 0 0 2.4252 4.2196 0.5245 C 0 0 0 0 0 0 2.8497 2.8818 0.5814 C 0 0 0 0 0 0 -7.9176 2.2808 0.6541 H 0 0 0 0 0 0 -8.1937 -0.1364 0.1310 H 0 0 0 0 0 0 -6.2139 -1.5663 -0.2260 H 0 0 0 0 0 0 -3.6424 1.8380 0.4475 H 0 0 0 0 0 0 -5.6343 3.2604 0.8142 H 0 0 0 0 0 0 -1.8550 0.2425 0.7379 H 0 0 0 0 0 0 -4.4620 -2.4140 -1.2030 H 0 0 0 0 0 0 0.0425 -2.9145 -0.6381 H 0 0 0 0 0 0 1.3306 -3.9711 0.7455 H 0 0 0 0 0 0 3.5119 -5.1106 0.6270 H 0 0 0 0 0 0 5.5759 -3.8086 0.1477 H 0 0 0 0 0 0 5.4582 -1.3816 -0.2005 H 0 0 0 0 0 0 2.3763 0.5441 0.0625 H 0 0 0 0 0 0 5.0708 0.9054 0.5528 H 0 0 0 0 0 0 4.9033 0.8164 -1.1970 H 0 0 0 0 0 0 5.2310 3.1359 -1.8443 H 0 0 0 0 0 0 4.3514 5.4711 -1.8038 H 0 0 0 0 0 0 1.6371 4.5717 1.1736 H 0 0 0 0 0 0 2.3892 2.1991 1.2817 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 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 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 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04617988 > 22 > CORINA 3.44 0027 09.01.2008 > 1 > -26.4563 > 7.88922e-05 > 1 $$$$ ZINC04617984 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.4436 -4.7580 -1.4688 C 0 0 0 0 0 0 3.3701 -3.3805 -0.8250 C 0 0 0 0 0 0 2.2724 -2.8807 -0.5920 O 0 0 0 0 0 0 4.5473 -2.8029 -0.5305 N 0 0 0 0 0 0 4.7716 -1.5352 0.0678 C 0 0 0 0 0 0 5.9418 -1.3650 0.8361 C 0 0 0 0 0 0 6.2201 -0.1250 1.4404 C 0 0 0 0 0 0 5.3300 0.9538 1.2796 C 0 0 0 0 0 0 4.1544 0.8038 0.5106 C 0 0 0 0 0 0 3.8975 -0.4383 -0.1149 C 0 0 0 0 0 0 3.2427 1.9736 0.3393 C 0 0 0 0 0 0 3.6975 3.1185 0.2979 O 0 0 0 0 0 0 1.7674 1.7382 0.2177 C 0 0 0 0 0 0 1.1216 0.6249 0.8118 C 0 0 0 0 0 0 -0.2708 0.4359 0.6797 C 0 0 0 0 0 0 -1.0659 1.3632 -0.0333 C 0 0 0 0 0 0 -0.4048 2.4847 -0.6021 C 0 0 0 0 0 0 0.9812 2.6813 -0.4837 C 0 0 0 0 0 0 -1.4236 3.1946 -1.2089 N 0 0 0 0 0 0 -2.6463 2.6214 -1.0766 N 0 0 0 0 0 0 -2.4518 1.5245 -0.3795 C 0 0 0 0 0 0 -3.4697 0.5509 0.0322 C 0 0 0 0 0 0 -4.7803 0.6703 -0.2511 C 0 0 0 0 0 0 -5.8522 -0.2676 0.1273 C 0 0 0 0 0 0 -5.6032 -1.4626 0.8426 C 0 0 0 0 0 0 -6.6620 -2.3271 1.1838 C 0 0 0 0 0 0 -7.9819 -2.0074 0.8151 C 0 0 0 0 0 0 -8.2408 -0.8211 0.1040 C 0 0 0 0 0 0 -7.1809 0.0418 -0.2364 C 0 0 0 0 0 0 3.9079 -5.4738 -0.7907 H 0 0 0 0 0 0 2.4421 -5.1176 -1.7077 H 0 0 0 0 0 0 4.0190 -4.7201 -2.3936 H 0 0 0 0 0 0 5.3656 -3.3687 -0.6867 H 0 0 0 0 0 0 6.6320 -2.1842 0.9765 H 0 0 0 0 0 0 7.1168 -0.0001 2.0302 H 0 0 0 0 0 0 5.5527 1.9039 1.7467 H 0 0 0 0 0 0 3.0221 -0.5428 -0.7405 H 0 0 0 0 0 0 1.6907 -0.1040 1.3734 H 0 0 0 0 0 0 -0.7360 -0.4295 1.1272 H 0 0 0 0 0 0 1.4490 3.5495 -0.9256 H 0 0 0 0 0 0 -1.3206 4.0620 -1.7152 H 0 0 0 0 0 0 -3.1075 -0.2962 0.5912 H 0 0 0 0 0 0 -5.0919 1.5386 -0.8149 H 0 0 0 0 0 0 -4.6028 -1.7367 1.1387 H 0 0 0 0 0 0 -6.4598 -3.2372 1.7294 H 0 0 0 0 0 0 -8.7938 -2.6705 1.0769 H 0 0 0 0 0 0 -9.2523 -0.5714 -0.1811 H 0 0 0 0 0 0 -7.3950 0.9494 -0.7822 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 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC04617984 > 23 > CORINA 3.44 0027 09.01.2008 > 1 > 