ZINC03581099 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 4.7437 -0.0182 0.1265 C 0 0 0 0 0 0 3.3438 -0.5919 -0.0454 C 0 0 0 0 0 0 3.2164 -1.7763 -0.3447 O 0 0 0 0 0 0 2.3372 0.2755 0.1307 N 0 0 0 0 0 0 0.9346 0.0789 0.0748 C 0 0 0 0 0 0 0.3005 -1.1830 0.1453 C 0 0 0 0 0 0 -1.1071 -1.2615 0.1481 C 0 0 0 0 0 0 -1.8940 -0.0900 0.0923 C 0 0 0 0 0 0 -1.2551 1.1652 0.0276 C 0 0 0 0 0 0 0.1488 1.2510 0.0083 C 0 0 0 0 0 0 0.7386 2.4560 -0.0983 N 0 0 0 0 0 0 -3.3949 -0.1719 0.0972 C 0 0 0 0 0 0 -3.9353 -1.2979 0.1653 O 0 0 0 0 0 0 -4.0513 0.8918 0.0301 O 0 5 0 0 0 0 4.9329 0.7538 -0.6189 H 0 0 0 0 0 0 4.8595 0.4128 1.1208 H 0 0 0 0 0 0 5.4920 -0.8017 0.0050 H 0 0 0 0 0 0 2.5660 1.2386 0.3240 H 0 0 0 0 0 0 0.8673 -2.0983 0.2119 H 0 0 0 0 0 0 -1.6010 -2.2215 0.2015 H 0 0 0 0 0 0 -1.8726 2.0508 -0.0197 H 0 0 0 0 0 0 1.2988 2.5193 -0.9344 H 0 0 0 0 0 0 0.0504 3.1960 -0.0896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M CHG 1 14 -1 M END > ZINC03581099 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -34.241 > 6.13019e-05 > 1 $$$$ ZINC03581100 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 4.6796 -0.0529 -0.0930 C 0 0 0 0 0 0 3.2740 -0.5469 0.2200 C 0 0 0 0 0 0 3.1294 -1.4626 1.0282 O 0 0 0 0 0 0 2.2845 0.0735 -0.4373 N 0 0 0 0 0 0 0.8748 -0.0419 -0.3128 C 0 0 0 0 0 0 0.1552 -1.2542 -0.1249 C 0 0 0 0 0 0 -1.2522 -1.2226 -0.0587 C 0 0 0 0 0 0 -1.9542 -0.0056 -0.1912 C 0 0 0 0 0 0 -1.2367 1.1870 -0.4087 C 0 0 0 0 0 0 0.1662 1.1681 -0.4811 C 0 0 0 0 0 0 0.8434 2.3344 -0.7218 O 0 0 0 0 0 0 -3.4526 0.0252 -0.1140 C 0 0 0 0 0 0 -4.0309 1.1264 -0.2541 O 0 0 0 0 0 0 0.7746 -2.4387 -0.0241 N 0 0 0 0 0 0 -4.0678 -1.0441 0.0889 O 0 5 0 0 0 0 5.4165 -0.6137 0.4823 H 0 0 0 0 0 0 4.9011 -0.1834 -1.1520 H 0 0 0 0 0 0 4.7776 1.0021 0.1621 H 0 0 0 0 0 0 2.5401 0.8990 -0.9552 H 0 0 0 0 0 0 -1.8232 -2.1289 0.0858 H 0 0 0 0 0 0 -1.7917 2.1069 -0.5241 H 0 0 0 0 0 0 0.2300 3.0523 -0.7780 H 0 0 0 0 0 0 1.7098 -2.3347 0.3728 H 0 0 0 0 0 0 0.2365 -3.1554 0.4360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 M CHG 1 15 -1 M END > ZINC03581100 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -46.6693 > 0.000133373 > 1 $$$$ ZINC03833958 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -4.6744 0.2774 -0.5537 C 0 0 0 0 0 0 -3.3017 0.7957 -0.1543 C 0 0 0 0 0 0 -3.1656 1.9587 0.2191 O 0 0 0 0 0 0 -2.2862 -0.0691 -0.2382 N 0 0 0 0 0 0 -0.8673 0.0059 0.1294 C 0 0 2 0 0 0 -0.1107 1.3320 -0.1794 C 0 0 2 0 0 0 1.3643 1.2327 0.2167 C 0 0 0 0 0 0 2.0111 -0.0718 -0.1976 C 0 0 0 0 0 0 1.2984 -1.1486 -0.5656 C 0 0 0 0 0 0 -0.2098 -1.1709 -0.6293 C 0 0 1 0 0 0 -0.7165 -2.3701 -0.0862 O 0 0 0 0 0 0 3.5614 -0.0698 -0.1537 C 0 0 0 0 0 0 4.1204 -0.9435 -0.8438 O 0 0 0 0 0 0 4.0648 0.8197 0.5627 O 0 5 0 0 0 0 -0.6649 2.4943 0.5232 N 0 3 0 0 0 0 -4.6767 -0.0435 -1.5956 H 0 0 0 0 0 0 -4.9625 -0.5677 0.0722 H 0 0 0 0 0 0 -5.4284 1.0567 -0.4372 H 0 0 0 0 0 0 -2.5257 -1.0158 -0.5148 H 0 0 0 0 0 0 -0.7920 -0.1881 1.2016 H 0 0 0 0 0 0 -0.1769 1.5199 -1.2527 H 0 0 0 0 0 0 1.4973 1.3073 1.2978 H 0 0 0 0 0 0 1.9286 2.0580 -0.2238 H 0 0 0 0 0 0 1.8350 -2.0388 -0.8700 H 0 0 0 0 0 0 -0.4636 -1.1400 -1.6911 H 0 0 0 0 0 0 -0.0283 -3.0226 -0.1235 H 0 0 0 0 0 0 -0.2781 3.3474 0.1541 H 0 0 0 0 0 0 -1.6828 2.4650 0.3892 H 0 0 0 0 0 0 -0.4675 2.4117 1.5074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 M CHG 2 14 -1 15 1 M END > ZINC03833958 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_4_10_6_20 > 6_S_15_5_7_21 > 10_R_11_5_9_25 > -110.621 > 6.37452e-05 > 1 $$$$ ZINC03581810 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 3.7095 0.3946 -1.5026 C 0 0 0 0 0 0 3.3898 0.2095 -0.0041 C 0 0 0 0 0 0 3.7974 1.4865 0.7501 C 0 0 0 0 0 0 4.1496 -0.9902 0.6000 C 0 0 0 0 0 0 1.9800 0.1116 0.2266 O 0 0 0 0 0 0 1.1796 -0.8617 -0.2785 C 0 0 0 0 0 0 1.5615 -1.8234 -0.9445 O 0 0 0 0 0 0 -0.1440 -0.6255 0.0843 N 0 0 0 0 0 0 -0.6243 0.5148 0.8733 C 0 0 0 0 0 0 -2.1655 0.4031 0.8773 C 0 0 2 0 0 0 -2.3716 -1.1084 0.6300 C 0 0 2 0 0 0 -1.2414 -1.4863 -0.3305 C 0 0 0 0 0 0 -2.8028 1.3063 -0.2053 C 0 0 0 0 0 0 -2.4832 2.5055 -0.2106 O 0 0 0 0 0 0 -3.7036 -1.4821 0.1226 N 0 3 0 0 0 0 -3.6481 0.7701 -0.9640 O 0 5 0 0 0 0 3.1491 1.2289 -1.9262 H 0 0 0 0 0 0 4.7693 0.5988 -1.6567 H 0 0 0 0 0 0 3.4689 -0.4931 -2.0876 H 0 0 0 0 0 0 3.5716 1.4095 1.8143 H 0 0 0 0 0 0 4.8651 1.6855 0.6534 H 0 0 0 0 0 0 3.2649 2.3588 0.3680 H 0 0 0 0 0 0 3.9230 -1.9226 0.0830 H 0 0 0 0 0 0 5.2281 -0.8449 0.5328 H 0 0 0 0 0 0 3.9011 -1.1274 1.6527 H 0 0 0 0 0 0 -0.2291 0.4543 1.8876 H 0 0 0 0 0 0 -0.2749 1.4581 0.4466 H 0 0 0 0 0 0 -2.5752 0.7182 1.8373 H 0 0 0 0 0 0 -2.2134 -1.6368 1.5712 H 0 0 0 0 0 0 -1.4860 -1.2509 -1.3687 H 0 0 0 0 0 0 -0.9761 -2.5432 -0.2673 H 0 0 0 0 0 0 -3.8752 -0.6763 -0.5196 H 0 0 0 0 0 0 -3.7130 -2.3427 -0.3948 H 0 0 0 0 0 0 -4.4108 -1.4283 0.8348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 M CHG 2 15 1 16 -1 M END > ZINC03581810 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_13_11_9_28 > 11_R_15_12_10_29 > -71.3554 > 9.63146e-05 > 1 $$$$ ZINC04134481 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -4.6512 0.7867 -0.4008 C 0 0 0 0 0 0 -3.2378 1.1880 -0.0090 C 0 0 0 0 0 0 -3.0248 2.2830 0.5059 O 0 0 0 0 0 0 -2.2675 0.3065 -0.2663 N 0 0 0 0 0 0 -0.8469 0.2807 0.1085 C 0 0 2 0 0 0 -0.0070 1.5407 -0.2566 C 0 0 2 0 0 0 1.4548 1.3754 0.1571 C 0 0 0 0 0 0 2.0231 0.0228 -0.2026 C 0 0 0 0 0 0 1.2472 -1.0281 -0.5170 C 0 0 0 0 0 0 -0.2661 -0.9807 -0.5756 C 0 0 1 0 0 0 -0.8975 -2.0909 0.0528 O 0 0 0 0 0 0 -0.6506 -3.3506 -0.5592 C 0 0 0 0 0 0 3.5723 -0.0494 -0.1797 C 0 0 0 0 0 0 4.0836 -0.8944 -0.9392 O 0 0 0 0 0 0 4.1230 0.7822 0.5711 O 0 5 0 0 0 0 -0.4881 2.7687 0.3864 N 0 3 0 0 0 0 -4.7214 0.6195 -1.4758 H 0 0 0 0 0 0 -4.9478 -0.1269 0.1153 H 0 0 0 0 0 0 -5.3607 1.5705 -0.1326 H 0 0 0 0 0 0 -2.5699 -0.5793 -0.6532 H 0 0 0 0 0 0 -0.7899 0.1319 1.1889 H 0 0 0 0 0 0 -0.0561 1.6792 -1.3383 H 0 0 0 0 0 0 2.0701 2.1483 -0.3095 H 0 0 0 0 0 0 1.5856 1.4822 1.2357 H 0 0 0 0 0 0 1.7408 -1.9523 -0.7856 H 0 0 0 0 0 0 -0.5299 -0.9742 -1.6353 H 0 0 0 0 0 0 -1.2760 -4.1088 -0.0880 H 0 0 0 0 0 0 -0.8913 -3.3341 -1.6228 H 0 0 0 0 0 0 0.3852 -3.6679 -0.4384 H 0 0 0 0 0 0 -0.2081 2.7558 1.3543 H 0 0 0 0 0 0 -0.1157 3.5821 -0.0752 H 0 0 0 0 0 0 -1.5136 2.7565 0.3542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 M CHG 2 15 -1 16 1 M END > ZINC04134481 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_4_10_6_21 > 6_S_16_5_7_22 > 10_R_11_5_9_26 > -106.635 > 6.65363e-05 > 1 $$$$ ZINC03833955 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 4.5488 -0.9503 0.0521 C 0 0 0 0 0 0 3.0841 -1.3321 -0.1112 C 0 0 0 0 0 0 2.8004 -2.4589 -0.5069 O 0 0 0 0 0 0 2.1980 -0.3682 0.1861 N 0 0 0 0 0 0 0.7703 -0.3802 0.1366 C 0 0 0 0 0 0 0.0442 -1.5929 0.2409 C 0 0 0 0 0 0 -1.3623 -1.5943 0.2209 C 0 0 0 0 0 0 -2.0768 -0.3872 0.1014 C 0 0 0 0 0 0 -1.3605 0.8217 -0.0013 C 0 0 0 0 0 0 0.0519 0.8510 0.0244 C 0 0 0 0 0 0 0.7247 2.1690 -0.0690 N 0 3 0 0 0 0 0.1519 3.0787 -0.6601 O 0 0 0 0 0 0 1.8338 2.3081 0.4468 O 0 5 0 0 0 0 -3.5798 -0.3823 0.0948 C 0 0 0 0 0 0 -4.1833 -1.4734 0.1886 O 0 0 0 0 0 0 -4.1693 0.7169 0.0037 O 0 5 0 0 0 0 4.8016 -0.1174 -0.6038 H 0 0 0 0 0 0 4.7560 -0.6643 1.0832 H 0 0 0 0 0 0 5.1914 -1.7931 -0.2038 H 0 0 0 0 0 0 2.5964 0.5323 0.4195 H 0 0 0 0 0 0 0.5428 -2.5437 0.3498 H 0 0 0 0 0 0 -1.9106 -2.5227 0.3031 H 0 0 0 0 0 0 -1.9199 1.7429 -0.0888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M CHG 3 11 1 13 -1 16 -1 M END > ZINC03833955 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3.2547 > 6.54431e-05 > 1 $$$$ ZINC03833968 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 -4.5091 -0.5008 0.0627 C 0 0 0 0 0 0 -3.0750 -0.9611 -0.1549 C 0 0 0 0 0 0 -2.8605 -2.0169 -0.7446 O 0 0 0 0 0 0 -2.1202 -0.1662 0.3479 N 0 0 0 0 0 0 -0.6969 -0.2421 0.2200 C 0 0 0 0 0 0 0.0488 0.9652 0.0559 C 0 0 0 0 0 0 1.4557 0.9042 -0.0262 C 0 0 0 0 0 0 2.1454 -0.3180 0.0853 C 0 0 0 0 0 0 1.4100 -1.5036 0.2703 C 0 0 0 0 0 0 0.0060 -1.4735 0.3347 C 0 0 0 0 0 0 -0.6497 -2.6543 0.5247 O 0 0 0 0 0 0 3.6446 -0.3473 0.0193 C 0 0 0 0 0 0 4.2506 0.7377 -0.1208 O 0 0 0 0 0 0 -0.5946 2.2944 -0.0334 N 0 3 0 0 0 0 -0.0810 3.1444 -0.7528 O 0 0 0 0 0 0 -1.6209 2.4984 0.6149 O 0 5 0 0 0 0 4.2300 -1.4475 0.1115 O 0 5 0 0 0 0 -4.6620 0.4911 -0.3627 H 0 0 0 0 0 0 -5.2060 -1.1884 -0.4175 H 0 0 0 0 0 0 -4.7413 -0.4681 1.1271 H 0 0 0 0 0 0 -2.4501 0.7054 0.7412 H 0 0 0 0 0 0 2.0299 1.8109 -0.1595 H 0 0 0 0 0 0 1.9417 -2.4407 0.3623 H 0 0 0 0 0 0 -1.5018 -2.6150 0.0891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M CHG 3 14 1 16 -1 17 -1 M END > ZINC03833968 > 1 > CORINA 3.44 0027 09.01.2008 > 0.95 > -25.8047 > 0.00016922 > 1 $$$$ ZINC03833957 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 4.6626 0.6732 0.1113 C 0 0 0 0 0 0 3.2784 1.2895 -0.0390 C 0 0 0 0 0 0 3.1852 2.4665 -0.3790 O 0 0 0 0 0 0 2.2522 0.4650 0.2158 N 0 0 0 0 0 0 0.8507 0.6781 0.1828 C 0 0 0 0 0 0 0.2356 1.9291 -0.0608 C 0 0 0 0 0 0 -1.1696 2.0332 -0.0796 C 0 0 0 0 0 0 -1.9766 0.9024 0.1651 C 0 0 0 0 0 0 -1.3561 -0.3311 0.4462 C 0 0 0 0 0 0 0.0527 -0.4668 0.4191 C 0 0 0 0 0 0 0.6789 -1.7116 0.6399 N 0 0 0 0 0 0 0.3807 -2.7126 -0.1166 C 0 0 0 0 0 0 -0.4787 -2.6758 -1.1858 N 0 0 0 0 0 0 0.9521 -3.9341 0.1078 N 0 0 0 0 0 0 -3.4766 0.9978 0.1069 C 0 0 0 0 0 0 -4.0034 2.1171 -0.0789 O 0 0 0 0 0 0 -4.1461 -0.0545 0.2191 O 0 5 0 0 0 0 5.4332 1.4106 -0.1140 H 0 0 0 0 0 0 4.8127 0.3218 1.1319 H 0 0 0 0 0 0 4.7808 -0.1662 -0.5736 H 0 0 0 0 0 0 2.4660 -0.4889 0.4665 H 0 0 0 0 0 0 0.8141 2.8203 -0.2440 H 0 0 0 0 0 0 -1.6455 2.9816 -0.2846 H 0 0 0 0 0 0 -1.9871 -1.1832 0.6560 H 0 0 0 0 0 0 -1.0191 -1.8296 -1.3406 H 0 0 0 0 0 0 -0.8677 -3.4651 -1.6700 H 0 0 0 0 0 0 1.5430 -4.0814 0.9108 H 0 0 0 0 0 0 0.7487 -4.7737 -0.4058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 1 17 -1 M END > ZINC03833957 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -71.2793 > 4.04556e-05 > 1 $$$$ ZINC03833960 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 4.1891 -1.8241 0.0265 C 0 0 0 0 0 0 2.6935 -1.9536 0.2795 C 0 0 0 0 0 0 2.2511 -2.9984 0.7501 O 0 0 0 0 0 0 1.9575 -0.8747 -0.0210 N 0 0 0 0 0 0 0.5519 -0.6965 0.0700 C 0 0 0 0 0 0 -0.3467 -1.7623 -0.1722 C 0 0 0 0 0 0 -1.7375 -1.5431 -0.1384 C 0 0 0 0 0 0 -2.2534 -0.2597 0.1358 C 0 0 0 0 0 0 -1.3566 0.7996 0.3794 C 0 0 0 0 0 0 0.0373 0.6020 0.3375 C 0 0 0 0 0 0 0.8278 1.6865 0.6538 O 0 0 0 0 0 0 1.6804 2.2346 -0.2309 C 0 0 0 0 0 0 2.0639 1.7388 -1.2909 O 0 0 0 0 0 0 2.2106 3.5784 0.2424 C 0 0 0 0 0 0 -3.7365 -0.0176 0.1712 C 0 0 0 0 0 0 -4.5074 -0.9764 -0.0541 O 0 0 0 0 0 0 -4.1457 1.1382 0.4216 O 0 5 0 0 0 0 4.6913 -2.7702 0.2297 H 0 0 0 0 0 0 4.3785 -1.5531 -1.0121 H 0 0 0 0 0 0 4.6193 -1.0616 0.6753 H 0 0 0 0 0 0 2.4503 -0.0588 -0.3555 H 0 0 0 0 0 0 0.0138 -2.7548 -0.3965 H 0 0 0 0 0 0 -2.4254 -2.3559 -0.3247 H 0 0 0 0 0 0 -1.7599 1.7767 0.6034 H 0 0 0 0 0 0 2.7541 3.4603 1.1792 H 0 0 0 0 0 0 2.8812 4.0057 -0.5025 H 0 0 0 0 0 0 1.3827 4.2688 0.4029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 1 17 -1 M END > ZINC03833960 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -23.8726 > 0.000120213 > 1 $$$$ ZINC04134482 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 2.0296 3.8742 0.1140 C 0 0 0 0 0 0 0.9873 2.9798 -0.5583 C 0 0 0 0 0 0 1.0450 1.6979 0.0527 