ZINC03861213 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 -2.6405 0.3202 -0.2352 C 0 0 0 0 0 0 -1.1711 0.0581 0.1309 C 0 0 2 0 0 0 -0.2336 1.2346 -0.2131 C 0 0 2 0 0 0 1.2008 0.8519 0.1435 C 0 0 1 0 0 0 1.6040 -0.4100 -0.6292 C 0 0 2 0 0 0 0.5794 -1.5384 -0.4018 C 0 0 2 0 0 0 -0.7380 -1.0898 -0.6284 O 0 0 0 0 0 0 0.6832 -2.0345 0.9189 O 0 0 0 0 0 0 2.8588 -0.8817 -0.1601 O 0 0 0 0 0 0 2.0886 1.9238 -0.1668 O 0 0 0 0 0 0 -0.5707 2.4281 0.4797 O 0 0 0 0 0 0 -3.4679 -0.8029 0.0718 O 0 0 0 0 0 0 -2.7278 0.5502 -1.2976 H 0 0 0 0 0 0 -3.0071 1.1914 0.3099 H 0 0 0 0 0 0 -1.1118 -0.1680 1.1971 H 0 0 0 0 0 0 -0.2943 1.4362 -1.2841 H 0 0 0 0 0 0 1.2582 0.6528 1.2159 H 0 0 0 0 0 0 1.6660 -0.1946 -1.6975 H 0 0 0 0 0 0 0.7327 -2.3453 -1.1323 H 0 0 0 0 0 0 0.0401 -2.7562 0.9964 H 0 0 0 0 0 0 2.6431 -1.3701 0.6555 H 0 0 0 0 0 0 2.9857 1.5665 -0.0566 H 0 0 0 0 0 0 0.2021 3.0094 0.3701 H 0 0 0 0 0 0 -4.3797 -0.5913 -0.1707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 20 1 0 0 0 9 21 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 M END > ZINC03861213 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_15 > 3_R_11_4_2_16 > 4_S_10_5_3_17 > 5_R_9_6_4_18 > 6_S_7_8_5_19 > 11.6902 > 0.000145078 > 1 $$$$ ZINC03815614 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 2.6336 1.0270 -0.3589 C 0 0 0 0 0 0 1.3698 0.3650 0.2137 C 0 0 2 0 0 0 1.1739 -1.0851 -0.2908 C 0 0 2 0 0 0 -0.1500 -1.6340 0.2453 C 0 0 1 0 0 0 -1.2918 -0.7145 -0.1903 C 0 0 2 0 0 0 -0.9987 0.7203 0.3049 C 0 0 1 0 0 0 0.2504 1.1364 -0.2341 O 0 0 0 0 0 0 -2.3798 1.7751 -0.2091 S 0 0 0 0 0 0 -2.4942 -1.2277 0.3571 O 0 0 0 0 0 0 -0.3792 -2.9302 -0.2713 O 0 0 0 0 0 0 2.1586 -1.9753 0.1824 O 0 0 0 0 0 0 2.9314 2.2068 0.3674 O 0 0 0 0 0 0 3.4841 0.3498 -0.2651 H 0 0 0 0 0 0 2.5125 1.2488 -1.4198 H 0 0 0 0 0 0 1.4182 0.3711 1.3047 H 0 0 0 0 0 0 1.1740 -1.1032 -1.3823 H 0 0 0 0 0 0 -0.1215 -1.6877 1.3362 H 0 0 0 0 0 0 -1.3744 -0.7094 -1.2793 H 0 0 0 0 0 0 -0.9491 0.7477 1.3951 H 0 0 0 0 0 0 -1.9631 2.8592 0.4524 H 0 0 0 0 0 0 -3.1685 -0.5801 0.1919 H 0 0 0 0 0 0 -1.3009 -3.0966 -0.1022 H 0 0 0 0 0 0 1.7707 -2.8380 0.0698 H 0 0 0 0 0 0 3.7025 2.6066 -0.0052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 20 1 0 0 0 9 21 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 M END > ZINC03815614 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_15 > 3_R_11_4_2_16 > 4_S_10_5_3_17 > 5_R_9_6_4_18 > 6_S_8_7_5_19 > 17.7917 > 0.000177342 > 1 $$$$ ZINC03833800 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 2.6788 -0.0443 -0.2858 C 0 0 0 0 0 0 1.2365 -0.0524 0.2428 C 0 0 2 0 0 0 0.3989 -1.2535 -0.2590 C 0 0 2 0 0 0 -1.0436 -1.1209 0.2369 C 0 0 1 0 0 0 -1.6107 0.2236 -0.2248 C 0 0 2 0 0 0 -0.6989 1.3560 0.2690 C 0 0 1 0 0 0 0.6017 1.1556 -0.2226 O 0 0 0 0 0 0 -1.1692 2.5819 -0.2416 O 0 0 0 0 0 0 -2.9123 0.4346 0.3026 O 0 0 0 0 0 0 -1.8412 -2.1905 -0.2618 O 0 0 0 0 0 0 0.9156 -2.5001 0.1829 O 0 0 0 0 0 0 3.4177 1.0612 0.2341 O 0 0 0 0 0 0 3.1823 -0.9706 -0.0045 H 0 0 0 0 0 0 2.6801 0.0010 -1.3755 H 0 0 0 0 0 0 1.2612 -0.0472 1.3343 H 0 0 0 0 0 0 0.4006 -1.2517 -1.3507 H 0 0 0 0 0 0 -1.0568 -1.1583 1.3282 H 0 0 0 0 0 0 -1.6562 0.2587 -1.3154 H 0 0 0 0 0 0 -0.6189 1.3799 1.3661 H 0 0 0 0 0 0 -0.5472 3.2632 0.0531 H 0 0 0 0 0 0 -3.1335 1.3516 0.0660 H 0 0 0 0 0 0 -2.7586 -1.9579 -0.0393 H 0 0 0 0 0 0 0.2233 -3.1515 -0.0255 H 0 0 0 0 0 0 4.3049 1.0496 -0.1506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 20 1 0 0 0 9 21 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 M END > ZINC03833800 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_15 > 3_R_11_4_2_16 > 4_S_10_5_3_17 > 5_R_9_6_4_18 > 6_R_7_8_5_19 > 13.4262 > 0.000206022 > 1 $$$$ ZINC04134459 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 2.7742 -0.2440 -0.4154 C 0 0 0 0 0 0 1.2348 -0.2299 -0.5143 C 0 0 2 0 0 0 0.6241 1.0889 0.0110 C 0 0 2 0 0 0 -0.9016 1.1204 -0.1395 C 0 0 1 0 0 0 -1.5991 0.0573 0.7202 C 0 0 2 0 0 0 -1.2389 -1.3774 0.2867 C 0 0 2 0 0 0 0.5417 -1.6908 0.3412 S 0 0 0 0 0 0 -1.8237 -1.6287 -0.9779 O 0 0 0 0 0 0 -2.9891 0.2083 0.5084 O 0 0 0 0 0 0 -1.3864 2.3859 0.2754 O 0 0 0 0 0 0 1.0482 2.1997 -0.7515 O 0 0 0 0 0 0 3.2105 -0.2997 0.9339 O 0 0 0 0 0 0 3.1707 -1.1103 -0.9460 H 0 0 0 0 0 0 3.1958 0.6392 -0.8982 H 0 0 0 0 0 0 0.9632 -0.3262 -1.5666 H 0 0 0 0 0 0 0.9058 1.2459 1.0541 H 0 0 0 0 0 0 -1.1723 0.9793 -1.1885 H 0 0 0 0 0 0 -1.3637 0.2065 1.7759 H 0 0 0 0 0 0 -1.6936 -2.0796 0.9881 H 0 0 0 0 0 0 -1.4845 -2.4567 -1.2894 H 0 0 0 0 0 0 -3.1541 -0.3204 -0.2693 H 0 0 0 0 0 0 -2.3069 2.2326 0.4693 H 0 0 0 0 0 0 0.3988 2.8684 -0.5461 H 0 0 0 0 0 0 4.1553 -0.2662 0.9507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 20 1 0 0 0 9 21 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 M END > ZINC04134459 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_15 > 3_S_11_2_4_16 > 4_S_10_5_3_17 > 5_R_9_6_4_18 > 6_S_7_8_5_19 > 12.4743 > 0.000157026 > 1 $$$$ ZINC04134465 3D Structure written by MMmdl. 22 22 0 0 1 0 999 V2000 2.6891 -0.2968 -0.3876 C 0 0 0 0 0 0 1.2524 -0.0324 0.0933 C 0 0 2 0 0 0 0.3104 -1.2301 -0.1785 C 0 0 2 0 0 0 -1.1313 -0.8813 0.2101 C 0 0 1 0 0 0 -1.5501 0.3848 -0.5423 C 0 0 2 0 0 0 -0.5412 1.5155 -0.2544 C 0 0 2 0 0 0 0.7572 1.0841 -0.6519 O 0 0 0 0 0 0 -0.5926 1.8608 1.0333 F 0 0 0 0 0 0 -2.7874 0.7461 -0.1937 F 0 0 0 0 0 0 -1.9564 -1.9864 -0.1340 O 0 0 0 0 0 0 0.6316 -2.3720 0.5808 O 0 0 0 0 0 0 3.5673 0.6871 0.1296 O 0 0 0 0 0 0 3.0269 -1.2702 -0.0282 H 0 0 0 0 0 0 2.7400 -0.3198 -1.4767 H 0 0 0 0 0 0 1.2631 0.1947 1.1614 H 0 0 0 0 0 0 0.3553 -1.4952 -1.2367 H 0 0 0 0 0 0 -1.1999 -0.7023 1.2856 H 0 0 0 0 0 0 -1.5744 0.1966 -1.6162 H 0 0 0 0 0 0 -0.8046 2.4081 -0.8222 H 0 0 0 0 0 0 -2.8522 -1.7461 0.0650 H 0 0 0 0 0 0 -0.1525 -2.9106 0.5382 H 0 0 0 0 0 0 4.4474 0.4910 -0.1529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 10 20 1 0 0 0 11 21 1 0 0 0 12 22 1 0 0 0 M END > ZINC04134465 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_15 > 3_R_11_4_2_16 > 4_S_10_5_3_17 > 5_R_9_6_4_18 > 6_R_8_7_5_19 > 19.5887 > 0.000129734 > 1 $$$$ ZINC04134461 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 0.8080 -2.2860 -0.5339 C 0 0 0 0 0 0 0.1368 -1.3720 0.5177 C 0 0 2 0 0 0 -1.3554 -1.0951 0.2083 C 0 0 2 0 0 0 -1.5331 -0.0494 -0.9077 C 0 0 2 0 0 0 -0.6897 1.2112 -0.6473 C 0 0 2 0 0 0 0.7819 0.8043 -0.4153 C 0 0 2 0 0 0 0.8487 -0.1354 0.6561 O 0 0 0 0 0 0 1.7128 1.9651 -0.0422 C 0 0 0 0 0 0 3.0404 1.4960 -0.1310 O 0 0 0 0 0 0 -1.2064 1.9301 0.4712 O 0 0 0 0 0 0 -2.8972 0.3010 -0.9836 O 0 0 0 0 0 0 -1.9995 -0.6181 1.3771 O 0 0 0 0 0 0 2.0849 -2.6902 -0.0781 O 0 0 0 0 0 0 0.2060 -3.1856 -0.6702 H 0 0 0 0 0 0 0.8890 -1.8171 -1.5134 H 0 0 0 0 0 0 0.1933 -1.8894 1.4771 H 0 0 0 0 0 0 -1.8529 -2.0258 -0.0688 H 0 0 0 0 0 0 -1.2359 -0.4845 -1.8631 H 0 0 0 0 0 0 -0.7534 1.8643 -1.5194 H 0 0 0 0 0 0 1.1589 0.3552 -1.3346 H 0 0 0 0 0 0 1.5902 2.8025 -0.7299 H 0 0 0 0 0 0 1.5082 2.3281 0.9662 H 0 0 0 0 0 0 3.0834 0.6977 0.3836 H 0 0 0 0 0 0 -0.9475 2.8372 0.3972 H 0 0 0 0 0 0 -3.1519 0.4572 -0.0802 H 0 0 0 0 0 0 -1.6345 0.2516 1.5316 H 0 0 0 0 0 0 2.4740 -3.2783 -0.7083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 23 1 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 M END > ZINC04134461 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_16 > 3_R_12_4_2_17 > 4_ANS_3_5_11_18 > 5_S_10_4_6_19 > 6_R_7_5_8_20 > 39.7789 > 0.000102267 > 1 $$$$ ZINC04134448 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 2.3674 -0.8517 0.4716 C 0 0 0 0 0 0 3.4174 0.0567 -0.0052 C 0 0 0 0 0 0 4.2444 0.7736 -0.3803 N 0 0 0 0 0 0 0.9896 -0.5300 -0.1182 C 0 0 1 0 0 0 -0.0643 -1.5697 0.3023 C 0 0 1 0 0 0 -1.4243 -1.1710 -0.2700 C 0 0 2 0 0 0 -1.7969 0.2357 0.2099 C 0 0 1 0 0 0 -0.6658 1.2198 -0.1876 C 0 0 2 0 0 0 0.5684 0.7494 0.3603 O 0 0 0 0 0 0 -0.8562 2.6257 0.4013 C 0 0 0 0 0 0 0.0814 3.4968 -0.1922 O 0 0 0 0 0 0 -3.0382 0.5402 -0.4078 O 0 0 0 0 0 0 -2.4100 -2.0812 0.1709 O 0 0 0 0 0 0 0.2240 -2.8428 -0.2226 O 0 0 0 0 0 0 2.3449 -0.8061 1.5597 H 0 0 0 0 0 0 2.6699 -1.8617 0.1950 H 0 0 0 0 0 0 1.0706 -0.4985 -1.2067 H 0 0 0 0 0 0 -0.1171 -1.6348 1.3907 H 0 0 0 0 0 0 -1.3903 -1.1879 -1.3621 H 0 0 0 0 0 0 -1.9224 0.2417 1.2946 H 0 0 0 0 0 0 -0.5921 1.2772 -1.2760 H 0 0 0 0 0 0 -1.8542 3.0077 0.1849 H 0 0 0 0 0 0 -0.7354 2.6213 1.4856 H 0 0 0 0 0 0 0.9437 3.1170 -0.0788 H 0 0 0 0 0 0 -3.3044 1.4152 -0.1640 H 0 0 0 0 0 0 -3.2363 -1.6665 -0.0541 H 0 0 0 0 0 0 -0.5994 -3.3181 -0.1636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 3 3 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 M END > ZINC04134448 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_9_5_1_17 > 5_S_14_6_4_18 > 6_R_13_7_5_19 > 7_R_12_6_8_20 > 8_R_9_7_10_21 > 18.4251 > 9.06537e-05 > 1 $$$$ ZINC04134453 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 2.3191 -0.6046 0.2577 C 0 0 0 0 0 0 3.1985 0.5297 -0.2912 C 0 0 0 0 0 0 0.8689 -0.4837 -0.2318 C 0 0 1 0 0 0 -0.0334 -1.6294 0.2572 C 0 0 1 0 0 0 -1.4603 -1.3834 -0.2362 C 0 0 2 0 0 0 -1.9507 -0.0106 0.2476 C 0 0 1 0 0 0 -0.9435 1.0805 -0.2104 C 0 0 2 0 0 0 0.3526 0.7346 0.2877 O 0 0 0 0 0 0 -1.2504 2.4807 0.3478 C 0 0 0 0 0 0 -0.4004 3.4288 -0.2742 O 0 0 0 0 0 0 -3.2394 0.1596 -0.3191 O 0 0 0 0 0 0 -2.3040 -2.3903 0.2790 O 0 0 0 0 0 0 0.3857 -2.8591 -0.2823 O 0 0 0 0 0 0 4.5946 0.4142 0.1714 N 0 3 0 0 0 0 2.7166 -1.5706 -0.0592 H 0 0 0 0 0 0 2.3274 -0.6072 1.3488 H 0 0 0 0 0 0 2.8010 1.4982 0.0197 H 0 0 0 0 0 0 3.1809 0.5210 -1.3826 H 0 0 0 0 0 0 0.8623 -0.4476 -1.3236 H 0 0 0 0 0 0 -0.0180 -1.6907 1.3473 H 0 0 0 0 0 0 -1.4909 -1.4195 -1.3280 H 0 0 0 0 0 0 -2.0300 -0.0059 1.3367 H 0 0 0 0 0 0 -0.9214 1.1233 -1.3017 H 0 0 0 0 0 0 -2.2833 2.7544 0.1286 H 0 0 0 0 0 0 -1.1272 2.5118 1.4314 H 0 0 0 0 0 0 -0.6850 4.3002 -0.0355 H 0 0 0 0 0 0 -3.6748 0.8948 0.0878 H 0 0 0 0 0 0 -3.1878 -2.1110 0.0646 H 0 0 0 0 0 0 -0.3662 -3.4364 -0.1771 H 0 0 0 0 0 0 4.6250 0.4622 