ZINC03815473 3D Structure written by MMmdl. 70 72 0 0 1 0 999 V2000 7.4041 0.0859 0.6365 C 0 0 0 0 0 0 6.1399 0.0618 -0.2311 C 0 0 0 0 0 0 5.0420 -0.8411 0.3491 C 0 0 0 0 0 0 3.7760 -0.8510 -0.5278 C 0 0 0 0 0 0 2.6800 -1.5985 0.1078 N 0 0 2 0 0 0 2.9246 -3.0301 -0.0843 C 0 0 0 0 0 0 1.3795 -1.1842 -0.4360 C 0 0 1 0 0 0 0.1994 -2.0430 0.0898 C 0 0 0 0 0 0 -1.1866 -1.5170 -0.3545 C 0 0 2 0 0 0 -1.2644 -0.0150 -0.0106 C 0 0 0 0 0 0 -0.0461 0.7563 -0.5546 C 0 0 1 0 0 0 -0.0604 2.2870 -0.2816 C 0 0 2 0 0 0 -0.0758 2.6269 1.2299 C 0 0 0 0 0 0 0.0255 4.1395 1.4821 C 0 0 0 0 0 0 -1.0878 4.9121 0.7601 C 0 0 1 0 0 0 -1.1204 4.5651 -0.7374 C 0 0 0 0 0 0 -1.2104 3.0455 -1.0055 C 0 0 1 0 0 0 -1.2514 2.7888 -2.5240 C 0 0 0 0 0 0 -2.3403 4.6111 1.3424 O 0 0 0 0 0 0 -2.3692 -2.3340 0.2511 C 0 0 2 0 0 0 -2.2789 -3.8443 -0.0853 C 0 0 0 0 0 0 -3.4581 -4.6514 0.4811 C 0 0 0 0 0 0 -4.8006 -4.0920 -0.0017 C 0 0 0 0 0 0 -4.9227 -2.6094 0.3657 C 0 0 0 0 0 0 -3.7498 -1.7937 -0.2012 C 0 0 0 0 0 0 1.1651 0.1809 0.0145 N 0 0 1 0 0 0 7.1869 0.4554 1.6392 H 0 0 0 0 0 0 7.8367 -0.9103 0.7329 H 0 0 0 0 0 0 8.1630 0.7364 0.2008 H 0 0 0 0 0 0 6.3980 -0.2763 -1.2355 H 0 0 0 0 0 0 5.7576 1.0780 -0.3372 H 0 0 0 0 0 0 4.7794 -0.4917 1.3487 H 0 0 0 0 0 0 5.4427 -1.8464 0.4690 H 0 0 0 0 0 0 3.9875 -1.2481 -1.5219 H 0 0 0 0 0 0 3.4932 0.1907 -0.6828 H 0 0 0 0 0 0 2.8221 -3.3133 -1.1329 H 0 0 0 0 0 0 3.9202 -3.3226 0.2449 H 0 0 0 0 0 0 2.2345 -3.6330 0.5050 H 0 0 0 0 0 0 1.4089 -1.2215 -1.5275 H 0 0 0 0 0 0 0.3126 -3.0540 -0.2947 H 0 0 0 0 0 0 0.2404 -2.1101 1.1780 H 0 0 0 0 0 0 -1.2351 -1.6057 -1.4408 H 0 0 0 0 0 0 -1.3525 0.1069 1.0689 H 0 0 0 0 0 0 -2.1612 0.4203 -0.4473 H 0 0 0 0 0 0 0.0135 0.6074 -1.6331 H 0 0 0 0 0 0 0.8751 2.6771 -0.6877 H 0 0 0 0 0 0 -0.9913 2.2541 1.6886 H 0 0 0 0 0 0 0.7496 2.1334 1.7423 H 0 0 0 0 0 0 0.0036 4.3446 2.5528 H 0 0 0 0 0 0 0.9947 4.4929 1.1271 H 0 0 0 0 0 0 -0.9182 5.9839 0.8757 H 0 0 0 0 0 0 -0.2197 4.9590 -1.2101 H 0 0 0 0 0 0 -1.9583 5.0800 -1.2095 H 0 0 0 0 0 0 -2.1607 2.7070 -0.5907 H 0 0 0 0 0 0 -0.2951 3.0215 -2.9933 H 0 0 0 0 0 0 -1.4976 1.7525 -2.7537 H 0 0 0 0 0 0 -2.0141 3.4031 -3.0036 H 0 0 0 0 0 0 -2.3146 4.8392 2.2592 H 0 0 0 0 0 0 -2.3187 -2.2367 1.3370 H 0 0 0 0 0 0 -2.2323 -3.9783 -1.1669 H 0 0 0 0 0 0 -1.3659 -4.2774 0.3208 H 0 0 0 0 0 0 -3.4239 -4.6327 1.5713 H 0 0 0 0 0 0 -3.3660 -5.6981 0.1887 H 0 0 0 0 0 0 -5.6224 -4.6563 0.4407 H 0 0 0 0 0 0 -4.8861 -4.2142 -1.0824 H 0 0 0 0 0 0 -4.9525 -2.5012 1.4508 H 0 0 0 0 0 0 -5.8665 -2.2109 -0.0086 H 0 0 0 0 0 0 -3.8869 -0.7624 0.1212 H 0 0 0 0 0 0 -3.8038 -1.7872 -1.2907 H 0 0 0 0 0 0 1.0984 0.1628 1.0208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 45 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 55 1 0 0 0 18 56 1 0 0 0 18 57 1 0 0 0 19 58 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 59 1 0 0 0 21 22 1 0 0 0 21 60 1 0 0 0 21 61 1 0 0 0 22 23 1 0 0 0 22 62 1 0 0 0 22 63 1 0 0 0 23 24 1 0 0 0 23 64 1 0 0 0 23 65 1 0 0 0 24 25 1 0 0 0 24 66 1 0 0 0 24 67 1 0 0 0 25 68 1 0 0 0 25 69 1 0 0 0 26 70 1 0 0 0 M END > ZINC03815473 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_7_4_6 > 7_S_5_26_8_39 > 9_S_20_8_10_42 > 11_S_26_12_10_45 > 12_R_11_17_13_46 > 15_S_19_16_14_51 > 17_R_12_16_18_54 > 20_ANS_9_21_25_59 > 17.9152 > 6.39965e-05 > 1 $$$$ ZINC03815471 3D Structure written by MMmdl. 70 72 0 0 1 0 999 V2000 -5.7785 3.4212 -0.6991 C 0 0 0 0 0 0 -4.7746 2.6241 0.1485 C 0 0 0 0 0 0 -5.2127 1.1515 0.2434 C 0 0 0 0 0 0 -3.3442 2.7797 -0.4092 C 0 0 0 0 0 0 -2.2472 2.2578 0.5405 C 0 0 0 0 0 0 -0.9157 2.3487 -0.0804 N 0 0 1 0 0 0 -0.4228 3.7176 0.0847 C 0 0 0 0 0 0 0.0048 1.3572 0.4907 C 0 0 2 0 0 0 1.4518 1.4902 -0.0520 C 0 0 0 0 0 0 2.3891 0.3486 0.4135 C 0 0 1 0 0 0 1.6953 -0.9971 0.1118 C 0 0 0 0 0 0 0.2645 -1.0338 0.6773 C 0 0 2 0 0 0 -0.4688 -2.3781 0.4423 C 0 0 2 0 0 0 -0.7483 -2.7052 -1.0438 C 0 0 0 0 0 0 -1.4329 -4.0750 -1.2040 C 0 0 0 0 0 0 -2.7249 -4.1824 -0.3740 C 0 0 1 0 0 0 -2.4760 -3.8175 1.0994 C 0 0 0 0 0 0 -1.7825 -2.4510 1.2492 C 0 0 0 0 0 0 -3.7135 -3.3244 -0.9053 O 0 0 0 0 0 0 3.8156 0.4421 -0.2101 C 0 0 2 0 0 0 4.7425 -0.7041 0.2689 C 0 0 0 0 0 0 6.1600 -0.6068 -0.3175 C 0 0 0 0 0 0 6.8035 0.7470 0.0008 C 0 0 0 0 0 0 5.9186 1.8902 -0.5075 C 0 0 0 0 0 0 4.4998 1.8028 0.0772 C 0 0 0 0 0 0 -0.4980 0.0558 0.0875 N 0 0 2 0 0 0 -5.8090 3.0550 -1.7259 H 0 0 0 0 0 0 -6.7868 3.3476 -0.2903 H 0 0 0 0 0 0 -5.5175 4.4794 -0.7316 H 0 0 0 0 0 0 -4.7927 3.0464 1.1543 H 0 0 0 0 0 0 -6.2375 1.0676 0.6058 H 0 0 0 0 0 0 -5.1648 0.6585 -0.7283 H 0 0 0 0 0 0 -4.5870 0.5818 0.9303 H 0 0 0 0 0 0 -3.1703 3.8327 -0.6257 H 0 0 0 0 0 0 -3.2689 2.2613 -1.3662 H 0 0 0 0 0 0 -2.4902 1.2232 0.7778 H 0 0 0 0 0 0 -2.2667 2.7856 1.4951 H 0 0 0 0 0 0 0.4770 3.8889 -0.5053 H 0 0 0 0 0 0 -1.1467 4.4544 -0.2601 H 0 0 0 0 0 0 -0.1971 3.9344 1.1299 H 0 0 0 0 0 0 0.0049 1.4385 1.5802 H 0 0 0 0 0 0 1.8646 2.4322 0.3019 H 0 0 0 0 0 0 1.4387 1.5388 -1.1419 H 0 0 0 0 0 0 2.4870 0.4306 1.4970 H 0 0 0 0 0 0 1.6929 -1.1696 -0.9644 H 0 0 0 0 0 0 2.2492 -1.8215 0.5588 H 0 0 0 0 0 0 0.3182 -0.8713 1.7556 H 0 0 0 0 0 0 0.1839 -3.1609 0.8322 H 0 0 0 0 0 0 -1.3875 -1.9362 -1.4795 H 0 0 0 0 0 0 0.1758 -2.7025 -1.6196 H 0 0 0 0 0 0 -0.7404 -4.8544 -0.8831 H 0 0 0 0 0 0 -1.6375 -4.2706 -2.2570 H 0 0 0 0 0 0 -3.1084 -5.2024 -0.4323 H 0 0 0 0 0 0 -1.8531 -4.5855 1.5591 H 0 0 0 0 0 0 -3.4174 -3.8197 1.6502 H 0 0 0 0 0 0 -1.5873 -2.2543 2.3032 H 0 0 0 0 0 0 -2.4628 -1.6655 0.9154 H 0 0 0 0 0 0 -3.8181 -3.5059 -1.8263 H 0 0 0 0 0 0 3.7117 0.3503 -1.2927 H 0 0 0 0 0 0 4.7986 -0.7009 1.3583 H 0 0 0 0 0 0 4.3387 -1.6742 -0.0172 H 0 0 0 0 0 0 6.1193 -0.7486 -1.3984 H 0 0 0 0 0 0 6.7802 -1.4135 0.0751 H 0 0 0 0 0 0 7.7926 0.8080 -0.4550 H 0 0 0 0 0 0 6.9511 0.8433 1.0774 H 0 0 0 0 0 0 5.8678 1.8581 -1.5968 H 0 0 0 0 0 0 6.3680 2.8498 -0.2493 H 0 0 0 0 0 0 3.9235 2.6231 -0.3484 H 0 0 0 0 0 0 4.5382 1.9758 1.1536 H 0 0 0 0 0 0 -0.4837 0.0019 -0.9194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 47 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 18 56 1 0 0 0 18 57 1 0 0 0 19 58 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 59 1 0 0 0 21 22 1 0 0 0 21 60 1 0 0 0 21 61 1 0 0 0 22 23 1 0 0 0 22 62 1 0 0 0 22 63 1 0 0 0 23 24 1 0 0 0 23 64 1 0 0 0 23 65 1 0 0 0 24 25 1 0 0 0 24 66 1 0 0 0 24 67 1 0 0 0 25 68 1 0 0 0 25 69 1 0 0 0 26 70 1 0 0 0 M END > ZINC03815471 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_8_5_7 > 8_R_6_26_9_41 > 10_R_20_9_11_44 > 12_R_26_13_11_47 > 13_ANS_12_14_18_48 > 16_ANR_15_17_19_53 > 20_ANS_10_21_25_59 > 14.77 > 6.09778e-05 > 1 $$$$ ZINC03815476 3D Structure written by MMmdl. 81 83 0 0 1 0 999 V2000 4.0767 -0.5045 -3.5787 C 0 0 0 0 0 0 3.2839 -1.5174 -2.7528 C 0 0 0 0 0 0 3.1932 -1.0288 -1.4280 O 0 0 0 0 0 0 2.4721 -1.8890 -0.5621 C 0 0 0 0 0 0 2.4186 -1.3366 0.8803 C 0 0 0 0 0 0 1.9613 0.0607 1.0637 N 0 0 0 0 0 0 3.0130 1.0473 0.7456 C 0 0 0 0 0 0 4.3253 0.9346 1.5442 C 0 0 0 0 0 0 5.1923 -0.0220 0.9535 O 0 0 0 0 0 0 6.4058 -0.1836 1.6636 C 0 0 0 0 0 0 7.2448 -1.2362 0.9388 C 0 0 0 0 0 