O 0 0 0 0 0 0 0.2616 0.6887 -0.5756 C 0 0 2 0 0 0 -1.2302 0.9443 -0.5081 C 0 0 0 0 0 0 -2.1416 0.0078 -0.1956 C 0 0 0 0 0 0 -1.7631 -1.4126 0.1528 C 0 0 0 0 0 0 -0.3380 -1.7737 -0.2652 C 0 0 1 0 0 0 0.6658 -0.6415 0.1040 C 0 0 1 0 0 0 2.0701 -0.8563 -0.2710 N 0 0 0 0 0 0 2.9116 -1.8652 -0.0283 C 0 0 0 0 0 0 2.5522 -2.9285 0.4714 O 0 0 0 0 0 0 4.3662 -1.6538 -0.4177 C 0 0 0 0 0 0 -3.6660 0.2920 -0.1626 C 0 0 0 0 0 0 -4.0609 1.2024 -0.9158 O 0 0 0 0 0 0 -0.0275 -3.0588 0.3709 N 0 3 0 0 0 0 -4.3213 -0.4595 0.5886 O 0 5 0 0 0 0 1.8262 3.9734 1.1806 H 0 0 0 0 0 0 3.0333 3.4658 -0.0010 H 0 0 0 0 0 0 2.0218 4.8741 -0.3204 H 0 0 0 0 0 0 1.1957 2.9070 -1.6268 H 0 0 0 0 0 0 -0.0010 3.4252 -0.4420 H 0 0 0 0 0 0 0.5171 0.6473 -1.6365 H 0 0 0 0 0 0 -1.5929 1.9296 -0.7678 H 0 0 0 0 0 0 -1.9056 -1.5084 1.2310 H 0 0 0 0 0 0 -2.4792 -2.0905 -0.3177 H 0 0 0 0 0 0 -0.3099 -1.9122 -1.3476 H 0 0 0 0 0 0 0.6296 -0.4899 1.1850 H 0 0 0 0 0 0 2.4898 -0.0141 -0.6456 H 0 0 0 0 0 0 4.4582 -1.4848 -1.4908 H 0 0 0 0 0 0 4.7833 -0.7946 0.1086 H 0 0 0 0 0 0 4.9634 -2.5292 -0.1599 H 0 0 0 0 0 0 -0.5109 -3.8111 -0.0913 H 0 0 0 0 0 0 0.9898 -3.1878 0.3323 H 0 0 0 0 0 0 -0.2979 -3.0115 1.3405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 M CHG 2 16 1 17 -1 M END > ZINC04134482 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 4_R_3_9_5_23 > 8_S_16_9_7_27 > 9_R_10_4_8_28 > -109.313 > 6.31608e-05 > 1 $$$$ ZINC03833959 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -1.9439 -1.6327 -2.1882 C 0 0 0 0 0 0 -2.0919 -1.6388 -0.6554 C 0 0 0 0 0 0 -2.2281 -0.2796 -0.0828 N 0 0 0 0 0 0 -3.5847 0.0788 0.3981 C 0 0 0 0 0 0 -4.6507 -0.0310 -0.7093 C 0 0 0 0 0 0 -3.9658 -0.7225 1.6577 C 0 0 0 0 0 0 -1.2139 0.6326 -0.0354 C 0 0 0 0 0 0 -1.3849 1.8333 0.1863 O 0 0 0 0 0 0 0.0244 0.1664 -0.3048 N 0 0 0 0 0 0 1.0071 1.0529 -0.9371 C 0 0 0 0 0 0 1.9615 1.4025 0.2035 C 0 0 1 0 0 0 2.1164 0.0568 0.9201 C 0 0 1 0 0 0 0.7361 -0.6032 0.7352 C 0 0 0 0 0 0 3.2542 -0.8297 0.3682 C 0 0 0 0 0 0 3.7472 -1.5933 1.2207 O 0 0 0 0 0 0 2.4420 0.2509 2.2658 O 0 0 0 0 0 0 3.7577 -0.4993 -0.7303 O 0 5 0 0 0 0 3.2421 1.9698 -0.2427 N 0 3 0 0 0 0 -1.0328 -1.1291 -2.5113 H 0 0 0 0 0 0 -1.9003 -2.6527 -2.5716 H 0 0 0 0 0 0 -2.7881 -1.1396 -2.6702 H 0 0 0 0 0 0 -2.9575 -2.2501 -0.4057 H 0 0 0 0 0 0 -1.2578 -2.1704 -0.2008 H 0 0 0 0 0 0 -3.6037 1.1251 0.7095 H 0 0 0 0 0 0 -4.8109 -1.0581 -1.0366 H 0 0 0 0 0 0 -5.6116 0.3469 -0.3584 H 0 0 0 0 0 0 -4.3715 0.5601 -1.5821 H 0 0 0 0 0 0 -3.2103 -0.6129 2.4367 H 0 0 0 0 0 0 -4.9093 -0.3651 2.0717 H 0 0 0 0 0 0 -4.0864 -1.7871 1.4593 H 0 0 0 0 0 0 1.5050 0.4950 -1.7324 H 0 0 0 0 0 0 0.5665 1.9420 -1.3936 H 0 0 0 0 0 0 1.4745 2.1215 0.8656 H 0 0 0 0 0 0 0.1841 -0.6104 1.6781 H 0 0 0 0 0 0 0.8364 -1.6449 0.4254 H 0 0 0 0 0 0 3.0283 -0.5157 2.3748 H 0 0 0 0 0 0 3.1453 2.7169 -0.9049 H 0 0 0 0 0 0 3.7857 2.2128 0.5699 H 0 0 0 0 0 0 3.6889 1.1348 -0.6633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 24 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 16 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 M CHG 2 17 -1 18 1 M END > ZINC03833959 > 1 > CORINA 3.44 0027 09.01.2008 > 0.98 > 11_S_18_12_10_33 > 12_S_16_14_11_13 > -48.9589 > 8.00254e-05 > 1 $$$$ ZINC04134483 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 3.3423 -4.2116 0.3535 C 0 0 0 0 0 0 2.8824 -2.8665 -0.2204 C 0 0 0 0 0 0 1.6446 -2.3137 0.4935 C 0 0 0 0 0 0 1.3090 -1.0696 -0.1057 O 0 0 0 0 0 0 0.2815 -0.3361 0.5519 C 0 0 2 0 0 0 -1.0734 -1.0126 0.5080 C 0 0 0 0 0 0 -2.2234 -0.3781 0.2244 C 0 0 0 0 0 0 -2.2800 1.0936 -0.1118 C 0 0 0 0 0 0 -1.0127 1.8491 0.2865 C 0 0 1 0 0 0 0.2686 1.0600 -0.1154 C 0 0 1 0 0 0 1.5567 1.6711 0.2400 N 0 0 0 0 0 0 2.0655 2.8804 -0.0116 C 0 0 0 0 0 0 1.4043 3.7940 -0.4989 O 0 0 0 0 0 0 3.5258 3.0993 0.3516 C 0 0 0 0 0 0 -3.6005 -1.0917 0.2153 C 0 0 0 0 0 0 -3.6997 -2.0812 0.9656 O 0 0 0 0 0 0 -1.1009 3.1742 -0.3373 N 0 3 0 0 0 0 -4.4604 -0.5580 -0.5157 O 0 5 0 0 0 0 3.6028 -4.1240 1.4086 H 0 0 0 0 0 0 2.5591 -4.9654 0.2638 H 0 0 0 0 0 0 4.2201 -4.5819 -0.1767 H 0 0 0 0 0 0 2.6628 -2.9833 -1.2824 H 0 0 0 0 0 0 3.6969 -2.1452 -0.1510 H 0 0 0 0 0 0 1.8541 -2.1811 1.5562 H 0 0 0 0 0 0 0.8226 -3.0241 0.4027 H 0 0 0 0 0 0 0.5369 -0.2314 1.6085 H 0 0 0 0 0 0 -1.1296 -2.0627 0.7610 H 0 0 0 0 0 0 -2.4659 1.1520 -1.1861 H 0 0 0 0 0 0 -3.1522 1.5310 0.3797 H 0 0 0 0 0 0 -1.0038 1.9809 1.3700 H 0 0 0 0 0 0 0.2564 0.9140 -1.1976 H 0 0 0 0 0 0 2.2087 0.9864 0.6032 H 0 0 0 0 0 0 3.6820 2.9643 1.4221 H 0 0 0 0 0 0 4.1643 2.3979 -0.1862 H 0 0 0 0 0 0 3.8391 4.1103 0.0881 H 0 0 0 0 0 0 -1.7695 3.7515 0.1454 H 0 0 0 0 0 0 -0.1634 3.5909 -0.3183 H 0 0 0 0 0 0 -1.3693 3.0583 -1.3016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 M CHG 2 17 1 18 -1 M END > ZINC04134483 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_4_10_6_26 > 9_S_17_10_8_30 > 10_R_11_5_9_31 > -108.17 > 4.57153e-05 > 1 $$$$ ZINC03581157 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 3.9878 2.4161 0.1790 C 0 0 0 0 0 0 3.3630 1.0482 -0.0568 C 0 0 0 0 0 0 4.0669 0.1308 -0.4731 O 0 0 0 0 0 0 2.0505 0.9618 0.2008 N 0 0 0 0 0 0 1.1677 -0.1425 0.1052 C 0 0 0 0 0 0 1.6290 -1.4728 0.2550 C 0 0 0 0 0 0 0.7326 -2.5560 0.1790 C 0 0 0 0 0 0 -0.6400 -2.3330 -0.0482 C 0 0 0 0 0 0 -1.1002 -1.0099 -0.1938 C 0 0 0 0 0 0 -0.2227 0.0898 -0.1017 C 0 0 0 0 0 0 -0.8318 1.3608 -0.3131 N 0 0 0 0 0 0 -0.6325 2.5590 0.2553 C 0 0 0 0 0 0 0.3179 2.8573 0.9782 O 0 0 0 0 0 0 -1.6767 3.6283 -0.0871 C 0 0 0 0 0 0 -2.6322 3.1441 -1.0249 O 0 0 0 0 0 0 -1.6047 -3.4836 -0.1330 C 0 0 0 0 0 0 -1.1685 -4.6471 0.0106 O 0 0 0 0 0 0 -2.8136 -3.2340 -0.3418 O 0 5 0 0 0 0 5.0643 2.3774 0.0121 H 0 0 0 0 0 0 3.5593 3.1497 -0.5034 H 0 0 0 0 0 0 3.8103 2.7433 1.2034 H 0 0 0 0 0 0 1.5802 1.8193 0.4837 H 0 0 0 0 0 0 2.6713 -1.6862 0.4354 H 0 0 0 0 0 0 1.0877 -3.5706 0.2927 H 0 0 0 0 0 0 -2.1557 -0.8588 -0.3712 H 0 0 0 0 0 0 -1.6960 1.3552 -0.8430 H 0 0 0 0 0 0 -2.1812 3.9325 0.8307 H 0 0 0 0 0 0 -1.1702 4.5048 -0.4927 H 0 0 0 0 0 0 -3.2786 3.8168 -1.1770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 1 18 -1 M END > ZINC03581157 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -28.2802 > 0.000236007 > 1 $$$$ ZINC03581156 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -4.1933 2.3394 0.1110 C 0 0 0 0 0 0 -2.7830 1.7696 0.1583 C 0 0 0 0 0 0 -1.9186 2.3282 0.8341 O 0 0 0 0 0 0 -2.5576 0.6658 -0.5711 N 0 0 0 0 0 0 -1.3504 -0.0723 -0.5726 C 0 0 0 0 0 0 -1.3455 -1.3695 -0.0065 C 0 0 0 0 0 0 -0.1165 -2.0254 0.2341 C 0 0 0 0 0 0 1.0816 -1.4340 -0.2134 C 0 0 0 0 0 0 1.0299 -0.3100 -1.0408 C 0 0 0 0 0 0 -0.1351 0.4641 -1.0671 C 0 0 0 0 0 0 0.0496 1.8229 -1.4003 N 0 0 0 0 0 0 0.9059 2.6068 -0.7165 C 0 0 0 0 0 0 1.4000 3.6094 -1.2204 O 0 0 0 0 0 0 1.3718 2.1973 0.6968 C 0 0 0 0 0 0 2.4130 -1.7881 0.3609 C 0 0 0 0 0 0 2.5964 -2.9040 0.8734 O 0 0 0 0 0 0 2.7583 1.6847 0.6908 N 0 3 0 0 0 0 3.2331 -0.8326 0.4217 O 0 5 0 0 0 0 -4.4771 2.5811 -0.9132 H 0 0 0 0 0 0 -4.9089 1.6242 0.5166 H 0 0 0 0 0 0 -4.2540 3.2524 0.7043 H 0 0 0 0 0 0 -3.3567 0.2265 -1.0008 H 0 0 0 0 0 0 -2.2542 -1.8053 0.3823 H 0 0 0 0 0 0 -0.0704 -2.9222 0.8378 H 0 0 0 0 0 0 1.9573 0.0901 -1.4254 H 0 0 0 0 0 0 -0.3456 2.1649 -2.2624 H 0 0 0 0 0 0 1.3384 3.0941 1.3157 H 0 0 0 0 0 0 0.7028 1.4814 1.1763 H 0 0 0 0 0 0 3.1767 1.7541 1.6010 H 0 0 0 0 0 0 2.8143 0.6672 0.4688 H 0 0 0 0 0 0 3.3024 2.1803 0.0044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 17 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M CHG 2 17 1 18 -1 M END > ZINC03581156 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -121.723 > 9.57221e-05 > 1 $$$$ ZINC04134492 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 4.2386 1.6346 -0.9927 C 0 0 0 0 0 0 3.1467 1.0811 -0.0893 C 0 0 0 0 0 0 3.4489 0.3940 0.8829 O 0 0 0 0 0 0 1.8877 1.3761 -0.4332 N 0 0 0 0 0 0 0.6674 1.0881 0.3199 C 0 0 2 0 0 0 0.2635 -0.4102 0.1917 C 0 0 2 0 0 0 -1.1692 -0.5475 0.7080 C 0 0 0 0 0 0 -1.9704 0.0427 -0.4115 C 0 0 0 0 0 0 -1.6691 1.2854 -0.8233 C 0 0 0 0 0 0 -0.4782 2.0364 -0.2285 C 0 0 1 0 0 0 -0.9481 2.8729 0.7981 O 0 0 0 0 0 0 -2.7192 -1.0016 -1.2618 C 0 0 0 0 0 0 -3.8499 -0.6996 -1.6756 O 0 0 0 0 0 0 1.0811 -2.5828 0.4475 C 0 3 0 0 0 0 0.2468 -3.1143 -0.5077 N 0 0 0 0 0 0 1.9347 -3.4936 1.0047 N 0 0 0 0 0 0 -2.0354 -2.0425 -1.4517 O 0 5 0 0 0 0 1.1284 -1.3598 0.8517 N 0 0 0 0 0 0 4.2044 2.7241 -1.0081 H 0 0 0 0 0 0 5.2218 1.3328 -0.6304 H 0 0 0 0 0 0 4.1217 1.2639 -2.0108 H 0 0 0 0 0 0 1.7607 1.9615 -1.2437 H 0 0 0 0 0 0 0.8565 1.3194 1.3710 H 0 0 0 0 0 0 0.2900 -0.6126 -0.8856 H 0 0 0 0 0 0 -1.4925 -1.5660 0.9289 H 0 0 0 0 0 0 -1.3265 0.0215 1.6258 H 0 0 0 0 0 0 -2.1301 1.6783 -1.7200 H 0 0 0 0 0 0 -0.0921 2.6878 -1.0140 H 0 0 0 0 0 0 -1.7383 2.4750 1.1377 H 0 0 0 0 0 0 0.1405 -4.0830 -0.7397 H 0 0 0 0 0 0 -0.5758 -2.5933 -0.8770 H 0 0 0 0 0 0 2.0279 -4.4544 0.7300 H 0 0 0 0 0 0 2.6221 -3.1802 1.6729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 2 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 M CHG 2 14 1 17 -1 M END > ZINC04134492 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_4_10_6_23 > 6_S_18_5_7_24 > 10_R_11_5_9_28 > -159.235 > 8.3795e-05 > 1 $$$$ ZINC04134484 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 5.6603 -2.6839 -0.2579 C 0 0 0 0 0 0 4.2931 -2.6089 0.4326 C 0 0 0 0 0 0 3.3947 -1.5099 -0.1535 C 0 0 0 0 0 0 2.0285 -1.4347 0.5369 C 0 0 0 0 0 0 1.2823 -0.3893 -0.0718 O 0 0 0 0 0 0 0.0546 -0.0648 0.5713 C 0 0 2 0 0 0 -0.9717 -1.1781 0.5230 C 0 0 0 0 0 0 -2.2690 -0.9944 0.2253 C 0 0 0 0 0 0 -2.8405 0.3598 -0.1240 C 0 0 0 0 0 0 -1.9275 1.5179 0.2770 C 0 0 1 0 0 0 -0.4457 1.2323 -0.1084 C 0 0 1 0 0 0 0.5387 2.2622 0.2508 N 0 0 0 0 0 0 0.5879 3.5722 -0.0063 C 0 0 0 0 0 0 -0.3498 4.1898 -0.5049 O 0 0 0 0 0 0 1.8724 4.2963 0.3651 C 0 0 0 0 0 0 -3.3033 -2.1501 0.2121 C 0 0 0 0 0 0 -3.0516 -3.1072 0.9687 O 0 0 0 0 0 0 -2.4736 2.7222 -0.3589 N 0 3 0 0 0 0 -4.2901 -1.9595 -0.5286 O 0 5 0 0 0 0 6.2081 -1.7466 -0.1568 H 0 0 0 0 0 0 6.2727 -3.4741 0.1777 H 0 0 0 0 0 0 5.5540 -2.8978 -1.3220 H 0 0 0 0 0 0 4.4377 -2.4355 1.4998 H 0 0 0 0 0 0 3.7928 -3.5746 0.3441 H 0 0 0 0 0 0 3.8951 -0.5447 -0.0704 H 0 0 0 0 0 0 3.2457 -1.6904 -1.2190 H 0 0 0 0 0 0 1.5138 -2.3903 0.4340 H 0 0 0 0 0 0 2.1589 -1.2399 1.6025 H 0 0 0 0 0 0 0.2454 0.1294 1.6289 H 0 0 0 0 0 0 -0.6545 -2.1784 0.7848 H 0 0 0 0 0 0 -3.8160 0.4621 0.3572 H 0 0 0 0 0 0 -3.0243 0.3426 -1.2001 H 0 0 0 0 0 0 -1.9768 1.6503 1.3594 H 0 0 0 0 0 0 -0.3945 1.0852 -1.1893 H 0 0 0 0 0 0 1.3879 1.8550 0.6234 H 0 0 0 0 0 0 2.0566 4.2307 1.4376 H 0 0 0 0 0 0 2.7230 3.8640 -0.1627 H 0 0 0 0 0 0 1.8096 5.3513 0.0957 H 0 0 0 0 0 0 -2.6732 2.5135 -1.3244 H 0 0 0 0 0 0 -3.3086 3.0271 0.1134 H 0 0 0 0 0 0 -1.7452 3.4444 -0.3359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 M CHG 2 18 1 19 -1 M END > ZINC04134484 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_5_11_7_29 > 10_S_18_11_9_33 > 11_R_12_6_10_34 > -106.151 > 9.49589e-05 > 1 $$$$ ZINC04134485 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -4.0494 1.3515 -0.0313 C 0 0 0 0 0 0 -2.9717 2.4355 -0.1969 C 0 0 0 0 0 0 -3.4753 3.7908 0.3200 C 0 0 0 0 0 0 -1.6571 2.0358 0.4912 C 0 0 0 0 0 0 -1.1717 0.8484 -0.1208 O 0 0 0 0 0 0 -0.0769 0.2286 0.5424 C 0 0 2 0 0 0 1.1967 1.0471 0.5107 C 0 0 0 0 0 0 2.4108 0.5379 0.2417 C 0 0 0 0 0 0 2.6276 -0.9208 -0.0887 