27.1251 > 5.10227e-05 > 1 $$$$ ZINC03834197 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 0.9988 0.0750 1.1447 C 0 0 0 0 0 0 2.4040 0.1537 1.1448 C 0 0 0 0 0 0 3.0886 0.8403 0.1237 C 0 0 0 0 0 0 2.3322 1.4556 -0.9039 C 0 0 0 0 0 0 0.9263 1.3752 -0.8984 C 0 0 0 0 0 0 0.2394 0.6834 0.1227 C 0 0 0 0 0 0 -1.2318 0.6019 0.1232 C 0 0 0 0 0 0 -1.9159 -0.6058 0.4310 C 0 0 0 0 0 0 -3.2334 -0.7574 0.4520 N 0 0 0 0 0 0 -3.9780 0.3237 0.1572 C 0 0 0 0 0 0 -5.3281 0.5598 0.0747 C 0 0 0 0 0 0 -5.4368 1.9297 -0.2863 C 0 0 0 0 0 0 -4.2809 2.5394 -0.4304 N 0 0 0 0 0 0 -3.3674 1.5580 -0.1583 N 0 0 0 0 0 0 -2.0159 1.6986 -0.1747 C 0 0 0 0 0 0 -6.4282 -0.3828 0.3056 C 0 0 0 0 0 0 -7.7963 0.0209 0.1817 C 0 0 0 0 0 0 -8.6865 -0.9890 0.4329 C 0 0 0 0 0 0 -7.8798 -2.4751 0.8315 S 0 0 0 0 0 0 -6.3278 -1.7079 0.6526 C 0 0 0 0 0 0 4.4644 0.8619 0.2003 O 0 0 0 0 0 0 5.1848 1.5362 -0.8212 C 0 0 0 0 0 0 6.6725 1.3783 -0.4711 C 0 0 0 0 0 0 8.2256 -0.1519 0.7038 C 0 0 0 0 0 0 8.4606 -1.6090 1.1389 C 0 0 0 0 0 0 8.5588 -2.5418 -0.0757 C 0 0 0 0 0 0 7.3213 -2.3793 -0.9686 C 0 0 0 0 0 0 7.1106 -0.9074 -1.3639 C 0 0 0 0 0 0 7.0186 -0.0352 -0.1596 N 0 3 0 0 0 0 0.5054 -0.4499 1.9507 H 0 0 0 0 0 0 2.9551 -0.3166 1.9460 H 0 0 0 0 0 0 2.7928 1.9996 -1.7141 H 0 0 0 0 0 0 0.3733 1.8454 -1.6994 H 0 0 0 0 0 0 -1.3431 -1.4980 0.6651 H 0 0 0 0 0 0 -6.3471 2.4905 -0.4467 H 0 0 0 0 0 0 -1.6338 2.6831 -0.4173 H 0 0 0 0 0 0 -8.0942 1.0241 -0.0837 H 0 0 0 0 0 0 -9.7661 -0.9532 0.4091 H 0 0 0 0 0 0 -5.4304 -2.2886 0.8167 H 0 0 0 0 0 0 4.9178 2.5941 -0.8538 H 0 0 0 0 0 0 4.9662 1.1037 -1.7987 H 0 0 0 0 0 0 7.3060 1.7694 -1.2691 H 0 0 0 0 0 0 6.8665 1.9981 0.4062 H 0 0 0 0 0 0 9.0999 0.2248 0.1688 H 0 0 0 0 0 0 8.1121 0.4689 1.5945 H 0 0 0 0 0 0 9.3750 -1.6775 1.7314 H 0 0 0 0 0 0 7.6525 -1.9395 1.7940 H 0 0 0 0 0 0 9.4621 -2.3168 -0.6459 H 0 0 0 0 0 0 8.6552 -3.5789 0.2515 H 0 0 0 0 0 0 7.4305 -2.9936 -1.8644 H 0 0 0 0 0 0 6.4390 -2.7583 -0.4496 H 0 0 0 0 0 0 6.2022 -0.8337 -1.9626 H 0 0 0 0 0 0 7.9326 -0.5724 -1.9998 H 0 0 0 0 0 0 6.2404 -0.3785 0.3925 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 15 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 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 16 20 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 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 29 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M CHG 1 29 1 M END > ZINC03834197 > 24 > CORINA 3.44 0027 09.01.2008 > 1 > 41.0802 > 7.72084e-05 > 1 $$$$ ZINC03834202 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -6.7610 3.5440 -0.0718 C 0 0 0 0 0 0 -6.1316 1.5149 1.1915 C 0 0 0 0 0 0 -6.3977 0.0054 1.4159 C 0 0 0 0 0 0 -7.2748 -0.1905 -0.8745 C 0 0 0 0 0 0 -6.9998 1.3148 -1.1117 C 0 0 0 0 0 0 -6.4572 -2.2316 0.3090 C 0 0 0 0 0 0 -5.0838 -2.8859 0.5711 C 0 0 0 0 0 0 -4.1575 -2.9147 -0.6711 C 0 0 0 0 0 0 -2.8820 -2.2107 -0.4607 N 0 0 0 0 0 0 -1.7457 -2.9881 -0.1978 C 0 0 0 0 0 0 -0.5314 -2.4389 -0.0408 C 0 0 0 0 0 0 -0.3644 -0.9960 -0.1590 C 0 0 0 0 0 0 -1.4853 -0.2581 -0.3778 C 0 0 0 0 0 0 -2.8207 -0.8495 -0.5085 C 0 0 0 0 0 0 -3.8520 -0.1669 -0.6236 O 0 0 0 0 0 0 0.9864 -0.3681 -0.0539 C 0 0 0 0 0 0 2.1843 -1.1450 -0.0893 C 0 0 0 0 0 0 3.4141 -0.6584 0.0013 N 0 0 0 0 0 0 3.5461 0.6724 0.1363 C 0 0 0 0 0 0 4.6146 1.5242 0.2594 C 0 0 0 0 0 0 4.0403 2.8193 0.3659 C 0 0 0 0 0 0 2.7253 2.8266 0.3200 N 0 0 0 0 0 0 2.4071 1.5045 0.1762 N 0 0 0 0 0 0 1.1501 1.0002 0.0817 C 0 0 0 0 0 0 6.0420 1.1870 0.2787 C 0 0 0 0 0 0 7.0467 2.1974 0.4214 C 0 0 0 0 0 0 8.3225 1.7001 0.4183 C 0 0 0 0 0 0 8.3406 -0.0277 0.2401 S 0 0 0 0 0 0 6.6019 -0.0625 0.1705 C 0 0 0 0 0 0 -7.0284 2.0998 0.1547 N 0 3 0 0 0 0 -6.3440 -0.7556 0.1378 N 0 3 0 0 0 0 -5.7566 3.7118 -0.4661 H 0 0 0 0 0 0 -7.4730 3.9696 -0.7818 H 0 0 0 0 0 0 -6.8539 4.1119 0.8562 H 0 0 0 0 0 0 -6.2612 2.0520 2.1339 H 0 0 0 0 0 0 -5.0903 1.6669 0.8983 H 0 0 0 0 0 0 -7.3706 -0.1397 1.8906 H 0 0 0 0 0 0 -5.6549 -0.3899 2.1121 H 0 0 0 0 0 0 -7.1581 -0.7256 -1.8197 H 0 0 0 0 0 0 -8.3077 -0.3468 -0.5556 H 0 0 0 0 0 0 -7.7383 1.7157 -1.8099 H 0 0 0 0 0 0 -6.0267 1.4384 -1.5937 H 0 0 0 0 0 0 -6.8910 -2.6933 -0.5809 H 0 0 0 0 0 0 -7.1469 -2.4642 1.1233 H 0 0 0 0 0 0 -5.2584 -3.9208 0.8739 H 0 0 0 0 0 0 -4.5843 -2.4333 1.4294 H 0 0 0 0 0 0 -4.6532 -2.5045 -1.5530 H 0 0 0 0 0 0 -3.9615 -3.9539 -0.9443 H 0 0 0 0 0 0 -1.9142 -4.0535 -0.1167 H 0 0 0 0 0 0 0.2942 -3.0980 0.1876 H 0 0 0 0 0 0 -1.4271 0.8104 -0.4980 H 0 0 0 0 0 0 2.1458 -2.2206 -0.2175 H 0 0 0 0 0 0 4.5674 3.7570 0.4773 H 0 0 0 0 0 0 0.3601 1.7357 0.1380 H 0 0 0 0 0 0 6.8198 3.2482 0.5214 H 0 0 0 0 0 0 9.2548 2.2393 0.5092 H 0 0 0 0 0 0 6.1015 -1.0138 0.0525 H 0 0 0 0 0 0 -7.9758 2.0667 0.5144 H 0 0 0 0 0 0 -5.4012 -0.6084 -0.2393 H 0 0 0 0 0 0 1 30 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 31 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 30 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 16 24 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 54 1 0 0 0 25 29 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 M CHG 2 30 1 31 1 M END > ZINC03834202 > 24 > CORINA 3.44 0027 09.01.2008 > 1 > 122.01 > 7.1516e-05 > 1 $$$$ ZINC04617990 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -7.8736 2.3630 1.2224 C 0 0 0 0 0 0 -6.5599 2.1234 0.5493 C 0 0 0 0 0 0 -5.8713 0.8724 0.3955 C 0 0 0 0 0 0 -6.0894 -0.4787 0.7502 C 0 0 0 0 0 0 -5.1484 -1.4759 0.4169 C 0 0 0 0 0 0 -3.9616 -1.1466 -0.2734 C 0 0 0 0 0 0 -3.7315 0.1937 -0.6453 C 0 0 0 0 0 0 -4.6750 1.1784 -0.3059 C 0 0 0 0 0 0 -4.7544 2.5436 -0.5030 N 0 0 0 0 0 0 -5.8781 3.1065 0.0083 N 0 0 0 0 0 0 -3.1007 -2.1306 -0.5966 N 0 0 0 0 0 0 -1.7630 -2.2894 -0.5873 C 0 0 0 0 0 0 -1.2162 -3.5365 -0.9016 C 0 0 0 0 0 0 0.1826 -3.6217 -0.8697 C 0 0 0 0 0 0 0.9522 -2.5716 -0.5467 N 0 0 0 0 0 0 0.3228 -1.4425 -0.2639 C 0 0 0 0 0 0 -0.9830 -1.2418 -0.2732 N 0 0 0 0 0 0 1.0624 -0.3320 0.0670 N 0 0 0 0 0 0 2.3779 -0.0270 0.0755 C 0 0 0 0 0 0 3.3570 -0.9545 0.4922 C 0 0 0 0 0 0 4.7291 -0.6056 0.5086 C 0 0 0 0 0 0 5.1055 0.6992 0.1168 C 0 0 0 0 0 0 4.1411 1.6441 -0.2976 C 