0 0.6804 0.3462 0.3938 C 0 0 2 0 0 0 0.0940 1.7586 0.6313 C 0 0 0 0 0 0 -1.2868 1.9597 -0.0368 C 0 0 1 0 0 0 -2.1979 0.7794 0.3648 C 0 0 0 0 0 0 -1.5229 -0.5878 0.1294 C 0 0 2 0 0 0 -2.3907 -1.8049 0.5560 C 0 0 2 0 0 0 -1.6541 -3.1532 0.3496 C 0 0 0 0 0 0 -2.4651 -4.3380 0.8994 C 0 0 0 0 0 0 -3.8635 -4.4260 0.2720 C 0 0 1 0 0 0 -4.6060 -3.0780 0.3570 C 0 0 0 0 0 0 -3.7880 -1.8560 -0.1281 C 0 0 2 0 0 0 -3.7436 -1.7556 -1.6683 C 0 0 0 0 0 0 -3.7630 -4.8588 -1.0691 O 0 0 0 0 0 0 -1.9213 3.3474 0.2872 C 0 0 2 0 0 0 -3.3021 3.5370 -0.3913 C 0 0 0 0 0 0 -3.9229 4.9133 -0.1035 C 0 0 0 0 0 0 -2.9810 6.0483 -0.5191 C 0 0 0 0 0 0 -1.6265 5.8995 0.1818 C 0 0 0 0 0 0 -0.9956 4.5274 -0.1044 C 0 0 0 0 0 0 -0.2988 -0.5931 0.9201 N 0 0 1 0 0 0 5.0766 -0.3667 -3.1665 H 0 0 0 0 0 0 4.1803 -0.8357 -4.6118 H 0 0 0 0 0 0 3.5811 0.4664 -3.5834 H 0 0 0 0 0 0 3.7853 -2.4864 -2.7663 H 0 0 0 0 0 0 2.2877 -1.6504 -3.1776 H 0 0 0 0 0 0 2.9417 -2.8735 -0.5474 H 0 0 0 0 0 0 1.4612 -2.0315 -0.9467 H 0 0 0 0 0 0 3.3923 -1.4765 1.3440 H 0 0 0 0 0 0 1.7765 -1.9972 1.4625 H 0 0 0 0 0 0 3.2249 1.0711 -0.3229 H 0 0 0 0 0 0 2.6421 2.0401 0.9890 H 0 0 0 0 0 0 4.8270 1.9034 1.5424 H 0 0 0 0 0 0 4.1140 0.6850 2.5853 H 0 0 0 0 0 0 6.9478 0.7622 1.7097 H 0 0 0 0 0 0 6.2058 -0.5039 2.6873 H 0 0 0 0 0 0 6.7176 -2.1893 0.8941 H 0 0 0 0 0 0 7.4589 -0.9252 -0.0838 H 0 0 0 0 0 0 8.1945 -1.3993 1.4479 H 0 0 0 0 0 0 0.7993 0.1990 -0.6819 H 0 0 0 0 0 0 0.7753 2.4938 0.2117 H 0 0 0 0 0 0 0.0267 1.9554 1.7023 H 0 0 0 0 0 0 -1.1355 1.9003 -1.1155 H 0 0 0 0 0 0 -2.4903 0.8729 1.4119 H 0 0 0 0 0 0 -3.1131 0.8198 -0.2207 H 0 0 0 0 0 0 -1.2651 -0.6946 -0.9257 H 0 0 0 0 0 0 -2.5719 -1.6999 1.6279 H 0 0 0 0 0 0 -1.4423 -3.3068 -0.7087 H 0 0 0 0 0 0 -0.6890 -3.1512 0.8539 H 0 0 0 0 0 0 -2.5688 -4.2192 1.9790 H 0 0 0 0 0 0 -1.9188 -5.2701 0.7519 H 0 0 0 0 0 0 -4.4460 -5.1796 0.8047 H 0 0 0 0 0 0 -4.8703 -2.9094 1.4019 H 0 0 0 0 0 0 -5.5560 -3.1378 -0.1756 H 0 0 0 0 0 0 -4.3516 -0.9867 0.2105 H 0 0 0 0 0 0 -3.1417 -2.5457 -2.1150 H 0 0 0 0 0 0 -4.7450 -1.8356 -2.0915 H 0 0 0 0 0 0 -3.3336 -0.8034 -2.0026 H 0 0 0 0 0 0 -3.3648 -5.7155 -1.0865 H 0 0 0 0 0 0 -2.0758 3.3963 1.3666 H 0 0 0 0 0 0 -4.0092 2.7842 -0.0461 H 0 0 0 0 0 0 -3.2043 3.3997 -1.4690 H 0 0 0 0 0 0 -4.1502 4.9962 0.9603 H 0 0 0 0 0 0 -4.8736 5.0087 -0.6294 H 0 0 0 0 0 0 -2.8417 6.0369 -1.6011 