C 0 0 0 0 0 0 1.4398 -1.8064 0.2879 C 0 0 1 0 0 0 0.0903 -1.1530 -0.1318 C 0 0 1 0 0 0 -1.1340 -1.8937 0.2001 N 0 0 0 0 0 0 -1.5128 -3.1471 -0.0628 C 0 0 0 0 0 0 -0.7529 -3.9877 -0.5375 O 0 0 0 0 0 0 -2.9508 -3.5125 0.2701 C 0 0 0 0 0 0 3.7039 1.3945 0.2427 C 0 0 0 0 0 0 3.6868 2.3956 0.9839 O 0 0 0 0 0 0 1.6735 -3.1129 -0.3376 N 0 3 0 0 0 0 4.6251 0.9504 -0.4734 O 0 5 0 0 0 0 -4.2851 1.1830 1.0197 H 0 0 0 0 0 0 -4.9719 1.6354 -0.5386 H 0 0 0 0 0 0 -3.7230 0.4031 -0.4583 H 0 0 0 0 0 0 -2.7667 2.5469 -1.2630 H 0 0 0 0 0 0 -2.7303 4.5720 0.1630 H 0 0 0 0 0 0 -4.3838 4.0988 -0.1983 H 0 0 0 0 0 0 -3.6961 3.7541 1.3873 H 0 0 0 0 0 0 -1.8234 1.8821 1.5587 H 0 0 0 0 0 0 -0.9272 2.8391 0.3850 H 0 0 0 0 0 0 -0.3271 0.0901 1.5964 H 0 0 0 0 0 0 1.1354 2.0981 0.7589 H 0 0 0 0 0 0 3.5322 -1.2633 0.4193 H 0 0 0 0 0 0 2.8380 -0.9603 -1.1593 H 0 0 0 0 0 0 1.4281 -1.9428 1.3709 H 0 0 0 0 0 0 0.1039 -0.9994 -1.2130 H 0 0 0 0 0 0 -1.8582 -1.2789 0.5519 H 0 0 0 0 0 0 -3.1349 -3.4182 1.3405 H 0 0 0 0 0 0 -3.6455 -2.8622 -0.2626 H 0 0 0 0 0 0 -3.1622 -4.5421 -0.0212 H 0 0 0 0 0 0 1.9419 -2.9660 -1.2978 H 0 0 0 0 0 0 2.3915 -3.6198 0.1532 H 0 0 0 0 0 0 0.7841 -3.6242 -0.3331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 M CHG 2 18 1 19 -1 M END > ZINC04134485 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_5_11_7_29 > 10_S_18_11_9_33 > 11_R_12_6_10_34 > -108.92 > 9.67057e-05 > 1 $$$$ ZINC04134486 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 3.8051 -1.6259 -0.3297 C 0 0 0 0 0 0 2.7740 -2.7526 -0.1725 C 0 0 0 0 0 0 1.5096 -2.3093 0.5786 C 0 0 2 0 0 0 0.5493 -3.4857 0.7996 C 0 0 0 0 0 0 0.9142 -1.2836 -0.2118 O 0 0 0 0 0 0 -0.0316 -0.4391 0.4358 C 0 0 2 0 0 0 -1.4606 -0.8840 0.2211 C 0 0 0 0 0 0 -2.4746 -0.0431 -0.0451 C 0 0 0 0 0 0 -2.2819 1.4493 -0.1914 C 0 0 0 0 0 0 -0.9243 1.9408 0.3131 C 0 0 1 0 0 0 0.2243 0.9811 -0.1171 C 0 0 1 0 0 0 1.5829 1.3240 0.3242 N 0 0 0 0 0 0 2.2945 2.4511 0.2410 C 0 0 0 0 0 0 1.8149 3.5187 -0.1324 O 0 0 0 0 0 0 3.7573 2.3671 0.6479 C 0 0 0 0 0 0 -3.9362 -0.5211 -0.2447 C 0 0 0 0 0 0 -4.2531 -1.5587 0.3676 O 0 0 0 0 0 0 -0.7598 3.3093 -0.1895 N 0 3 0 0 0 0 -4.6342 0.2217 -0.9659 O 0 5 0 0 0 0 4.1112 -1.2301 0.6386 H 0 0 0 0 0 0 4.6986 -1.9908 -0.8369 H 0 0 0 0 0 0 3.4037 -0.8050 -0.9242 H 0 0 0 0 0 0 3.2394 -3.5839 0.3588 H 0 0 0 0 0 0 2.5000 -3.1357 -1.1567 H 0 0 0 0 0 0 1.8167 -1.9105 1.5470 H 0 0 0 0 0 0 -0.2795 -3.2122 1.4518 H 0 0 0 0 0 0 0.1327 -3.8397 -0.1441 H 0 0 0 0 0 0 1.0573 -4.3251 1.2745 H 0 0 0 0 0 0 0.1310 -0.4368 1.5156 H 0 0 0 0 0 0 -1.6874 -1.9371 0.3080 H 0 0 0 0 0 0 -2.4161 1.6652 -1.2533 H 0 0 0 0 0 0 -3.0929 1.9587 0.3341 H 0 0 0 0 0 0 -0.9439 1.9772 1.4038 H 0 0 0 0 0 0 0.2355 0.9209 -1.2075 H 0 0 0 0 0 0 2.0986 0.4982 0.6034 H 0 0 0 0 0 0 3.8522 2.0423 1.6843 H 0 0 0 0 0 0 4.2923 1.6623 0.0107 H 0 0 0 0 0 0 4.2388 3.3410 0.5521 H 0 0 0 0 0 0 -1.3589 3.9462 0.3092 H 0 0 0 0 0 0 0.2285 3.5632 -0.0811 H 0 0 0 0 0 0 -0.9789 3.3190 -1.1731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 M CHG 2 18 1 19 -1 M END > ZINC04134486 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_5_2_4_25 > 6_R_5_11_7_29 > 10_S_18_11_9_33 > 11_R_12_6_10_34 > -109.961 > 6.95792e-05 > 1 $$$$ ZINC03929509 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 -0.4155 -3.6213 -0.9729 C 0 0 0 0 0 0 1.0323 -3.4968 -0.4805 C 0 0 0 0 0 0 1.2466 -2.3281 0.4963 C 0 0 0 0 0 0 2.6969 -2.3022 1.0135 C 0 0 0 0 0 0 2.9646 -1.2306 2.0784 C 0 0 0 0 0 0 0.9980 -1.1251 -0.2251 O 0 0 0 0 0 0 0.1623 -0.1683 0.4227 C 0 0 2 0 0 0 -1.2880 -0.6036 0.5099 C 0 0 0 0 0 0 -2.3344 0.1841 0.1987 C 0 0 0 0 0 0 -2.1678 1.6127 -0.2768 C 0 0 0 0 0 0 -0.7721 2.1605 0.0145 C 0 0 1 0 0 0 0.3074 1.1239 -0.4052 C 0 0 1 0 0 0 1.7261 1.5092 -0.3768 N 0 0 0 0 0 0 2.3607 2.6166 0.0228 C 0 0 0 0 0 0 1.7774 3.6611 0.3044 O 0 0 0 0 0 0 3.8781 2.5454 0.0943 C 0 0 0 0 0 0 -3.8073 -0.2938 0.2959 C 0 0 0 0 0 0 -4.0230 -1.2224 1.0981 O 0 0 0 0 0 0 -0.6361 3.4529 -0.6655 N 0 3 0 0 0 0 -4.6088 0.3333 -0.4274 O 0 5 0 0 0 0 -0.7335 -2.7244 -1.5054 H 0 0 0 0 0 0 -0.5266 -4.4653 -1.6534 H 0 0 0 0 0 0 -1.1058 -3.7747 -0.1425 H 0 0 0 0 0 0 1.6961 -3.3871 -1.3386 H 0 0 0 0 0 0 1.3125 -4.4318 0.0061 H 0 0 0 0 0 0 0.5680 -2.4511 1.3425 H 0 0 0 0 0 0 2.9329 -3.2760 1.4449 H 0 0 0 0 0 0 3.3847 -2.1683 0.1779 H 0 0 0 0 0 0 3.9805 -1.3157 2.4648 H 0 0 0 0 0 0 2.8516 -0.2265 1.6738 H 0 0 0 0 0 0 2.2807 -1.3355 2.9215 H 0 0 0 0 0 0 0.5096 0.0047 1.4422 H 0 0 0 0 0 0 -1.4951 -1.6052 0.8616 H 0 0 0 0 0 0 -2.3921 1.6160 -1.3451 H 0 0 0 0 0 0 -2.9276 2.2321 0.2053 H 0 0 0 0 0 0 -0.6820 2.3392 1.0880 H 0 0 0 0 0 0 0.1049 0.8572 -1.4445 H 0 0 0 0 0 0 2.3176 0.7083 -0.5676 H 0 0 0 0 0 0 4.1934 1.7941 0.8188 H 0 0 0 0 0 0 4.2997 2.2908 -0.8783 H 0 0 0 0 0 0 4.2930 3.5057 0.4028 H 0 0 0 0 0 0 -1.3453 4.0862 -0.3329 H 0 0 0 0 0 0 0.2944 3.7897 -0.4025 H 0 0 0 0 0 0 -0.6996 3.3254 -1.6620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 M CHG 2 19 1 20 -1 M END > ZINC03929509 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_6_12_8_32 > 11_S_19_12_10_36 > 12_R_13_7_11_37 > -111.479 > 0.000147303 > 1 $$$$ ZINC04134487 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 -6.8937 -2.0757 -0.1821 C 0 0 0 0 0 0 -5.7625 -1.2074 0.3800 C 0 0 0 0 0 0 -4.4255 -1.4502 -0.3354 C 0 0 0 0 0 0 -3.2901 -0.5820 0.2259 C 0 0 0 0 0 0 -1.9556 -0.8244 -0.4871 C 0 0 0 0 0 0 -0.9805 0.0282 0.0980 O 0 0 0 0 0 0 0.2780 0.0579 -0.5664 C 0 0 2 0 0 0 1.0248 -1.2593 -0.5157 C 0 0 0 0 0 0 2.3346 -1.3724 -0.2381 C 0 0 0 0 0 0 3.2047 -0.1801 0.0841 C 0 0 0 0 0 0 2.5727 1.1509 -0.3216 C 0 0 1 0 0 0 1.0712 1.2144 0.0875 C 0 0 1 0 0 0 0.3415 2.4375 -0.2738 N 0 0 0 0 0 0 0.5953 3.7268 -0.0335 C 0 0 0 0 0 0 1.6563 4.1197 0.4454 O 0 0 0 0 0 0 -0.4962 4.7205 -0.3987 C 0 0 0 0 0 0 3.0790 -2.7330 -0.2219 C 0 0 0 0 0 0 2.6044 -3.6157 -0.9619 O 0 0 0 0 0 0 3.3886 2.2062 0.2895 N 0 3 0 0 0 0 4.0948 -2.7640 0.5032 O 0 5 0 0 0 0 -7.8294 -1.8850 0.3443 H 0 0 0 0 0 0 -7.0613 -1.8721 -1.2402 H 0 0 0 0 0 0 -6.6662 -3.1372 -0.0773 H 0 0 0 0 0 0 -5.6505 -1.4112 1.4459 H 0 0 0 0 0 0 -6.0407 -0.1562 0.2950 H 0 0 0 0 0 0 -4.5417 -1.2521 -1.4018 H 0 0 0 0 0 0 -4.1523 -2.5030 -0.2468 H 0 0 0 0 0 0 -3.1671 -0.7859 1.2905 H 0 0 0 0 0 0 -3.5586 0.4714 0.1416 H 0 0 0 0 0 0 -2.0576 -0.6125 -1.5527 H 0 0 0 0 0 0 -1.6700 -1.8714 -0.3822 H 0 0 0 0 0 0 0.1190 0.2787 -1.6240 H 0 0 0 0 0 0 0.4842 -2.1639 -0.7588 H 0 0 0 0 0 0 3.3972 -0.2268 1.1577 H 0 0 0 0 0 0 4.1700 -0.3079 -0.4115 H 0 0 0 0 0 0 2.6333 1.2565 -1.4064 H 0 0 0 0 0 0 1.0055 1.0951 1.1711 H 0 0 0 0 0 0 -0.5834 2.2304 -0.6307 H 0 0 0 0 0 0 -0.7064 4.6877 -1.4679 H 0 0 0 0 0 0 -1.4149 4.4985 0.1452 H 0 0 0 0 0 0 -0.1910 5.7362 -0.1441 H 0 0 0 0 0 0 4.2630 2.3083 -0.1987 H 0 0 0 0 0 0 2.8431 3.0749 0.2665 H 0 0 0 0 0 0 3.5518 1.9679 1.2549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 M CHG 2 19 1 20 -1 M END > ZINC04134487 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_6_12_8_32 > 11_S_19_12_10_36 > 12_R_13_7_11_37 > -106.492 > 9.86819e-05 > 1 $$$$ ZINC03833961 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 3.9691 -1.6393 0.5375 C 0 0 0 0 0 0 2.6871 -0.8780 0.8419 C 0 0 0 0 0 0 2.6024 -0.2194 1.8743 O 0 0 0 0 0 0 1.7109 -0.9814 -0.0693 N 0 0 0 0 0 0 0.3979 -0.4351 0.0180 C 0 0 0 0 0 0 -0.7339 -1.2942 -0.1050 C 0 0 0 0 0 0 -2.0301 -0.7461 -0.0069 C 0 0 0 0 0 0 -2.2282 0.6350 0.1824 C 0 0 0 0 0 0 -1.1078 1.4812 0.2714 C 0 0 0 0 0 0 0.1980 0.9673 0.1676 C 0 0 0 0 0 0 1.2346 1.8672 0.2477 O 0 0 0 0 0 0 1.9644 2.1648 -0.8430 C 0 0 0 0 0 0 1.8657 1.6533 -1.9596 O 0 0 0 0 0 0 3.0077 3.2329 -0.5581 C 0 0 0 0 0 0 -3.6159 1.1988 0.2708 C 0 0 0 0 0 0 -3.7504 2.4303 0.4381 O 0 0 0 0 0 0 -0.6048 -2.7498 -0.3287 N 0 3 0 0 0 0 -1.4269 -3.4948 0.1947 O 0 0 0 0 0 0 0.3154 -3.1576 -1.0368 O 0 5 0 0 0 0 -4.5826 0.4132 0.1657 O 0 5 0 0 0 0 4.4123 -1.2806 -0.3914 H 0 0 0 0 0 0 4.6939 -1.4974 1.3395 H 0 0 0 0 0 0 3.7665 -2.7062 0.4445 H 0 0 0 0 0 0 1.8541 -1.6464 -0.8156 H 0 0 0 0 0 0 -2.8971 -1.3878 -0.0863 H 0 0 0 0 0 0 -1.2659 2.5420 0.4068 H 0 0 0 0 0 0 3.6346 2.9273 0.2792 H 0 0 0 0 0 0 3.6387 3.3899 -1.4322 H 0 0 0 0 0 0 2.5181 4.1726 -0.3046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 3 17 1 19 -1 20 -1 M END > ZINC03833961 > 1 > CORINA 3.44 0027 09.01.2008 > 0.95 > -21.2709 > 0.000105747 > 1 $$$$ ZINC04134501 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 3.3488 -3.3953 -0.8184 C 0 0 0 0 0 0 2.5788 -2.3646 -0.0063 C 0 0 0 0 0 0 2.3805 -2.5516 1.1897 O 0 0 0 0 0 0 2.1503 -1.2872 -0.6685 N 0 0 0 0 0 0 1.4634 -0.1358 -0.0848 C 0 0 1 0 0 0 2.0764 1.1256 -0.7107 C 0 0 1 0 0 0 1.1991 2.3207 -0.4587 C 0 0 0 0 0 0 -0.1043 2.2377 -0.1334 C 0 0 0 0 0 0 -0.7531 1.0257 -0.0459 O 0 0 0 0 0 0 -0.0560 -0.1778 -0.3802 C 0 0 2 0 0 0 -0.8379 -1.2659 0.3886 C 0 0 2 0 0 0 -2.2523 -1.4865 -0.1932 C 0 0 2 0 0 0 -3.1459 -2.4001 0.6623 C 0 0 0 0 0 0 -4.3380 -2.6724 -0.0672 O 0 0 0 0 0 0 -2.1882 -2.1739 -1.4248 O 0 0 0 0 0 0 -0.9445 -0.8063 1.7236 O 0 0 0 0 0 0 -0.9657 3.5043 0.1646 C 0 0 0 0 0 0 -0.4352 4.6090 -0.0823 O 0 0 0 0 0 0 3.3578 1.3430 -0.1577 O 0 0 0 0 0 0 -2.0929 3.2815 0.6575 O 0 5 0 0 0 0 4.2461 -2.9490 -1.2465 H 0 0 0 0 0 0 3.6509 -4.2282 -0.1832 H 0 0 0 0 0 0 2.7278 -3.7872 -1.6236 H 0 0 0 0 0 0 2.4003 -1.1964 -1.6389 H 0 0 0 0 0 0 1.5997 -0.1048 0.9984 H 0 0 0 0 0 0 2.1706 1.0253 -1.7929 H 0 0 0 0 0 0 1.6546 3.2985 -0.5412 H 0 0 0 0 0 0 -0.1841 -0.3343 -1.4526 H 0 0 0 0 0 0 -0.2992 -2.2134 0.3869 H 0 0 0 0 0 0 -2.7518 -0.5271 -0.3447 H 0 0 0 0 0 0 -3.3888 -1.9239 1.6139 H 0 0 0 0 0 0 -2.6336 -3.3354 0.8945 H 0 0 0 0 0 0 -4.8252 -1.8609 -0.1263 H 0 0 0 0 0 0 -3.0123 -2.6534 -1.4438 H 0 0 0 0 0 0 -1.0800 0.1368 1.6431 H 0 0 0 0 0 0 3.2352 1.5074 0.7662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 19 36 1 0 0 0 M CHG 1 20 -1 M END > ZINC04134501 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_4_10_6_25 > 6_R_19_5_7_26 > 10_S_9_11_5_28 > 11_R_16_12_10_29 > 12_S_15_11_13_30 > -20.1617 > 8.11243e-05 > 1 $$$$ ZINC02047891 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 3.6075 -1.2225 1.0979 C 0 0 0 0 0 0 3.4862 0.2699 1.4623 C 0 0 0 0 0 0 3.0843 1.2224 0.2977 C 0 0 0 0 0 0 4.0643 1.1662 -0.9022 C 0 0 0 0 0 0 5.5198 1.5140 -0.5507 C 0 0 0 0 0 0 1.6162 1.0933 -0.1736 C 0 0 0 0 0 0 1.2490 1.7338 -1.1590 O 0 0 0 0 0 0 0.8042 0.3165 0.5625 N 0 0 0 0 0 0 -0.5266 -0.1425 0.3438 C 0 0 0 0 0 0 -0.7709 -1.4541 0.7973 C 0 0 0 0 0 0 -2.0488 -2.0378 0.7101 C 0 0 0 0 0 0 -3.1066 -1.2839 0.1641 C 0 0 0 0 0 0 -2.8881 0.0352 -0.2787 C 0 0 0 0 0 0 -1.6046 0.6258 -0.1826 C 0 0 0 0 0 0 -1.3613 1.9448 -0.6377 N 0 0 0 0 0 0 -2.1873 2.9962 -0.7288 C 0 0 0 0 0 0 -3.3653 3.0047 -0.3784 O 0 0 0 0 0 0 -1.5694 4.2681 -1.2923 C 0 0 0 0 0 0 -2.2695 -3.4429 1.1973 C 0 0 0 0 0 0 -3.4103 -3.9445 1.0945 O 0 0 0 0 0 0 -1.2979 -4.0597 1.6906 O 0 5 0 0 0 0 2.6875 -1.6291 0.6772 H 0 0 0 0 0 0 4.4034 -1.3939 0.3732 H 0 0 0 0 0 0 3.8457 -1.8157 1.9815 H 0 0 0 0 0 0 4.4372 0.6013 1.8789 H 0 0 0 0 0 0 2.7843 0.3796 2.2904 H 0 0 0 0 0 0 3.1394 2.2354 0.6986 H 0 0 0 0 0 0 4.0250 0.1815 -1.3694 H 0 0 0 0 0 0 3.7355 1.8643 -1.6739 H 0 0 0 0 0 0 5.5884 2.4912 -0.0722 H 0 0 0 0 0 0 5.9611 0.7761 0.1190 H 0 0 0 0 0 0 6.1350 1.5425 -1.4503 H 0 0 0 0 0 0 1.2840 -0.1825 1.2951 H 0 0 0 0 0 0 0.0254 -2.0485 1.2221 H 0 0 0 0 0 0 -4.0881 -1.7312 0.0937 H 0 0 0 0 0 0 -3.7230 