0 0 0 0 0 0 2.7751 1.2699 -0.3099 C 0 0 0 0 0 0 4.5996 2.8951 -0.6597 O 0 0 0 0 0 0 3.6662 3.8394 -1.1607 C 0 0 0 0 0 0 6.4290 1.0560 0.1171 O 0 0 0 0 0 0 6.8958 1.4653 1.3909 C 0 0 0 0 0 0 5.7354 -1.4686 0.8948 O 0 0 0 0 0 0 5.3947 -2.8201 1.1648 C 0 0 0 0 0 0 -7.7429 2.4931 2.2964 H 0 0 0 0 0 0 -8.3619 3.2585 0.8370 H 0 0 0 0 0 0 -8.5539 1.5258 1.0681 H 0 0 0 0 0 0 -6.9880 -0.7445 1.2847 H 0 0 0 0 0 0 -5.3479 -2.4968 0.7094 H 0 0 0 0 0 0 -2.8320 0.4631 -1.1770 H 0 0 0 0 0 0 -4.0680 3.1137 -0.9752 H 0 0 0 0 0 0 -3.5680 -3.0141 -0.7017 H 0 0 0 0 0 0 -1.8139 -4.3948 -1.1647 H 0 0 0 0 0 0 0.6897 -4.5462 -1.1029 H 0 0 0 0 0 0 0.4474 0.4566 0.1730 H 0 0 0 0 0 0 3.0365 -1.9366 0.8011 H 0 0 0 0 0 0 2.0165 1.9709 -0.6196 H 0 0 0 0 0 0 4.1938 4.7518 -1.4388 H 0 0 0 0 0 0 3.1606 3.4667 -2.0525 H 0 0 0 0 0 0 2.9246 4.1052 -0.4064 H 0 0 0 0 0 0 6.3293 2.3213 1.7603 H 0 0 0 0 0 0 6.8263 0.6586 2.1217 H 0 0 0 0 0 0 7.9419 1.7616 1.3177 H 0 0 0 0 0 0 4.9158 -3.2915 0.3052 H 0 0 0 0 0 0 6.3022 -3.3820 1.3852 H 0 0 0 0 0 0 4.7395 -2.8994 2.0332 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 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04617990 > 25 > CORINA 3.44 0027 09.01.2008 > 1 > -103.816 > 0.000114614 > 1 $$$$ ZINC03832406 3D Structure written by MMmdl. 49 55 0 0 1 0 999 V2000 -5.2904 2.2338 -0.1683 C 0 0 0 0 0 0 -4.6358 3.4855 -0.1215 C 0 0 0 0 0 0 -3.2298 3.5562 -0.0398 C 0 0 0 0 0 0 -2.4935 2.3601 -0.0051 C 0 0 0 0 0 0 -3.1433 1.0865 -0.0523 C 0 0 0 0 0 0 -4.5525 1.0306 -0.1346 C 0 0 0 0 0 0 -2.2030 0.0605 -0.0082 C 0 0 0 0 0 0 -2.3087 -1.3401 -0.0318 C 0 0 0 0 0 0 -1.1651 -2.1323 0.0195 C 0 0 0 0 0 0 0.1137 -1.5092 0.0984 C 0 0 0 0 0 0 1.4414 -1.9615 0.1546 C 0 0 0 0 0 0 1.9660 -3.2772 0.1443 C 0 0 0 0 0 0 3.3576 -3.4904 0.2055 C 0 0 0 0 0 0 4.2473 -2.4017 0.2778 C 0 0 0 0 0 0 3.7516 -1.0852 0.2893 C 0 0 0 0 0 0 2.3625 -0.8601 0.2280 C 0 0 0 0 0 0 1.5600 0.2876 0.2207 N 0 0 0 0 0 0 0.2014 -0.1135 0.1301 C 0 0 0 0 0 0 -0.9701 0.6914 0.0702 C 0 0 0 0 0 0 -1.1336 2.0258 0.0697 N 0 0 0 0 0 0 1.9935 1.7229 0.2935 C 0 0 2 0 0 0 2.0457 2.3546 -1.0930 C 0 0 0 0 0 0 3.0499 3.4554 -0.8374 C 0 0 0 0 0 0 4.0401 2.7374 0.0777 C 0 0 1 0 0 0 3.2815 1.8360 0.8301 O 0 0 0 0 0 0 4.9906 2.0654 -0.7096 O 0 0 0 0 0 0 -1.5932 -3.5614 -0.0230 C 0 0 0 0 0 0 -0.8973 -4.5677 0.0074 O 0 0 0 0 0 0 -2.9313 -3.5558 -0.0995 N 0 0 0 0 0 0 -3.5264 -2.2180 -0.1139 C 0 0 0 0 0 0 -6.3683 2.1975 -0.2311 H 0 0 0 0 0 0 -5.2172 4.3958 -0.1489 H 0 0 0 0 0 0 -2.7315 4.5137 -0.0047 H 0 0 0 0 0 0 -5.0685 0.0846 -0.1719 H 0 0 0 0 0 0 1.3368 -4.1439 0.0876 H 0 0 0 0 0 0 3.7422 -4.4998 0.1960 H 0 0 0 0 0 0 5.3118 -2.5779 0.3242 H 0 0 0 0 0 0 4.4386 -0.2586 0.3469 H 0 0 0 0 0 0 -0.3405 2.6444 0.1014 H 0 0 0 0 0 0 1.3019 2.2014 0.9852 H 0 0 0 0 0 0 2.4376 1.6299 -1.8095 H 0 0 0 0 0 0 1.0704 2.7036 -1.4283 H 0 0 0 0 0 0 2.5942 4.2820 -0.2904 H 0 0 0 0 0 0 3.5313 3.8428 -1.7366 H 0 0 0 0 0 0 4.5771 3.4260 0.7337 H 0 0 0 0 0 0 5.5817 1.6159 -0.1249 H 0 0 0 0 0 0 -3.4699 -4.4055 -0.1395 H 0 0 0 0 0 0 -4.1797 -2.0649 0.7458 H 0 0 0 0 0 0 -4.0780 -2.0390 -1.0375 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 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 19 2 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 18 2 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 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03832406 > 26 > CORINA 3.44 0027 09.01.2008 > 1 > 21_S_25_17_22_40 > 24_R_25_26_23_45 > 63.0051 > 0.000130481 > 1 $$$$ ZINC01494651 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.8480 -4.0279 -0.2384 C 0 0 0 0 0 0 -0.6468 -3.0965 0.9698 C 0 0 0 0 0 0 -0.1599 -1.7596 0.5659 N 0 0 0 0 0 0 -1.1358 -0.7343 0.3184 C 0 0 0 0 0 0 -0.6800 0.5447 -0.0287 C 0 0 0 0 0 0 0.7507 0.7730 -0.1383 C 0 0 0 0 0 0 1.6517 -0.2121 0.0557 C 0 0 0 0 0 0 1.1911 -1.5594 0.4536 C 0 0 0 0 0 0 1.9874 -2.4758 0.6780 O 0 0 0 0 0 0 3.0923 0.1212 -0.0303 C 0 0 0 0 0 0 3.9704 -0.6776 -0.7931 C 0 0 0 0 0 0 5.3360 -0.3532 -0.9024 C 0 0 0 0 0 0 5.8246 0.7989 -0.2361 C 0 0 0 0 0 0 4.9554 1.6162 0.5296 C 0 0 0 0 0 0 3.5945 1.2684 0.6209 C 0 0 0 0 0 0 5.3481 2.7524 1.2044 O 0 0 0 0 0 0 6.7194 3.1193 1.1659 C 0 0 0 0 0 0 6.1117 -1.1951 -1.6703 O 0 0 0 0 0 0 7.5047 -0.9356 -1.7599 C 0 0 0 0 0 0 -1.6438 1.5348 -0.2662 C 0 0 0 0 0 0 -2.9544 1.2750 -0.1663 N 0 0 0 0 0 0 -3.2931 0.0409 0.1635 C 0 0 0 0 0 0 -2.4671 -0.9618 0.4040 N 0 0 0 0 0 0 -4.6241 -0.2889 0.2693 N 0 0 0 0 0 0 -5.8047 0.3282 0.0437 C 0 0 0 0 0 0 -6.0067 1.7072 0.2482 C 0 0 0 0 0 0 -7.2775 2.2565 0.0080 C 0 0 0 0 0 0 -8.3310 1.5240 -0.3994 N 0 0 0 0 0 0 -8.1440 0.2044 -0.5838 C 0 0 0 0 0 0 -6.9106 -0.4385 -0.3716 C 0 0 0 0 0 0 -1.2149 -5.0032 0.0822 H 0 0 0 0 0 0 0.0878 -4.1894 -0.7751 H 0 0 0 0 0 0 -1.5737 -3.6155 -0.9401 H 0 0 0 0 0 0 -1.5807 -3.0141 1.5258 H 0 0 0 0 0 0 0.0376 -3.5639 1.6799 H 0 0 0 0 0 0 1.0755 1.7706 -0.3995 H 0 0 0 0 0 0 3.6003 -1.5564 -1.3017 H 0 0 0 0 0 0 6.8671 1.0570 -0.3150 H 0 0 0 0 0 0 2.9372 1.8915 1.2095 H 0 0 0 0 0 0 7.3530 2.3398 1.5913 H 0 0 0 0 0 0 7.0453 3.3367 0.1479 H 0 0 0 0 0 0 6.8665 4.0223 1.7582 H 0 0 0 0 0 0 7.9740 -1.7032 -2.3751 H 0 0 0 0 0 0 7.7007 0.0288 -2.2304 H 0 0 0 0 0 0 7.9798 -0.9643 -0.7784 H 0 0 0 0 0 0 -1.3627 2.5409 -0.5406 H 0 0 0 0 0 0 -4.7143 -1.2759 0.4346 H 0 0 0 0 0 0 -5.2020 2.3478 0.5775 H 0 0 0 0 0 0 -7.4534 3.3123 0.1520 H 0 0 0 0 0 0 -9.0054 -0.3601 -0.9088 H 0 0 0 0 0 0 -6.8340 -1.5019 -0.5412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 23 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 20 2 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01494651 > 27 > CORINA 3.44 0027 09.01.2008 > 1 > -83.4075 > 0.000109634 > 1 $$$$ ZINC03832409 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 8.7680 2.2899 -1.8125 C 0 0 0 0 0 0 7.8426 1.1434 0.1740 C 0 0 0 0 0 0 6.6478 1.0373 1.1554 C 0 0 0 0 0 0 5.1316 1.8683 -0.5971 C 0 0 0 0 0 0 6.3261 1.9770 -1.5786 C 0 0 0 0 0 0 4.2085 0.6916 1.4030 C 0 0 0 0 0 0 2.9692 0.0489 0.7540 C 0 0 0 0 0 0 1.8424 -0.2525 1.7575 C 0 0 0 0 0 0 0.7243 -0.8789 1.0810 N 0 0 0 0 0 0 -0.4177 -0.2172 0.6466 C 0 0 0 0 0 0 -1.2472 -1.0901 -0.0079 C 0 0 0 0 0 0 -0.6157 -2.3810 0.0579 C 0 0 0 0 0 0 0.6199 -2.2255 0.7547 C 0 0 0 0 0 0 1.4858 -3.3124 0.9873 C 0 0 0 0 0 0 1.1298 -4.5941 0.5292 C 0 0 0 0 0 0 -0.0839 -4.7759 -0.1582 C 0 0 0 0 0 0 -0.9452 -3.6839 -0.3866 C 0 0 0 0 0 0 -2.5348 -0.8489 -0.6601 C 0 0 0 0 0 0 -3.5201 -0.0537 -0.0423 C 0 0 0 0 0 0 -4.7430 0.1801 -0.7003 C 0 0 0 0 0 0 -4.9252 -0.4127 -1.9678 C 0 0 0 0 0 0 -3.9900 -1.1707 -2.5746 N 0 0 0 0 0 0 -2.8308 -1.3857 -1.9295 C 0 0 0 0 0 0 -5.7814 1.0081 -0.0794 C 0 0 0 0 0 0 -6.6540 1.8295 -0.8632 C 0 0 0 0 0 0 -7.5549 2.5358 -0.1116 C 0 0 0 0 0 0 -7.3663 2.2191 1.5863 S 0 0 0 0 0 0 -6.0531 1.1224 1.2632 C 0 0 0 0 0 0 7.6215 2.1800 -0.8724 N 0 3 0 0 0 0 5.3503 0.8268 0.4506 N 0 3 0 0 0 0 8.9174 1.3689 -2.3800 H 0 0 0 0 0 0 8.6140 3.1002 -2.5282 H 0 0 0 0 0 0 9.6958 2.5059 -1.2786 H 0 0 0 0 0 0 8.7529 1.3751 0.7323 H 0 0 0 0 0 0 8.0176 0.1757 -0.3023 H 0 0 0 0 0 0 6.5875 1.9410 1.7667 H 0 0 0 0 0 0 6.8280 0.2131 1.8499 H 0 0 0 0 0 0 4.2310 1.6454 -1.1719 H 0 0 0 0 0 0 4.9543 2.8346 -0.1194 H 0 0 0 0 0 0 6.1533 2.8040 -2.2716 H 0 0 0 0 0 0 6.3829 1.0749 -2.1927 H 0 0 0 0 0 0 3.9509 1.6602 1.8375 H 0 0 0 0 0 0 4.5123 0.0564 2.2383 H 0 0 0 0 0 0 3.2503 -0.8844 0.2623 H 0 0 0 0 0 0 2.5586 0.6944 -0.0234 H 0 0 0 0 0 0 1.4921 0.6592 2.2447 H 0 0 0 0 0 0 2.1824 -0.9209 2.5508 H 0 0 0 0 0 0 -0.5563 0.8415 0.8169 H 0 0 0 0 0 0 2.4030 -3.1823 1.5361 H 0 0 0 0 0 0 1.7724 -5.4447 0.7141 H 0 0 0 0 0 0 -0.3674 -5.7632 -0.5002 H 0 0 0 0 0 0 -1.8821 -3.8529 -0.8976 H 0 0 0 0 0 0 -3.3360 0.3798 0.9295 H 0 0 0 0 0 0 -5.8452 -0.2784 -2.5174 H 0 0 0 0 0 0 -2.1070 -1.9902 -2.4561 H 0 0 0 0 0 0 -6.5990 1.8847 -1.9412 H 0 0 0 0 0 0 -8.3228 3.2187 -0.4490 H 0 0 0 0 0 0 -5.5842 0.6167 2.0946 H 0 0 0 0 0 0 7.5841 3.0828 -0.4111 H 0 0 0 0 0 0 5.4030 -0.0743 -0.0118 H 0 0 0 0 0 0 1 29 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 29 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 30 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 29 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 52 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 55 1 0 0 0 24 28 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 M CHG 2 29 1 30 1 M END > ZINC03832409 > 28 > CORINA 3.44 0027 09.01.2008 > 1 > 117.664 > 6.80211e-05 > 1 $$$$ ZINC03815839 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 6.2143 -1.2644 2.9627 C 0 0 0 0 0 0 5.1785 -2.2087 2.8822 C 0 0 0 0 0 0 4.2512 -2.0936 1.8341 C 0 0 0 0 0 0 4.3109 -1.1179 0.9073 N 0 0 0 0 0 0 5.3071 -0.2153 0.9751 C 0 0 0 0 0 0 6.2782 -0.2471 1.9941 C 0 0 0 0 0 0 5.3631 0.7631 0.0584 N 0 0 0 0 0 0 4.5446 0.9479 -1.4494 S 0 0 0 0 0 0 4.6953 2.3755 -1.7699 O 0 0 0 0 0 0 5.0925 -0.0853 -2.3411 O 0 0 0 0 0 0 2.8181 0.6146 -1.0960 C 0 0 0 0 0 0 2.2357 -0.6026 -1.4955 C 0 0 0 0 0 0 0.8806 -0.8588 -1.2048 C 0 0 0 0 0 0 0.1029 0.1037 -0.5156 C 0 0 0 0 0 0 0.6983 1.3258 -0.1334 C 0 0 0 0 0 0 2.0539 1.5827 -0.4194 C 0 0 0 0 0 0 -1.1979 -0.0832 -0.2132 N 0 0 0 0 0 0 -1.9662 -1.2264 -0.3780 C 0 0 0 0 0 0 -3.3075 -1.3492 -0.2750 C 0 0 0 0 0 0 -4.4011 -0.3938 0.0083 C 0 0 0 0 0 0 -5.5776 -1.1380 -0.0276 C 0 0 0 0 0 0 -6.8505 -0.5859 0.1930 C 0 0 0 0 0 0 -6.9235 0.7954 0.4639 C 0 0 0 0 0 0 -5.7524 1.5873 0.5097 C 0 0 0 0 0 0 -4.4857 0.9675 0.2773 C 0 0 0 0 0 0 -3.2077 2.1607 0.3923 S 0 0 0 0 0 0 -4.4753 3.3715 0.7354 C 0 0 0 0 0 0 -5.7565 2.9506 0.7717 N 0 0 0 0 0 0 -5.2689 -2.4670 -0.3096 N 0 0 0 0 0 0 -3.9540 -2.6506 -0.4639 C 0 0 0 0 0 0 -3.4372 -3.7363 -0.7167 O 0 0 0 0 0 0 6.9478 -1.3183 3.7538 H 0 0 0 0 0 0 5.0933 -3.0067 3.6054 H 0 0 0 0 0 0 3.4388 -2.7988 1.7382 H 0 0 0 0 0 0 7.0690 0.4867 2.0410 H 0 0 0 0 0 0 6.1248 1.4082 0.1584 H 0 0 0 0 0 0 2.8368 -1.3367 -2.0117 H 0 0 0 0 0 0 0.4611 -1.7985 -1.5282 H 0 0 0 0 0 0 0.1220 2.0750 0.3890 H 0 0 0 0 0 0 2.5155 2.5137 -0.1257 H 0 0 0 0 0 0 -1.6910 0.7356 0.1186 H 0 0 0 0 0 0 -1.3871 -2.1155 -0.5832 H 0 0 0 0 0 0 -7.7440 -1.1928 0.1573 H 0 0 0 0 0 0 -7.8772 1.2688 0.6401 H 0 0 0 0 0 0 -4.2622 4.4165 0.9139 H 0 0 0 0 0 0 -5.9512 -3.2038 -0.3892 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 > ZINC03815839 > 29 > CORINA 3.44 0027 09.01.2008 > 1 > -29.2092 > 9.00999e-05 > 1 $$$$ ZINC03816601 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -9.2258 -1.9298 0.8085 C 0 0 0 0 0 0 -8.0289 -2.6640 0.6984 C 0 0 0 0 0 0 -6.8596 -2.0393 0.2227 C 0 0 0 0 0 0 -6.8851 -0.6784 -0.1482 C 0 0 0 0 0 0 -8.0853 0.0572 -0.0328 C 0 0 0 0 0 0 -9.2531 -0.5695 0.4442 C 0 0 0 0 0 0 -5.7067 -0.0638 -0.6194 N 0 0 0 0 0 0 -5.7052 0.6416 -1.7670 C 0 0 0 0 0 0 -4.5354 1.1674 -2.1270 N 0 0 0 0 0 0 -3.7052 0.7442 -1.1001 C 0 0 0 0 0 0 -4.4091 -0.0333 -0.1342 C 0 0 0 0 0 0 -3.7649 -0.5636 0.9953 C 0 0 0 0 0 0 -2.3884 -0.3202 1.1762 C 0 0 0 0 0 0 -1.6535 0.4476 0.2356 C 0 0 0 0 0 0 -2.3287 0.9720 -0.8972 C 0 0 0 0 0 0 -0.1997 0.7009 0.4383 C 0 0 0 0 0 0 0.4161 0.5412 1.7490 C 0 0 0 0 0 0 1.7301 0.7699 1.9028 C 0 0 0 0 0 0 2.5402 1.1641 0.8269 N 0 0 0 0 0 0 2.0384 1.3271 -0.4320 C 0 0 0 0 0 0 2.7689 1.6335 -1.3766 O 0 0 0 0 0 0 0.6032 1.0850 -0.5866 C 0 0 0 0 0 0 3.9654 1.4056 1.0954 C 0 0 0 0 0 0 4.8453 0.2261 0.6325 C 0 0 0 0 0 0 6.3493 0.5390 0.7379 C 0 0 0 0 0 0 8.5662 -0.5535 0.7942 C 0 0 0 0 0 0 9.3844 -1.7689 0.3228 C 0 0 0 0 0 0 9.4583 -1.8265 -1.2087 C 0 0 0 0 0 0 8.0464 -1.7879 -1.8085 C 0 0 0 0 0 0 7.2565 -0.5717 -1.2933 C 0 0 0 0 0 0 7.2017 -0.5545 0.1972 N 0 3 0 0 0 0 -10.1230 -2.4095 1.1739 H 0 0 0 0 0 0 -8.0088 -3.7076 0.9775 H 0 0 0 0 0 0 -5.9467 -2.6106 0.1362 H 0 0 0 0 0 0 -8.1176 1.1042 -0.2980 H 0 0 0 0 0 0 -10.1707 -0.0056 0.5335 H 0 0 0 0 0 0 -6.5931 0.7715 -2.3710 H 0 0 0 0 0 0 -4.3254 -1.1449 1.7117 H 0 0 0 0 0 0 -1.9133 -0.7549 2.0423 H 0 0 0 0 0 0 -1.8370 1.5866 -1.6314 H 0 0 0 0 0 0 -0.1679 0.2760 2.6176 H 0 0 0 0 0 0 2.2295 0.6828 2.8566 H 0 0 0 0 0 0 0.2124 1.1983 -1.5840 H 0 0 0 0 0 0 4.2673 2.3241 0.5866 H 0 0 0 0 0 0 4.1271 1.6037 2.1560 H 0 0 0 0 0 0 4.5991 -0.6579 1.2231 H 0 0 0 0 0 0 4.5869 -0.0169 -0.3978 H 0 0 0 0 0 0 6.5843 1.4745 0.2256 H 0 0 0 0 0 0 6.5821 