1.1801 H 0 0 0 0 0 0 4.9875 -0.4648 -0.1353 H 0 0 0 0 0 0 5.1404 1.1738 -0.2117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 14 1 0 0 0 2 17 1 0 0 0 2 18 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 M CHG 1 14 1 M END > ZINC04134453 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_1_19 > 4_S_13_5_3_20 > 5_R_12_6_4_21 > 6_R_11_5_7_22 > 7_R_8_6_9_23 > 30.6334 > 0.000114512 > 1 $$$$ ZINC03833807 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 2.1675 1.6198 0.1165 C 0 0 0 0 0 0 1.2162 0.4615 0.4573 C 0 0 2 0 0 0 1.5147 -0.8125 -0.3649 C 0 0 2 0 0 0 0.4742 -1.8802 -0.0278 C 0 0 1 0 0 0 -0.9332 -1.3572 -0.3231 C 0 0 2 0 0 0 -1.1459 -0.0286 0.4531 C 0 0 1 0 0 0 -0.1014 0.8931 0.1167 O 0 0 0 0 0 0 -2.4792 0.6558 0.1179 C 0 0 0 0 0 0 -3.5042 0.0068 -0.0667 O 0 0 0 0 0 0 -2.4661 1.9811 0.0369 N 0 0 0 0 0 0 -1.8206 -2.3940 0.0723 O 0 0 0 0 0 0 0.7012 -3.0361 -0.8074 O 0 0 0 0 0 0 2.7592 -1.3952 -0.0516 O 0 0 0 0 0 0 1.9775 2.6861 1.0312 O 0 0 0 0 0 0 3.2022 1.2819 0.1944 H 0 0 0 0 0 0 2.0165 1.9638 -0.9074 H 0 0 0 0 0 0 1.2744 0.2402 1.5251 H 0 0 0 0 0 0 1.4876 -0.5857 -1.4322 H 0 0 0 0 0 0 0.5470 -2.1498 1.0286 H 0 0 0 0 0 0 -1.0552 -1.1740 -1.3928 H 0 0 0 0 0 0 -1.1248 -0.2124 1.5289 H 0 0 0 0 0 0 -1.5728 2.4376 0.1743 H 0 0 0 0 0 0 -3.3104 2.4850 -0.1756 H 0 0 0 0 0 0 -2.7040 -2.0398 0.0124 H 0 0 0 0 0 0 -0.1034 -3.5376 -0.7165 H 0 0 0 0 0 0 2.6749 -2.2963 -0.3501 H 0 0 0 0 0 0 2.6452 3.3379 0.8788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 M END > ZINC03833807 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_17 > 3_R_13_4_2_18 > 4_S_12_5_3_19 > 5_R_11_6_4_20 > 6_R_7_8_5_21 > 6.85581 > 0.000176392 > 1 $$$$ ZINC04134464 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 2.8435 -0.1383 -0.3758 C 0 0 0 0 0 0 1.3565 -0.0235 0.0075 C 0 0 2 0 0 0 0.6674 -1.4108 0.0448 C 0 0 2 0 0 0 -0.8408 -1.2465 0.2499 C 0 0 1 0 0 0 -1.3957 -0.3574 -0.8669 C 0 0 2 0 0 0 -0.6870 1.0279 -0.8491 C 0 0 2 0 0 0 0.7144 0.7636 -1.0128 O 0 0 0 0 0 0 -0.9398 1.9268 0.3915 C 0 0 0 0 0 0 -0.1342 2.7816 0.7360 O 0 0 0 0 0 0 -2.0707 1.7723 1.0705 N 0 0 0 0 0 0 -2.8201 -0.3199 -0.7876 O 0 0 0 0 0 0 -1.4722 -2.5090 0.1657 O 0 0 0 0 0 0 1.0983 -2.2256 1.1117 O 0 0 0 0 0 0 3.5324 1.0639 -0.0841 O 0 0 0 0 0 0 3.3132 -0.9369 0.2005 H 0 0 0 0 0 0 2.9547 -0.3940 -1.4300 H 0 0 0 0 0 0 1.2760 0.4516 0.9866 H 0 0 0 0 0 0 0.8570 -1.9363 -0.8929 H 0 0 0 0 0 0 -1.0505 -0.8146 1.2304 H 0 0 0 0 0 0 -1.1599 -0.8261 -1.8245 H 0 0 0 0 0 0 -1.0076 1.6008 -1.7196 H 0 0 0 0 0 0 -2.7360 1.0715 0.7625 H 0 0 0 0 0 0 -2.2352 2.3635 1.8693 H 0 0 0 0 0 0 -3.1519 -0.0174 -1.6236 H 0 0 0 0 0 0 -2.3907 -2.3146 0.0157 H 0 0 0 0 0 0 0.4235 -2.8921 1.1909 H 0 0 0 0 0 0 4.4357 0.9731 -0.3429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 M END > ZINC04134464 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_17 > 3_R_13_4_2_18 > 4_S_12_5_3_19 > 5_R_11_6_4_20 > 6_S_7_8_5_21 > 20.9256 > 0.000123159 > 1 $$$$ ZINC04642454 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -2.7597 -0.4510 1.4311 C 0 0 0 0 0 0 -3.1338 0.2002 0.0914 C 0 0 2 0 0 0 -2.0256 1.1735 -0.3243 C 0 0 1 0 0 0 -0.7042 0.3893 -0.4327 C 0 0 2 0 0 0 -0.4522 -0.1577 0.8627 O 0 0 0 0 0 0 -1.3670 -1.1110 1.3086 C 0 0 2 0 0 0 -1.4043 -2.2380 0.4663 O 0 0 0 0 0 0 0.5168 1.2401 -0.8100 C 0 0 0 0 0 0 1.5943 0.4305 -1.2550 O 0 0 0 0 0 0 2.2360 -0.8148 -0.3000 P 0 0 0 0 0 0 2.6873 -0.2496 0.9855 O 0 0 0 0 0 0 1.3380 -1.9944 -0.3316 O 0 0 0 0 0 0 3.6211 -1.2154 -1.1376 O 0 0 0 0 0 0 -2.4476 1.7136 -1.5531 O 0 0 0 0 0 0 -4.3489 0.9306 0.1839 O 0 0 0 0 0 0 -3.4880 -1.2043 1.7332 H 0 0 0 0 0 0 -2.7128 0.2993 2.2217 H 0 0 0 0 0 0 -3.2523 -0.5779 -0.6664 H 0 0 0 0 0 0 -1.9300 1.9793 0.4059 H 0 0 0 0 0 0 -0.8151 -0.3958 -1.1830 H 0 0 0 0 0 0 -1.0230 -1.4595 2.2847 H 0 0 0 0 0 0 -0.4985 -2.4771 0.2713 H 0 0 0 0 0 0 0.2599 1.9143 -1.6268 H 0 0 0 0 0 0 0.8348 1.8589 0.0295 H 0 0 0 0 0 0 4.2849 -1.1093 -0.4785 H 0 0 0 0 0 0 -3.3791 1.8629 -1.4220 H 0 0 0 0 0 0 -5.0490 0.3217 0.3723 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 M END > ZINC04642454 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_15_3_1_18 > 3_S_14_4_2_19 > 4_R_5_3_8_20 > 6_S_5_7_1_21 > -69.9974 > 0.000109382 > 1 $$$$ ZINC04134470 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 4.3540 0.3868 0.6680 C 0 0 0 0 0 0 3.0825 0.3155 -0.1655 C 0 0 0 0 0 0 3.0585 0.8072 -1.2894 O 0 0 0 0 0 0 2.0412 -0.3233 0.3842 N 0 0 0 0 0 0 0.7131 -0.2852 -0.1792 C 0 0 1 0 0 0 -0.0342 -1.5676 0.2360 C 0 0 1 0 0 0 -1.4610 -1.4566 -0.3085 C 0 0 2 0 0 0 -2.1239 -0.2043 0.2647 C 0 0 1 0 0 0 -1.2767 1.0301 -0.1282 C 0 0 2 0 0 0 0.0517 0.8181 0.3664 O 0 0 0 0 0 0 -1.8039 2.3285 0.5059 C 0 0 0 0 0 0 -1.2201 3.4532 -0.1264 O 0 0 0 0 0 0 -3.4216 -0.1896 -0.2847 O 0 0 0 0 0 0 -2.1828 -2.6046 0.0914 O 0 0 0 0 0 0 0.5470 -2.7265 -0.3307 O 0 0 0 0 0 0 4.1673 0.9098 1.6059 H 0 0 0 0 0 0 4.7292 -0.6126 0.8871 H 0 0 0 0 0 0 5.1299 0.9301 0.1272 H 0 0 0 0 0 0 2.1316 -0.6967 1.3154 H 0 0 0 0 0 0 0.7769 -0.1796 -1.2673 H 0 0 0 0 0 0 -0.0350 -1.6433 1.3256 H 0 0 0 0 0 0 -1.4407 -1.4120 -1.4001 H 0 0 0 0 0 0 -2.1981 -0.2791 1.3511 H 0 0 0 0 0 0 -1.2587 1.1347 -1.2152 H 0 0 0 0 0 0 -2.8851 2.3938 0.3735 H 0 0 0 0 0 0 -1.6082 2.3471 1.5786 H 0 0 0 0 0 0 -1.5524 4.2399 0.2775 H 0 0 0 0 0 0 -3.7003 -1.1000 -0.2554 H 0 0 0 0 0 0 -1.5888 -3.3296 -0.0748 H 0 0 0 0 0 0 1.4804 -2.5776 -0.3996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 M END > ZINC04134470 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_10_4_6_20 > 6_R_15_5_7_21 > 7_S_14_6_8_22 > 8_R_13_7_9_23 > 9_R_10_8_11_24 > -1.56233 > 6.83409e-05 > 1 $$$$ ZINC04134449 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -2.1668 -1.0807 -0.5998 C 0 0 0 0 0 0 -3.3345 -0.2293 -0.3355 C 0 0 0 0 0 0 -4.2577 0.4375 -0.1266 N 0 0 0 0 0 0 -0.8579 -0.6379 0.0731 C 0 0 1 0 0 0 0.2946 -1.5645 -0.3855 C 0 0 1 0 0 0 1.6284 -1.0871 0.1896 C 0 0 2 0 0 0 1.8692 0.3595 -0.2544 C 0 0 1 0 0 0 0.6804 1.2454 0.2011 C 0 0 2 0 0 0 -0.5432 0.6811 -0.3257 O 0 0 0 0 0 0 0.7485 2.6941 -0.3102 C 0 0 0 0 0 0 -0.3446 3.4654 0.1809 O 0 0 0 0 0 0 3.1246 0.8016 0.2676 O 0 0 0 0 0 0 2.6933 -1.9168 -0.2702 O 0 0 0 0 0 0 0.0528 -2.9141 -0.0136 O 0 0 0 0 0 0 -0.9900 -0.6532 1.4838 O 0 0 0 0 0 0 -2.4172 -2.0923 -0.2798 H 0 0 0 0 0 0 -2.0270 -1.1096 -1.6797 H 0 0 0 0 0 0 0.3510 -1.5225 -1.4747 H 0 0 0 0 0 0 1.5983 -1.1333 1.2804 H 0 0 0 0 0 0 1.9255 0.3881 -1.3443 H 0 0 0 0 0 0 0.6355 1.2670 1.2915 H 0 0 0 0 0 0 1.6786 3.1649 0.0093 H 0 0 0 0 0 0 0.7363 2.7096 -1.4008 H 0 0 0 0 0 0 -0.3413 4.3367 -0.2394 H 0 0 0 0 0 0 3.3473 1.6598 -0.1187 H 0 0 0 0 0 0 3.5064 -1.4929 0.0525 H 0 0 0 0 0 0 0.9159 -3.3539 -0.0863 H 0 0 0 0 0 0 -1.7113 -0.0516 1.7207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 3 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 M END > ZINC04134449 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_9_15_5_1 > 5_R_14_4_6_18 > 6_S_13_5_7_19 > 7_R_12_6_8_20 > 8_R_9_7_10_21 > 22.8222 > 0.000152062 > 1 $$$$ ZINC04134456 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 2.9466 0.7051 -0.0886 C 0 0 0 0 0 0 1.4680 0.3135 0.0880 C 0 0 2 0 0 0 1.2954 -1.2191 0.2374 C 0 0 2 0 0 0 -0.1905 -1.5894 0.2249 C 0 0 1 0 0 0 -0.8192 -1.0574 -1.0666 C 0 0 2 0 0 0 -0.6418 0.4849 -1.1530 C 0 0 2 0 0 0 0.7739 0.7269 -1.1041 O 0 0 0 0 0 0 -1.3939 1.3331 -0.0913 C 0 0 0 0 0 0 -0.9647 2.4328 0.2549 O 0 0 0 0 0 0 -2.5353 0.8384 0.4086 N 0 0 0 0 0 0 -3.2772 1.5546 1.3473 N 0 0 0 0 0 0 -2.1610 -1.5252 -1.1787 O 0 0 0 0 0 0 -0.3278 -2.9964 0.2394 O 0 0 0 0 0 0 1.7903 -1.7222 1.4577 O 0 0 0 0 0 0 3.1225 2.0961 0.1081 O 0 0 0 0 0 0 3.5578 0.1857 0.6511 H 0 0 0 0 0 0 3.3127 0.4108 -1.0727 H 0 0 0 0 0 0 1.0707 0.8133 0.9730 H 0 0 0 0 0 0 1.8089 -1.7248 -0.5824 H 0 0 0 0 0 0 -0.6969 -1.1796 1.1011 H 0 0 0 0 0 0 -0.2788 -1.4911 -1.9107 H 0 0 0 0 0 0 -0.9910 0.8271 -2.1274 H 0 0 0 0 0 0 -2.8714 -0.0659 0.0892 H 0 0 0 0 0 0 -2.9840 1.2803 2.2833 H 0 0 0 0 0 0 -3.0335 2.5409 1.2416 H 0 0 0 0 0 0 -2.4093 -1.5007 -2.0947 H 0 0 0 0 0 0 -1.2246 -3.1624 -0.0294 H 0 0 0 0 0 0 1.3900 -2.5813 1.5443 H 0 0 0 0 0 0 4.0334 2.3130 -0.0134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 M END > ZINC04134456 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_18 > 3_R_14_4_2_19 > 4_S_13_5_3_20 > 5_R_12_6_4_21 > 6_S_7_8_5_22 > 44.9416 > 8.48441e-05 > 1 $$$$ ZINC03833811 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -1.8317 2.3574 0.4402 C 0 0 0 0 0 0 -1.2851 1.0486 -0.1551 C 0 0 2 0 0 0 -2.1409 -0.1805 0.2404 C 0 0 2 0 0 0 -1.4597 -1.4464 -0.2807 C 0 0 1 0 0 0 -0.0512 -1.5319 0.3111 C 0 0 2 0 0 0 0.7025 -0.2659 -0.1300 C 0 0 1 0 0 0 0.0337 0.8527 0.3739 O 0 0 0 0 0 0 2.0250 -0.3007 0.4497 N 0 0 0 0 0 0 3.0830 0.2399 -0.1568 C 0 0 0 0 0 0 3.1051 0.6377 -1.3092 O 0 0 0 0 0 0 4.1635 0.2754 0.5991 N 0 0 0 0 0 0 0.5662 -2.7019 -0.1850 O 0 0 0 0 0 0 -2.1871 -2.5865 0.1314 O 0 0 0 0 0 0 -3.4221 -0.1834 -0.3469 O 0 0 0 0 0 0 -1.2412 3.4733 -0.2020 O 0 0 0 0 0 0 -2.9101 2.4138 0.2835 H 0 0 0 0 0 0 -1.6592 2.3988 1.5161 H 0 0 0 0 0 0 -1.2417 1.1317 -1.2432 H 0 0 0 0 0 0 -2.2474 -0.2293 1.3256 H 0 0 0 0 0 0 -1.4064 -1.4327 -1.3720 H 0 0 0 0 0 0 -0.0851 -1.5643 1.4023 H 0 0 0 0 0 0 0.7785 -0.1914 -1.2204 H 0 0 0 0 0 0 2.0840 -0.6249 1.3989 H 0 0 0 0 0 0 4.1779 -0.0120 1.5601 H 0 0 0 0 0 0 4.9752 0.6845 0.1629 H 0 0 0 0 0 0 1.4943 -2.5184 -0.2502 H 0 0 0 0 0 0 -1.5791 -3.3099 0.0162 H 0 0 0 0 0 0 -3.6983 -1.0940 -0.3043 H 0 0 0 0 0 0 -1.5878 4.2653 0.1785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 M END > ZINC03833811 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_18 > 3_R_14_4_2_19 > 4_S_13_5_3_20 > 5_R_12_6_4_21 > 6_R_7_8_5_22 > -45.6569 > 0.00018026 > 1 $$$$ ZINC04134457 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -4.4172 -0.5112 0.0072 C 0 0 0 0 0 0 -3.1066 -0.0943 -0.3375 O 0 0 0 0 0 0 -2.0580 -0.7543 0.1846 C 0 0 0 0 0 0 -2.1438 -1.6852 0.9865 O 0 