0.5787 -0.6937 H 0 0 0 0 0 0 -0.3895 2.0965 -0.9044 H 0 0 0 0 0 0 -0.7762 4.6259 -0.6363 H 0 0 0 0 0 0 -1.1494 4.0803 -2.2804 H 0 0 0 0 0 0 -2.3226 5.0510 -1.3818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 19 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 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 1 21 -1 M END > ZINC02047891 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -19.5532 > 0.000108362 > 1 $$$$ ZINC01703370 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 2.3689 -3.5167 -1.7729 C 0 0 0 0 0 0 1.8914 -2.7718 -0.5353 C 0 0 0 0 0 0 1.6641 -3.3895 0.5017 O 0 0 0 0 0 0 1.7318 -1.4531 -0.6642 N 0 0 0 0 0 0 1.3020 -0.5272 0.3787 C 0 0 1 0 0 0 2.2621 0.6779 0.3367 C 0 0 1 0 0 0 1.6893 1.8766 1.1078 C 0 0 0 0 0 0 0.2689 2.2160 0.6142 C 0 0 2 0 0 0 -0.5455 1.0928 0.7830 O 0 0 0 0 0 0 -0.1646 -0.1014 0.0834 C 0 0 2 0 0 0 -1.2068 -1.1592 0.5150 C 0 0 2 0 0 0 -2.5606 -1.0076 -0.2148 C 0 0 2 0 0 0 -3.6932 -1.8440 0.4057 C 0 0 0 0 0 0 -4.8077 -1.8811 -0.4833 O 0 0 0 0 0 0 -2.4811 -1.5125 -1.5284 O 0 0 0 0 0 0 -1.3842 -0.9631 1.9065 O 0 0 0 0 0 0 0.2108 2.8104 -0.8758 C 0 0 0 0 0 0 -0.3815 3.9153 -0.9506 O 0 0 0 0 0 0 -0.2402 3.2851 1.3514 O 0 0 0 0 0 0 3.5055 0.3230 0.9251 O 0 0 0 0 0 0 0.7761 2.1772 -1.7902 O 0 5 0 0 0 0 1.6531 -3.3968 -2.5862 H 0 0 0 0 0 0 3.3377 -3.1359 -2.0953 H 0 0 0 0 0 0 2.4712 -4.5807 -1.5598 H 0 0 0 0 0 0 1.9191 -1.0228 -1.5572 H 0 0 0 0 0 0 1.3483 -0.9836 1.3700 H 0 0 0 0 0 0 2.4772 0.9607 -0.6923 H 0 0 0 0 0 0 2.3193 2.7567 0.9775 H 0 0 0 0 0 0 1.6341 1.6599 2.1747 H 0 0 0 0 0 0 -0.2740 0.0601 -0.9895 H 0 0 0 0 0 0 -0.8313 -2.1697 0.3519 H 0 0 0 0 0 0 -2.8583 0.0422 -0.2541 H 0 0 0 0 0 0 -3.3518 -2.8621 0.6015 H 0 0 0 0 0 0 -3.9929 -1.4180 1.3647 H 0 0 0 0 0 0 -5.5216 -2.3124 -0.0381 H 0 0 0 0 0 0 -3.3976 -1.6747 -1.7362 H 0 0 0 0 0 0 -1.2292 -0.0257 2.0088 H 0 0 0 0 0 0 -0.4891 3.8431 0.5876 H 0 0 0 0 0 0 4.1078 1.0315 0.7607 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 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 M CHG 1 21 -1 M END > ZINC01703370 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_4_10_6_26 > 6_R_20_5_7_27 > 8_S_9_19_17_7 > 10_S_9_11_5_30 > 11_R_16_12_10_31 > 12_S_15_11_13_32 > -34.7455 > 0.000116187 > 1 $$$$ ZINC03833967 3D Structure written by MMmdl. 47 47 0 0 1 0 999 V2000 0.0917 3.7153 1.2291 C 0 0 0 0 0 0 1.5049 3.4596 0.6897 C 0 0 0 0 0 0 1.5770 2.3254 -0.3481 C 0 0 0 0 0 0 3.0120 2.1892 -0.8942 C 0 0 0 0 0 0 3.1861 1.1222 -1.9825 C 0 0 0 0 0 0 1.2143 1.1209 0.3212 O 0 0 0 0 0 0 0.3617 0.2348 -0.3953 C 0 0 2 0 0 0 -1.0674 0.7416 -0.4074 C 0 0 0 0 0 0 -2.1238 -0.0823 -0.3367 C 0 0 0 0 0 0 -1.9366 -1.5877 -0.2941 C 0 0 2 0 0 0 -0.8385 -1.8354 0.7484 C 0 0 1 0 0 0 0.5062 -1.1460 0.3291 C 0 0 1 0 0 0 1.3171 -2.0256 -0.5089 N 0 0 0 0 0 0 1.9258 -3.1277 -0.0628 C 0 0 0 0 0 0 1.7904 -3.5241 1.0920 O 0 0 0 0 0 0 2.7922 -3.8928 -1.0508 C 0 0 0 0 0 0 -1.6817 -2.1888 -1.6887 C 0 0 0 0 0 0 -3.4420 0.4219 0.2525 C 0 0 0 0 0 0 -4.3160 0.8339 -0.5232 O 0 0 0 0 0 0 -1.3435 -1.2843 2.0264 N 0 3 0 0 0 0 -3.4520 0.2111 1.4898 O 0 5 0 0 0 0 -0.3086 2.8340 1.7305 H 0 0 0 0 0 0 0.0932 4.5318 1.9513 H 0 0 0 0 0 0 -0.5951 3.9876 0.4271 H 0 0 0 0 0 0 2.1727 3.2375 1.5229 H 0 0 0 0 0 0 1.8745 4.3829 0.2417 H 0 0 0 0 0 0 0.8932 2.5570 -1.1674 H 0 0 0 0 0 0 3.3222 3.1500 -1.3074 H 0 0 0 0 0 0 3.6987 1.9793 -0.0731 H 0 0 0 0 0 0 3.0333 0.1211 -1.5816 H 0 0 0 0 0 0 2.4872 1.2771 -2.8049 H 0 0 0 0 0 0 4.1949 1.1553 -2.3947 H 0 0 0 0 0 0 0.6779 0.1658 -1.4366 H 0 0 0 0 0 0 -1.2273 1.8034 -0.2892 H 0 0 0 0 0 0 -2.8629 -2.0473 0.0614 H 0 0 0 0 0 0 -0.7032 -2.9062 0.9016 H 0 0 0 0 0 0 1.0895 -0.9895 1.2396 H 0 0 0 0 0 0 1.4581 -1.7458 -1.4679 H 0 0 0 0 0 0 2.1976 -4.2386 -1.8964 H 0 0 0 0 0 0 3.5996 -3.2615 -1.4221 H 0 0 0 0 0 0 3.2375 -4.7643 -0.5696 H 0 0 0 0 0 0 -1.4965 -3.2616 -1.6311 H 0 0 0 0 0 0 -2.5541 -2.0416 -2.3276 H 0 0 0 0 0 0 -0.8373 -1.7256 -2.1970 H 0 0 0 0 0 0 -2.0524 -0.5639 1.7912 H 0 0 0 0 0 0 -1.8499 -1.9814 2.5431 H 0 0 0 0 0 0 -0.6148 -0.8643 2.5757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 M CHG 2 20 1 21 -1 M END > ZINC03833967 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_6_12_8_33 > 10_R_11_9_17_35 > 11_S_20_12_10_36 > 12_R_13_7_11_37 > -123.432 > 9.8088e-05 > 1 $$$$ ZINC04134499 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -0.2082 -4.5695 1.2177 C 0 0 0 0 0 0 0.5701 -3.5341 0.4202 C 0 0 0 0 0 0 1.4854 -3.8804 -0.3189 O 0 0 0 0 0 0 0.1995 -2.2585 0.5643 N 0 0 0 0 0 0 0.8032 -1.1262 -0.1341 C 0 0 1 0 0 0 0.2101 -1.0258 -1.5578 C 0 0 1 0 0 0 -1.2773 -0.6701 -1.4816 C 0 0 0 0 0 0 -1.5228 0.5229 -0.5419 C 0 0 2 0 0 0 -0.8889 0.3693 0.7408 O 0 0 0 0 0 0 0.5303 0.1485 0.7069 C 0 0 2 0 0 0 1.2782 1.4506 0.2908 C 0 0 2 0 0 0 2.8225 1.3219 0.2135 C 0 0 2 0 0 0 3.5581 2.6675 0.0613 C 0 0 0 0 0 0 4.9117 2.4157 -0.3062 O 0 0 0 0 0 0 3.2290 0.6222 -0.9425 O 0 0 0 0 0 0 0.9684 2.3812 1.3103 O 0 0 0 0 0 0 -3.3105 0.6590 -0.0996 P 0 0 0 0 0 0 -4.0541 -0.6263 -0.0607 O 0 0 0 0 0 0 0.8719 -0.0551 -2.3421 O 0 0 0 0 0 0 -3.2093 1.4440 1.3022 O 0 0 0 0 0 0 -3.8914 1.7789 -1.1005 O 0 0 0 0 0 0 -1.2674 -4.5334 0.9627 H 0 0 0 0 0 0 0.1601 -5.5720 0.9975 H 0 0 0 0 0 0 -0.0957 -4.3934 2.2873 H 0 0 0 0 0 0 -0.5803 -2.0465 1.1675 H 0 0 0 0 0 0 1.8751 -1.3193 -0.1858 H 0 0 0 0 0 0 0.3346 -1.9780 -2.0770 H 0 0 0 0 0 0 -1.8262 -1.5376 -1.1132 H 0 0 0 0 0 0 -1.6814 -0.4637 -2.4731 H 0 0 0 0 0 0 -1.2200 1.4563 -1.0152 H 0 0 0 0 0 0 0.8385 -0.0758 1.7302 H 0 0 0 0 0 0 0.9115 1.8543 -0.6518 H 0 0 0 0 0 0 3.2055 0.8017 1.0934 H 0 0 0 0 0 0 3.0842 3.2826 -0.7061 H 0 0 0 0 0 0 3.5195 3.2320 0.9947 H 0 0 0 0 0 0 5.3779 3.2406 -0.3182 H 0 0 0 0 0 0 4.1219 0.9530 -1.0624 H 0 0 0 0 0 0 0.0266 2.3810 1.4061 H 0 0 0 0 0 0 1.7991 -0.0467 -2.0994 H 0 0 0 0 0 0 -2.4452 1.1309 1.7628 H 0 0 0 0 0 0 -4.7858 1.5857 -1.3287 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 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 17 21 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC04134499 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_4_10_6_26 > 6_R_19_5_7_27 > 8_R_17_9_7_30 > 10_S_9_11_5_31 > 11_R_16_12_10_32 > 12_S_15_11_13_33 > -60.76 > 8.23243e-05 > 1 $$$$ ZINC04134498 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 -2.8719 1.0151 2.2368 C 0 0 0 0 0 0 -2.7434 2.0860 1.1455 C 0 0 0 0 0 0 -1.3277 2.2431 0.5545 C 0 0 0 0 0 0 -1.2807 3.4467 -0.4037 C 0 0 0 0 0 0 0.1143 3.7178 -0.9810 C 0 0 0 0 0 0 -1.0073 1.0930 -0.2229 O 0 0 0 0 0 0 -0.1737 0.1058 0.3898 C 0 0 1 0 0 0 -0.3913 -1.1669 -0.4542 C 0 0 1 0 0 0 0.6157 -2.2680 -0.0244 C 0 0 2 0 0 0 2.0380 -1.8038 -0.3169 C 0 0 0 0 0 0 2.2883 -0.3829 0.1424 C 0 0 0 0 0 0 1.3038 0.4829 0.4612 C 0 0 0 0 0 0 1.6280 1.7263 0.8522 F 0 0 0 0 0 0 3.7899 -0.0672 0.1971 C 0 0 0 0 0 0 4.3426 -0.4408 1.2507 O 0 0 0 0 0 0 -1.8315 -1.4735 -0.4606 N 0 0 0 0 0 0 -2.5362 -2.5279 -0.0354 C 0 0 0 0 0 0 -2.0164 -3.5895 0.3004 O 0 0 0 0 0 0 -4.0488 -2.3736 -0.0082 C 0 0 0 0 0 0 4.2930 0.1800 -0.9168 O 0 5 0 0 0 0 0.4009 -3.5569 -0.6928 N 0 3 0 0 0 0 -2.1407 1.1728 3.0306 H 0 0 0 0 0 0 -3.8624 1.0471 2.6915 H 0 0 0 0 0 0 -2.7318 0.0124 1.8389 H 0 0 0 0 0 0 -3.0432 3.0400 1.5817 H 0 0 0 0 0 0 -3.4585 1.8852 0.3471 H 0 0 0 0 0 0 -0.6162 2.4090 1.3642 H 0 0 0 0 0 0 -1.9831 3.2917 -1.2232 H 0 0 0 0 0 0 -1.6153 4.3427 0.1205 H 0 0 0 0 0 0 0.8295 3.9508 -0.1916 H 0 0 0 0 0 0 0.4953 2.8544 -1.5274 H 0 0 0 0 0 0 0.0966 4.5632 -1.6685 H 0 0 0 0 0 0 -0.4965 -0.0841 1.4132 H 0 0 0 0 0 0 -0.1565 -0.9029 -1.4876 H 0 0 0 0 0 0 0.5135 -2.4346 1.0503 H 0 0 0 0 0 0 2.2637 -1.8287 -1.3847 H 0 0 0 0 0 0 2.7613 -2.4610 0.1720 H 0 0 0 0 0 0 -2.3748 -0.6485 -0.6901 H 0 0 0 0 0 0 -4.3395 -1.5214 0.6066 H 0 0 0 0 0 0 -4.4390 -2.2261 -1.0154 H 0 0 0 0 0 0 -4.5175 -3.2653 0.4099 H 0 0 0 0 0 0 0.4688 -3.4480 -1.6915 H 0 0 0 0 0 0 1.0692 -4.2304 -0.3532 H 0 0 0 0 0 0 -0.5471 -3.8352 -0.4241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 M CHG 2 20 -1 21 1 M END > ZINC04134498 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7_S_6_12_8_33 > 8_R_16_7_9_34 > 9_S_21_8_10_35 > -94.7685 > 4.87431e-05 > 1 $$$$ ZINC04134497 3D Structure written by MMmdl. 47 47 0 0 1 0 999 V2000 -0.3644 -4.0004 1.0134 C 0 0 0 0 0 0 -1.6456 -3.3782 0.4454 C 0 0 0 0 0 0 -1.4054 -2.1863 -0.5027 C 0 0 0 0 0 0 -2.7646 -1.7133 -1.0729 C 0 0 0 0 0 0 -2.7022 -0.7794 -2.2905 C 0 0 0 0 0 0 -0.7889 -1.1793 0.2996 O 0 0 0 0 0 0 -0.0141 -0.1597 -0.3395 C 0 0 1 0 0 0 -0.2851 1.0933 0.5202 C 0 0 1 0 0 0 0.6925 2.2316 0.1394 C 0 0 2 0 0 0 2.1074 1.7927 0.4796 C 0 0 0 0 0 0 2.4275 0.4251 -0.0829 C 0 0 0 0 0 0 1.4818 -0.4721 -0.4606 C 0 0 0 0 0 0 1.8243 -1.8142 -1.0913 C 0 0 0 0 0 0 3.9574 0.2411 -0.1923 C 0 0 0 0 0 0 4.5180 -0.0584 0.8796 O 0 0 0 0 0 0 -1.7330 1.3560 0.5186 N 0 0 0 0 0 0 -2.4674 2.3967 0.1106 C 0 0 0 0 0 0 -1.9805 3.4815 -0.1994 O 0 0 0 0 0 0 -3.9741 2.1947 0.0692 C 0 0 0 0 0 0 4.4473 0.6789 -1.2517 O 0 5 0 0 0 0 0.4219 3.4975 0.8290 N 0 3 0 0 0 0 0.2353 -3.2620 1.5471 H 0 0 0 0 0 0 -0.5988 -4.8021 1.7137 H 0 0 0 0 0 0 0.2509 -4.4285 0.2220 H 0 0 0 0 0 0 -2.2819 -3.0616 1.2726 H 0 0 0 0 0 0 -2.1962 -4.1598 -0.0794 H 0 0 0 0 0 0 -0.7572 -2.5118 -1.3152 H 0 0 0 0 0 0 -3.3186 -2.5965 -1.3945 H 0 0 0 0 0 0 -3.3679 -1.2636 -0.2842 H 0 0 0 0 0 0 -2.4009 0.2315 -2.0266 H 0 0 0 0 0 0 -2.0111 -1.1582 -3.0445 H 0 0 0 0 0 0 -3.6835 -0.7001 -2.7591 H 0 0 0 0 0 0 -0.3572 0.0192 -1.3556 H 0 0 0 0 0 0 -0.0586 0.8164 1.5521 H 0 0 0 0 0 0 0.6225 2.4157 -0.9349 H 0 0 0 0 0 0 2.2765 1.7400 1.5568 H 0 0 0 0 0 0 2.8272 2.5142 0.0845 H 0 0 0 0 0 0 1.5015 -2.6272 -0.4477 H 0 0 0 0 0 0 1.3402 -1.9135 -2.0621 H 0 0 0 0 0 0 2.8935 -1.9471 -1.2550 H 0 0 0 0 0 0 -2.2496 0.5100 0.7287 H 0 0 0 0 0 0 -4.2346 1.3710 -0.5959 H 0 0 0 0 0 0 -4.3614 1.9753 1.0643 H 0 0 0 0 0 0 -4.4713 3.0934 -0.2978 H 0 0 0 0 0 0 1.0789 4.1957 0.5191 H 0 0 0 0 0 0 -0.5274 3.7515 0.5425 H 0 0 0 0 0 0 0.4699 3.3658 1.8257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 M CHG 2 20 -1 21 1 M END > ZINC04134497 > 1 > CORINA 3.44 0027 09.01.2008 > 0.96 > 7_R_6_8_12_33 > 8_R_16_7_9_34 > 9_S_21_8_10_35 > -94.6943 > 7.9723e-05 > 1 $$$$ ZINC04134493 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -5.8913 -1.4216 0.1667 C 0 0 0 0 0 0 -4.6104 -0.7521 0.6783 C 0 0 0 0 0 0 -3.5442 -0.6061 -0.4120 C 0 0 0 0 0 0 -2.4093 0.0258 0.1616 O 0 0 0 0 0 0 -1.3615 0.3234 -0.7527 C 0 0 2 0 0 0 -0.7751 -0.9448 -1.3861 C 0 0 0 0 0 0 0.3092 -1.5413 -0.8629 C 0 0 0 0 0 0 0.8607 -0.9881 0.4138 C 0 0 0 0 0 0 1.1026 0.4780 0.0522 C 0 0 1 0 0 0 -0.2802 1.1914 0.0118 C 0 0 1 0 0 0 -0.1807 2.4950 -0.6463 N 0 0 0 0 0 0 0.2821 3.6331 -0.1174 C 0 0 0 0 0 0 0.7980 3.7098 0.9944 O 0 0 0 0 0 0 0.1611 4.8779 -0.9837 C 0 0 0 0 0 0 3.3236 0.7661 0.7113 C 0 3 0 0 0 0 3.8211 -0.0905 -0.2419 N 0 0 0 0 0 0 4.2873 1.3459 1.4887 N 0 0 0 0 0 0 1.3008 -2.4206 -1.6534 C 0 0 0 0 0 0 0.8362 -3.3740 -2.2997 O 0 0 0 0 0 0 2.0886 1.0613 0.9324 N 0 0 0 0 0 0 2.4815 -1.9847 -1.5914 O 0 5 0 0 0 0 -6.3444 -0.8433 -0.6388 H 0 0 0 0 0 0 -5.6856 -2.4228 -0.2136 H 0 0 0 0 0 0 -6.6274 -1.5146 0.9655 H 0 0 0 0 0 0 -4.2012 -1.3356 1.5039 H 0 0 0 0 0 0 -4.8503 0.2308 1.0847 H 0 0 0 0 0 0 -3.9324 -0.0091 -1.2387 H 0 0 0 0 0 0 -3.2824 -1.5892 -0.8061 H 0 0 0 0 0 0 -1.7863 0.9101 -1.5693 H 0 0 0 0 0 0 -1.1152 -1.2307 -2.3718 H 0 0 0 0 0 0 0.1246 -1.0931 