0.7048 1.7916 H 0 0 0 0 0 0 9.0842 0.3707 0.5292 H 0 0 0 0 0 0 8.4997 -0.5737 1.8836 H 0 0 0 0 0 0 10.3930 -1.7226 0.7382 H 0 0 0 0 0 0 8.9438 -2.6911 0.7061 H 0 0 0 0 0 0 10.0458 -0.9870 -1.5855 H 0 0 0 0 0 0 9.9800 -2.7307 -1.5285 H 0 0 0 0 0 0 8.1102 -1.7550 -2.8980 H 0 0 0 0 0 0 7.5159 -2.7108 -1.5670 H 0 0 0 0 0 0 6.2537 -0.6012 -1.7202 H 0 0 0 0 0 0 7.7176 0.3492 -1.6563 H 0 0 0 0 0 0 6.7743 -1.4243 0.4841 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 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 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 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 16 1 0 0 0 15 40 1 0 0 0 16 22 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 31 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 M CHG 1 31 1 M END > ZINC03816601 > 30 > CORINA 3.44 0027 09.01.2008 > 1 > 66.388 > 7.62491e-05 > 1 $$$$ ZINC04617981 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -4.0742 3.3439 -3.0198 C 0 0 0 0 0 0 -4.8947 3.4010 -1.8212 N 0 0 0 0 0 0 -5.7516 4.4490 -1.4990 C 0 0 0 0 0 0 -6.3395 4.1323 -0.3005 C 0 0 0 0 0 0 -5.8615 2.9011 0.1294 N 0 0 0 0 0 0 -4.9999 2.5024 -0.8120 C 0 0 0 0 0 0 -4.2389 1.2057 -0.7561 C 0 0 0 0 0 0 -3.4737 0.8382 -1.6488 O 0 0 0 0 0 0 -4.5142 0.5274 0.3687 N 0 0 0 0 0 0 -4.0354 -0.7241 0.8423 C 0 0 0 0 0 0 -4.6551 -1.2564 1.9932 C 0 0 0 0 0 0 -4.2338 -2.4894 2.5274 C 0 0 0 0 0 0 -3.1819 -3.1989 1.9189 C 0 0 0 0 0 0 -2.5439 -2.6745 0.7790 C 0 0 0 0 0 0 -2.9746 -1.4430 0.2391 C 0 0 0 0 0 0 -1.5218 -3.3815 0.1992 O 0 0 0 0 0 0 -0.3132 -2.7485 0.0807 C 0 0 0 0 0 0 0.4737 -2.4803 1.2206 C 0 0 0 0 0 0 1.7181 -1.8263 1.0947 C 0 0 0 0 0 0 2.2025 -1.4283 -0.1747 C 0 0 0 0 0 0 1.3896 -1.7169 -1.3053 C 0 0 0 0 0 0 0.1505 -2.3709 -1.1927 C 0 0 0 0 0 0 2.1160 -1.2159 -2.3697 N 0 0 0 0 0 0 3.2957 -0.6490 -2.0107 N 0 0 0 0 0 0 3.3636 -0.7669 -0.7036 C 0 0 0 0 0 0 4.4511 -0.3061 0.1629 C 0 0 0 0 0 0 5.5570 0.3172 -0.2818 C 0 0 0 0 0 0 6.6606 0.7887 0.5649 C 0 0 0 0 0 0 7.7655 1.4281 -0.0284 C 0 0 0 0 0 0 8.8165 1.8755 0.7898 C 0 0 0 0 0 0 8.7265 1.6679 2.1754 C 0 0 0 0 0 0 7.5871 1.0210 2.6806 C 0 0 0 0 0 0 6.5784 0.5912 1.8988 N 0 0 0 0 0 0 -4.3492 2.4732 -3.6162 H 0 0 0 0 0 0 -4.2178 4.2406 -3.6227 H 0 0 0 0 0 0 -3.0211 3.2719 -2.7454 H 0 0 0 0 0 0 -5.8733 5.3169 -2.1308 H 0 0 0 0 0 0 -7.0618 4.6895 0.2794 H 0 0 0 0 0 0 -5.1956 1.0204 0.9326 H 0 0 0 0 0 0 -5.4639 -0.7256 2.4748 H 0 0 0 0 0 0 -4.7183 -2.8919 3.4049 H 0 0 0 0 0 0 -2.8586 -4.1457 2.3265 H 0 0 0 0 0 0 -2.4658 -1.0692 -0.6356 H 0 0 0 0 0 0 0.1151 -2.7759 2.1963 H 0 0 0 0 0 0 2.3094 -1.6238 1.9746 H 0 0 0 0 0 0 -0.4494 -2.5765 -2.0654 H 0 0 0 0 0 0 1.8371 -1.2415 -3.3398 H 0 0 0 0 0 0 4.3385 -0.4879 1.2214 H 0 0 0 0 0 0 5.6566 0.4926 -1.3429 H 0 0 0 0 0 0 7.8088 1.5747 -1.0976 H 0 0 0 0 0 0 9.6763 2.3691 0.3611 H 0 0 0 0 0 0 9.5117 1.9960 2.8399 H 0 0 0 0 0 0 7.4822 0.8435 3.7407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 M END > ZINC04617981 > 31 > CORINA 3.44 0027 09.01.2008 > 1 > -13.511 > 9.28099e-05 > 1 $$$$