0 0 0 0 0 -0.7064 -0.2062 -0.3070 C 0 0 1 0 0 0 -0.4422 1.2415 0.1940 C 0 0 1 0 0 0 0.9847 1.6538 -0.1805 C 0 0 2 0 0 0 1.9931 0.6318 0.3400 C 0 0 1 0 0 0 1.6484 -0.7462 -0.2636 C 0 0 2 0 0 0 0.3292 -1.0686 0.1735 O 0 0 0 0 0 0 2.5772 -1.8659 0.2349 C 0 0 0 0 0 0 2.4424 -3.0114 -0.5887 O 0 0 0 0 0 0 3.2524 1.1225 -0.0617 O 0 0 0 0 0 0 1.2533 2.9244 0.3781 O 0 0 0 0 0 0 -1.2731 2.2263 -0.4124 O 0 0 0 0 0 0 -5.1531 0.1133 -0.4991 H 0 0 0 0 0 0 -4.5863 -1.5468 -0.2913 H 0 0 0 0 0 0 -4.5817 -0.4293 1.0825 H 0 0 0 0 0 0 -0.7000 -0.2343 -1.3974 H 0 0 0 0 0 0 -0.5721 1.2769 1.2780 H 0 0 0 0 0 0 1.0662 1.7272 -1.2679 H 0 0 0 0 0 0 1.9597 0.5855 1.4300 H 0 0 0 0 0 0 1.6853 -0.6960 -1.3539 H 0 0 0 0 0 0 3.6171 -1.5391 0.1871 H 0 0 0 0 0 0 2.3640 -2.1134 1.2756 H 0 0 0 0 0 0 2.9586 -3.7119 -0.2203 H 0 0 0 0 0 0 3.1915 2.0623 0.0825 H 0 0 0 0 0 0 0.4790 3.4381 0.1731 H 0 0 0 0 0 0 -2.1754 1.9404 -0.3457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 M END > ZINC04134457 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_10_3_6_19 > 6_R_15_5_7_20 > 7_S_14_6_8_21 > 8_R_13_7_9_22 > 9_R_10_8_11_23 > 35.2402 > 0.000120981 > 1 $$$$ ZINC03833808 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 2.0225 1.9470 0.4234 C 0 0 0 0 0 0 1.3710 0.5632 0.5744 C 0 0 2 0 0 0 1.9388 -0.4747 -0.4190 C 0 0 2 0 0 0 1.1772 -1.7894 -0.2533 C 0 0 1 0 0 0 -0.3197 -1.5675 -0.4850 C 0 0 2 0 0 0 -0.8173 -0.4479 0.4702 C 0 0 1 0 0 0 -0.0163 0.7236 0.2771 O 0 0 0 0 0 0 -2.2837 -0.0566 0.2244 C 0 0 0 0 0 0 -3.1110 -0.9023 -0.1240 O 0 0 0 0 0 0 -2.6019 1.2305 0.4125 N 0 0 0 0 0 0 -3.9089 1.6843 0.2340 N 0 0 0 0 0 0 -0.9327 -2.8278 -0.2513 O 0 0 0 0 0 0 1.6458 -2.7366 -1.1906 O 0 0 0 0 0 0 3.2894 -0.7936 -0.1742 O 0 0 0 0 0 0 1.6066 2.7896 1.4847 O 0 0 0 0 0 0 3.1087 1.8510 0.4666 H 0 0 0 0 0 0 1.7754 2.3951 -0.5397 H 0 0 0 0 0 0 1.4975 0.2084 1.5994 H 0 0 0 0 0 0 1.8400 -0.1090 -1.4427 H 0 0 0 0 0 0 1.3341 -2.1850 0.7533 H 0 0 0 0 0 0 -0.5038 -1.2693 -1.5194 H 0 0 0 0 0 0 -0.7291 -0.7708 1.5091 H 0 0 0 0 0 0 -1.8725 1.8807 0.6840 H 0 0 0 0 0 0 -4.0073 2.0576 -0.7083 H 0 0 0 0 0 0 -4.5310 0.8783 0.3065 H 0 0 0 0 0 0 -1.8756 -2.6927 -0.2960 H 0 0 0 0 0 0 0.9857 -3.4229 -1.1777 H 0 0 0 0 0 0 3.4118 -1.6354 -0.6037 H 0 0 0 0 0 0 2.0857 3.6031 1.4317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 M END > ZINC03833808 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_18 > 3_R_14_4_2_19 > 4_S_13_5_3_20 > 5_R_12_6_4_21 > 6_R_7_8_5_22 > 34.4656 > 0.000222988 > 1 $$$$ ZINC04134466 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -4.0106 -1.5901 0.1080 C 0 0 0 0 0 0 -2.6684 -1.0925 -0.1530 N 0 0 0 0 0 0 -2.3197 0.1981 -0.1345 C 0 0 0 0 0 0 -3.1175 1.1019 0.1153 O 0 0 0 0 0 0 -0.8489 0.5153 -0.4486 C 0 0 1 0 0 0 -0.2918 1.6957 0.3937 C 0 0 1 0 0 0 1.2044 1.8447 0.1091 C 0 0 2 0 0 0 1.9261 0.5240 0.3741 C 0 0 1 0 0 0 1.3023 -0.5769 -0.5126 C 0 0 2 0 0 0 -0.0821 -0.6640 -0.1748 O 0 0 0 0 0 0 1.9143 -1.9627 -0.2523 C 0 0 0 0 0 0 1.4604 -2.8821 -1.2312 O 0 0 0 0 0 0 3.2805 0.7751 0.0760 O 0 0 0 0 0 0 1.7269 2.8549 0.9470 O 0 0 0 0 0 0 -0.8708 2.9511 0.0655 O 0 0 0 0 0 0 -4.0348 -2.6769 0.0288 H 0 0 0 0 0 0 -4.3372 -1.3112 1.1110 H 0 0 0 0 0 0 -4.7212 -1.1776 -0.6098 H 0 0 0 0 0 0 -1.9208 -1.7482 -0.3464 H 0 0 0 0 0 0 -0.7779 0.7448 -1.5134 H 0 0 0 0 0 0 -0.4594 1.4936 1.4538 H 0 0 0 0 0 0 1.3477 2.1441 -0.9321 H 0 0 0 0 0 0 1.8388 0.2526 1.4277 H 0 0 0 0 0 0 1.4165 -0.3173 -1.5672 H 0 0 0 0 0 0 3.0021 -1.9039 -0.3168 H 0 0 0 0 0 0 1.6690 -2.3185 0.7490 H 0 0 0 0 0 0 1.9191 -3.7004 -1.1137 H 0 0 0 0 0 0 3.4367 1.6483 0.4245 H 0 0 0 0 0 0 1.0840 3.5554 0.8928 H 0 0 0 0 0 0 -1.8167 2.8430 0.1243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 M END > ZINC04134466 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_10_3_6_20 > 6_R_15_5_7_21 > 7_S_14_6_8_22 > 8_R_13_7_9_23 > 9_R_10_8_11_24 > 22.6725 > 0.000108083 > 1 $$$$ ZINC04134460 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -4.2275 -1.8129 0.0501 C 0 0 0 0 0 0 -3.9510 -0.5671 -0.6665 N 0 0 2 0 0 0 -2.5816 -0.3099 -0.7369 N 0 0 0 0 0 0 -2.0469 0.7789 -0.1678 C 0 0 0 0 0 0 -2.7142 1.5950 0.4729 O 0 0 0 0 0 0 -0.5335 0.9758 -0.3507 C 0 0 1 0 0 0 0.1470 1.6262 0.8850 C 0 0 1 0 0 0 1.6610 1.6559 0.6602 C 0 0 2 0 0 0 2.1787 0.2498 0.3593 C 0 0 1 0 0 0 1.4439 -0.3008 -0.8831 C 0 0 2 0 0 0 0.0483 -0.3124 -0.5827 O 0 0 0 0 0 0 1.8410 -1.7482 -1.2136 C 0 0 0 0 0 0 1.2898 -2.1220 -2.4649 O 0 0 0 0 0 0 3.5659 0.3984 0.1610 O 0 0 0 0 0 0 2.2828 2.1569 1.8254 O 0 0 0 0 0 0 -0.2336 2.9785 1.0975 O 0 0 0 0 0 0 -3.8507 -1.7567 1.0724 H 0 0 0 0 0 0 -3.7629 -2.6588 -0.4583 H 0 0 0 0 0 0 -5.3039 -1.9835 0.0889 H 0 0 0 0 0 0 -4.3940 0.2233 -0.1943 H 0 0 0 0 0 0 -1.9736 -0.9429 -1.2437 H 0 0 0 0 0 0 -0.3837 1.5973 -1.2354 H 0 0 0 0 0 0 -0.0932 1.0452 1.7781 H 0 0 0 0 0 0 1.8910 2.3229 -0.1743 H 0 0 0 0 0 0 2.0104 -0.4046 1.2166 H 0 0 0 0 0 0 1.6375 0.3390 -1.7467 H 0 0 0 0 0 0 2.9275 -1.8275 -1.2796 H 0 0 0 0 0 0 1.5136 -2.4343 -0.4316 H 0 0 0 0 0 0 1.6227 -2.9751 -2.7003 H 0 0 0 0 0 0 3.8311 1.0239 0.8294 H 0 0 0 0 0 0 1.7527 2.9106 2.0659 H 0 0 0 0 0 0 -1.1860 2.9967 1.1421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 M END > ZINC04134460 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_11_4_7_22 > 7_R_16_6_8_23 > 8_S_15_7_9_24 > 9_R_14_8_10_25 > 10_R_11_9_12_26 > 38.1518 > 9.41321e-05 > 1 $$$$ ZINC04134468 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -5.0568 0.4403 -0.1058 C 0 0 0 0 0 0 -3.7970 -0.0638 -0.5181 O 0 0 0 0 0 0 -2.7509 0.0726 0.2983 C 0 0 0 0 0 0 -2.7907 0.5768 1.4177 O 0 0 0 0 0 0 -1.6467 -0.4744 -0.3192 N 0 0 0 0 0 0 -0.3144 -0.3600 0.2141 C 0 0 1 0 0 0 0.5153 -1.5684 -0.2649 C 0 0 1 0 0 0 1.9446 -1.3685 0.2473 C 0 0 2 0 0 0 2.4972 -0.0491 -0.2907 C 0 0 1 0 0 0 1.5734 1.1007 0.1767 C 0 0 2 0 0 0 0.2526 0.8112 -0.2969 O 0 0 0 0 0 0 1.9860 2.4611 -0.4105 C 0 0 0 0 0 0 1.3417 3.5103 0.2894 O 0 0 0 0 0 0 3.8056 0.0399 0.2253 O 0 0 0 0 0 0 2.7401 -2.4426 -0.2136 O 0 0 0 0 0 0 0.0458 -2.7895 0.2767 O 0 0 0 0 0 0 -5.3890 -0.0478 0.8114 H 0 0 0 0 0 0 -5.0043 1.5151 0.0730 H 0 0 0 0 0 0 -5.8028 0.2588 -0.8792 H 0 0 0 0 0 0 -1.7757 -0.8117 -1.2591 H 0 0 0 0 0 0 -0.3708 -0.2993 1.3057 H 0 0 0 0 0 0 0.4917 -1.6072 -1.3562 H 0 0 0 0 0 0 1.9509 -1.3663 1.3401 H 0 0 0 0 0 0 2.5450 -0.0747 -1.3809 H 0 0 0 0 0 0 1.5761 1.1567 1.2674 H 0 0 0 0 0 0 1.7566 2.5127 -1.4754 H 0 0 0 0 0 0 3.0631 2.6003 -0.3048 H 0 0 0 0 0 0 1.5922 4.3357 -0.0957 H 0 0 0 0 0 0 4.1485 -0.8458 0.1517 H 0 0 0 0 0 0 2.2099 -3.2169 -0.0545 H 0 0 0 0 0 0 -0.9016 -2.7676 0.2729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 M END > ZINC04134468 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_11_5_7_21 > 7_R_16_6_8_22 > 8_S_15_7_9_23 > 9_R_14_8_10_24 > 10_R_11_9_12_25 > -6.39852 > 0.000174151 > 1 $$$$ ZINC04134469 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 5.2821 -0.0235 0.1330 C 0 0 0 0 0 0 4.0165 -0.2593 -0.7059 C 0 0 0 0 0 0 2.7416 -0.2423 0.1395 C 0 0 0 0 0 0 2.7361 -0.7459 1.2594 O 0 0 0 0 0 0 1.6738 0.3634 -0.3966 N 0 0 0 0 0 0 0.3515 0.2707 0.1733 C 0 0 1 0 0 0 -0.4423 1.5320 -0.2194 C 0 0 1 0 0 0 -1.8610 1.3636 0.3314 C 0 0 2 0 0 0 -2.4834 0.0972 -0.2562 C 0 0 1 0 0 0 -1.5913 -1.1125 0.1137 C 0 0 2 0 0 0 -0.2740 -0.8471 -0.3848 O 0 0 0 0 0 0 -2.0768 -2.4190 -0.5367 C 0 0 0 0 0 0 -1.4496 -3.5318 0.0749 O 0 0 0 0 0 0 -3.7763 0.0293 0.3003 O 0 0 0 0 0 0 -2.6247 2.4913 -0.0478 O 0 0 0 0 0 0 0.1020 2.7022 0.3606 O 0 0 0 0 0 0 5.4101 -0.8066 0.8820 H 0 0 0 0 0 0 6.1723 -0.0205 -0.4957 H 0 0 0 0 0 0 5.2385 0.9318 0.6569 H 0 0 0 0 0 0 4.0801 -1.2281 -1.2024 H 0 0 0 0 0 0 3.9558 0.4945 -1.4912 H 0 0 0 0 0 0 1.7457 0.7515 -1.3231 H 0 0 0 0 0 0 0.4247 0.1521 1.2595 H 0 0 0 0 0 0 -0.4523 1.6231 -1.3077 H 0 0 0 0 0 0 -1.8326 1.3042 1.4222 H 0 0 0 0 0 0 -2.5668 0.1851 -1.3409 H 0 0 0 0 0 0 -1.5632 -1.2323 1.1990 H 0 0 0 0 0 0 -3.1541 -2.5243 -0.3986 H 0 0 0 0 0 0 -1.8877 -2.4148 -1.6107 H 0 0 0 0 0 0 -1.7579 -4.3237 -0.3377 H 0 0 0 0 0 0 -4.0869 0.9297 0.2858 H 0 0 0 0 0 0 -2.0551 3.2341 0.1252 H 0 0 0 0 0 0 1.0396 2.5817 0.4290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 M END > ZINC04134469 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_11_5_7_23 > 7_R_16_6_8_24 > 8_S_15_7_9_25 > 9_R_14_8_10_26 > 10_R_11_9_12_27 > -0.163963 > 7.32078e-05 > 1 $$$$ ZINC04134451 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -1.1540 2.7934 0.2140 C 0 0 0 0 0 0 -1.1116 1.3277 -0.2515 C 0 0 2 0 0 0 -2.2203 0.4413 0.3717 C 0 0 2 0 0 0 -2.0034 -1.0154 -0.0472 C 0 0 1 0 0 0 -0.6083 -1.4592 0.3917 C 0 0 2 0 0 0 0.4700 -0.5265 -0.2208 C 0 0 1 0 0 0 0.1720 0.8054 0.1568 O 0 0 0 0 0 0 1.8779 -0.8886 0.2949 C 0 0 0 0 0 0 2.8869 -0.0198 -0.2742 N 0 0 0 0 0 0 4.1974 -0.3524 0.0319 N 0 0 0 0 0 0 4.7134 0.1568 1.2113 N 0 0 0 0 0 0 0.4636 -0.5877 -1.6331 O 0 0 0 0 0 0 -0.4021 -2.8202 0.0333 O 0 0 0 0 0 0 -3.0013 -1.8421 0.5495 O 0 0 0 0 0 0 -3.5384 0.8424 -0.0127 O 0 0 0 0 0 0 -0.1824 3.5858 -0.4645 O 0 0 0 0 0 0 -2.1393 3.2213 0.0278 H 0 0 0 0 0 0 -0.9761 2.8500 1.2887 H 0 0 0 0 0 0 -1.1898 1.3050 -1.3400 H 0 0 0 0 0 0 -2.1481 0.5093 1.4588 H 0 0 0 0 0 0 -2.0898 -1.0966 -1.1330 H 0 0 0 0 0 0 -0.5428 -1.3839 1.4784 H 0 0 0 0 0 0 1.8899 -0.8132 1.3827 H 0 0 0 0 0 0 2.0955 -1.9284 0.0448 H 0 0 0 0 0 0 4.7929 -0.0757 -0.7386 H 0 0 0 0 0 0 5.4603 -0.4318 1.5556 H 0 0 0 0 0 0 1.2561 -0.1057 -1.9127 H 0 0 0 0 0 0 -1.2497 -3.2575 0.2161 H 0 0 0 0 0 0 -3.8483 -1.4295 0.3107 H 0 0 0 0 0 0 -3.7219 1.7200 0.3495 H 0 0 0 0 0 0 -0.1224 4.4532 -0.0416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 12 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 M END > ZINC04134451 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_19 > 3_R_15_4_2_20 > 4_S_14_5_3_21 > 5_R_13_6_4_22 > 6_S_7_12_5_8 > 29.5901 > 7.43989e-05 > 1 $$$$ ZINC04642453 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -0.9013 -1.3167 -0.6989 C 0 0 0 0 0 0 0.4042 -0.5515 -0.4359 