1.2132 H 0 0 0 0 0 0 1.7391 -1.5473 0.7388 H 0 0 0 0 0 0 1.4789 0.5457 -0.9754 H 0 0 0 0 0 0 -0.6269 1.3502 1.0355 H 0 0 0 0 0 0 -0.5840 2.5422 -1.5686 H 0 0 0 0 0 0 0.7042 4.7503 -1.9200 H 0 0 0 0 0 0 -0.8851 5.0858 -1.2085 H 0 0 0 0 0 0 0.5739 5.7438 -0.4652 H 0 0 0 0 0 0 3.2068 -0.7418 -0.7753 H 0 0 0 0 0 0 4.7687 -0.4011 -0.3352 H 0 0 0 0 0 0 4.0189 2.0249 2.1841 H 0 0 0 0 0 0 5.2780 1.2274 1.3803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 2 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 M CHG 2 15 1 21 -1 M END > ZINC04134493 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_4_10_6_29 > 9_S_20_10_8_33 > 10_R_11_5_9_34 > -154.913 > 8.68396e-05 > 1 $$$$ ZINC04134490 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 0.3774 -3.5510 1.2457 C 0 0 0 0 0 0 -1.0938 -3.3330 0.8687 C 0 0 0 0 0 0 -1.3039 -2.1937 -0.1433 C 0 0 1 0 0 0 -2.7888 -2.0784 -0.5372 C 0 0 0 0 0 0 -3.0487 -1.0468 -1.6177 C 0 0 0 0 0 0 -3.5613 -1.3233 -2.8266 C 0 0 0 0 0 0 -0.9029 -0.9843 0.4954 O 0 0 0 0 0 0 -0.0554 -0.1276 -0.2669 C 0 0 2 0 0 0 1.3500 -0.6728 -0.4355 C 0 0 0 0 0 0 2.4696 0.0523 -0.2500 C 0 0 0 0 0 0 2.4395 1.5139 0.1488 C 0 0 0 0 0 0 1.0654 2.1430 -0.0715 C 0 0 1 0 0 0 -0.0421 1.2117 0.4947 C 0 0 1 0 0 0 -1.4269 1.7005 0.5684 N 0 0 0 0 0 0 -2.0193 2.8107 0.1159 C 0 0 0 0 0 0 -1.3937 3.7753 -0.3182 O 0 0 0 0 0 0 -3.5379 2.8514 0.1847 C 0 0 0 0 0 0 3.8943 -0.5365 -0.4261 C 0 0 0 0 0 0 3.9832 -1.5216 -1.1836 O 0 0 0 0 0 0 1.0663 3.4812 0.5289 N 0 3 0 0 0 0 4.7907 0.0702 0.1963 O 0 5 0 0 0 0 0.9800 -3.7940 0.3697 H 0 0 0 0 0 0 0.8068 -2.6605 1.7057 H 0 0 0 0 0 0 0.4824 -4.3716 1.9553 H 0 0 0 0 0 0 -1.6714 -3.1350 1.7722 H 0 0 0 0 0 0 -1.4844 -4.2627 0.4531 H 0 0 0 0 0 0 -0.7123 -2.4057 -1.0361 H 0 0 0 0 0 0 -3.1457 -3.0482 -0.8874 H 0 0 0 0 0 0 -3.3898 -1.8278 0.3374 H 0 0 0 0 0 0 -2.7995 -0.0257 -1.3753 H 0 0 0 0 0 0 -3.7246 -0.5430 -3.5560 H 0 0 0 0 0 0 -3.8248 -2.3326 -3.1099 H 0 0 0 0 0 0 -0.4677 0.0192 -1.2660 H 0 0 0 0 0 0 1.4582 -1.7046 -0.7411 H 0 0 0 0 0 0 2.7466 1.5613 1.1952 H 0 0 0 0 0 0 3.1991 2.0485 -0.4260 H 0 0 0 0 0 0 0.9027 2.2625 -1.1447 H 0 0 0 0 0 0 0.2320 0.9841 1.5269 H 0 0 0 0 0 0 -2.0493 0.9697 0.8940 H 0 0 0 0 0 0 -3.9718 2.0395 -0.3997 H 0 0 0 0 0 0 -3.8804 2.7607 1.2157 H 0 0 0 0 0 0 -3.9148 3.7931 -0.2161 H 0 0 0 0 0 0 1.7919 4.0390 0.1080 H 0 0 0 0 0 0 0.1453 3.8670 0.3050 H 0 0 0 0 0 0 1.1918 3.4111 1.5252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 20 1 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 14 39 1 0 0 0 15 16 2 0 0 0 15 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 2 0 0 0 18 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 M CHG 2 20 1 21 -1 M END > ZINC04134490 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_7_4_2_27 > 8_R_7_13_9_33 > 12_S_20_13_11_37 > 13_R_14_8_12_38 > -108.539 > 7.0675e-05 > 1 $$$$ ZINC04134489 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 -3.0245 0.5526 2.4081 C 0 0 0 0 0 0 -2.8639 1.7850 1.5081 C 0 0 0 0 0 0 -1.4392 1.9737 0.9569 C 0 0 2 0 0 0 -1.3277 3.2776 0.1470 C 0 0 0 0 0 0 0.0808 3.5413 -0.3486 C 0 0 0 0 0 0 0.4213 3.6916 -1.6377 C 0 0 0 0 0 0 -1.1546 0.8956 0.0698 O 0 0 0 0 0 0 -0.2056 -0.0641 0.5302 C 0 0 2 0 0 0 1.2056 0.4846 0.6240 C 0 0 0 0 0 0 2.2971 -0.1398 0.1431 C 0 0 0 0 0 0 2.2269 -1.4872 -0.5461 C 0 0 0 0 0 0 0.9039 -2.2035 -0.2813 C 0 0 1 0 0 0 -0.2852 -1.2231 -0.4825 C 0 0 1 0 0 0 -1.6603 -1.7423 -0.4519 N 0 0 0 0 0 0 -2.1704 -2.9520 -0.1969 C 0 0 0 0 0 0 -1.4818 -3.9660 -0.1056 O 0 0 0 0 0 0 -3.6810 -3.0374 -0.0449 C 0 0 0 0 0 0 3.7247 0.4631 0.2446 C 0 0 0 0 0 0 3.8830 1.3387 1.1170 O 0 0 0 0 0 0 0.8394 -3.3839 -1.1493 N 0 3 0 0 0 0 4.5538 -0.0153 -0.5573 O 0 5 0 0 0 0 -2.3198 0.5798 3.2400 H 0 0 0 0 0 0 -4.0298 0.5089 2.8276 H 0 0 0 0 0 0 -2.8590 -0.3704 1.8552 H 0 0 0 0 0 0 -3.1378 2.6690 2.0857 H 0 0 0 0 0 0 -3.5747 1.7313 0.6829 H 0 0 0 0 0 0 -0.7396 2.0180 1.7938 H 0 0 0 0 0 0 -2.0168 3.2565 -0.6980 H 0 0 0 0 0 0 -1.6203 4.1246 0.7684 H 0 0 0 0 0 0 0.8536 3.6066 0.4059 H 0 0 0 0 0 0 -0.3111 3.6347 -2.4288 H 0 0 0 0 0 0 1.4506 3.8719 -1.9157 H 0 0 0 0 0 0 -0.4844 -0.4178 1.5239 H 0 0 0 0 0 0 1.3457 1.4334 1.1225 H 0 0 0 0 0 0 2.3861 -1.3042 -1.6104 H 0 0 0 0 0 0 3.0641 -2.0995 -0.2036 H 0 0 0 0 0 0 0.8942 -2.5517 0.7536 H 0 0 0 0 0 0 -0.1685 -0.7826 -1.4749 H 0 0 0 0 0 0 -2.3295 -0.9818 -0.4915 H 0 0 0 0 0 0 -4.0166 -2.4324 0.7977 H 0 0 0 0 0 0 -4.1811 -2.6862 -0.9477 H 0 0 0 0 0 0 -3.9908 -4.0675 0.1354 H 0 0 0 0 0 0 0.8293 -3.0998 -2.1149 H 0 0 0 0 0 0 1.6206 -3.9893 -0.9549 H 0 0 0 0 0 0 -0.0399 -3.8443 -0.8982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 20 1 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 14 39 1 0 0 0 15 16 2 0 0 0 15 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 2 0 0 0 18 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 M CHG 2 20 1 21 -1 M END > ZINC04134489 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_7_4_2_27 > 8_R_7_13_9_33 > 12_S_20_13_11_37 > 13_R_14_8_12_38 > -109.064 > 8.72473e-05 > 1 $$$$ ZINC04134488 3D Structure written by MMmdl. 47 47 0 0 1 0 999 V2000 -7.9587 -1.1171 0.3413 C 0 0 0 0 0 0 -6.6347 -1.4559 -0.3528 C 0 0 0 0 0 0 -5.4455 -0.6893 0.2432 C 0 0 0 0 0 0 -4.1196 -1.0297 -0.4529 C 0 0 0 0 0 0 -2.9278 -0.2653 0.1417 C 0 0 0 0 0 0 -1.6048 -0.6041 -0.5533 C 0 0 0 0 0 0 -0.5744 0.1565 0.0629 O 0 0 0 0 0 0 0.6935 0.0965 -0.5813 C 0 0 2 0 0 0 1.3302 -1.2777 -0.5467 C 0 0 0 0 0 0 2.6216 -1.5025 -0.2514 C 0 0 0 0 0 0 3.5798 -0.3915 0.1089 C 0 0 0 0 0 0 3.0648 0.9942 -0.2786 C 0 0 1 0 0 0 1.5666 1.1717 0.1087 C 0 0 1 0 0 0 0.9446 2.4569 -0.2381 N 0 0 0 0 0 0 1.2980 3.7164 0.0327 C 0 0 0 0 0 0 2.3792 4.0123 0.5357 O 0 0 0 0 0 0 0.2969 4.8025 -0.3282 C 0 0 0 0 0 0 3.2529 -2.9192 -0.2524 C 0 0 0 0 0 0 2.7203 -3.7459 -1.0173 O 0 0 0 0 0 0 3.9530 1.9675 0.3669 N 0 3 0 0 0 0 4.2507 -3.0469 0.4869 O 0 5 0 0 0 0 -8.1924 -0.0557 0.2521 H 0 0 0 0 0 0 -8.7837 -1.6762 -0.1013 H 0 0 0 0 0 0 -7.9232 -1.3650 1.4026 H 0 0 0 0 0 0 -6.7200 -1.2334 -1.4174 H 0 0 0 0 0 0 -6.4545 -2.5293 -0.2770 H 0 0 0 0 0 0 -5.3653 -0.9159 1.3075 H 0 0 0 0 0 0 -5.6312 0.3832 0.1694 H 0 0 0 0 0 0 -4.1998 -0.8070 -1.5178 H 0 0 0 0 0 0 -3.9345 -2.1025 -0.3766 H 0 0 0 0 0 0 -2.8407 -0.4951 1.2045 H 0 0 0 0 0 0 -3.1086 0.8075 0.0709 H 0 0 0 0 0 0 -1.6701 -0.3673 -1.6165 H 0 0 0 0 0 0 -1.4069 -1.6725 -0.4621 H 0 0 0 0 0 0 0.5708 0.3502 -1.6364 H 0 0 0 0 0 0 0.7222 -2.1305 -0.8170 H 0 0 0 0 0 0 3.7496 -0.4747 1.1842 H 0 0 0 0 0 0 4.5398 -0.5877 -0.3744 H 0 0 0 0 0 0 3.1521 1.1158 -1.3598 H 0 0 0 0 0 0 1.4730 1.0370 1.1884 H 0 0 0 0 0 0 0.0120 2.3328 -0.6131 H 0 0 0 0 0 0 0.1027 4.8077 -1.4009 H 0 0 0 0 0 0 -0.6457 4.6454 0.1970 H 0 0 0 0 0 0 0.6791 5.7848 -0.0480 H 0 0 0 0 0 0 4.8410 2.0075 -0.1055 H 0 0 0 0 0 0 3.4802 2.8780 0.3536 H 0 0 0 0 0 0 4.0798 1.6980 1.3296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 M CHG 2 20 1 21 -1 M END > ZINC04134488 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 8_R_7_13_9_35 > 12_S_20_13_11_39 > 13_R_14_8_12_40 > -106.181 > 9.45452e-05 > 1 $$$$ ZINC04646290 3D Structure written by MMmdl. 50 50 0 0 1 0 999 V2000 -8.8307 -1.2373 -0.2077 C 0 0 0 0 0 0 -7.5940 -0.5555 0.3887 C 0 0 0 0 0 0 -6.2962 -0.9698 -0.3193 C 0 0 0 0 0 0 -5.0574 -0.2872 0.2780 C 0 0 0 0 0 0 -3.7595 -0.7024 -0.4303 C 0 0 0 0 0 0 -2.5186 -0.0213 0.1650 C 0 0 0 0 0 0 -1.2235 -0.4349 -0.5420 C 0 0 0 0 0 0 -0.1439 0.2530 0.0754 O 0 0 0 0 0 0 1.1142 0.1197 -0.5769 C 0 0 2 0 0 0 1.6635 -1.2921 -0.5583 C 0 0 0 0 0 0 2.9398 -1.6002 -0.2727 C 0 0 0 0 0 0 3.9679 -0.5549 0.0917 C 0 0 0 0 0 0 3.5388 0.8640 -0.2804 C 0 0 1 0 0 0 2.0569 1.1315 0.1174 C 0 0 1 0 0 0 1.5151 2.4563 -0.2144 N 0 0 0 0 0 0 1.9482 3.6885 0.0661 C 0 0 0 0 0 0 3.0483 3.9112 0.5657 O 0 0 0 0 0 0 1.0155 4.8387 -0.2794 C 0 0 0 0 0 0 3.4809 -3.0536 -0.2900 C 0 0 0 0 0 0 2.8934 -3.8382 -1.0591 O 0 0 0 0 0 0 4.4899 1.7736 0.3683 N 0 3 0 0 0 0 4.4726 -3.2505 0.4422 O 0 5 0 0 0 0 -8.9520 -0.9850 -1.2615 H 0 0 0 0 0 0 -8.7599 -2.3227 -0.1289 H 0 0 0 0 0 0 -9.7362 -0.9262 0.3139 H 0 0 0 0 0 0 -7.5270 -0.7993 1.4500 H 0 0 0 0 0 0 -7.7166 0.5267 0.3285 H 0 0 0 0 0 0 -6.3686 -0.7285 -1.3808 H 0 0 0 0 0 0 -6.1791 -2.0528 -0.2574 H 0 0 0 0 0 0 -4.9857 -0.5314 1.3390 H 0 0 0 0 0 0 -5.1753 0.7956 0.2179 H 0 0 0 0 0 0 -3.8316 -0.4629 -1.4922 H 0 0 0 0 0 0 -3.6419 -1.7855 -0.3672 H 0 0 0 0 0 0 -2.4401 -0.2680 1.2247 H 0 0 0 0 0 0 -2.6318 1.0615 0.1069 H 0 0 0 0 0 0 -1.2799 -0.1830 -1.6022 H 0 0 0 0 0 0 -1.0926 -1.5144 -0.4632 H 0 0 0 0 0 0 1.0020 0.3902 -1.6289 H 0 0 0 0 0 0 1.0017 -2.1025 -0.8325 H 0 0 0 0 0 0 4.1379 -0.6585 1.1651 H 0 0 0 0 0 0 4.9111 -0.8065 -0.3990 H 0 0 0 0 0 0 3.6278 0.9898 -1.3610 H 0 0 0 0 0 0 1.9609 0.9930 1.1964 H 0 0 0 0 0 0 0.5747 2.3946 -0.5854 H 0 0 0 0 0 0 0.8165 4.8662 -1.3509 H 0 0 0 0 0 0 0.0675 4.7363 0.2497 H 0 0 0 0 0 0 1.4600 5.7925 0.0076 H 0 0 0 0 0 0 5.3760 1.7624 -0.1091 H 0 0 0 0 0 0 4.0750 2.7120 0.3662 H 0 0 0 0 0 0 4.6049 1.4875 1.3277 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 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 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 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 M CHG 2 21 1 22 -1 M END > ZINC04646290 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_8_14_10_38 > 13_S_21_14_12_42 > 14_R_15_9_13_43 > -105.864 > 0.000105582 > 1 $$$$ ZINC04134494 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 6.7788 -1.2446 -0.8873 C 0 0 0 0 0 0 5.6532 -1.1594 0.1506 C 0 0 0 0 0 0 4.3796 -0.5104 -0.4110 C 0 0 0 0 0 0 3.2538 -0.4249 0.6252 C 0 0 0 0 0 0 2.1305 0.1891 0.0102 O 0 0 0 0 0 0 1.0303 0.4347 0.8773 C 0 0 2 0 0 0 0.4536 -0.8644 1.4544 C 0 0 0 0 0 0 -0.5819 -1.4836 0.8632 C 0 0 0 0 0 0 -1.0840 -0.9206 -0.4296 C 0 0 0 0 0 0 -1.3930 0.5287 -0.0517 C 0 0 1 0 0 0 -0.0390 1.2855 0.0774 C 0 0 1 0 0 0 -0.2164 2.5683 0.7596 N 0 0 0 0 0 0 -0.6912 3.7032 0.2344 C 0 0 0 0 0 0 -1.1530 3.7904 -0.9002 O 0 0 0 0 0 0 -0.6573 4.9292 1.1346 C 0 0 0 0 0 0 -3.5847 0.7604 -0.8217 C 0 3 0 0 0 0 -4.1029 -0.1323 0.0863 N 0 0 0 0 0 0 -4.5250 1.3263 -1.6370 N 0 0 0 0 0 0 -1.5840 -2.4106 1.5828 C 0 0 0 0 0 0 -1.1224 -3.3615 2.2349 O 0 0 0 0 0 0 -2.3502 1.0994 -0.9711 N 0 0 0 0 0 0 -2.7736 -2.0116 1.4666 O 0 5 0 0 0 0 6.4755 -1.8390 -1.7499 H 0 0 0 0 0 0 7.0627 -0.2546 -1.2454 H 0 0 0 0 0 0 7.6673 -1.7106 -0.4603 H 0 0 0 0 0 0 6.0021 -0.5932 1.0151 H 0 0 0 0 0 0 5.4213 -2.1620 0.5131 H 0 0 0 0 0 0 4.0269 -1.0803 -1.2716 H 0 0 0 0 0 0 4.6072 0.4914 -0.7766 H 0 0 0 0 0 0 3.5806 0.1603 1.4861 H 0 0 0 0 0 0 3.0019 -1.4255 0.9796 H 0 0 0 0 0 0 1.3962 1.0161 1.7256 H 0 0 0 0 0 0 0.7511 -1.1602 2.4509 H 0 0 0 0 0 0 -1.9252 -1.5005 -0.8118 H 0 0 0 0 0 0 -0.3040 -0.9843 -1.1909 H 0 0 0 0 0 0 -1.8250 0.5613 0.9556 H 0 0 0 0 0 0 0.3545 1.4811 -0.9227 H 0 0 0 0 0 0 0.1378 2.6059 1.7023 H 0 0 0 0 0 0 -1.2421 4.7602 2.0386 H 0 0 0 0 0 0 0.3684 5.1663 1.4175 H 0 0 0 0 0 0 -1.0730 5.7936 0.6159 H 0 0 0 0 0 0 -5.0434 -0.4748 0.1229 H 0 0 0 0 0 0 -3.4962 -0.7752 0.6383 H 0 0 0 0 0 0 -5.5156 1.1747 -1.5831 H 0 0 0 0 0 0 -4.2430 2.0291 -2.3029 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 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 2 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 M CHG 2 16 1 22 -1 M END > ZINC04134494 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_5_11_7_32 > 