C 0 0 2 0 0 0 1.6621 -1.4355 -0.3301 C 0 0 2 0 0 0 2.8495 -0.5118 -0.0529 C 0 0 1 0 0 0 2.6192 0.2624 1.2545 C 0 0 2 0 0 0 1.2679 1.0093 1.1703 C 0 0 2 0 0 0 0.2622 0.1062 0.8248 O 0 0 0 0 0 0 1.3561 2.0811 0.2569 O 0 0 0 0 0 0 3.6794 1.1811 1.3924 O 0 0 0 0 0 0 4.0275 -1.2821 0.0817 O 0 0 0 0 0 0 1.9703 -2.0983 -1.5342 O 0 0 0 0 0 0 -1.9249 -0.4471 -1.1582 O 0 0 0 0 0 0 -2.4147 0.9127 -0.2718 P 0 0 0 0 0 0 -2.8510 0.4760 1.0674 O 0 0 0 0 0 0 -1.4136 1.9974 -0.4195 O 0 0 0 0 0 0 -3.7946 1.3840 -1.0800 O 0 0 0 0 0 0 -0.7420 -2.0662 -1.4740 H 0 0 0 0 0 0 -1.2315 -1.8451 0.1959 H 0 0 0 0 0 0 0.5415 0.1691 -1.2446 H 0 0 0 0 0 0 1.5501 -2.1709 0.4687 H 0 0 0 0 0 0 2.9806 0.1885 -0.8813 H 0 0 0 0 0 0 2.5900 -0.4173 2.1085 H 0 0 0 0 0 0 1.0034 1.4376 2.1399 H 0 0 0 0 0 0 0.4614 2.3718 0.0788 H 0 0 0 0 0 0 3.4107 1.9383 0.8816 H 0 0 0 0 0 0 4.6430 -0.7086 0.5269 H 0 0 0 0 0 0 2.8995 -2.2968 -1.4592 H 0 0 0 0 0 0 -4.4387 1.3728 -0.3934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 24 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 28 1 0 0 0 M END > ZINC04642453 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_19 > 3_R_11_4_2_20 > 4_S_10_5_3_21 > 5_R_9_6_4_22 > 6_S_7_8_5_23 > -62.6353 > 0.000108551 > 1 $$$$ ZINC03833815 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -3.1799 2.3267 0.8773 C 0 0 0 0 0 0 -2.7250 1.1233 0.0345 C 0 0 2 0 0 0 -3.6826 -0.0852 0.1675 C 0 0 2 0 0 0 -3.0908 -1.2667 -0.6004 C 0 0 1 0 0 0 -1.7050 -1.5933 -0.0369 C 0 0 2 0 0 0 -0.8420 -0.3248 -0.1887 C 0 0 1 0 0 0 -1.4425 0.7149 0.5262 O 0 0 0 0 0 0 0.4487 -0.5728 0.4027 N 0 0 0 0 0 0 1.5529 0.1044 0.0626 C 0 0 0 0 0 0 1.6221 0.8434 -0.9142 O 0 0 0 0 0 0 2.7792 -0.0877 0.9460 C 0 0 0 0 0 0 2.5997 -1.6071 2.2307 Br 0 0 0 0 0 0 -1.1909 -2.6799 -0.7837 O 0 0 0 0 0 0 -3.9185 -2.4019 -0.4419 O 0 0 0 0 0 0 -4.9467 0.1371 -0.4147 O 0 0 0 0 0 0 -2.4774 3.4925 0.4851 O 0 0 0 0 0 0 -4.2443 2.5082 0.7199 H 0 0 0 0 0 0 -3.0392 2.1341 1.9414 H 0 0 0 0 0 0 -2.6465 1.4189 -1.0140 H 0 0 0 0 0 0 -3.8154 -0.3461 1.2191 H 0 0 0 0 0 0 -3.0133 -1.0301 -1.6644 H 0 0 0 0 0 0 -1.7647 -1.8603 1.0206 H 0 0 0 0 0 0 -0.7135 -0.0348 -1.2367 H 0 0 0 0 0 0 0.4813 -1.1462 1.2333 H 0 0 0 0 0 0 3.6533 -0.2687 0.3203 H 0 0 0 0 0 0 2.9583 0.8248 1.5148 H 0 0 0 0 0 0 -0.2507 -2.6936 -0.6681 H 0 0 0 0 0 0 -3.3750 -3.1330 -0.7180 H 0 0 0 0 0 0 -5.2958 -0.7373 -0.5598 H 0 0 0 0 0 0 -2.7755 4.2204 1.0083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 M END > ZINC03833815 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_19 > 3_R_15_4_2_20 > 4_S_14_5_3_21 > 5_R_13_6_4_22 > 6_R_7_8_5_23 > -3.6433 > 0.000171659 > 1 $$$$ ZINC03833809 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -1.8260 -2.3574 -0.2556 C 0 0 0 0 0 0 -1.4183 -0.9590 0.2396 C 0 0 2 0 0 0 -2.3984 0.1539 -0.2266 C 0 0 2 0 0 0 -1.8249 1.5253 0.1654 C 0 0 1 0 0 0 -0.4271 1.6578 -0.4468 C 0 0 2 0 0 0 0.4260 0.5209 0.1369 C 0 0 1 0 0 0 -0.1230 -0.6805 -0.3080 O 0 0 0 0 0 0 1.7628 0.6264 -0.3874 N 0 0 0 0 0 0 2.7924 -0.0378 0.1467 C 0 0 0 0 0 0 2.7304 -0.6929 1.1860 O 0 0 0 0 0 0 4.1368 0.0199 -0.5654 C 0 0 0 0 0 0 0.0813 2.9294 -0.1210 O 0 0 0 0 0 0 -2.6362 2.5708 -0.3423 O 0 0 0 0 0 0 -3.6632 0.0293 0.3932 O 0 0 0 0 0 0 -1.0357 -3.3444 0.3838 O 0 0 0 0 0 0 5.0001 -1.0290 0.0066 N 0 3 0 0 0 0 -2.8714 -2.5469 -0.0063 H 0 0 0 0 0 0 -1.7323 -2.4372 -1.3392 H 0 0 0 0 0 0 -1.3637 -0.9656 1.3306 H 0 0 0 0 0 0 -2.5255 0.0920 -1.3093 H 0 0 0 0 0 0 -1.7685 1.6158 1.2529 H 0 0 0 0 0 0 -0.4736 1.5574 -1.5334 H 0 0 0 0 0 0 0.4707 0.5556 1.2305 H 0 0 0 0 0 0 1.8527 1.1855 -1.2231 H 0 0 0 0 0 0 4.0136 -0.1306 -1.6390 H 0 0 0 0 0 0 4.5840 1.0022 -0.4054 H 0 0 0 0 0 0 -0.6553 3.5218 -0.2417 H 0 0 0 0 0 0 -3.4093 2.6234 0.2041 H 0 0 0 0 0 0 -4.2926 0.5224 -0.1143 H 0 0 0 0 0 0 -1.4137 -4.1949 0.2132 H 0 0 0 0 0 0 4.6205 -1.9294 -0.2485 H 0 0 0 0 0 0 5.9650 -0.9375 -0.2676 H 0 0 0 0 0 0 4.8850 -0.9512 1.0112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 M CHG 1 16 1 M END > ZINC03833809 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_19 > 3_R_14_4_2_20 > 4_S_13_5_3_21 > 5_R_12_6_4_22 > 6_R_7_8_5_23 > -16.2976 > 8.69426e-05 > 1 $$$$ ZINC03833814 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -2.4540 2.2958 0.8689 C 0 0 0 0 0 0 -1.9822 1.0953 0.0313 C 0 0 2 0 0 0 -2.9052 -0.1362 0.1941 C 0 0 2 0 0 0 -2.2960 -1.3103 -0.5717 C 0 0 1 0 0 0 -0.8923 -1.5943 -0.0299 C 0 0 2 0 0 0 -0.0659 -0.3052 -0.2100 C 0 0 1 0 0 0 -0.6811 0.7261 0.5046 O 0 0 0 0 0 0 1.2410 -0.5122 0.3613 N 0 0 0 0 0 0 2.3237 0.1855 -0.0098 C 0 0 0 0 0 0 2.3513 0.9062 -1.0030 O 0 0 0 0 0 0 3.5767 0.0518 0.8551 C 0 0 0 0 0 0 3.5086 -1.3753 1.9347 Cl 0 0 0 0 0 0 -0.3629 -2.6746 -0.7752 O 0 0 0 0 0 0 -3.0905 -2.4650 -0.3862 O 0 0 0 0 0 0 -4.1847 0.0466 -0.3676 O 0 0 0 0 0 0 -1.7882 3.4746 0.4525 O 0 0 0 0 0 0 -3.5252 2.4484 0.7275 H 0 0 0 0 0 0 -2.2907 2.1187 1.9325 H 0 0 0 0 0 0 -1.9298 1.3812 -1.0215 H 0 0 0 0 0 0 -3.0126 -0.3889 1.2506 H 0 0 0 0 0 0 -2.2439 -1.0835 -1.6394 H 0 0 0 0 0 0 -0.9262 -1.8517 1.0310 H 0 0 0 0 0 0 0.0359 -0.0234 -1.2631 H 0 0 0 0 0 0 1.3043 -1.0719 1.1990 H 0 0 0 0 0 0 4.4575 -0.0424 0.2196 H 0 0 0 0 0 0 3.6953 0.9436 1.4704 H 0 0 0 0 0 0 0.5803 -2.6545 -0.6879 H 0 0 0 0 0 0 -2.5334 -3.1845 -0.6654 H 0 0 0 0 0 0 -4.5134 -0.8381 -0.4973 H 0 0 0 0 0 0 -2.0970 4.2009 0.9719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 M END > ZINC03833814 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_19 > 3_R_15_4_2_20 > 4_S_14_5_3_21 > 5_R_13_6_4_22 > 6_R_7_8_5_23 > 0.287122 > 0.000102201 > 1 $$$$ ZINC04134458 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -3.4812 1.0940 -0.8670 C 0 0 0 0 0 0 -4.4984 0.8695 0.2586 C 0 0 0 0 0 0 -4.2260 1.7837 1.3025 O 0 0 0 0 0 0 -2.1519 0.6815 -0.4392 N 0 0 0 0 0 0 -1.6722 -0.5650 -0.4872 C 0 0 0 0 0 0 -2.3141 -1.5087 -0.9514 O 0 0 0 0 0 0 -0.2623 -0.7843 0.0855 C 0 0 1 0 0 0 0.5535 -1.8395 -0.7114 C 0 0 1 0 0 0 1.9782 -1.8900 -0.1557 C 0 0 2 0 0 0 2.6059 -0.4973 -0.1876 C 0 0 1 0 0 0 1.7263 0.4679 0.6379 C 0 0 2 0 0 0 0.4264 0.4714 0.0464 O 0 0 0 0 0 0 2.2406 1.9161 0.5998 C 0 0 0 0 0 0 1.5478 2.6981 1.5573 O 0 0 0 0 0 0 3.9007 -0.6635 0.3440 O 0 0 0 0 0 0 2.7408 -2.7805 -0.9442 O 0 0 0 0 0 0 0.0473 -3.1618 -0.5885 O 0 0 0 0 0 0 -3.4576 2.1442 -1.1603 H 0 0 0 0 0 0 -3.7760 0.5308 -1.7546 H 0 0 0 0 0 0 -5.5105 1.0428 -0.1098 H 0 0 0 0 0 0 -4.4613 -0.1567 0.6286 H 0 0 0 0 0 0 -4.8028 1.6003 2.0292 H 0 0 0 0 0 0 -1.5596 1.3752 -0.0000 H 0 0 0 0 0 0 -0.3702 -1.0966 1.1258 H 0 0 0 0 0 0 0.5674 -1.5618 -1.7676 H 0 0 0 0 0 0 1.9543 -2.2634 0.8710 H 0 0 0 0 0 0 2.6873 -0.1443 -1.2172 H 0 0 0 0 0 0 1.6678 0.1264 1.6736 H 0 0 0 0 0 0 3.3034 1.9389 0.8462 H 0 0 0 0 0 0 2.1304 2.3450 -0.3968 H 0 0 0 0 0 0 1.9048 3.5733 1.5517 H 0 0 0 0 0 0 4.1994 -1.4887 -0.0274 H 0 0 0 0 0 0 2.1685 -3.5325 -1.0617 H 0 0 0 0 0 0 -0.8761 -3.1260 -0.8241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 M END > ZINC04134458 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_12_5_8_24 > 8_R_17_7_9_25 > 9_S_16_8_10_26 > 10_R_15_9_11_27 > 11_R_12_10_13_28 > 17.0971 > 0.000118383 > 1 $$$$ ZINC04134452 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -4.0886 0.9942 -1.0600 C 0 0 0 0 0 0 -3.5722 -0.2164 0.1859 S 0 0 0 0 0 0 -4.2114 -1.5005 -0.1237 O 0 0 0 0 0 0 -3.6727 0.3951 1.5176 O 0 0 0 0 0 0 -1.9453 -0.3455 -0.2245 O 0 0 0 0 0 0 -1.0973 0.5848 0.4242 C 0 0 0 0 0 0 0.3104 0.4667 -0.1674 C 0 0 1 0 0 0 1.2470 1.5921 0.3195 C 0 0 1 0 0 0 2.6543 1.3462 -0.2242 C 0 0 2 0 0 0 3.1489 -0.0358 0.2136 C 0 0 1 0 0 0 2.1341 -1.1041 -0.2676 C 0 0 2 0 0 0 0.8477 -0.7845 0.2635 O 0 0 0 0 0 0 2.4419 -2.5124 0.2608 C 0 0 0 0 0 0 1.5727 -3.4243 -0.3730 O 0 0 0 0 0 0 4.4356 -0.1921 -0.3660 O 0 0 0 0 0 0 3.5381 2.3285 0.2754 O 0 0 0 0 0 0 0.8667 2.8558 -0.1755 O 0 0 0 0 0 0 -3.8700 0.5858 -2.0430 H 0 0 0 0 0 0 -5.1581 1.1511 -0.9467 H 0 0 0 0 0 0 -3.5521 1.9244 -0.8968 H 0 0 0 0 0 0 -1.0804 0.3970 1.4986 H 0 0 0 0 0 0 -1.4836 1.5940 0.2785 H 0 0 0 0 0 0 0.2464 0.4826 -1.2573 H 0 0 0 0 0 0 1.2640 1.6228 1.4106 H 0 0 0 0 0 0 2.6477 1.4008 -1.3156 H 0 0 0 0 0 0 3.2356 -0.0767 1.3014 H 0 0 0 0 0 0 2.0944 -1.1143 -1.3592 H 0 0 0 0 0 0 3.4676 -2.8019 0.0313 H 0 0 0 0 0 0 2.3189 -2.5645 1.3437 H 0 0 0 0 0 0 0.6881 -3.1031 -0.2470 H 0 0 0 0 0 0 4.7823 -1.0412 -0.1323 H 0 0 0 0 0 0 4.4051 1.9937 0.0712 H 0 0 0 0 0 0 1.6435 3.3956 -0.0630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 22 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC04134452 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7_S_12_8_6_23 > 8_S_17_9_7_24 > 9_S_16_8_10_25 > 10_R_15_9_11_26 > 11_R_12_10_13_27 > -35.635 > 6.25813e-05 > 1 $$$$ ZINC04134467 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 6.2174 0.0013 0.4505 C 0 0 0 0 0 0 4.9164 0.0582 -0.3613 C 0 0 0 0 0 0 3.6650 0.1799 0.5279 C 0 0 0 0 0 0 2.3606 0.1829 -0.2747 C 0 0 0 0 0 0 2.3212 0.6854 -1.3947 O 0 0 0 0 0 0 1.3030 -0.4054 0.3003 N 0 0 0 0 0 0 -0.0374 -0.2920 -0.2216 C 0 0 1 0 0 0 -0.8379 -1.5380 0.2049 C 0 0 1 0 0 0 -2.2727 -1.3469 -0.2943 C 0 0 2 0 0 0 -2.8513 -0.0678 0.3104 C 0 0 1 0 0 0 -1.9527 1.1249 -0.0969 C 0 0 2 0 0 0 -0.6229 0.8384 0.3544 O 0 0 0 0 0 0 -2.3915 2.4419 0.5653 C 0 0 0 0 0 0 -1.7681 3.5414 -0.0737 O 0 0 0 0 0 0 -4.1624 0.0205 -0.1987 O 0 0 0 0 0 0 -3.0413 -2.4598 0.1172 O 0 0 0 0 0 0 -0.3355 -2.7194 -0.3899 O 0 0 0 0 0 0 6.3453 0.9001 1.0547 H 0 0 0 0 0 0 6.2315 -0.8593 1.1198 H 0 0 0 0 0 0 7.0822 -0.0783 -0.2090 H 0 0 0 0 0 0 4.8398 -0.8334 -0.9854 H 0 0 0 0 0 0 4.9612 0.9051 -1.0486 H 0 0 0 0 0 0 3.7079 1.1062 1.1019 H 0 0 0 0 0 0 3.6489 -0.6383 1.2484 H 0 0 0 0 0 0 1.4019 -0.7922 1.2250 H 0 0 0 0 0 0 -0.0017 -0.1784 -1.3102 H 0 0 0 0 0 0 -0.8096 -1.6251 1.2933 H 0 0 0 0 0 0 -2.2833 -1.2918 -1.3856 H 0 0 0 0 0 0 -2.8965 -0.1504 1.3978 H 0 0 0 0 0 0 -1.9622 1.2403 -1.1829 H 0 0 0 0 0 0 -3.4711 2.5654 0.4663 H 0 0 0 0 0 0 -2.1632 2.4383 1.6316 H 0 0 0 0 0 0 -2.0469 4.3400 0.3470 H 0 0 0 0 0 0 -4.4877 -0.8743 -0.1691 H 0 0 0 0 0 0 -2.4914 -3.2130 -0.0737 H 0 0 0 0 0 0 0.6015 -2.6172 -0.4896 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 3 23 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 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 36 1 0 0 0 M END > ZINC04134467 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_12_6_8_26 > 8_R_17_7_9_27 > 9_S_16_8_10_28 > 10_R_15_9_11_29 > 11_R_12_10_13_30 > 4.80367 > 8.17299e-05 > 1 $$$$ ZINC04134454 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 4.0239 0.9722 1.1052 C 0 0 0 0 0 0 3.6102 -0.1023 -0.2959 S 0 0 0 0 0 0 4.2932 -1.3873 -0.1090 O 0 0 0 0 0 0 3.7347 0.6633 -1.5433 O 0 0 0 0 0 0 1.9794 -0.3431 0.0189 O 0 0 0 0 0 0 1.1377 0.6738 -0.4943 C 0 0 0 0 0 0 -0.2527 0.4989 0.1064 C 0 0 1 0 0 0 -1.2315 1.5786 -0.4270 C 0 0 1 0 0 0 -2.6434 1.3195 0.0983 C 0 0 2 0 0 0 -3.0786 -0.0913 -0.3089 C 0 0 1 0 0 0 -2.0610 -1.1214 0.2447 C 0 0 2 0 0 0 -0.7485 -0.7753 -0.2490 O 0 0 0 0 0 0 -2.3269 -2.5683 -0.2036 C 0 0 0 0 0 0 -1.4150 -3.4767 0.4092 O 0 0 0 0 0 0 -4.4112 -0.3177 0.1582 O 0 0 0 0 0 0 -3.5569 2.2783 -0.4314 O 0 0 0 0 0 0 -0.8154 2.8910 -0.0673 O 0 0 0 0 0 0 -0.1379 0.5564 1.5114 O 0 0 0 0 0 0 3.7935 0.4411 2.0248 H 0 0 0 0 0 0 5.0877 1.1887 1.0540 H 0 0 0 0 0 0 3.4510 1.8927 1.0360 H 0 0 0 0 0 0 1.0833 0.5924 -1.5806 H 0 0 0 0 0 0 1.5237 1.6659 -0.2576 H 0 0 0 0 0 0 -1.2460 1.5153 -1.5166 H 0 0 0 0 0 0 -2.6494 1.3995 1.1876 H 0 0 0 0 0 0 -3.0841 -0.1585 -1.3986 H 0 0 0 0 0 0 -2.0635 -1.0901 1.3358 H 0 0 0 0 0 0 -3.3421 -2.8662 0.0597 H 0 0 0 0 0 0 -2.2383 -2.6473 -1.2880 H 0 0 0 0 0 0 -1.5019 -4.3472 -0.0034 H 0 0 0 0 0 0 -4.7401 -1.1497 -0.2092 H 0 0 0 0 0 0 -4.4357 1.9793 -0.1431 H 0 0 0 0 0 0 -1.5971 3.4489 -0.2117 H 0 0 0 0 0 0 0.5075 -0.1265 1.7429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC04134454 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7_S_12_18_8_6 > 8_R_17_7_9_24 > 9_S_16_8_10_25 > 10_R_15_9_11_26 > 11_R_12_10_13_27 > -54.5085 > 0.000111601 > 1 $$$$ ZINC04134471 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -4.8864 -0.0885 0.9289 C 0 0 0 0 0 0 -3.6056 0.5162 0.9947 O 0 0 0 0 0 0 -2.6229 0.0396 0.2306 C 0 0 0 0 0 0 -2.7326 -0.9103 -0.5470 O 0 0 0 0 0 0 -1.4872 0.7868 0.4691 N 0 0 0 0 0 0 -0.1754 0.5563 -0.0923 C 0 0 1 0 0 0 0.7847 1.4381 0.7728 C 0 0 1 0 0 0 2.2527 1.1638 0.4201 C 0 0 2 0 0 0 2.5409 -0.3233 0.6563 C 0 0 1 0 0 0 1.5266 -1.1928 -0.1303 C 0 0 2 0 0 0 0.1878 -0.7773 0.1914 O 0 0 0 0 0 0 1.5851 -2.6731 0.2687 C 0 0 0 0 0 0 0.7254 -3.3919 -0.5913 O 0 0 0 0 0 0 3.8778 -0.5514 0.2461 O 0 0 0 0 0 0 3.0755 1.9091 1.2976 O 0 0 0 0 0 0 0.5293 2.8266 0.7348 O 0 0 0 0 0 0 -0.0884 0.7813 -1.6530 C 0 0 0 0 0 0 0.7085 1.5457 -2.1837 O 0 0 0 0 0 0 -0.8946 0.0203 -2.3823 N 0 0 0 0 0 0 -5.2963 -0.0203 -0.0796 H 0 0 0 0 0 0 -4.8339 -1.1406 1.2122 H 0 0 0 0 0 0 -5.5715 0.4149 1.6106 H 0 0 0 0 0 0 -1.5450 1.4932 1.1862 H 0 0 0 0 0 0 0.6384 1.1391 1.8132 H 0 0 0 0 0 0 2.5040 1.4563 -0.5983 H 0 0 0 0 0 0 2.4554 -0.5521 1.7208 H 0 0 0 0 0 0 1.7224 -1.1091 -1.2007 H 0 0 0 0 0 0 2.5986 -3.0631 0.1633 H 0 0 0 0 0 0 1.2852 -2.8163 1.3077 H 0 0 0 0 0 0 -0.1335 -2.9925 -0.5294 H 0 0 0 0 0 0 3.9374 -0.4254 -0.6917 H 0 0 0 0 0 0 3.9260 1.4836 1.2769 H 0 0 0 0 0 0 1.3522 3.2255 1.0001 H 0 0 0 0 0 0 -1.5726 -0.5570 -1.8813 H 0 0 0 0 0 0 -0.8935 0.0983 -3.3841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC04134471 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_11_5_17_7 > 7_R_16_6_8_24 > 8_S_15_7_9_25 > 9_R_14_8_10_26 > 10_R_11_9_12_27 > -37.4956 > 0.000103415 > 1 $$$$ ZINC03833799 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 3.0688 -1.8974 -0.5446 C 0 0 0 0 0 0 2.4918 -0.4742 -0.6060 C 0 0 2 0 0 0 3.3171 0.5384 0.2191 C 0 0 2 0 0 0 2.6263 1.9010 0.1709 C 0 0 1 0 0 0 1.1974 1.7895 0.7086 C 0 0 2 0 0 0 0.4438 0.6919 -0.0920 C 0 0 1 0 0 0 1.1867 -0.5310 -0.0303 O 0 0 0 0 0 0 -0.9624 0.4030 0.4557 C 0 0 0 0 0 0 -1.6506 1.3055 0.9309 O 0 0 0 0 0 0 -1.3784 -0.8636 0.3792 N 0 0 0 0 0 0 -2.7162 -1.3277 0.7276 C 0 0 0 0 0 0 -3.6319 -1.3724 -0.5049 C 0 0 0 0 0 0 -3.1041 -2.1810 -1.4241 F 0 0 0 0 0 0 -4.8246 -1.8468 -0.1500 F 0 0 0 0 0 0 -3.7881 -0.1575 -1.0292 F 0 0 0 0 0 0 0.6329 3.0855 0.5663 O 0 0 0 0 0 0 3.3381 2.8282 0.9639 O 0 0 0 0 0 0 4.6076 0.7565 -0.3034 O 0 0 0 0 0 0 2.3856 -2.7320 -1.4645 O 0 0 0 0 0 0 4.1255 -1.8790 -0.8167 H 0 0 0 0 0 0 3.0018 -2.3060 0.4643 H 0 0 0 0 0 0 2.4299 -0.1479 -1.6463 H 0 0 0 0 0 0 3.4054 0.1982 1.2524 H 0 0 0 0 0 0 2.5993 2.2675 -0.8582 H 0 0 0 0 0 0 1.2091 1.5214 1.7673 H 0 0 0 0 0 0 0.3390 0.9915 -1.1364 H 0 0 0 0 0 0 -0.7323 -1.5190 -0.0420 H 0 0 0 0 0 0 -2.6322 -2.3262 1.1561 H 0 0 0 0 0 0 -3.1609 -0.6973 1.4997 H 0 0 0 0 0 0 -0.2909 3.0143 0.7914 H 0 0 0 0 0 0 2.7354 3.5587 1.0642 H 0 0 0 0 0 0 4.8691 1.5959 0.0645 H 0 0 0 0 0 0 2.8276 -3.5670 -1.5025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03833799 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_22 > 3_R_18_4_2_23 > 4_S_17_5_3_24 > 5_R_16_6_4_25 > 6_R_7_8_5_26 > 10.0227 > 6.38327e-05 > 1 $$$$ ZINC04134463 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 6.1045 0.5320 1.0135 C 0 0 0 0 0 0 5.0028 0.5068 -0.0351 C 0 0 0 0 0 0 4.9260 1.3982 -0.8758 O 0 0 0 0 0 0 4.1398 -0.5101 0.0210 N 0 0 0 0 0 0 2.9919 -0.6771 -0.8588 C 0 0 0 0 0 0 1.7253 -0.6788 -0.0092 C 0 0 0 0 0 0 1.6952 -1.3346 1.0311 O 0 0 0 0 0 0 0.7076 0.0772 -0.4398 N 0 0 0 0 0 0 -0.6014 0.0474 0.1632 C 0 0 1 0 0 0 -1.2879 1.4076 -0.0746 C 0 0 1 0 0 0 -2.7045 1.3054 0.4988 C 0 0 2 0 0 0 -3.4500 0.1638 -0.1920 C 0 0 1 0 0 0 -2.6608 -1.1490 0.0282 C 0 0 2 0 0 0 -1.3376 -0.9482 -0.4836 O 0 0 0 0 0 0 -3.2745 -2.3365 -0.7325 C 0 0 0 0 0 0 -2.7246 -3.5542 -0.2624 O 0 0 0 0 0 0 -4.7307 0.1499 0.3956 O 0 0 0 0 0 0 -3.3750 2.5266 0.2585 O 0 0 0 0 0 0 -0.6350 2.4613 0.6084 O 0 0 0 0 0 0 5.6786 0.5831 2.0154 H 0 0 0 0 0 0 6.7244 -0.3614 0.9388 H 0 0 0 0 0 0 6.7446 1.4031 0.8705 H 0 0 0 0 0 0 4.1936 -1.1621 0.7907 H 0 0 0 0 0 0 3.0734 -1.6379 -1.3674 H 0 0 0 0 0 0 2.9431 0.0904 -1.6334 H 0 0 0 0 0 0 0.8069 0.5840 -1.3051 H 0 0 0 0 0 0 -0.5113 -0.1867 1.2292 H 0 0 0 0 0 0 -1.3134 1.6134 -1.1469 H 0 0 0 0 0 0 -2.6578 1.1327 1.5768 H 0 0 0 0 0 0 -3.5499 0.3686 -1.2595 H 0 0 0 0 0 0 -2.6182 -1.3803 1.0947 H 0 0 0 0 0 0 -4.3521 -2.3678 -0.5635 H 0 0 0 0 0 0 -3.1190 -2.2353 -1.8072 H 0 0 0 0 0 0 -3.1251 -4.2717 -0.7287 H 0 0 0 0 0 0 -4.9617 1.0704 0.4792 H 0 0 0 0 0 0 -2.7421 3.1971 0.4952 H 0 0 0 0 0 0 0.3002 2.3414 0.5147 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 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC04134463 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_14_8_10_27 > 10_R_19_9_11_28 > 11_S_18_10_12_29 > 12_R_17_11_13_30 > 13_R_14_12_15_31 > -34.7499 > 8.48241e-05 > 1 $$$$ ZINC04134450 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -3.3588 0.4059 0.6087 C 0 0 0 0 0 0 -2.3355 0.8163 -0.4672 C 0 0 0 0 0 0 -0.9645 0.4830 -0.0874 N 0 0 0 0 0 0 -0.4227 -0.7400 -0.1228 C 0 0 0 0 0 0 -1.0544 -1.7399 -0.4631 O 0 0 0 0 0 0 1.0521 -0.8462 0.2952 C 0 0 1 0 0 0 1.8499 -1.8773 -0.5494 C 0 0 1 0 0 0 3.3262 -1.8074 -0.1509 C 0 0 2 0 0 0 3.8462 -0.3774 -0.2959 C 0 0 1 0 0 0 2.9900 0.5614 0.5830 C 0 0 2 0 0 0 1.6389 0.4509 0.1357 O 0 0 0 0 0 0 3.3891 2.0383 0.4355 C 0 0 0 0 0 0 2.7069 2.8190 1.4024 O 0 0 0 0 0 0 5.1964 -0.4302 0.1041 O 0 0 0 0 0 0 4.0637 -2.6734 -0.9885 O 0 0 0 0 0 0 1.4555 -3.2232 -0.3224 O 0 0 0 0 0 0 -4.7989 0.8025 0.2524 C 0 0 0 0 0 0 -5.1732 0.2198 -0.8858 F 0 0 0 0 0 0 -5.6189 0.4126 1.2269 F 0 0 0 0 0 0 -4.8893 2.1255 0.1192 F 0 0 0 0 0 0 -3.3208 -0.6733 0.7609 H 0 0 0 0 0 0 -3.0920 0.8619 1.5623 H 0 0 0 0 0 0 -2.3913 1.8913 -0.6407 H 0 0 0 0 0 0 -2.5795 0.3371 -1.4173 H 0 0 0 0 0 0 -0.3291 1.2276 0.1769 H 0 0 0 0 0 0 1.0801 -1.1208 1.3512 H 0 0 0 0 0 0 1.7307 -1.6459 -1.6101 H 0 0 0 0 0 0 3.4390 -2.1403 0.8838 H 0 0 0 0 0 0 3.7971 -0.0636 -1.3402 H 0 0 0 0 0 0 3.0645 0.2642 1.6312 H 0 0 0 0 0 0 4.4622 2.1487 0.6000 H 0 0 0 0 0 0 3.1770 2.4044 -0.5698 H 0 0 0 0 0 0 3.0451 3.7016 1.3717 H 0 0 0 0 0 0 5.5189 -1.2448 -0.2710 H 0 0 0 0 0 0 3.5433 -3.4705 -1.0150 H 0 0 0 0 0 0 0.5132 -3.2655 -0.4618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 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 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 M END > ZINC04134450 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_11_4_7_26 > 7_R_16_6_8_27 > 8_S_15_7_9_28 > 9_R_14_8_10_29 > 10_R_11_9_12_30 > 22.9205 > 9.96348e-05 > 1 $$$$ ZINC03833817 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.3873 -2.0034 0.6468 C 0 0 0 0 0 0 1.5339 -0.8733 0.0447 C 0 0 2 0 0 0 2.1348 0.5307 0.3255 C 0 0 2 0 0 0 1.1526 1.6407 -0.0758 C 0 0 1 0 0 0 -0.1790 1.4068 0.6400 C 0 0 2 0 0 0 -0.7381 0.0039 0.2958 C 0 0 2 0 0 0 0.2422 -0.9745 0.6673 O 0 0 0 0 0 0 -1.2083 -0.2310 -1.1488 C 0 0 0 0 0 0 -0.5357 -0.0638 -2.1666 O 0 0 0 0 0 0 -2.4566 -0.6729 -1.1000 N 0 0 0 0 0 0 -2.9345 -0.6982 0.1412 C 0 0 0 0 0 0 -4.0657 -1.0402 0.4644 O 0 0 0 0 0 0 -1.9904 -0.2580 0.9734 N 0 0 0 0 0 0 -1.0404 2.4826 0.3338 O 0 0 0 0 0 0 1.6917 2.8809 0.3392 O 0 0 0 0 0 0 3.3209 0.7599 -0.4156 O 0 0 0 0 0 0 2.0409 -3.2344 0.0405 O 0 0 0 0 0 0 3.4467 -1.8229 0.4576 H 0 0 0 0 0 0 2.2578 -2.0576 1.7286 H 0 0 0 0 0 0 1.4649 -1.0281 -1.0320 H 0 0 0 0 0 0 2.3641 0.6118 1.3901 H 0 0 0 0 0 0 1.0183 1.6672 -1.1582 H 0 0 0 0 0 0 -0.0046 1.4464 1.7167 H 0 0 0 0 0 0 -2.9939 -0.9298 -1.9087 H 0 0 0 0 0 0 -2.1338 -0.1240 1.9591 H 0 0 0 0 0 0 -0.4805 3.2523 0.3608 H 0 0 0 0 0 0 2.6217 2.8324 0.1441 H 0 0 0 0 0 0 3.1460 0.5768 -1.3298 H 0 0 0 0 0 0 2.4902 -3.9361 0.4874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 23 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03833817 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_20 > 3_R_16_4_2_21 > 4_S_15_5_3_22 > 5_R_14_6_4_23 > 6_S_7_13_8_5 > 2.74375 > 0.000110406 > 1 $$$$ ZINC03833818 