10_S_21_11_9_36 > 11_R_12_6_10_37 > -152.886 > 0.000131086 > 1 $$$$ ZINC04134495 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 4.8580 -0.0668 -0.2340 C 0 0 0 0 0 0 4.4182 1.2878 0.3371 C 0 0 0 0 0 0 3.0263 1.7157 -0.1508 C 0 0 2 0 0 0 2.6311 3.0959 0.3864 C 0 0 0 0 0 0 2.0885 0.7689 0.3462 O 0 0 0 0 0 0 1.2309 0.1783 -0.6228 C 0 0 2 0 0 0 0.3240 1.2182 -1.2933 C 0 0 0 0 0 0 -0.9167 1.4522 -0.8339 C 0 0 0 0 0 0 -1.3450 0.7397 0.4107 C 0 0 0 0 0 0 -1.1087 -0.7257 0.0418 C 0 0 1 0 0 0 0.4253 -0.9830 0.0888 C 0 0 1 0 0 0 0.7686 -2.2500 -0.5581 N 0 0 0 0 0 0 0.6530 -3.4774 -0.0396 C 0 0 0 0 0 0 0.1244 -3.7147 1.0433 O 0 0 0 0 0 0 1.2038 -4.6195 -0.8803 C 0 0 0 0 0 0 -3.1720 -1.6813 0.5698 C 0 3 0 0 0 0 -3.8499 -1.0011 -0.4139 N 0 0 0 0 0 0 -3.9580 -2.5364 1.2911 N 0 0 0 0 0 0 -2.0821 2.0059 -1.6793 C 0 0 0 0 0 0 -1.8970 3.0740 -2.2856 O 0 0 0 0 0 0 -1.9201 -1.5933 0.8640 N 0 0 0 0 0 0 -3.0755 1.2307 -1.6903 O 0 5 0 0 0 0 4.1785 -0.8616 0.0751 H 0 0 0 0 0 0 5.8564 -0.3299 0.1153 H 0 0 0 0 0 0 4.8789 -0.0465 -1.3237 H 0 0 0 0 0 0 4.4275 1.2435 1.4269 H 0 0 0 0 0 0 5.1493 2.0460 0.0542 H 0 0 0 0 0 0 3.0340 1.7498 -1.2421 H 0 0 0 0 0 0 3.3272 3.8648 0.0517 H 0 0 0 0 0 0 1.6367 3.3798 0.0396 H 0 0 0 0 0 0 2.6143 3.1059 1.4762 H 0 0 0 0 0 0 1.8574 -0.2454 -1.4099 H 0 0 0 0 0 0 0.6169 1.6095 -2.2575 H 0 0 0 0 0 0 -0.7217 1.0528 1.2506 H 0 0 0 0 0 0 -2.3686 1.0011 0.6823 H 0 0 0 0 0 0 -1.3855 -0.8908 -1.0062 H 0 0 0 0 0 0 0.7440 -1.0339 1.1324 H 0 0 0 0 0 0 1.2184 -2.1654 -1.4559 H 0 0 0 0 0 0 0.7007 -4.6649 -1.8459 H 0 0 0 0 0 0 2.2734 -4.4896 -1.0457 H 0 0 0 0 0 0 1.0538 -5.5726 -0.3721 H 0 0 0 0 0 0 -3.4322 -0.1870 -0.9125 H 0 0 0 0 0 0 -4.8401 -0.9899 -0.5638 H 0 0 0 0 0 0 -3.5374 -3.1111 2.0050 H 0 0 0 0 0 0 -4.9309 -2.7190 1.1262 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 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 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 6 11 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 2 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 M CHG 2 16 1 22 -1 M END > ZINC04134495 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_5_2_4_28 > 6_R_5_11_7_32 > 10_S_21_11_9_36 > 11_R_12_6_10_37 > -158.041 > 4.88352e-05 > 1 $$$$ ZINC04134496 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 3.8452 -1.5487 -0.7866 C 0 0 0 0 0 0 4.3640 -0.1219 -0.5632 C 0 0 0 0 0 0 3.5087 0.6617 0.4428 C 0 0 1 0 0 0 4.0823 2.0577 0.7161 C 0 0 0 0 0 0 2.2152 0.8089 -0.1303 O 0 0 0 0 0 0 1.1253 0.7980 0.7833 C 0 0 2 0 0 0 0.9406 -0.5899 1.4092 C 0 0 0 0 0 0 0.1358 -1.4998 0.8350 C 0 0 0 0 0 0 -0.4953 -1.1397 -0.4740 C 0 0 0 0 0 0 -1.2221 0.1615 -0.1308 C 0 0 1 0 0 0 -0.1595 1.2921 0.0019 C 0 0 1 0 0 0 -0.7122 2.4486 0.7084 N 0 0 0 0 0 0 -1.5328 3.3820 0.2142 C 0 0 0 0 0 0 -2.0246 3.3338 -0.9102 O 0 0 0 0 0 0 -1.8673 4.5436 1.1380 C 0 0 0 0 0 0 -3.3765 -0.2713 -0.9160 C 0 3 0 0 0 0 -3.6214 -1.2581 0.0095 N 0 0 0 0 0 0 -4.4329 -0.0205 -1.7470 N 0 0 0 0 0 0 -0.5602 -2.6602 1.5766 C 0 0 0 0 0 0 0.1519 -3.4209 2.2526 O 0 0 0 0 0 0 -2.2925 0.4090 -1.0689 N 0 0 0 0 0 0 -1.8133 -2.6289 1.4465 O 0 5 0 0 0 0 2.8317 -1.5402 -1.1891 H 0 0 0 0 0 0 4.4778 -2.0930 -1.4873 H 0 0 0 0 0 0 3.8189 -2.1102 0.1481 H 0 0 0 0 0 0 4.3942 0.4081 -1.5158 H 0 0 0 0 0 0 5.3924 -0.1736 -0.2044 H 0 0 0 0 0 0 3.4782 0.0985 1.3770 H 0 0 0 0 0 0 3.4729 2.6040 1.4352 H 0 0 0 0 0 0 5.0914 1.9924 1.1234 H 0 0 0 0 0 0 4.1281 2.6487 -0.1989 H 0 0 0 0 0 0 1.3510 1.4909 1.5955 H 0 0 0 0 0 0 1.3026 -0.7559 2.4142 H 0 0 0 0 0 0 -1.1247 -1.9500 -0.8443 H 0 0 0 0 0 0 0.2757 -0.9858 -1.2313 H 0 0 0 0 0 0 -1.6586 0.0796 0.8717 H 0 0 0 0 0 0 0.1466 1.6157 -0.9954 H 0 0 0 0 0 0 -0.3710 2.5801 1.6476 H 0 0 0 0 0 0 -2.3497 4.1861 2.0475 H 0 0 0 0 0 0 -0.9626 5.0878 1.4094 H 0 0 0 0 0 0 -2.5451 5.2400 0.6435 H 0 0 0 0 0 0 -2.8596 -1.6818 0.5806 H 0 0 0 0 0 0 -4.4209 -1.8599 0.0498 H 0 0 0 0 0 0 -4.3636 0.7257 -2.4216 H 0 0 0 0 0 0 -5.3396 -0.4461 -1.6861 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 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 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 6 11 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 2 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 M CHG 2 16 1 22 -1 M END > ZINC04134496 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_5_2_4_28 > 6_R_5_11_7_32 > 10_S_21_11_9_36 > 11_R_12_6_10_37 > -158.347 > 6.85645e-05 > 1 $$$$ ZINC03833956 3D Structure written by MMmdl. 50 50 0 0 1 0 999 V2000 -0.2397 -3.4828 -1.5067 C 0 0 0 0 0 0 -0.8264 -2.0878 -1.7781 C 0 0 0 0 0 0 -1.5669 -1.4348 -0.5792 C 0 0 0 0 0 0 -2.8386 -2.2369 -0.1907 C 0 0 0 0 0 0 -3.8715 -2.3999 -1.3168 C 0 0 0 0 0 0 -0.6446 -1.1742 0.6616 C 0 0 1 0 0 0 0.7285 -0.4747 0.3921 C 0 0 1 0 0 0 0.6918 1.0230 -0.0224 C 0 0 1 0 0 0 2.0159 1.6021 0.4701 C 0 0 0 0 0 0 2.1873 0.9206 1.8241 C 0 0 1 0 0 0 1.7488 -0.5301 1.5672 C 0 0 1 0 0 0 1.3312 -1.1530 2.7706 O 0 0 0 0 0 0 3.6109 1.0167 2.3777 C 0 0 0 0 0 0 4.3535 1.9045 1.9087 O 0 0 0 0 0 0 -0.4186 1.8708 -1.9578 C 0 3 0 0 0 0 -1.4968 2.3829 -1.2882 N 0 0 0 0 0 0 -0.4529 2.0940 -3.3060 N 0 0 0 0 0 0 -1.3357 -0.5784 1.8136 N 0 0 0 0 0 0 -2.1483 0.4820 1.8892 C 0 0 0 0 0 0 -2.4933 1.1418 0.9063 O 0 0 0 0 0 0 -2.6136 0.8835 3.2797 C 0 0 0 0 0 0 3.9029 0.1861 3.2648 O 0 5 0 0 0 0 0.5725 1.2165 -1.4614 N 0 0 0 0 0 0 0.2595 -3.8694 -2.3956 H 0 0 0 0 0 0 0.5001 -3.4659 -0.7060 H 0 0 0 0 0 0 -1.0120 -4.2020 -1.2341 H 0 0 0 0 0 0 -1.4993 -2.1578 -2.6318 H 0 0 0 0 0 0 -0.0271 -1.4383 -2.1296 H 0 0 0 0 0 0 -1.9158 -0.4707 -0.9398 H 0 0 0 0 0 0 -2.5613 -3.2182 0.1957 H 0 0 0 0 0 0 -3.3511 -1.7432 0.6338 H 0 0 0 0 0 0 -4.1462 -1.4373 -1.7480 H 0 0 0 0 0 0 -3.5058 -3.0439 -2.1162 H 0 0 0 0 0 0 -4.7830 -2.8591 -0.9328 H 0 0 0 0 0 0 -0.3813 -2.1680 1.0263 H 0 0 0 0 0 0 1.2317 -1.0265 -0.4012 H 0 0 0 0 0 0 -0.0618 1.5491 0.5561 H 0 0 0 0 0 0 2.8452 1.3338 -0.1887 H 0 0 0 0 0 0 2.0060 2.6882 0.5690 H 0 0 0 0 0 0 1.5185 1.3907 2.5456 H 0 0 0 0 0 0 2.6194 -1.0974 1.2276 H 0 0 0 0 0 0 2.0856 -1.0290 3.3540 H 0 0 0 0 0 0 -1.7392 2.0254 -0.3577 H 0 0 0 0 0 0 -2.2900 2.8290 -1.7100 H 0 0 0 0 0 0 0.3198 1.7948 -3.8814 H 0 0 0 0 0 0 -1.1218 2.6652 -3.7910 H 0 0 0 0 0 0 -0.9989 -0.9518 2.6955 H 0 0 0 0 0 0 -1.7581 1.1306 3.9094 H 0 0 0 0 0 0 -3.2659 1.7557 3.2325 H 0 0 0 0 0 0 -3.1660 0.0686 3.7478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 2 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 M CHG 2 15 1 22 -1 M END > ZINC03833956 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_18_7_3_35 > 7_R_11_6_8_36 > 8_R_23_7_9_37 > 10_S_13_11_9_40 > 11_S_12_10_7_41 > -75.2313 > 8.9916e-05 > 1 $$$$ ZINC04134500 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -2.2574 3.9624 -0.5299 C 0 0 0 0 0 0 -2.0911 2.4556 -0.6520 C 0 0 0 0 0 0 -2.7188 1.8366 -1.5098 O 0 0 0 0 0 0 -1.2658 1.8762 0.2263 N 0 0 0 0 0 0 -0.7247 0.5122 0.2752 C 0 0 1 0 0 0 -1.6239 -0.6099 -0.2888 C 0 0 1 0 0 0 -0.8464 -1.9032 -0.3229 C 0 0 0 0 0 0 0.4893 -1.9730 -0.1790 C 0 0 0 0 0 0 1.2577 -0.8396 -0.0479 O 0 0 0 0 0 0 0.6733 0.4112 -0.3779 C 0 0 2 0 0 0 1.7008 1.4982 0.0243 C 0 0 2 0 0 0 3.1651 1.1100 -0.2961 C 0 0 1 0 0 0 4.1208 2.3132 -0.3173 C 0 0 0 0 0 0 5.4204 1.7889 -0.4560 O 0 0 0 0 0 0 3.6412 0.2220 0.7142 O 0 0 0 0 0 0 1.6481 1.7576 1.4135 O 0 0 0 0 0 0 1.2574 -3.3234 -0.1876 C 0 0 0 0 0 0 0.5559 -4.3476 -0.3335 O 0 0 0 0 0 0 -3.9753 -0.7407 0.0605 C 0 3 0 0 0 0 -4.3127 -0.4041 -1.2231 N 0 0 0 0 0 0 -5.0484 -1.0229 0.8590 N 0 0 0 0 0 0 2.4937 -3.2214 -0.0447 O 0 5 0 0 0 0 -2.7924 -0.8042 0.5577 N 0 0 0 0 0 0 -1.2932 4.4623 -0.6277 H 0 0 0 0 0 0 -2.9142 4.3415 -1.3135 H 0 0 0 0 0 0 -2.6898 4.2257 0.4354 H 0 0 0 0 0 0 -0.8052 2.4888 0.8889 H 0 0 0 0 0 0 -0.5753 0.3080 1.3376 H 0 0 0 0 0 0 -1.8451 -0.4280 -1.3402 H 0 0 0 0 0 0 -1.3920 -2.8279 -0.4586 H 0 0 0 0 0 0 0.5673 0.4409 -1.4641 H 0 0 0 0 0 0 1.4407 2.4169 -0.5031 H 0 0 0 0 0 0 3.2113 0.6050 -1.2640 H 0 0 0 0 0 0 3.8967 2.9945 -1.1386 H 0 0 0 0 0 0 4.0588 2.8789 0.6137 H 0 0 0 0 0 0 5.4060 0.9963 0.0761 H 0 0 0 0 0 0 3.2357 -0.6353 0.5542 H 0 0 0 0 0 0 2.2976 1.1472 1.7652 H 0 0 0 0 0 0 -3.6496 0.1917 -1.7177 H 0 0 0 0 0 0 -5.2498 -0.2417 -1.5420 H 0 0 0 0 0 0 -4.8878 -1.3483 1.8006 H 0 0 0 0 0 0 -5.9914 -1.1618 0.5422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 2 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M CHG 2 19 1 22 -1 M END > ZINC04134500 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_4_10_6_28 > 6_R_23_5_7_29 > 10_S_9_11_5_31 > 11_R_16_12_10_32 > 12_R_15_11_13_33 > -117.622 > 9.26212e-05 > 1 $$$$ ZINC04646291 3D Structure written by MMmdl. 53 53 0 0 1 0 999 V2000 -9.7038 -0.5779 0.4008 C 0 0 0 0 0 0 -8.4111 -1.0247 -0.2915 C 0 0 0 0 0 0 -7.1630 -0.3638 0.3108 C 0 0 0 0 0 0 -5.8686 -0.8119 -0.3830 C 0 0 0 0 0 0 -4.6199 -0.1519 0.2192 C 0 0 0 0 0 0 -3.3259 -0.6005 -0.4756 C 0 0 0 0 0 0 -2.0752 0.0577 0.1250 C 0 0 0 0 0 0 -0.7839 -0.3890 -0.5687 C 0 0 0 0 0 0 0.3056 0.2792 0.0530 O 0 0 0 0 0 0 1.5655 0.1146 -0.5886 C 0 0 2 0 0 0 2.0835 -1.3088 -0.5580 C 0 0 0 0 0 0 3.3504 -1.6432 -0.2605 C 0 0 0 0 0 0 4.3983 -0.6187 0.1065 C 0 0 0 0 0 0 4.0035 0.8071 -0.2767 C 0 0 1 0 0 0 2.5248 1.1094 0.1077 C 0 0 1 0 0 0 2.0149 2.4439 -0.2356 N 0 0 0 0 0 0 2.4728 3.6679 0.0414 C 0 0 0 0 0 0 3.5736 3.8692 0.5486 O 0 0 0 0 0 0 1.5684 4.8363 -0.3177 C 0 0 0 0 0 0 3.8595 -3.1083 -0.2657 C 0 0 0 0 0 0 3.2608 -3.8840 -1.0350 O 0 0 0 0 0 0 4.9693 1.6992 0.3746 N 0 3 0 0 0 0 4.8410 -3.3228 0.4754 O 0 5 0 0 0 0 -10.5719 -1.0629 -0.0466 H 0 0 0 0 0 0 -9.6924 -0.8324 1.4611 H 0 0 0 0 0 0 -9.8459 0.4998 0.3158 H 0 0 0 0 0 0 -8.4739 -0.7907 -1.3551 H 0 0 0 0 0 0 -8.3224 -2.1097 -0.2203 H 0 0 0 0 0 0 -7.1052 -0.6000 1.3744 H 0 0 0 0 0 0 -7.2567 0.7208 0.2405 H 0 0 0 0 0 0 -5.9272 -0.5776 -1.4468 H 0 0 0 0 0 0 -5.7759 -1.8967 -0.3115 H 0 0 0 0 0 0 -4.5620 -0.3894 1.2826 H 0 0 0 0 0 0 -4.7137 0.9328 0.1500 H 0 0 0 0 0 0 -3.3842 -0.3673 -1.5396 H 0 0 0 0 0 0 -3.2325 -1.6854 -0.4036 H 0 0 0 0 0 0 -2.0105 -0.1831 1.1870 H 0 0 0 0 0 0 -2.1643 1.1423 0.0584 H 0 0 0 0 0 0 -0.8263 -0.1432 -1.6310 H 0 0 0 0 0 0 -0.6774 -1.4706 -0.4816 H 0 0 0 0 0 0 1.4676 0.3817 -1.6429 H 0 0 0 0 0 0 1.4062 -2.1059 -0.8331 H 0 0 0 0 0 0 4.5575 -0.7200 1.1818 H 0 0 0 0 0 0 5.3396 -0.8937 -0.3752 H 0 0 0 0 0 0 4.1038 0.9248 -1.3573 H 0 0 0 0 0 0 2.4172 0.9791 1.1867 H 0 0 0 0 0 0 1.0763 2.4007 -0.6138 H 0 0 0 0 0 0 1.3786 4.8622 -1.3909 H 0 0 0 0 0 0 0.6143 4.7576 0.2043 H 0 0 0 0 0 0 2.0315 5.7816 -0.0323 H 0 0 0 0 0 0 5.8587 1.6658 -0.0956 H 0 0 0 0 0 0 4.5752 2.6465 0.3640 H 0 0 0 0 0 0 5.0704 1.4162 1.3365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 M CHG 2 22 1 23 -1 M END > ZINC04646291 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_9_15_11_41 > 14_S_22_15_13_45 > 15_R_16_10_14_46 > -105.555 > 4.03267e-05 > 1 $$$$ ZINC04646292 3D Structure written by MMmdl. 56 56 0 0 1 0 999 V2000 -10.5251 -0.8911 -0.1665 C 0 0 0 0 0 0 -9.2591 -0.2727 0.4372 C 0 0 0 0 0 0 -7.9799 -0.7486 -0.2659 C 0 0 0 0 0 0 -6.7117 -0.1293 0.3388 C 0 0 0 0 0 0 -5.4325 -0.6056 -0.3643 C 0 0 0 0 0 0 -4.1641 0.0134 0.2402 C 0 0 0 0 0 0 -2.8852 -0.4637 -0.4638 C 0 0 0 0 0 0 -1.6149 0.1538 0.1387 C 0 0 0 0 0 0 -0.3387 -0.3214 -0.5639 C 0 0 0 0 0 0 0.7708 0.3105 0.0602 O 0 0 0 0 0 0 2.0237 0.1170 -0.5871 C 0 0 2 0 0 0 2.5023 -1.3203 -0.5709 C 0 0 0 0 0 0 3.7604 -1.6921 -0.2808 C 0 0 0 0 0 0 4.8374 -0.7002 0.0917 C 0 0 0 0 0 0 4.4808 0.7393 -0.2775 C 0 0 1 0 0 0 3.0122 1.0788 0.1146 C 0 0 1 0 0 0 2.5383 2.4299 -0.2151 N 0 0 0 0 0 0 3.0306 3.6382 0.0714 C 0 0 0 0 0 0 4.1380 3.8044 0.5767 O 0 0 0 0 0 0 2.1577 4.8343 -0.2743 C 0 0 0 0 0 0 4.2289 -3.1705 -0.3007 C 0 0 0 0 0 0 3.6067 -3.9226 -1.0748 O 0 0 0 0 0 0 5.4729 1.5986 0.3784 N 0 3 0 0 0 0 5.2064 -3.4187 0.4352 O 0 5 0 0 0 0 -11.4166 -0.5366 0.3517 H 0 0 0 0 0 0 -10.6287 -0.6306 -1.2202 H 0 0 0 0 0 0 -10.5085 -1.9788 -0.0902 H 0 0 0 0 0 0 -9.2089 -0.5216 1.4982 H 0 0 0 0 0 0 -9.3276 0.8145 0.3791 H 0 0 0 0 0 0 -8.0350 -0.5008 -1.3270 H 0 0 0 0 0 0 -7.9164 -1.8362 -0.2068 H 0 0 0 0 0 0 -6.6570 -0.3786 1.3996 H 0 0 0 0 0 0 -6.7755 0.9581 0.2804 H 0 0 0 0 0 0 -5.4881 -0.3586 -1.4255 H 0 0 0 0 0 0 -5.3695 -1.6933 -0.3046 H 0 0 0 0 0 0 -4.1093 -0.2367 1.3008 H 0 0 0 0 0 0 -4.2281 1.1008 0.1825 H 0 0 0 0 0 0 -2.9407 -0.2182 -1.5252 H 0 0 0 0 0 0 -2.8216 -1.5514 -0.4031 H 0 0 0 0 0 0 -1.5533 -0.0993 1.1981 H 0 0 0 0 0 0 -1.6743 1.2410 0.0832 H 0 0 0 0 0 0 -0.3779 -0.0642 -1.6236 H 0 0 0 0 0 0 -0.2617 -1.4064 -0.4877 H 0 0 0 0 0 0 1.9297 0.3961 -1.6387 H 0 0 0 0 0 0 1.8024 -2.0960 -0.8507 H 0 0 0 0 0 0 4.9971 -0.8155 1.1655 H 0 0 0 0 0 0 5.7692 -0.9967 -0.3957 H 0 0 0 0 0 0 4.5809 0.8639 -1.3573 H 0 0 0 0 0 0 2.9045 0.9418 1.1928 H 0 0 0 0 0 0 1.5977 2.4159 -0.5906 H 0 0 0 0 0 0 1.9654 4.8751 -1.3467 H 0 0 0 0 0 0 1.2033 4.7772 0.2500 H 0 0 0 0 0 0 2.6476 5.7639 0.0180 H 0 0 0 0 0 0 6.3595 1.5450 -0.0953 H 0 0 0 0 0 0 5.1050 2.5564 0.3776 H 0 0 0 0 0 0 5.5693 1.3042 1.3373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 M CHG 2 23 1 24 -1 M END > ZINC04646292 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 11_R_10_16_12_44 > 15_S_23_16_14_48 > 16_R_17_11_15_49 > -105.241 > 4.3814e-05 > 1 $$$$ ZINC04646293 3D Structure written by MMmdl. 59 59 0 0 1 0 999 V2000 -11.3365 -0.3389 0.4000 C 0 0 0 0 0 0 -10.0554 -0.8130 -0.2956 C 0 0 0 0 0 0 -8.7895 -0.2089 0.3287 C 0 0 0 0 0 0 -7.5066 -0.6842 -0.3683 C 0 0 0 0 0 0 -6.2402 -0.0807 0.2558 C 0 0 0 0 0 0 -4.9576 -0.5562 -0.4417 C 0 0 0 0 0 0 -3.6909 0.0469 0.1823 C 0 0 0 0 0 0 -2.4087 -0.4291 -0.5162 C 0 0 0 0 0 0 -1.1401 0.1723 0.1060 C 0 0 0 0 0 0 0.1395 -0.3016 -0.5913 C 0 0 0 0 0 0 1.2472 0.3147 0.0514 O 0 0 0 0 0 0 2.5047 0.1223 -0.5872 C 0 0 2 0 0 0 2.9740 -1.3182 -0.5870 C 0 0 0 0 0 0 4.2271 -1.7021 -0.2908 C 0 0 0 0 0 0 5.3068 -0.7226 0.1054 C 0 0 0 0 0 0 4.9628 0.7243 -0.2467 C 0 0 1 0 0 0 3.4928 1.0677 0.1369 C 0 0 1 0 0 0 3.0305 2.4263 -0.1780 N 0 0 0 0 0 0 3.5278 3.6272 0.1300 C 0 0 0 0 0 0 4.6316 3.7793 0.6476 O 0 0 0 0 0 0 2.6656 4.8337 -0.2067 C 0 0 0 0 0 0 4.6863 -3.1832 -0.3273 C 0 0 0 0 0 0 4.0664 -3.9202 -1.1176 O 0 0 0 0 0 0 5.9542 1.5679 0.4302 N 0 3 0 0 0 0 5.6556 -3.4479 0.4136 O 0 5 0 0 0 0 -11.3403 -0.6182 1.4541 H 0 0 0 0 0 0 -11.4414 0.7448 0.3396 H 0 0 0 0 0 0 -12.2178 -0.7834 -0.0634 H 0 0 0 0 0 0 -10.1036 -0.5520 -1.3537 H 0 0 0 0 0 0 -10.0037 -1.9017 -0.2496 H 0 0 0 0 0 0 -8.7461 -0.4712 1.3869 H 0 0 0 0 0 0 -8.8459 0.8796 0.2831 H 0 0 0 0 0 0 -7.5503 -0.4228 -1.4266 H 0 0 0 0 0 0 -7.4506 -1.7728 -0.3221 H 0 0 0 0 0 0 -6.1968 -0.3436 1.3137 H 0 0 0 0 0 0 -6.2966 1.0079 0.2105 H 0 0 0 0 0 0 -5.0018 -0.2953 -1.5001 H 0 0 0 0 0 0 -4.9020 -1.6449 -0.3953 H 0 0 0 0 0 0 -3.6474 -0.2171 1.2400 H 0 0 0 0 0 0 -3.7476 1.1354 0.1381 H 0 0 0 0 0 0 -2.4528 -0.1694 -1.5748 H 0 0 0 0 0 0 -2.3524 -1.5179 -0.4692 H 0 0 0 0 0 0 -1.0898 -0.0951 1.1624 H 0 0 0 0 0 0 -1.1922 1.2606 0.0644 H 0 0 0 0 0 0 0.1117 -0.0300 -1.6477 H 0 0 0 0 0 0 0.2090 -1.3880 -0.5289 H 0 0 0 0 0 0 2.4221 0.4167 -1.6356 H 0 0 0 0 0 0 2.2719 -2.0853 -0.8841 H 0 0 0 0 0 0 5.4560 -0.8539 1.1789 H 0 0 0 0 0 0 6.2411 -1.0182 -0.3776 H 0 0 0 0 0 0 5.0735 0.8634 -1.3237 H 0 0 0 0 0 0 3.3744 0.9163 1.2120 H 0 0 0 0 0 0 2.0933 2.4237 -0.5621 H 0 0 0 0 0 0 2.4834 4.8908 -1.2801 H 0 0 0 0 0 0 1.7062 4.7754 0.3081 H 0 0 0 0 0 0 3.1587 5.7559 0.1031 H 0 0 0 0 0 0 6.8448 1.5152 -0.0361 H 0 0 0 0 0 0 5.5925 2.5279 0.4396 H 0 0 0 0 0 0 6.0400 1.2594 1.3858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 24 59 1 0 0 0 M CHG 2 24 1 25 -1 M END > ZINC04646293 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 12_R_11_17_13_47 > 16_S_24_17_15_51 > 17_R_18_12_16_52 > -104.931 > 5.32648e-05 > 1 $$$$ ZINC04646294 3D Structure written by MMmdl. 59 59 0 0 1 0 999 V2000 -8.0212 -0.7881 1.3998 C 0 0 0 0 0 0 -6.4998 -0.8918 1.5553 C 0 0 0 0 0 0 -5.7652 0.3208 0.9662 C 0 0 0 0 0 0 -4.2416 0.2154 1.1204 C 0 0 0 0 0 0 -3.5056 1.4245 0.5255 C 0 0 0 0 0 0 -1.9812 1.2980 0.6516 C 0 0 0 0 0 0 -1.2311 2.4809 0.0188 C 0 0 0 0 0 0 0.3033 2.3871 0.1290 C 0 0 2 0 0 0 0.9704 3.6575 -0.4256 C 0 0 0 0 0 0 2.4977 3.6585 -0.2800 C 0 0 0 0 0 0 0.7482 1.2939 -0.6692 O 0 0 0 0 0 0 1.1823 0.1382 0.0440 C 0 0 2 0 0 0 2.5231 0.3290 0.7257 C 0 0 0 0 0 0 3.5310 -0.5628 0.6727 C 0 0 0 0 0 0 3.4242 -1.8725 -0.0830 C 0 0 0 0 0 0 1.9763 -2.2281 -0.4144 C 0 0 1 0 0 0 1.2477 -0.9893 -1.0040 C 0 0 1 0 0 0 -0.0960 -1.1518 -1.5786 N 0 0 0 0 0 0 -0.9596 -2.1731 -1.5777 C 0 0 0 0 0 0 -0.6482 -3.3121 -1.2366 O 0 0 0 0 0 0 -2.3723 -1.8786 -2.0587 C 0 0 0 0 0 0 4.8935 -0.3373 1.3796 C 0 0 0 0 0 0 4.8735 0.4305 2.3605 O 0 0 0 0 0 0 1.9725 -3.3881 -1.3119 N 0 3 0 0 0 0 5.8472 -0.9796 0.8929 O 0 5 0 0 0 0 -8.4110 0.0949 1.9074 H 0 0 0 0 0 0 -8.3089 -0.7255 0.3499 H 0 0 0 0 0 0 -8.5164 -1.6604 1.8274 H 0 0 0 0 0 0 -6.1511 -1.8049 1.0711 H 0 0 0 0 0 0 -6.2538 -0.9915 2.6135 H 0 0 0 0 0 0 -6.1175 1.2308 1.4544 H 0 0 0 0 0 0 -6.0188 0.4206 -0.0902 H 0 0 0 0 0 0 -3.8926 -0.6991 0.6394 H 0 0 0 0 0 0 -3.9896 0.1219 2.1780 H 0 0 0 0 0 0 -3.8389 2.3360 1.0243 H 0 0 0 0 0 0 -3.7761 1.5325 -0.5258 H 0 0 0 0 0 0 -1.6704 0.3710 0.1756 H 0 0 0 0 0 0 -1.7050 1.2145 1.7039 H 0 0 0 0 0 0 -1.5626 3.3995 0.5051 H 0 0 0 0 0 0 -1.5125 2.5764 -1.0305 H 0 0 0 0 0 0 0.5849 2.2733 1.1778 H 0 0 0 0 0 0 0.7095 3.7824 -1.4770 H 0 0 0 0 0 0 0.5743 4.5309 0.0940 H 0 0 0 0 0 0 2.9281 4.5785 -0.6751 H 0 0 0 0 0 0 2.7974 3.5773 0.7655 H 0 0 0 0 0 0 2.9496 2.8255 -0.8194 H 0 0 0 0 0 0 0.4624 -0.1224 0.8208 H 0 0 0 0 0 0 2.6705 1.2302 1.3051 H 0 0 0 0 0 0 4.0350 -1.7691 -0.9818 H 0 0 0 0 0 0 3.8815 -2.6613 0.5185 H 0 0 0 0 0 0 1.4691 -2.5228 0.5067 H 0 0 0 0 0 0 1.8635 -0.6197 -1.8266 H 0 0 0 0 0 0 -0.4742 -0.2577 -1.8702 H 0 0 0 0 0 0 -2.7253 -0.9175 -1.6837 H 0 0 0 0 0 0 -2.4077 -1.8605 -3.1480 H 0 0 0 0 0 0 -3.0616 -2.6479 -1.7085 H 0 0 0 0 0 0 2.4082 -3.1479 -2.1869 H 0 0 0 0 0 0 2.4447 -4.1592 -0.8678 H 0 0 0 0 0 0 0.9822 -3.6071 -1.4465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 24 59 1 0 0 0 M CHG 2 24 1 25 -1 M END > ZINC04646294 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_11_7_9_41 > 12_R_11_17_13_47 > 16_S_24_17_15_51 > 17_R_18_12_16_52 > -109.231 > 0.000122402 > 1 $$$$ ZINC03833963 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.4236 -4.4748 -0.5181 C 0 0 0 0 0 0 0.1769 -3.6840 -0.1543 C 0 0 0 0 0 0 -0.8341 -4.2616 0.2376 O 0 0 0 0 0 0 0.2363 -2.3580 -0.3026 N 0 0 0 0 0 0 -0.6980 -1.3046 0.1208 C 0 0 2 0 0 0 -2.1374 -1.4051 -0.4667 C 0 0 2 0 0 0 -3.0182 -0.2440 -0.0078 C 0 0 0 0 0 0 -2.3172 1.0923 -0.0649 C 0 0 0 0 0 0 -0.9831 1.2083 -0.1719 C 0 0 0 0 0 0 -0.0349 0.0338 -0.2850 C 0 0 1 0 0 0 1.1091 0.1767 0.5512 O 0 0 0 0 0 0 2.1720 0.9498 0.1321 C 0 0 0 0 0 0 2.1597 1.7933 -1.0079 C 0 0 0 0 0 0 3.3023 2.5403 -1.3551 C 0 0 0 0 0 0 4.4684 2.4563 -0.5720 C 0 0 0 0 0 0 4.4882 1.6272 0.5644 C 0 0 0 0 0 0 3.3446 0.8824 0.9118 C 0 0 0 0 0 0 -3.2653 2.3143 0.0191 C 0 0 0 0 0 0 -2.8969 3.3233 -0.6115 O 0 0 0 0 0 0 -4.3165 2.1147 0.6621 O 0 5 0 0 0 0 -2.8351 -2.6391 -0.0855 N 0 3 0 0 0 0 1.6710 -4.3436 -1.5717 H 0 0 0 0 0 0 2.2732 -4.1501 0.0833 H 0 0 0 0 0 0 1.2694 -5.5390 -0.3358 H 0 0 0 0 0 0 1.1302 -1.9900 -0.6050 H 0 0 0 0 0 0 -0.7668 -1.3295 1.2105 H 0 0 0 0 0 0 -2.0596 -1.3795 -1.5552 H 0 0 0 0 0 0 -3.9246 -0.1889 -0.6154 H 0 0 0 0 0 0 -3.3444 -0.3693 1.0266 H 0 0 0 0 0 0 -0.5583 2.2032 -0.2065 H 0 0 0 0 0 0 0.2609 -0.0373 -1.3333 H 0 0 0 0 0 0 1.2822 1.9048 -1.6266 H 0 0 0 0 0 0 3.2783 3.1883 -2.2195 H 0 0 0 0 0 0 5.3414 3.0357 -0.8367 H 0 0 0 0 0 0 5.3776 1.5680 1.1747 H 0 0 0 0 0 0 3.3652 0.2551 1.7907 H 0 0 0 0 0 0 -3.1722 -2.5362 0.8588 H 0 0 0 0 0 0 -3.6017 -2.8253 -0.7109 H 0 0 0 0 0 0 -2.1511 -3.4030 -0.0902 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 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M CHG 2 20 -1 21 1 M END > ZINC03833963 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_4_10_6_26 > 6_S_21_5_7_27 > 10_R_11_5_9_31 > -97.1579 > 3.7827e-05 > 1 $$$$ ZINC03833964 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.8977 -4.4331 0.2218 C 0 0 0 0 0 0 -0.3659 -3.5889 0.2751 C 0 0 0 0 0 0 -1.4698 -4.1233 0.1942 O 0 0 0 0 0 0 -0.2007 -2.2711 0.4335 N 0 0 0 0 0 0 -1.1254 -1.1295 0.3615 C 0 0 2 0 0 0 -2.6389 -1.3896 0.1195 C 0 0 2 0 0 0 -3.4252 -0.0886 0.2669 C 0 0 0 0 0 0 -2.7787 1.0609 -0.4782 C 0 0 0 0 0 0 -1.5019 1.0253 -0.9037 C 0 0 0 0 0 0 -0.5709 -0.1541 -0.6965 C 0 0 1 0 0 0 0.7175 0.2187 -0.2215 O 0 0 0 0 0 0 1.5152 0.9441 -1.1496 C 0 0 0 0 0 0 2.9380 1.0947 -0.6475 C 0 0 0 0 0 0 4.0268 0.9541 -1.5337 C 0 0 0 0 0 0 5.3463 1.1068 -1.0638 C 0 0 0 0 0 0 5.5816 1.4065 0.2922 C 0 0 0 0 0 0 4.4969 1.5570 1.1779 C 0 0 0 0 0 0 3.1778 1.4037 0.7078 C 0 0 0 0 0 0 -3.7118 2.2771 -0.7141 C 0 0 0 0 0 0 -3.4466 2.9748 -1.7114 O 0 0 0 0 0 0 -4.6422 2.3890 0.1107 O 0 5 0 0 0 0 -3.2155 -2.3794 1.0357 N 0 3 0 0 0 0 1.5411 -4.1102 -0.5972 H 0 0 0 0 0 0 1.4549 -4.3531 1.1554 H 0 0 0 0 0 0 0.6512 -5.4836 0.0627 H 0 0 0 0 0 0 0.7613 -1.9532 0.4765 H 0 0 0 0 0 0 -1.0395 -0.6301 1.3288 H 0 0 0 0 0 0 -2.7677 -1.7646 -0.8980 H 0 0 0 0 0 0 -3.5090 0.2212 1.3103 H 0 0 0 0 0 0 -4.4444 -0.2165 -0.1049 H 0 0 0 0 0 0 -1.1286 1.8805 -1.4509 H 0 0 0 0 0 0 -0.4744 -0.6691 -1.6544 H 0 0 0 0 0 0 1.1062 1.9415 -1.3125 H 0 0 0 0 0 0 1.5263 0.4337 -2.1141 H 0 0 0 0 0 0 3.8542 0.7322 -2.5769 H 0 0 0 0 0 0 6.1782 0.9998 -1.7450 H 0 0 0 0 0 0 6.5935 1.5287 0.6513 H 0 0 0 0 0 0 4.6755 1.7966 2.2162 H 0 0 0 0 0 0 2.3451 1.5282 1.3853 H 0 0 0 0 0 0 -4.1866 -2.5238 0.8105 H 0 0 0 0 0 0 -2.6797 -3.2356 0.8666 H 0 0 0 0 0 0 -3.1041 -2.0732 1.9882 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 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M CHG 2 21 -1 22 1 M END > ZINC03833964 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_4_10_6_27 > 6_S_22_5_7_28 > 10_R_11_5_9_32 > -100.871 > 0.000113346 > 1 $$$$ ZINC03832036 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 0.6547 -3.8197 2.1159 C 0 0 0 0 0 0 0.4146 -3.9187 0.6019 C 0 0 0 0 0 0 0.9821 -2.7217 -0.1804 C 0 0 0 0 0 0 0.7992 -2.9285 -1.6976 C 0 0 0 0 0 0 1.5192 -1.8884 -2.5668 C 0 0 0 0 0 0 0.3215 -1.5031 0.2659 N 0 0 0 0 0 0 0.8243 -0.2491 0.3407 C 0 0 0 0 0 0 2.1961 0.0151 0.1302 C 0 0 0 0 0 0 2.7109 1.3238 0.2328 C 0 0 0 0 0 0 1.8422 2.3804 0.5725 C 0 0 0 0 0 0 0.4720 2.1374 0.7752 C 0 0 0 0 0 0 -0.0489 0.8322 0.6383 C 0 0 0 0 0 0 -1.4596 0.6385 0.7355 N 0 0 0 0 0 0 -2.0571 -0.0352 1.7306 C 0 0 0 0 0 0 -1.5143 -0.5038 2.7297 O 0 0 0 0 0 0 -3.5378 -0.2127 1.4760 C 0 0 0 0 0 0 -3.7736 0.6180 0.2175 C 0 0 0 0 0 0 -2.3759 0.9313 -0.3787 C 0 0 0 0 0 0 -2.0255 -0.0174 -1.5605 C 0 0 0 0 0 0 -2.9476 0.0935 -2.6359 O 0 0 0 0 0 0 -2.2793 2.4170 -0.8133 C 0 0 0 0 0 0 -3.3403 2.7301 -1.6940 O 