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.5427 -2.0736 -0.5778 C 0 0 0 0 0 0 -1.6888 -0.9175 -0.0278 C 0 0 2 0 0 0 -2.3849 0.4600 -0.1980 C 0 0 2 0 0 0 -1.4238 1.6083 0.1414 C 0 0 1 0 0 0 -0.1605 1.4663 -0.7103 C 0 0 2 0 0 0 0.4990 0.0854 -0.4788 C 0 0 2 0 0 0 -0.4657 -0.9312 -0.7829 O 0 0 0 0 0 0 1.1272 -0.1570 0.9044 C 0 0 0 0 0 0 0.5522 -0.0433 1.9912 O 0 0 0 0 0 0 2.3977 -0.5026 0.7016 N 0 0 0 0 0 0 2.7495 -0.4526 -0.5885 C 0 0 0 0 0 0 3.8695 -0.6682 -1.0459 O 0 0 0 0 0 0 1.6840 -0.0800 -1.2988 N 0 0 0 0 0 0 3.2955 -0.7989 1.7278 N 0 0 0 0 0 0 0.6806 2.5677 -0.4417 O 0 0 0 0 0 0 -2.0616 2.8301 -0.1757 O 0 0 0 0 0 0 -3.4992 0.6037 0.6657 O 0 0 0 0 0 0 -2.0712 -3.3013 -0.0557 O 0 0 0 0 0 0 -3.5837 -1.9569 -0.2724 H 0 0 0 0 0 0 -2.5263 -2.0878 -1.6685 H 0 0 0 0 0 0 -1.4992 -1.0992 1.0302 H 0 0 0 0 0 0 -2.7252 0.5602 -1.2309 H 0 0 0 0 0 0 -1.1841 1.6106 1.2057 H 0 0 0 0 0 0 -0.4423 1.5368 -1.7624 H 0 0 0 0 0 0 1.7105 0.0976 -2.2873 H 0 0 0 0 0 0 4.2400 -0.6615 1.3702 H 0 0 0 0 0 0 3.1306 -0.1550 2.4990 H 0 0 0 0 0 0 0.0894 3.3123 -0.3878 H 0 0 0 0 0 0 -2.9635 2.7281 0.1101 H 0 0 0 0 0 0 -3.2241 0.3990 1.5502 H 0 0 0 0 0 0 -2.5305 -4.0132 -0.4756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 24 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03833818 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_21 > 3_R_17_4_2_22 > 4_S_16_5_3_23 > 5_R_15_6_4_24 > 6_S_7_13_8_5 > 33.4296 > 6.58039e-05 > 1 $$$$ ZINC03833816 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.5427 -2.0853 -0.6005 C 0 0 0 0 0 0 -1.6968 -0.9343 -0.0283 C 0 0 2 0 0 0 -2.4004 0.4421 -0.1801 C 0 0 2 0 0 0 -1.4452 1.5937 0.1667 C 0 0 1 0 0 0 -0.1817 1.4622 -0.6865 C 0 0 2 0 0 0 0.4884 0.0871 -0.4578 C 0 0 2 0 0 0 -0.4690 -0.9319 -0.7769 O 0 0 0 0 0 0 1.0993 -0.1546 0.9385 C 0 0 0 0 0 0 0.5128 -0.0849 2.0226 O 0 0 0 0 0 0 2.3682 -0.4562 0.6958 N 0 0 0 0 0 0 2.7563 -0.4146 -0.5732 C 0 0 0 0 0 0 3.8904 -0.6292 -0.9944 O 0 0 0 0 0 0 1.6840 -0.0637 -1.2867 N 0 0 0 0 0 0 3.3049 -0.7372 1.7192 O 0 0 0 0 0 0 0.6565 2.5654 -0.4192 O 0 0 0 0 0 0 -2.0879 2.8140 -0.1455 O 0 0 0 0 0 0 -3.5118 0.5693 0.6895 O 0 0 0 0 0 0 -2.0530 -3.3205 -0.1136 O 0 0 0 0 0 0 -3.5821 -1.9868 -0.2830 H 0 0 0 0 0 0 -2.5359 -2.0724 -1.6912 H 0 0 0 0 0 0 -1.5131 -1.1331 1.0275 H 0 0 0 0 0 0 -2.7457 0.5514 -1.2104 H 0 0 0 0 0 0 -1.2055 1.5924 1.2311 H 0 0 0 0 0 0 -0.4654 1.5330 -1.7382 H 0 0 0 0 0 0 1.7045 0.1134 -2.2756 H 0 0 0 0 0 0 4.0987 -0.8776 1.2183 H 0 0 0 0 0 0 0.0631 3.3075 -0.3526 H 0 0 0 0 0 0 -2.9869 2.7122 0.1489 H 0 0 0 0 0 0 -3.2299 0.3655 1.5723 H 0 0 0 0 0 0 -2.5314 -4.0262 -0.5226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 24 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03833816 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_21 > 3_R_17_4_2_22 > 4_S_16_5_3_23 > 5_R_15_6_4_24 > 6_S_7_13_8_5 > 54.9522 > 0.000129603 > 1 $$$$ ZINC03833806 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.9874 -0.4305 -1.9203 C 0 0 0 0 0 0 -3.7950 0.0321 -1.0963 C 0 0 0 0 0 0 -3.6834 1.2143 -0.7831 O 0 0 0 0 0 0 -2.9049 -0.9044 -0.7470 N 0 0 0 0 0 0 -1.7952 -0.5835 0.0639 N 0 0 0 0 0 0 -0.6361 -0.1461 -0.4217 C 0 0 0 0 0 0 -0.3364 0.0203 -1.6080 O 0 0 0 0 0 0 0.3029 0.0278 0.7855 C 0 0 2 0 0 0 0.9492 1.4202 0.9796 C 0 0 1 0 0 0 1.9418 1.7109 -0.1477 C 0 0 2 0 0 0 3.0052 0.6028 -0.1693 C 0 0 1 0 0 0 2.3501 -0.8009 -0.2783 C 0 0 2 0 0 0 1.3525 -0.9495 0.7465 O 0 0 0 0 0 0 3.3633 -1.9364 -0.0522 C 0 0 0 0 0 0 2.8235 -3.1559 -0.5275 O 0 0 0 0 0 0 3.8501 0.8801 -1.2728 O 0 0 0 0 0 0 2.5910 2.9409 0.1096 O 0 0 0 0 0 0 0.0284 2.4850 1.0516 O 0 0 0 0 0 0 -0.6316 -0.2841 1.8538 N 0 0 0 0 0 0 -1.8175 -0.6882 1.3952 C 0 0 0 0 0 0 -2.7516 -1.0917 2.0840 O 0 0 0 0 0 0 -5.5713 -1.1662 -1.3675 H 0 0 0 0 0 0 -5.6365 0.4142 -2.1528 H 0 0 0 0 0 0 -4.6553 -0.8733 -2.8591 H 0 0 0 0 0 0 -2.9599 -1.8895 -0.9441 H 0 0 0 0 0 0 1.4920 1.4150 1.9264 H 0 0 0 0 0 0 1.4332 1.7819 -1.1106 H 0 0 0 0 0 0 3.5974 0.6468 0.7472 H 0 0 0 0 0 0 1.9171 -0.9213 -1.2710 H 0 0 0 0 0 0 4.2842 -1.7384 -0.6030 H 0 0 0 0 0 0 3.6298 -2.0192 1.0024 H 0 0 0 0 0 0 3.4194 -3.8589 -0.3156 H 0 0 0 0 0 0 3.3542 0.7546 -2.0717 H 0 0 0 0 0 0 3.3879 2.9241 -0.4095 H 0 0 0 0 0 0 0.5468 3.2688 0.9009 H 0 0 0 0 0 0 -0.4143 -0.1955 2.8309 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 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 M END > ZINC03833806 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_13_19_6_9 > 9_R_18_8_10_26 > 10_S_17_9_11_27 > 11_R_16_10_12_28 > 12_R_13_11_14_29 > -5.83352 > 4.76277e-05 > 1 $$$$ ZINC04134462 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 4.1024 1.9237 0.4346 C 0 0 0 0 0 0 4.4955 1.2985 -0.8759 C 0 0 0 0 0 0 3.7589 0.4753 0.1593 C 0 0 0 0 0 0 2.3939 0.1530 -0.0968 N 0 0 0 0 0 0 1.7710 -0.9762 0.2614 C 0 0 0 0 0 0 2.3222 -1.8912 0.8750 O 0 0 0 0 0 0 0.2923 -1.0879 -0.1410 C 0 0 1 0 0 0 -0.5750 -1.8050 0.9298 C 0 0 1 0 0 0 -2.0430 -1.7441 0.5006 C 0 0 2 0 0 0 -2.4633 -0.2949 0.2578 C 0 0 1 0 0 0 -1.5452 0.3210 -0.8214 C 0 0 2 0 0 0 -0.2046 0.2416 -0.3376 O 0 0 0 0 0 0 -1.8407 1.8084 -1.0717 C 0 0 0 0 0 0 -1.1088 2.2602 -2.1986 O 0 0 0 0 0 0 -3.8144 -0.3607 -0.1371 O 0 0 0 0 0 0 -2.8379 -2.3099 1.5220 O 0 0 0 0 0 0 -0.2752 -3.1866 1.0712 O 0 0 0 0 0 0 3.2957 2.6545 0.4212 H 0 0 0 0 0 0 4.8949 2.1220 1.1540 H 0 0 0 0 0 0 5.5502 1.0790 -1.0315 H 0 0 0 0 0 0 3.9515 1.6106 -1.7657 H 0 0 0 0 0 0 4.3523 -0.2684 0.6913 H 0 0 0 0 0 0 1.8107 0.8297 -0.5734 H 0 0 0 0 0 0 0.2451 -1.6277 -1.0885 H 0 0 0 0 0 0 -0.4397 -1.3115 1.8947 H 0 0 0 0 0 0 -2.1785 -2.3282 -0.4130 H 0 0 0 0 0 0 -2.3913 0.2777 1.1843 H 0 0 0 0 0 0 -1.6410 -0.2349 -1.7565 H 0 0 0 0 0 0 -2.9041 1.9442 -1.2760 H 0 0 0 0 0 0 -1.6007 2.4099 -0.1942 H 0 0 0 0 0 0 -1.3786 3.1437 -2.4003 H 0 0 0 0 0 0 -4.1907 -1.0266 0.4316 H 0 0 0 0 0 0 -2.3710 -3.1031 1.7667 H 0 0 0 0 0 0 0.6631 -3.2528 1.2294 H 0 0 0 0 0 0 1 3 1 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 M END > ZINC04134462 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_12_5_8_24 > 8_R_17_7_9_25 > 9_S_16_8_10_26 > 10_R_15_9_11_27 > 11_R_12_10_13_28 > 37.4066 > 0.000133037 > 1 $$$$ ZINC03833813 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.8731 -1.2500 -0.8406 C 0 0 0 0 0 0 -2.8550 -0.7108 0.6003 C 0 0 0 0 0 0 -3.7661 -0.9875 1.3725 O 0 0 0 0 0 0 -1.8658 0.1152 0.9566 N 0 0 0 0 0 0 -0.6767 0.3183 0.1579 C 0 0 1 0 0 0 -0.0234 1.6434 0.6678 C 0 0 1 0 0 0 1.3852 1.8251 0.0885 C 0 0 2 0 0 0 2.2356 0.6042 0.4576 C 0 0 1 0 0 0 1.5421 -0.6973 -0.0201 C 0 0 2 0 0 0 0.2004 -0.7302 0.4985 O 0 0 0 0 0 0 2.2360 -1.9605 0.5182 C 0 0 0 0 0 0 1.8194 -3.0883 -0.2296 O 0 0 0 0 0 0 3.5003 0.7927 -0.1542 O 0 0 0 0 0 0 1.9785 2.9598 0.6910 O 0 0 0 0 0 0 -0.7700 2.8116 0.4064 O 0 0 0 0 0 0 -0.9374 0.2238 -1.3978 C 0 0 0 0 0 0 -0.2374 0.7834 -2.2360 O 0 0 0 0 0 0 -1.9210 -0.6104 -1.7559 N 0 0 0 0 0 0 -2.6640 -2.3196 -0.8068 H 0 0 0 0 0 0 -3.8806 -1.1351 -1.2414 H 0 0 0 0 0 0 -1.8952 0.5503 1.8620 H 0 0 0 0 0 0 0.0685 1.5636 1.7529 H 0 0 0 0 0 0 1.3791 1.9941 -0.9869 H 0 0 0 0 0 0 2.3693 0.5591 1.5404 H 0 0 0 0 0 0 1.5521 -0.7349 -1.1102 H 0 0 0 0 0 0 3.3187 -1.8712 0.4167 H 0 0 0 0 0 0 2.0223 -2.1023 1.5785 H 0 0 0 0 0 0 2.1828 -3.8683 0.1625 H 0 0 0 0 0 0 3.3860 0.7580 -1.0952 H 0 0 0 0 0 0 2.9157 2.8518 0.5696 H 0 0 0 0 0 0 -0.1431 3.5212 0.5034 H 0 0 0 0 0 0 -2.0636 -0.7333 -2.7443 H 0 0 0 0 0 0 1 18 1 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 M END > ZINC03833813 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_10_4_16_6 > 6_R_15_5_7_22 > 7_S_14_6_8_23 > 8_R_13_7_9_24 > 9_R_10_8_11_25 > 8.21615 > 0.000166405 > 1 $$$$ ZINC03833812 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -5.6617 0.0140 0.8851 C 0 0 0 0 0 0 -5.4878 -0.0542 -0.5102 C 0 0 0 0 0 0 -4.1926 -0.1591 -1.0544 C 0 0 0 0 0 0 -3.0611 -0.1852 -0.2099 C 0 0 0 0 0 0 -3.2454 -0.1354 1.1924 C 0 0 0 0 0 0 -4.5412 -0.0314 1.7363 C 0 0 0 0 0 0 -1.6891 -0.3055 -0.8068 C 0 0 0 0 0 0 -1.5008 -0.9210 -1.8536 O 0 0 0 0 0 0 -0.7351 0.3858 -0.1700 N 0 0 0 0 0 0 0.6668 0.2630 -0.4798 C 0 0 1 0 0 0 1.3713 1.5815 -0.1030 C 0 0 1 0 0 0 2.8683 1.3856 -0.3610 C 0 0 2 0 0 0 3.3768 0.2108 0.4743 C 0 0 1 0 0 0 2.5721 -1.0544 0.0914 C 0 0 2 0 0 0 1.1855 -0.7662 0.3101 O 0 0 0 0 0 0 2.9341 -2.2675 0.9646 C 0 0 0 0 0 0 2.4244 -3.4540 0.3833 O 0 0 0 0 0 0 4.7500 0.1109 0.1739 O 0 0 0 0 0 0 3.5463 2.5674 0.0163 O 0 0 0 0 0 0 0.9436 2.6630 -0.9092 O 0 0 0 0 0 0 -6.6557 0.0892 1.3022 H 0 0 0 0 0 0 -6.3476 -0.0326 -1.1645 H 0 0 0 0 0 0 -4.0649 -0.2214 -2.1266 H 0 0 0 0 0 0 -2.3996 -0.1953 1.8620 H 0 0 0 0 0 0 -4.6777 0.0036 2.8077 H 0 0 0 0 0 0 -0.9897 0.8895 0.6631 H 0 0 0 0 0 0 0.7897 0.0180 -1.5400 H 0 0 0 0 0 0 1.1811 1.8002 0.9501 H 0 0 0 0 0 0 3.0417 1.2009 -1.4240 H 0 0 0 0 0 0 3.2595 0.4239 1.5383 H 0 0 0 0 0 0 2.7426 -1.2965 -0.9599 H 0 0 0 0 0 0 2.5567 -2.1451 1.9803 H 0 0 0 0 0 0 4.0188 -2.3660 1.0322 H 0 0 0 0 0 0 2.6536 -4.1885 0.9316 H 0 0 0 0 0 0 5.0508 1.0142 0.1404 H 0 0 0 0 0 0 3.0224 3.2715 -0.3523 H 0 0 0 0 0 0 0.0099 2.5780 -1.0459 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03833812 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_15_9_11_27 > 11_R_20_10_12_28 > 12_S_19_11_13_29 > 13_R_18_12_14_30 > 14_R_15_13_16_31 > 10.9513 > 0.000118997 > 1 $$$$ ZINC03833802 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.6362 1.1445 -0.0327 C 0 0 0 0 0 0 4.6757 1.9143 -0.7146 C 0 0 0 0 0 0 3.3321 1.4938 -0.7519 C 0 0 0 0 0 0 2.9334 0.3038 -0.1056 C 0 0 0 0 0 0 3.9073 -0.4696 0.5724 C 0 0 0 0 0 0 5.2507 -0.0474 0.6086 C 0 0 0 0 0 0 1.5610 -0.0517 -0.1997 N 0 0 0 0 0 0 0.8562 -0.9999 0.4399 C 0 0 0 0 0 0 1.3088 -1.7760 1.2826 O 0 0 0 0 0 0 -0.6303 -1.0732 0.0559 C 0 0 1 0 0 0 -1.5545 -1.4231 1.2549 C 0 0 1 0 0 0 -3.0130 -1.3375 0.7979 C 0 0 2 0 0 0 -3.3003 0.0394 0.2001 C 0 0 1 0 0 0 -2.3346 0.2874 -0.9800 C 0 0 2 0 0 0 -1.0046 0.2070 -0.4685 O 0 0 0 0 0 0 -2.4917 1.6898 -1.5886 C 0 0 0 0 0 0 -1.7130 1.7898 -2.7690 O 0 0 0 0 0 0 -4.6531 0.0004 -0.1923 O 0 0 0 0 0 0 -3.8515 -1.5609 1.9124 O 0 0 0 0 0 0 -1.3832 -2.7487 1.7362 O 0 0 0 0 0 0 6.6676 1.4656 -0.0037 H 0 0 0 0 0 0 4.9694 2.8280 -1.2105 H 0 0 0 0 0 0 2.6093 2.0975 -1.2816 H 0 0 0 0 0 0 3.6542 -1.3938 1.0685 H 0 0 0 0 0 0 5.9863 -0.6432 1.1292 H 0 0 0 0 0 0 0.9831 0.5149 -0.8082 H 0 0 0 0 0 0 -0.7337 -1.8225 -0.7311 H 0 0 0 0 0 0 -1.3694 -0.7218 2.0715 H 0 0 0 0 0 0 -3.2061 -2.1134 0.0530 H 0 0 0 0 0 0 -3.1727 0.8129 0.9597 H 0 0 0 0 0 0 -2.4859 -0.4682 -1.7538 H 0 0 0 0 0 0 -3.5370 1.8636 -1.8496 H 0 0 0 0 0 0 -2.2039 2.4629 -0.8751 H 0 0 0 0 0 0 -1.9132 2.6101 -3.1948 H 0 0 0 0 0 0 -5.0873 -0.4678 0.5152 H 0 0 0 0 0 0 -3.4582 -2.3083 2.3525 H 0 0 0 0 0 0 -0.4551 -2.8567 1.9279 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03833802 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_15_8_11_27 > 11_R_20_10_12_28 > 12_S_19_11_13_29 > 13_R_18_12_14_30 > 14_R_15_13_16_31 > 32.7773 > 9.85702e-05 > 1 $$$$ ZINC03833803 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.5150 0.7617 -0.3893 C 0 0 0 0 0 0 4.8721 0.3975 -0.4846 C 0 0 0 0 0 0 5.2875 -0.8878 -0.0880 C 0 0 0 0 0 0 4.3453 -1.8069 0.4066 C 0 0 0 0 0 0 2.9884 -1.4443 0.5024 C 0 0 0 0 0 0 2.5588 -0.1616 0.1001 C 0 0 0 0 0 0 1.1747 0.1271 0.2370 N 0 0 0 0 0 0 0.4455 1.1545 -0.2298 C 0 0 0 0 0 0 0.8827 2.0857 -0.9074 O 0 0 0 0 0 0 -1.0471 1.1094 0.1342 C 0 0 1 0 0 0 -1.9689 1.6434 -0.9969 C 0 0 1 0 0 0 -3.4289 1.4288 -0.5893 C 0 0 2 0 0 0 -3.6754 -0.0427 -0.2577 C 0 0 1 0 0 0 -2.7149 -0.4715 0.8738 C 0 0 2 0 0 0 -1.3828 -0.2564 0.4085 O 0 0 0 0 0 0 -2.8295 -1.9658 1.2136 C 0 0 0 0 0 0 -2.0580 -2.2543 2.3674 O 0 0 0 0 0 0 -5.0329 -0.1192 0.1123 O 0 0 0 0 0 0 -4.2615 1.8252 -1.6592 O 0 0 0 0 0 0 -1.8378 3.0395 -1.2246 O 0 0 0 0 0 0 6.5979 -1.2507 -0.1762 O 0 0 0 0 0 0 3.2369 1.7588 -0.6935 H 0 0 0 0 0 0 5.5836 1.1166 -0.8622 H 0 0 0 0 0 0 4.6645 -2.7920 0.7139 H 0 0 0 0 0 0 2.2815 -2.1652 0.8864 H 0 0 0 0 0 0 0.6088 -0.5610 0.7187 H 0 0 0 0 0 0 -1.1856 1.6980 1.0430 H 0 0 0 0 0 0 -1.7502 1.1098 -1.9245 H 0 0 0 0 0 0 -3.6576 2.0489 0.2811 H 0 0 0 0 0 0 -3.5129 -0.6598 -1.1432 H 0 0 0 0 0 0 -2.9007 0.1245 1.7698 H 0 0 0 0 0 0 -2.5088 -2.5858 0.3756 H 0 0 0 0 0 0 -3.8705 -2.2179 1.4229 H 0 0 0 0 0 0 -2.2314 -3.1453 2.6326 H 0 0 0 0 0 0 -5.4758 0.4551 -0.5060 H 0 0 0 0 0 0 -3.8909 2.6536 -1.9477 H 0 0 0 0 0 0 -0.9123 3.2105 -1.3784 H 0 0 0 0 0 0 7.1585 -0.5722 -0.5190 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03833803 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_15_8_11_27 > 11_R_20_10_12_28 > 12_S_19_11_13_29 > 13_R_18_12_14_30 > 14_R_15_13_16_31 > 24.1555 > 0.00012954 > 1 $$$$ ZINC03833801 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.7959 1.1294 -0.1208 C 0 0 0 0 0 0 -4.1328 1.3239 0.2766 C 0 0 0 0 0 0 -4.9949 0.2199 0.4167 C 0 0 0 0 0 0 -4.5179 -1.0781 0.1625 C 0 0 0 0 0 0 -3.1817 -1.2740 -0.2350 C 0 0 0 0 0 0 -2.3109 -0.1741 -0.3889 C 0 0 0 0 0 0 -0.9745 -0.4593 -0.7781 N 0 0 0 0 0 0 -0.0009 0.3616 -1.2115 C 0 0 0 0 0 0 -0.1590 1.5627 -1.4157 O 0 0 0 0 0 0 1.3750 -0.2914 -1.5143 C 0 0 2 0 0 0 1.7134 -1.6039 -0.7508 C 0 0 1 0 0 0 1.8594 -1.3224 0.7486 C 0 0 2 0 0 0 2.9640 -0.2807 0.9487 C 0 0 1 0 0 0 2.6455 1.0006 0.1380 C 0 0 2 0 0 0 2.4510 0.6190 -1.2365 O 0 0 0 0 0 0 3.8152 2.0014 0.1708 C 0 0 0 0 0 0 3.3940 3.2773 -0.2754 O 0 0 0 0 0 0 3.0197 -0.0637 2.3404 O 0 0 0 0 0 0 2.2232 -2.5265 1.3944 O 0 0 0 0 0 0 0.7980 -2.6779 -0.9557 O 0 0 0 0 0 0 -6.2902 0.3967 0.8008 O 0 0 0 0 0 0 -2.1619 1.9991 -0.2054 H 0 0 0 0 0 0 -4.4806 2.3271 0.4730 H 0 0 0 0 0 0 -5.1792 -1.9251 0.2736 H 0 0 0 0 0 0 -2.8363 -2.2797 -0.4238 H 0 0 0 0 0 0 -0.6971 -1.4352 -0.7417 H 0 0 0 0 0 0 1.3942 -0.4911 -2.5859 H 0 0 0 0 0 0 2.6776 -1.9543 -1.1250 H 0 0 0 0 0 0 0.9174 -0.9691 1.1727 H 0 0 0 0 0 0 3.9215 -0.6898 0.6210 H 0 0 0 0 0 0 1.7549 1.4804 0.5477 H 0 0 0 0 0 0 4.1797 2.1115 1.1933 H 0 0 0 0 0 0 4.6505 1.6439 -0.4322 H 0 0 0 0 0 0 4.1307 3.8679 -0.2630 H 0 0 0 0 0 0 2.9405 -0.9314 2.7234 H 0 0 0 0 0 0 1.6402 -3.1884 1.0405 H 0 0 0 0 0 0 1.0046 -3.0877 -1.7870 H 0 0 0 0 0 0 -6.5225 1.3013 0.9429 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03833801 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_15_8_11_27 > 11_R_20_10_12_28 > 12_S_19_11_13_29 > 13_R_18_12_14_30 > 14_R_15_13_16_31 > 35.75 > 0.000117498 > 1 $$$$ ZINC03833798 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.2244 1.0239 0.5122 C 0 0 0 0 0 0 3.2059 1.6239 1.2722 C 0 0 0 0 0 0 1.9014 1.0974 1.2429 C 0 0 0 0 0 0 1.5976 -0.0423 0.4546 C 0 0 0 0 0 0 2.6263 -0.6354 -0.3185 C 0 0 0 0 0 0 3.9332 -0.0987 -0.2832 C 0 0 0 0 0 0 2.3083 -1.8357 -1.2028 C 0 0 0 0 0 0 3.4457 -2.5405 -1.6669 O 0 0 0 0 0 0 0.3403 -0.6111 0.3801 O 0 0 0 0 0 0 -0.6420 -0.1968 1.2850 C 0 0 2 0 0 0 -1.8290 -1.1747 1.1611 C 0 0 1 0 0 0 -2.3792 -1.0856 -0.2656 C 0 0 2 0 0 0 -2.8218 0.3531 -0.5353 C 0 0 1 0 0 0 -1.6184 1.3029 -0.3192 C 0 0 2 0 0 0 -1.1263 1.0889 1.0110 O 0 0 0 0 0 0 -2.0171 2.7842 -0.4212 C 0 0 0 0 0 0 -0.8604 3.5996 -0.4909 O 0 0 0 0 0 0 -3.3040 0.3520 -1.8600 O 0 0 0 0 0 0 -3.4940 -1.9511 -0.3630 O 0 0 0 0 0 0 -1.4564 -2.5110 1.4391 O 0 0 0 0 0 0 5.2259 1.4290 0.5296 H 0 0 0 0 0 0 3.4215 2.4960 1.8720 H 0 0 0 0 0 0 1.1451 1.6042 1.8229 H 0 0 0 0 0 0 4.7209 -0.5444 -0.8730 H 0 0 0 0 0 0 1.6784 -2.5342 -0.6510 H 0 0 0 0 0 0 1.7291 -1.4886 -2.0595 H 0 0 0 0 0 0 3.1594 -3.2375 -2.2373 H 0 0 0 0 0 0 -0.2484 -0.2145 2.3038 H 0 0 0 0 0 0 -2.5903 -0.8714 1.8826 H 0 0 0 0 0 0 -1.6235 -1.3983 -0.9895 H 0 0 0 0 0 0 -3.6365 0.6269 0.1376 H 0 0 0 0 0 0 -0.8401 1.0873 -1.0539 H 0 0 0 0 0 0 -2.6004 2.9472 -1.3289 H 0 0 0 0 0 0 -2.6423 3.0801 0.4219 H 0 0 0 0 0 0 -1.1268 4.4998 -0.5976 H 0 0 0 0 0 0 -3.8046 -0.4551 -1.9286 H 0 0 0 0 0 0 -3.2743 -2.7002 0.1818 H 0 0 0 0 0 0 -0.6150 -2.6528 1.0249 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 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 27 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03833798 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_9_15_11_28 > 11_R_20_10_12_29 > 12_S_19_11_13_30 > 13_R_18_12_14_31 > 14_R_15_13_16_32 > 39.3721 > 0.000105058 > 1 $$$$ ZINC03833805 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 5.7129 0.0645 -0.3644 C 0 0 0 0 0 0 5.1475 1.3535 -0.4195 C 0 0 0 0 0 0 3.7669 1.5207 -0.2042 C 0 0 0 0 0 0 2.9687 0.3946 0.0616 C 0 0 0 0 0 0 3.5117 -0.9221 0.1223 C 0 0 0 0 0 0 4.9029 -1.0588 -0.0955 C 0 0 0 0 0 0 2.4377 -1.8324 0.4133 C 0 0 0 0 0 0 1.2912 -1.0871 0.4990 C 0 0 0 0 0 0 1.6216 0.2470 0.3117 N 0 0 0 0 0 0 0.0132 -1.4372 0.7873 O 0 0 0 0 0 0 -0.9793 -0.7871 0.0550 C 0 0 1 0 0 0 -2.3063 -1.5245 0.3294 C 0 0 1 0 0 0 -3.4110 -0.7741 -0.4260 C 0 0 2 0 0 0 -3.4583 0.6842 0.0324 C 0 0 1 0 0 0 -2.0706 1.3151 -0.2166 C 0 0 2 0 0 0 -1.1222 0.5308 0.5030 O 0 0 0 0 0 0 -1.9424 2.7454 0.3245 C 0 0 0 0 0 0 -0.6954 3.2867 -0.0818 O 0 0 0 0 0 0 -4.4791 1.2859 -0.7295 O 0 0 0 0 0 0 -4.6506 -1.3977 -0.1563 O 0 0 0 0 0 0 -2.2950 -2.8444 -0.1806 O 0 0 0 0 0 0 6.7740 -0.0633 -0.5284 H 0 0 0 0 0 0 5.7725 2.2113 -0.6255 H 0 0 0 0 0 0 3.3234 2.5043 -0.2438 H 0 0 0 0 0 0 5.3488 -2.0409 -0.0542 H 0 0 0 0 0 0 2.5288 -2.9009 0.5345 H 0 0 0 0 0 0 0.9316 0.9898 0.3694 H 0 0 0 0 0 0 -0.7198 -0.7982 -1.0080 H 0 0 0 0 0 0 -2.4888 -1.5328 1.4059 H 0 0 0 0 0 0 -3.2204 -0.8251 -1.5007 H 0 0 0 0 0 0 -3.7169 0.7409 1.0915 H 0 0 0 0 0 0 -1.8382 1.3054 -1.2837 H 0 0 0 0 0 0 -2.7435 3.3675 -0.0784 H 0 0 0 0 0 0 -2.0307 2.7640 1.4115 H 0 0 0 0 0 0 -0.6556 4.1906 0.1944 H 0 0 0 0 0 0 -5.1773 0.6377 -0.7407 H 0 0 0 0 0 0 -4.4681 -2.3291 -0.2292 H 0 0 0 0 0 0 -1.5209 -3.2643 0.1731 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03833805 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 11_S_10_16_12_28 > 12_R_21_11_13_29 > 13_S_20_12_14_30 > 14_R_19_13_15_31 > 15_R_16_14_17_32 > 24.9866 > 9.64016e-05 > 1 $$$$ ZINC03833804 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 5.5333 -0.1586 -0.3251 C 0 0 0 0 0 0 5.1031 1.1086 0.1143 C 0 0 0 0 0 0 3.7276 1.3687 0.2570 C 0 0 0 0 0 0 2.7987 0.3565 -0.0405 C 0 0 0 0 0 0 3.2039 -0.9356 -0.4865 C 0 0 0 0 0 0 4.5929 -1.1673 -0.6227 C 0 0 0 0 0 0 2.0204 -1.7219 -0.7030 C 0 0 0 0 0 0 0.9503 -0.9323 -0.3740 C 0 0 0 0 0 0 1.4219 0.3179 0.0000 N 0 0 0 0 0 0 -0.3838 -1.1565 -0.4333 O 0 0 0 0 0 0 -1.0711 -1.0097 0.7747 C 0 0 2 0 0 0 -2.5140 -1.5280 0.5792 C 0 0 1 0 0 0 -3.2257 -0.6394 -0.4499 C 0 0 2 0 0 0 -3.1964 0.8152 0.0295 C 0 0 1 0 0 0 -1.7188 1.2191 0.2129 C 0 0 2 0 0 0 -1.1546 0.3271 1.1798 O 0 0 0 0 0 0 -1.4960 2.6322 0.7594 C 0 0 0 0 0 0 -0.1067 2.9215 0.6824 O 0 0 0 0 0 0 -3.8553 1.5606 -0.9683 O 0 0 0 0 0 0 -4.5677 -1.0727 -0.5588 O 0 0 0 0 0 0 -2.5440 -2.8709 0.1371 O 0 0 0 0 0 0 6.5902 -0.3577 -0.4363 H 0 0 0 0 0 0 5.8274 1.8791 0.3395 H 0 0 0 0 0 0 3.3846 2.3365 0.5901 H 0 0 0 0 0 0 4.9355 -2.1334 -0.9609 H 0 0 0 0 0 0 1.9937 -2.7417 -1.0552 H 0 0 0 0 0 0 0.8170 1.0911 0.2780 H 0 0 0 0 0 0 -0.5599 -1.5739 1.5586 H 0 0 0 0 0 0 -3.0219 -1.4682 1.5438 H 0 0 0 0 0 0 -2.7425 -0.7305 -1.4254 H 0 0 0 0 0 0 -3.7378 0.9197 0.9715 H 0 0 0 0 0 0 -1.2059 1.1395 -0.7477 H 0 0 0 0 0 0 -2.0433 3.3572 0.1546 H 0 0 0 0 0 0 -1.8550 2.7215 1.7855 H 0 0 0 0 0 0 0.0268 3.8149 0.9660 H 0 0 0 0 0 0 -4.6013 1.0210 -1.2122 H 0 0 0 0 0 0 -4.5288 -2.0216 -0.4961 H 0 0 0 0 0 0 -1.8852 -2.9482 -0.5420 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03833804 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 11_R_10_16_12_28 > 12_R_21_11_13_29 > 13_S_20_12_14_30 > 14_R_19_13_15_31 > 15_R_16_14_17_32 > 23.4293 > 0.000137503 > 1 $$$$ ZINC03833810 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -6.7793 0.0960 1.1788 C 0 0 0 0 0 0 -6.6889 0.7394 -0.0710 C 0 0 0 0 0 0 -5.5121 0.6283 -0.8378 C 0 0 0 0 0 0 -4.4209 -0.1237 -0.3550 C 0 0 0 0 0 0 -4.5165 -0.7708 0.8948 C 0 0 0 0 0 0 -5.6932 -0.6598 1.6616 C 0 0 0 0 0 0 -3.1579 -0.2552 -1.1830 C 0 0 0 0 0 0 -2.0076 0.1391 -0.4515 O 0 0 0 0 0 0 -0.8135 0.0697 -1.0383 C 0 0 0 0 0 0 -0.6151 -0.2897 -2.1960 O 0 0 0 0 0 0 0.1356 0.4979 -0.1350 N 0 0 0 0 0 0 1.5505 0.4047 -0.3822 C 0 0 1 0 0 0 2.2661 1.5132 0.4161 C 0 0 1 0 0 0 3.7707 1.3285 0.1989 C 0 0 2 0 0 0 4.1841 -0.0667 0.6659 C 0 0 1 0 0 0 3.3743 -1.1153 -0.1333 C 0 0 2 0 0 0 1.9847 -0.8407 0.0814 O 0 0 0 0 0 0 3.6399 -2.5523 0.3463 C 0 0 0 0 0 0 3.1520 -3.4818 -0.6044 O 0 0 0 0 0 0 5.5723 -0.1368 0.4336 O 0 0 0 0 0 0 4.4562 2.3073 0.9547 O 0 0 0 0 0 0 1.9343 2.8087 -0.0494 O 0 0 0 0 0 0 -7.6823 0.1806 1.7662 H 0 0 0 0 0 0 -7.5231 1.3172 -0.4423 H 0 0 0 0 0 0 -5.4493 1.1224 -1.7967 H 0 0 0 0 0 0 -3.6842 -1.3523 1.2646 H 0 0 0 0 0 0 -5.7629 -1.1558 2.6189 H 0 0 0 0 0 0 -3.2446 0.3527 -2.0849 H 0 0 0 0 0 0 -3.0537 -1.2935 -1.5018 H 0 0 0 0 0 0 -0.1912 0.7227 0.7906 H 0 0 0 0 0 0 1.7307 0.4837 -1.4591 H 0 0 0 0 0 0 2.0076 1.4156 1.4728 H 0 0 0 0 0 0 4.0130 1.4634 -0.8581 H 0 0 0 0 0 0 3.9955 -0.1797 1.7350 H 0 0 0 0 0 0 3.6121 -1.0341 -1.1962 H 0 0 0 0 0 0 4.7134 -2.7157 0.4538 H 0 0 0 0 0 0 3.1869 -2.7284 1.3225 H 0 0 0 0 0 0 3.3107 -4.3575 -0.2873 H 0 0 0 0 0 0 5.8979 0.7200 0.6932 H 0 0 0 0 0 0 3.9790 3.1139 0.7882 H 0 0 0 0 0 0 1.0055 2.8252 -0.2366 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 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 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03833810 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 12_R_17_11_13_31 > 13_R_22_12_14_32 > 14_S_21_13_15_33 > 15_R_20_14_16_34 > 16_R_17_15_18_35 > 2.67863 > 0.000126664 > 1 $$$$ ZINC04134455 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -7.0083 0.0503 -0.8639 C 0 0 0 0 0 0 -6.6526 0.1121 0.4964 C 0 0 0 0 0 0 -5.2979 0.0576 0.8778 C 0 0 0 0 0 0 -4.2835 -0.0662 -0.1029 C 0 0 0 0 0 0 -4.6505 -0.1172 -1.4652 C 0 0 0 0 0 0 -6.0056 -0.0626 -1.8448 C 0 0 0 0 0 0 -2.8949 -0.1113 0.1966 N 0 0 0 0 0 0 -2.2693 -0.3582 1.3608 C 0 0 0 0 0 0 -2.8346 -0.6072 2.4225 O 0 0 0 0 0 0 -0.7416 -0.3207 1.3244 C 0 0 0 0 0 0 -0.0157 -0.7675 -0.2877 S 0 0 0 0 0 0 1.7209 -0.4457 0.1101 C 0 0 1 0 0 0 2.6336 -0.9183 -1.0425 C 0 0 1 0 0 0 4.0940 -0.6686 -0.6609 C 0 0 2 0 0 0 4.2852 0.8132 -0.3295 C 0 0 1 0 0 0 3.3042 1.2163 0.7973 C 0 0 2 0 0 0 1.9793 0.9337 0.3374 O 0 0 0 0 0 0 3.3558 2.7168 1.1252 C 0 0 0 0 0 0 2.6551 2.9666 2.3313 O 0 0 0 0 0 0 5.6383 0.9376 0.0436 O 0 0 0 0 0 0 4.9221 -1.0295 -1.7485 O 0 0 0 0 0 0 2.4777 -2.3039 -1.2913 O 0 0 0 0 0 0 -8.0486 0.0921 -1.1534 H 0 0 0 0 0 0 -7.4189 0.2036 1.2524 H 0 0 0 0 0 0 -5.0629 0.1194 1.9297 H 0 0 0 0 0 0 -3.8958 -0.2042 -2.2332 H 0 0 0 0 0 0 -6.2764 -0.1076 -2.8897 H 0 0 0 0 0 0 -2.2664 -0.0013 -0.5850 H 0 0 0 0 0 0 -0.4189 0.6853 1.5958 H 0 0 0 0 0 0 -0.3529 -0.9936 2.0893 H 0 0 0 0 0 0 1.9525 -1.0063 1.0182 H 0 0 0 0 0 0 2.3804 -0.3661 -1.9499 H 0 0 0 0 0 0 4.3554 -1.2844 0.2029 H 0 0 0 0 0 0 4.1042 1.4229 -1.2168 H 0 0 0 0 0 0 3.5212 0.6399 1.6992 H 0 0 0 0 0 0 4.3915 3.0321 1.2622 H 0 0 0 0 0 0 2.9413 3.3110 0.3100 H 0 0 0 0 0 0 2.7148 3.8882 2.5331 H 0 0 0 0 0 0 6.1083 0.3956 -0.5830 H 0 0 0 0 0 0 4.5852 -1.8704 -2.0400 H 0 0 0 0 0 0 1.5470 -2.4697 -1.3726 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC04134455 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 12_S_11_17_13_31 > 13_R_22_12_14_32 > 14_S_21_13_15_33 > 15_R_20_14_16_34 > 16_R_17_15_18_35 > 16.0428 > 9.04658e-05 > 1 $$$$ ZINC04642456 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -3.2310 -3.2089 1.9192 C 0 0 0 0 0 0 -3.1225 -2.9118 0.4104 C 0 0 0 0 0 0 -0.6723 -2.2725 0.3696 C 0 0 2 0 0 0 0.4122 -1.2164 -0.0677 C 0 0 1 0 0 0 -0.0262 0.2673 0.1488 C 0 0 2 0 0 0 -1.4795 0.4850 -0.3595 C 0 0 2 0 0 0 -2.3692 -0.4752 0.4831 C 0 0 1 0 0 0 -3.8593 -0.0975 0.4367 C 0 0 0 0 0 0 -4.3678 0.2356 1.5278 O 0 0 0 0 0 0 -1.6045 0.2439 -1.8884 C 0 0 0 0 0 0 -1.6045 -0.9573 -2.2680 O 0 0 0 0 0 0 0.9868 1.3152 -0.3610 C 0 0 0 0 0 0 1.4697 1.2443 -1.6898 C 0 0 0 0 0 0 2.4043 2.1757 -2.1775 C 0 0 0 0 0 0 2.8801 3.1975 -1.3386 C 0 0 0 0 0 0 2.4138 3.2820 -0.0145 C 0 0 0 0 0 0 1.4755 2.3530 0.4785 C 0 0 0 0 0 0 0.9789 2.5239 2.1269 Cl 0 0 0 0 0 0 1.7564 -1.4800 0.6391 C 0 0 0 0 0 0 1.8153 -1.9666 1.7705 O 0 0 0 0 0 0 2.8178 -1.1370 -0.1123 O 0 0 0 0 0 0 4.1373 -1.2121 0.4037 C 0 0 0 0 0 0 4.7989 -2.5030 -0.0964 C 0 0 0 0 0 0 4.8851 0.0430 -0.0605 C 0 0 0 0 0 0 -0.3158 -3.6635 -0.2194 C 0 0 0 0 0 0 -2.0927 -1.8779 0.0620 N 0 3 2 0 0 0 -4.4986 -0.2984 -0.6146 O 0 5 0 0 0 0 -1.5018 1.2260 -2.6474 O 0 5 0 0 0 0 -2.3135 -3.6269 2.3302 H 0 0 0 0 0 0 -3.4781 -2.3070 2.4815 H 0 0 0 0 0 0 -4.0296 -3.9268 2.1053 H 0 0 0 0 0 0 -4.1078 -2.6545 0.0278 H 0 0 0 0 0 0 -2.9122 -3.8309 -0.1312 H 0 0 0 0 0 0 -0.6283 -2.3500 1.4560 H 0 0 0 0 0 0 0.5875 -1.3567 -1.1345 H 0 0 0 0 0 0 -0.0687 0.3874 1.2282 H 0 0 0 0 0 0 -1.7833 1.5141 -0.1602 H 0 0 0 0 0 0 -2.0844 -0.3956 1.5333 H 0 0 0 0 0 0 1.0989 0.4836 -2.3625 H 0 0 0 0 0 0 2.7351 2.1101 -3.2036 H 0 0 0 0 0 0 3.5882 3.9208 -1.7137 H 0 0 0 0 0 0 2.7715 4.0692 0.6314 H 0 0 0 0 0 0 4.1268 -1.2138 1.4950 H 0 0 0 0 0 0 4.2524 -3.3798 0.2519 H 0 0 0 0 0 0 4.8247 -2.5365 -1.1860 H 0 0 0 0 0 0 5.8228 -2.5851 0.2679 H 0 0 0 0 0 0 4.3968 0.9428 0.3151 H 0 0 0 0 0 0 5.9133 0.0480 0.3001 H 0 0 0 0 0 0 4.9059 0.1120 -1.1486 H 0 0 0 0 0 0 -0.5103 -3.6893 -1.2932 H 0 0 0 0 0 0 0.7354 -3.9121 -0.0777 H 0 0 0 0 0 0 -0.8723 -4.4723 0.2516 H 0 0 0 0 0 0 -2.1410 -1.7262 -0.9611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 26 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 M CHG 3 26 1 27 -1 28 -1 M END > ZINC04642456 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_26_4_25_34 > 4_R_19_3_5_35 > 5_S_12_4_6_36 > 6_R_10_7_5_37 > 7_S_26_8_6_38 > 26_R_7_3_2_53 > -87.9747 > 8.82854e-05 > 1 $$$$ ZINC03993547 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -3.1524 -3.7320 -0.6901 C 0 0 0 0 0 0 -2.1647 -2.6827 -1.2366 C 0 0 0 0 0 0 -1.6260 -1.7737 -0.2144 N 0 0 0 0 0 0 -0.3148 -1.9345 0.2737 C 0 0 0 0 0 0 0.4299 -0.8637 0.6610 C 0 0 0 0 0 0 -0.0847 0.5724 0.5598 C 0 0 2 0 0 0 -1.6096 0.5625 0.4419 C 0 0 0 0 0 0 -2.2858 -0.5555 0.0714 C 0 0 0 0 0 0 -3.8614 -0.5659 -0.0447 C 0 0 0 0 0 0 -4.4820 -0.9817 0.9611 O 0 0 0 0 0 0 -2.2929 1.9190 0.8443 C 0 0 0 0 0 0 -2.3210 2.1753 2.0713 O 0 0 0 0 0 0 0.5891 1.3104 -0.6083 C 0 0 0 0 0 0 0.1240 1.0682 -1.9213 C 0 0 0 0 0 0 0.7100 1.7066 -3.0296 C 0 0 0 0 0 0 1.7796 2.5991 -2.8382 C 0 0 0 0 0 0 2.2523 2.8496 -1.5364 C 0 0 0 0 0 0 1.6657 2.2156 -0.4219 C 0 0 0 0 0 0 2.3240 2.5724 1.1372 Cl 0 0 0 0 0 0 1.8203 -1.0005 1.1598 C 0 0 0 0 0 0 2.2290 -0.5567 2.2367 O 0 0 0 0 0 0 2.6127 -1.6640 0.2806 O 0 0 0 0 0 0 4.0037 -1.7962 0.5168 C 0 0 0 0 0 0 4.4487 -3.1325 -0.0885 C 0 0 0 0 0 0 4.7379 -0.6026 -0.1124 C 0 0 0 0 0 0 0.1877 -3.3775 0.3886 C 0 0 0 0 0 0 -4.3241 -0.4525 -1.2054 O 0 5 0 0 0 0 -2.5355 2.7206 -0.0879 O 0 5 0 0 0 0 -4.0775 -3.2656 -0.3538 H 0 0 0 0 0 0 -3.4210 -4.4463 -1.4659 H 0 0 0 0 0 0 -2.7523 -4.2812 0.1585 H 0 0 0 0 0 0 -2.6392 -2.1048 -2.0302 H 0 0 0 0 0 0 -1.3429 -3.1883 -1.7415 H 0 0 0 0 0 0 0.1354 1.0754 1.5019 H 0 0 0 0 0 0 -0.7150 0.4003 -2.0663 H 0 0 0 0 0 0 0.3172 1.5180 -4.0171 H 0 0 0 0 0 0 2.2234 3.1002 -3.6839 H 0 0 0 0 0 0 3.0655 3.5407 -1.3816 H 0 0 0 0 0 0 4.2082 -1.8240 1.5883 H 0 0 0 0 0 0 4.2515 -3.1627 -1.1603 H 0 0 0 0 0 0 5.5141 -3.2996 0.0668 H 0 0 0 0 0 0 3.9089 -3.9604 0.3718 H 0 0 0 0 0 0 4.4125 0.3336 0.3437 H 0 0 0 0 0 0 5.8152 -0.6815 0.0277 H 0 0 0 0 0 0 4.5349 -0.5335 -1.1814 H 0 0 0 0 0 0 0.6864 -3.5304 1.3454 H 0 0 0 0 0 0 -0.6072 -4.1149 0.3461 H 0 0 0 0 0 0 0.8958 -3.5931 -0.4107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 11 12 2 0 0 0 11 28 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 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M CHG 2 27 -1 28 -1 M END > ZINC03993547 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_13_5_7_34 > 74.7771 > 6.32179e-05 > 1 $$$$ ZINC02046793 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.0331 5.5689 -0.6927 C 0 0 0 0 0 0 -0.8280 4.8964 -0.9752 C 0 0 0 0 0 0 -0.8145 3.4926 -1.0916 C 0 0 0 0 0 0 -2.0059 2.7559 -0.9212 C 0 0 0 0 0 0 -3.2114 3.4331 -0.6417 C 0 0 0 0 0 0 -3.2248 4.8364 -0.5277 C 0 0 0 0 0 0 -2.0091 1.2405 -1.0365 C 0 0 0 0 0 0 -1.4227 0.5064 0.1897 C 0 0 1 0 0 0 -1.7949 -0.9889 0.0959 C 0 0 0 0 0 0 -1.1142 -1.7318 -0.6238 O 0 0 0 0 0 0 -2.8547 -1.5019 0.8507 N 0 0 0 0 0 0 -3.9453 -0.6681 1.3647 C 0 0 0 0 0 0 -4.9154 -1.4301 0.4438 C 0 0 0 0 0 0 -3.7777 -2.4452 0.2185 C 0 0 0 0 0 0 -5.2863 -0.6270 -0.8159 C 0 0 0 0 0 0 -5.5499 0.5860 -0.6618 O 0 0 0 0 0 0 0.0321 0.5422 0.1040 N 0 0 0 0 0 0 0.8525 0.4335 1.1472 C 0 0 0 0 0 0 0.5933 0.8331 2.2775 O 0 0 0 0 0 0 2.1261 -0.2347 0.8361 C 0 0 0 0 0 0 3.4023 -0.0749 1.3086 C 0 0 0 0 0 0 4.2200 -1.0463 0.6355 C 0 0 0 0 0 0 5.5927 -1.3850 0.6668 C 0 0 0 0 0 0 6.1049 -2.4288 -0.1300 C 0 0 0 0 0 0 5.2510 -3.1617 -0.9771 C 0 0 0 0 0 0 3.8792 -2.8496 -1.0304 C 0 0 0 0 0 0 3.3806 -1.8035 -0.2355 C 0 0 0 0 0 0 2.1164 -1.2817 -0.0772 N 0 0 0 0 0 0 7.7849 -2.8118 -0.0651 Cl 0 0 0 0 0 0 -5.3071 -1.2320 -1.9086 O 0 5 0 0 0 0 -2.0457 6.6449 -0.6045 H 0 0 0 0 0 0 0.0865 5.4560 -1.1023 H 0 0 0 0 0 0 0.1126 2.9825 -1.3064 H 0 0 0 0 0 0 -4.1321 2.8731 -0.5210 H 0 0 0 0 0 0 -4.1542 5.3441 -0.3161 H 0 0 0 0 0 0 -1.4911 0.9488 -1.9508 H 0 0 0 0 0 0 -3.0401 0.9292 -1.1986 H 0 0 0 0 0 0 -1.7684 0.9482 1.1249 H 0 0 0 0 0 0 -4.1356 -0.8651 2.4194 H 0 0 0 0 0 0 -3.8959 0.4050 1.1768 H 0 0 0 0 0 0 -5.7875 -1.8388 0.9518 H 0 0 0 0 0 0 -3.5714 -2.6808 -0.8286 H 0 0 0 0 0 0 -3.8957 -3.3529 0.8092 H 0 0 0 0 0 0 0.3999 0.1943 -0.7651 H 0 0 0 0 0 0 3.7266 0.6462 2.0440 H 0 0 0 0 0 0 6.2579 -0.8360 1.3143 H 0 0 0 0 0 0 5.6515 -3.9620 -1.5824 H 0 0 0 0 0 0 3.2166 -3.4073 -1.6750 H 0 0 0 0 0 0 1.2525 -1.6521 -0.4629 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 M CHG 1 30 -1 M END > ZINC02046793 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_17_9_7_38 > -36.1603 > 0.000105634 > 1 $$$$