0 0 0 0 0 0 4.1693 1.5874 -0.0186 C 0 0 0 0 0 0 4.9081 0.6287 -0.3365 O 0 0 0 0 0 0 4.5919 2.7603 0.0884 O 0 5 0 0 0 0 0.1357 -2.9668 2.5548 H 0 0 0 0 0 0 0.3032 -4.7159 2.6264 H 0 0 0 0 0 0 1.7168 -3.7054 2.3353 H 0 0 0 0 0 0 -0.6529 -4.0264 0.4055 H 0 0 0 0 0 0 0.8835 -4.8347 0.2401 H 0 0 0 0 0 0 2.0486 -2.6720 0.0410 H 0 0 0 0 0 0 1.1865 -3.9113 -1.9685 H 0 0 0 0 0 0 -0.2618 -2.9422 -1.9474 H 0 0 0 0 0 0 1.1190 -0.8875 -2.4100 H 0 0 0 0 0 0 2.5849 -1.8533 -2.3363 H 0 0 0 0 0 0 1.4163 -2.1220 -3.6258 H 0 0 0 0 0 0 -0.3063 -1.6703 1.0419 H 0 0 0 0 0 0 2.8938 -0.7702 -0.1149 H 0 0 0 0 0 0 2.2435 3.3804 0.6622 H 0 0 0 0 0 0 -0.1712 2.9672 1.0227 H 0 0 0 0 0 0 -4.1285 0.1342 2.3237 H 0 0 0 0 0 0 -3.7461 -1.2688 1.3055 H 0 0 0 0 0 0 -4.2856 1.5395 0.4991 H 0 0 0 0 0 0 -4.4261 0.1055 -0.4895 H 0 0 0 0 0 0 -1.0246 0.2003 -1.9377 H 0 0 0 0 0 0 -2.0094 -1.0564 -1.2274 H 0 0 0 0 0 0 -2.6441 -0.4705 -3.3347 H 0 0 0 0 0 0 -2.3355 3.0863 0.0458 H 0 0 0 0 0 0 -1.3319 2.6145 -1.3178 H 0 0 0 0 0 0 -3.4148 1.9790 -2.2816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 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 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC03832036 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 7.78344 > 6.0405e-05 > 1 $$$$ ZINC04134491 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 1.4850 -2.8894 2.4971 C 0 0 0 0 0 0 0.2124 -3.1971 1.6971 C 0 0 0 0 0 0 -0.5001 -1.9514 1.1368 C 0 0 2 0 0 0 -1.8169 -2.3460 0.4368 C 0 0 0 0 0 0 -2.6776 -1.1538 -0.0318 C 0 0 0 0 0 0 -3.4088 -0.4577 1.1375 C 0 0 0 0 0 0 -4.2169 0.7529 0.6460 C 0 0 0 0 0 0 -5.2270 0.3425 -0.4364 C 0 0 0 0 0 0 -4.5293 -0.3831 -1.5974 C 0 0 0 0 0 0 -3.7076 -1.5832 -1.0966 C 0 0 0 0 0 0 0.3392 -1.3575 0.1491 O 0 0 0 0 0 0 1.0018 -0.1496 0.5193 C 0 0 2 0 0 0 0.0610 1.0323 0.6516 C 0 0 0 0 0 0 0.2791 2.2428 0.1052 C 0 0 0 0 0 0 1.5185 2.5593 -0.7057 C 0 0 0 0 0 0 2.6255 1.5291 -0.4909 C 0 0 1 0 0 0 2.0435 0.0912 -0.5914 C 0 0 1 0 0 0 2.9599 -1.0585 -0.5957 N 0 0 0 0 0 0 4.2841 -1.1661 -0.4423 C 0 0 0 0 0 0 5.0415 -0.1982 -0.4443 O 0 0 0 0 0 0 4.8413 -2.5725 -0.2873 C 0 0 0 0 0 0 -0.7171 3.4242 0.2525 C 0 0 0 0 0 0 -1.4838 3.3680 1.2330 O 0 0 0 0 0 0 3.6944 1.7951 -1.4593 N 0 3 0 0 0 0 -0.6138 4.3072 -0.6243 O 0 5 0 0 0 0 1.2800 -2.1879 3.3067 H 0 0 0 0 0 0 1.8896 -3.7985 2.9426 H 0 0 0 0 0 0 2.2616 -2.4615 1.8661 H 0 0 0 0 0 0 -0.4783 -3.7300 2.3521 H 0 0 0 0 0 0 0.4480 -3.8852 0.8846 H 0 0 0 0 0 0 -0.7161 -1.2695 1.9599 H 0 0 0 0 0 0 -2.4163 -2.9733 1.0977 H 0 0 0 0 0 0 -1.5697 -2.9716 -0.4215 H 0 0 0 0 0 0 -2.0176 -0.4268 -0.5068 H 0 0 0 0 0 0 -2.7062 -0.1230 1.8993 H 0 0 0 0 0 0 -4.0774 -1.1628 1.6326 H 0 0 0 0 0 0 -3.5361 1.5114 0.2529 H 0 0 0 0 0 0 -4.7343 1.2219 1.4836 H 0 0 0 0 0 0 -5.9875 -0.3061 -0.0002 H 0 0 0 0 0 0 -5.7488 1.2255 -0.8076 H 0 0 0 0 0 0 -5.2686 -0.7131 -2.3277 H 0 0 0 0 0 0 -3.8730 0.3168 -2.1172 H 0 0 0 0 0 0 -3.2006 -2.0479 -1.9429 H 0 0 0 0 0 0 -4.3772 -2.3388 -0.6834 H 0 0 0 0 0 0 1.5035 -0.2724 1.4799 H 0 0 0 0 0 0 -0.8374 0.8991 1.2356 H 0 0 0 0 0 0 1.8698 3.5568 -0.4323 H 0 0 0 0 0 0 1.2061 2.6116 -1.7504 H 0 0 0 0 0 0 3.0425 1.6650 0.5092 H 0 0 0 0 0 0 1.5092 0.0325 -1.5419 H 0 0 0 0 0 0 2.4417 -1.9292 -0.5643 H 0 0 0 0 0 0 4.4339 -3.0508 0.6038 H 0 0 0 0 0 0 4.5945 -3.1841 -1.1554 H 0 0 0 0 0 0 5.9271 -2.5462 -0.1887 H 0 0 0 0 0 0 3.3502 1.6632 -2.3960 H 0 0 0 0 0 0 4.0444 2.7303 -1.3274 H 0 0 0 0 0 0 4.4213 1.1081 -1.2405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 11 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 10 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 M CHG 2 24 1 25 -1 M END > ZINC04134491 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_11_4_2_31 > 12_R_11_17_13_45 > 16_S_24_17_15_49 > 17_R_18_12_16_50 > -101.053 > 8.11806e-05 > 1 $$$$ ZINC03833962 3D Structure written by MMmdl. 60 61 0 0 1 0 999 V2000 -1.4355 -2.9541 -2.7769 C 0 0 0 0 0 0 0.0001 -2.8814 -2.2402 C 0 0 0 0 0 0 0.3861 -1.5067 -1.6639 C 0 0 2 0 0 0 1.8653 -1.4820 -1.2406 C 0 0 0 0 0 0 2.3270 -0.1046 -0.7312 C 0 0 0 0 0 0 3.8266 -0.0205 -0.3842 C 0 0 0 0 0 0 4.2054 -0.8954 0.8312 C 0 0 0 0 0 0 5.6967 -0.7677 1.1844 C 0 0 0 0 0 0 6.0888 0.6963 1.4320 C 0 0 0 0 0 0 5.7253 1.5728 0.2248 C 0 0 0 0 0 0 4.2342 1.4447 -0.1249 C 0 0 0 0 0 0 -0.3910 -1.2720 -0.4931 O 0 0 0 0 0 0 -1.4258 -0.2976 -0.6090 C 0 0 2 0 0 0 -0.9005 1.1178 -0.7572 C 0 0 0 0 0 0 -1.3493 2.1714 -0.0495 C 0 0 0 0 0 0 -2.4528 2.0506 0.9813 C 0 0 0 0 0 0 -3.2400 0.7501 0.8336 C 0 0 1 0 0 0 -2.2642 -0.4492 0.6757 C 0 0 1 0 0 0 -2.7970 -1.8194 0.6968 N 0 0 0 0 0 0 -4.0397 -2.3109 0.7491 C 0 0 0 0 0 0 -5.0270 -1.6178 0.9846 O 0 0 0 0 0 0 -4.1917 -3.8075 0.5266 C 0 0 0 0 0 0 -0.7808 3.6053 -0.2220 C 0 0 0 0 0 0 -0.2280 3.8410 -1.3134 O 0 0 0 0 0 0 -4.1384 0.6238 1.9860 N 0 3 0 0 0 0 -0.9676 4.3627 0.7529 O 0 5 0 0 0 0 -1.6131 -2.1838 -3.5283 H 0 0 0 0 0 0 -1.6245 -3.9209 -3.2438 H 0 0 0 0 0 0 -2.1672 -2.8259 -1.9814 H 0 0 0 0 0 0 0.6818 -3.1239 -3.0567 H 0 0 0 0 0 0 0.1481 -3.6536 -1.4845 H 0 0 0 0 0 0 0.2261 -0.7436 -2.4277 H 0 0 0 0 0 0 2.4869 -1.7663 -2.0904 H 0 0 0 0 0 0 2.0270 -2.2383 -0.4733 H 0 0 0 0 0 0 2.1089 0.6359 -1.5022 H 0 0 0 0 0 0 1.7349 0.1882 0.1370 H 0 0 0 0 0 0 4.3929 -0.3710 -1.2486 H 0 0 0 0 0 0 3.6016 -0.6075 1.6929 H 0 0 0 0 0 0 3.9815 -1.9431 0.6337 H 0 0 0 0 0 0 6.3005 -1.1751 0.3724 H 0 0 0 0 0 0 5.9225 -1.3667 2.0672 H 0 0 0 0 0 0 7.1575 0.7685 1.6370 H 0 0 0 0 0 0 5.5776 1.0687 2.3209 H 0 0 0 0 0 0 6.3293 1.2842 -0.6363 H 0 0 0 0 0 0 5.9669 2.6155 0.4349 H 0 0 0 0 0 0 4.0144 2.0560 -1.0017 H 0 0 0 0 0 0 3.6332 1.8579 0.6869 H 0 0 0 0 0 0 -2.0436 -0.5076 -1.4832 H 0 0 0 0 0 0 -0.1272 1.2959 -1.4914 H 0 0 0 0 0 0 -3.1191 2.9105 0.8825 H 0 0 0 0 0 0 -1.9783 2.1319 1.9610 H 0 0 0 0 0 0 -3.8587 0.8141 -0.0639 H 0 0 0 0 0 0 -1.5666 -0.4021 1.5145 H 0 0 0 0 0 0 -2.0677 -2.4902 0.4826 H 0 0 0 0 0 0 -3.8444 -4.0847 -0.4691 H 0 0 0 0 0 0 -3.6185 -4.3686 1.2649 H 0 0 0 0 0 0 -5.2378 -4.1038 0.6129 H 0 0 0 0 0 0 -3.6013 0.5457 2.8338 H 0 0 0 0 0 0 -4.7590 1.4165 2.0190 H 0 0 0 0 0 0 -4.6668 -0.2356 1.8117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 12 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 5 35 1 0 0 0 5 36 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 M CHG 2 25 1 26 -1 M END > ZINC03833962 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_12_4_2_32 > 13_R_12_18_14_48 > 17_S_25_18_16_52 > 18_R_19_13_17_53 > -103.244 > 9.34257e-05 > 1 $$$$ ZINC03833965 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 1.5564 3.3915 -1.6998 C 0 0 0 0 0 0 0.0611 3.0614 -1.6074 C 0 0 0 0 0 0 -0.2693 2.0015 -0.5422 C 0 0 1 0 0 0 -1.7898 1.7737 -0.4518 C 0 0 0 0 0 0 -2.2122 0.8005 0.6592 C 0 0 0 0 0 0 -3.7156 0.6147 0.7235 C 0 0 0 0 0 0 -4.3773 -0.1447 -0.2647 C 0 0 0 0 0 0 -5.7732 -0.3216 -0.2046 C 0 0 0 0 0 0 -6.5126 0.2605 0.8430 C 0 0 0 0 0 0 -5.8556 1.0211 1.8293 C 0 0 0 0 0 0 -4.4597 1.1988 1.7699 C 0 0 0 0 0 0 0.3478 0.7832 -0.9505 O 0 0 0 0 0 0 1.0910 0.0911 0.0510 C 0 0 2 0 0 0 2.3881 0.7859 0.4161 C 0 0 0 0 0 0 3.5764 0.1620 0.5224 C 0 0 0 0 0 0 3.7415 -1.3258 0.2880 C 0 0 0 0 0 0 2.4062 -2.0657 0.3300 C 0 0 1 0 0 0 1.3528 -1.3127 -0.5297 C 0 0 1 0 0 0 0.0474 -1.9420 -0.7797 N 0 0 0 0 0 0 -0.5279 -3.0506 -0.3003 C 0 0 0 0 0 0 0.0879 -3.9032 0.3354 O 0 0 0 0 0 0 -2.0086 -3.2372 -0.5929 C 0 0 0 0 0 0 4.8860 0.9042 0.8972 C 0 0 0 0 0 0 4.7431 1.9570 1.5480 O 0 0 0 0 0 0 2.6285 -3.4504 -0.1000 N 0 3 0 0 0 0 5.9334 0.3375 0.5224 O 0 5 0 0 0 0 2.1432 2.5115 -1.9649 H 0 0 0 0 0 0 1.7431 4.1518 -2.4582 H 0 0 0 0 0 0 1.9393 3.7718 -0.7520 H 0 0 0 0 0 0 -0.2938 2.7273 -2.5829 H 0 0 0 0 0 0 -0.4812 3.9809 -1.3837 H 0 0 0 0 0 0 0.1009 2.3481 0.4246 H 0 0 0 0 0 0 -2.1601 1.4196 -1.4143 H 0 0 0 0 0 0 -2.2813 2.7312 -0.2733 H 0 0 0 0 0 0 -1.8432 1.1539 1.6232 H 0 0 0 0 0 0 -1.7639 -0.1777 0.4983 H 0 0 0 0 0 0 -3.8191 -0.5889 -1.0754 H 0 0 0 0 0 0 -6.2791 -0.9007 -0.9636 H 0 0 0 0 0 0 -7.5839 0.1270 0.8888 H 0 0 0 0 0 0 -6.4230 1.4707 2.6315 H 0 0 0 0 0 0 -3.9661 1.7867 2.5307 H 0 0 0 0 0 0 0.5037 0.0071 0.9664 H 0 0 0 0 0 0 2.3519 1.8469 0.6223 H 0 0 0 0 0 0 4.2418 -1.4400 -0.6755 H 0 0 0 0 0 0 4.4212 -1.7254 1.0441 H 0 0 0 0 0 0 2.0544 -2.0936 1.3635 H 0 0 0 0 0 0 1.7938 -1.1683 -1.5182 H 0 0 0 0 0 0 -0.5649 -1.3135 -1.2863 H 0 0 0 0 0 0 -2.6075 -2.6455 0.1002 H 0 0 0 0 0 0 -2.2533 -2.9341 -1.6112 H 0 0 0 0 0 0 -2.2927 -4.2833 -0.4738 H 0 0 0 0 0 0 3.3050 -3.8870 0.5055 H 0 0 0 0 0 0 1.7162 -3.9031 0.0019 H 0 0 0 0 0 0 2.9318 -3.4694 -1.0596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 12 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 5 35 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 M CHG 2 25 1 26 -1 M END > ZINC03833965 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_12_4_2_32 > 13_R_12_18_14_42 > 17_S_25_18_16_46 > 18_R_19_13_17_47 > -107.49 > 5.80807e-05 > 1 $$$$ ZINC03833966 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 2.7312 4.7147 0.0260 C 0 0 0 0 0 0 3.7944 3.6408 0.1949 C 0 0 0 0 0 0 4.9858 3.9404 0.1605 O 0 0 0 0 0 0 3.3594 2.3925 0.3998 N 0 0 0 0 0 0 4.0393 1.0887 0.4328 C 0 0 2 0 0 0 5.5866 1.0346 0.2898 C 0 0 2 0 0 0 6.0879 -0.3857 0.5418 C 0 0 0 0 0 0 5.2777 -1.4205 -0.2110 C 0 0 0 0 0 0 4.0626 -1.1566 -0.7272 C 0 0 0 0 0 0 3.3664 0.1880 -0.6237 C 0 0 1 0 0 0 2.0021 0.0931 -0.2241 O 0 0 0 0 0 0 1.1463 -0.5598 -1.1522 C 0 0 0 0 0 0 -0.2992 -0.3706 -0.6826 C 0 0 0 0 0 0 -1.3152 -1.0600 -1.6037 C 0 0 0 0 0 0 -2.7414 -0.8356 -1.1400 C 0 0 0 0 0 0 -3.3080 -1.6755 -0.1614 C 0 0 0 0 0 0 -4.6308 -1.4632 0.2727 C 0 0 0 0 0 0 -5.4110 -0.4116 -0.2583 C 0 0 0 0 0 0 -4.8299 0.4246 -1.2381 C 0 0 0 0 0 0 -3.5077 0.2175 -1.6770 C 0 0 0 0 0 0 -6.7970 -0.1927 0.1982 C 0 0 0 0 0 0 -7.2836 1.1125 0.4386 C 0 0 0 0 0 0 -8.6063 1.3240 0.8749 C 0 0 0 0 0 0 -9.4646 0.2276 1.0766 C 0 0 0 0 0 0 -8.9957 -1.0779 0.8412 C 0 0 0 0 0 0 -7.6718 -1.2833 0.4060 C 0 0 0 0 0 0 5.9668 -2.8041 -0.3439 C 0 0 0 0 0 0 5.6133 -3.4914 -1.3211 O 0 0 0 0 0 0 6.8204 -3.0494 0.5335 O 0 5 0 0 0 0 6.2902 1.9380 1.2067 N 0 3 0 0 0 0 2.0855 4.4859 -0.8223 H 0 0 0 0 0 0 2.1155 4.7929 0.9224 H 0 0 0 0 0 0 3.1926 5.6864 -0.1543 H 0 0 0 0 0 0 2.3528 2.2740 0.3974 H 0 0 0 0 0 0 3.7966 0.6647 1.4094 H 0 0 0 0 0 0 5.8509 1.3244 -0.7293 H 0 0 0 0 0 0 6.0387 -0.6551 1.5985 H 0 0 0 0 0 0 7.1348 -0.4766 0.2433 H 0 0 0 0 0 0 3.5676 -1.9470 -1.2750 H 0 0 0 0 0 0 3.4259 0.6636 -1.6047 H 0 0 0 0 0 0 1.2723 -0.1386 -2.1510 H 0 0 0 0 0 0 1.3774 -1.6240 -1.2080 H 0 0 0 0 0 0 -0.4031 -0.7633 0.3297 H 0 0 0 0 0 0 -0.5243 0.6947 -0.6258 H 0 0 0 0 0 0 -1.2075 -0.6931 -2.6253 H 0 0 0 0 0 0 -1.1185 -2.1325 -1.6430 H 0 0 0 0 0 0 -2.7303 -2.4845 0.2626 H 0 0 0 0 0 0 -5.0457 -2.1125 1.0297 H 0 0 0 0 0 0 -5.4074 1.2292 -1.6690 H 0 0 0 0 0 0 -3.0880 0.8692 -2.4294 H 0 0 0 0 0 0 -6.6339 1.9635 0.2967 H 0 0 0 0 0 0 -8.9609 2.3281 1.0562 H 0 0 0 0 0 0 -10.4797 0.3871 1.4106 H 0 0 0 0 0 0 -9.6512 -1.9233 0.9919 H 0 0 0 0 0 0 -7.3293 -2.2910 0.2204 H 0 0 0 0 0 0 7.2829 1.8748 1.0478 H 0 0 0 0 0 0 5.9498 2.8728 0.9644 H 0 0 0 0 0 0 6.0586 1.7110 2.1596 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 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 M CHG 2 29 -1 30 1 M END > ZINC03833966 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_4_10_6_35 > 6_S_30_5_7_36 > 10_R_11_5_9_40 > -98.999 > 7.05793e-05 > 1 $$$$