H 0 0 0 0 0 0 -3.4260 7.0132 -0.2731 H 0 0 0 0 0 0 -0.9519 6.6929 -0.1420 H 0 0 0 0 0 0 -1.7547 6.0250 1.2580 H 0 0 0 0 0 0 -0.0574 4.4813 0.4467 H 0 0 0 0 0 0 -0.7385 4.4580 -1.1622 H 0 0 0 0 0 0 0.1015 -1.5142 0.8937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 56 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 58 1 0 0 0 18 59 1 0 0 0 19 20 1 0 0 0 19 60 1 0 0 0 19 61 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 20 62 1 0 0 0 21 22 1 0 0 0 21 63 1 0 0 0 21 64 1 0 0 0 22 23 1 0 0 0 22 65 1 0 0 0 23 66 1 0 0 0 23 67 1 0 0 0 23 68 1 0 0 0 24 69 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 25 70 1 0 0 0 26 27 1 0 0 0 26 71 1 0 0 0 26 72 1 0 0 0 27 28 1 0 0 0 27 73 1 0 0 0 27 74 1 0 0 0 28 29 1 0 0 0 28 75 1 0 0 0 28 76 1 0 0 0 29 30 1 0 0 0 29 77 1 0 0 0 29 78 1 0 0 0 30 79 1 0 0 0 30 80 1 0 0 0 31 81 1 0 0 0 M END > ZINC03815476 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 12_R_6_31_13_50 > 14_R_25_13_15_53 > 16_R_31_17_15_56 > 17_R_16_22_18_57 > 20_S_24_21_19_62 > 22_S_17_21_23_65 > 25_ANS_14_26_30_70 > 31.9612 > 5.55797e-05 > 1 $$$$ ZINC01530690 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -1.2700 3.2172 1.2210 C 0 0 0 0 0 0 -1.6886 2.6691 -0.1521 C 0 0 0 0 0 0 -2.2188 1.2360 -0.1001 C 0 0 0 0 0 0 -1.4087 0.1430 -0.0481 C 0 0 0 0 0 0 -1.9336 -1.2366 0.0416 C 0 0 0 0 0 0 -2.8209 -1.6139 1.0748 C 0 0 0 0 0 0 -3.3088 -2.9325 1.1547 C 0 0 0 0 0 0 -2.9075 -3.8905 0.2049 C 0 0 0 0 0 0 -2.0168 -3.5280 -0.8230 C 0 0 0 0 0 0 -1.5309 -2.2081 -0.9014 C 0 0 0 0 0 0 0.0587 0.2761 -0.0391 C 0 0 0 0 0 0 0.7640 0.6085 -1.2139 C 0 0 0 0 0 0 2.1690 0.7042 -1.2041 C 0 0 0 0 0 0 2.8948 0.4525 -0.0121 C 0 0 0 0 0 0 2.1844 0.1057 1.1546 C 0 0 0 0 0 0 0.7804 0.0109 1.1411 C 0 0 0 0 0 0 4.2672 0.5165 0.0926 O 0 0 0 0 0 0 5.0161 0.8348 -1.0710 C 0 0 0 0 0 0 6.4933 0.7996 -0.6487 C 0 0 0 0 0 0 6.9171 -1.6496 -0.7595 C 0 0 0 0 0 0 8.0245 -0.2836 0.9589 C 0 0 0 0 0 0 -3.6922 1.1314 -0.1782 C 0 0 0 0 0 0 -4.3029 0.4534 -1.2570 C 0 0 0 0 0 0 -5.7053 0.3551 -1.3416 C 0 0 0 0 0 0 -6.5128 0.9411 -0.3491 C 0 0 0 0 0 0 -5.9152 1.6249 0.7262 C 0 0 0 0 0 0 -4.5124 1.7206 0.8092 C 0 0 0 0 0 0 6.8261 -0.4430 0.0999 N 0 3 0 0 0 0 -0.8799 4.2308 1.1270 H 0 0 0 0 0 0 -2.1072 3.2555 1.9161 H 0 0 0 0 0 0 -0.4901 2.6059 1.6743 H 0 0 0 0 0 0 -0.8299 2.7188 -0.8191 H 0 0 0 0 0 0 -2.4360 3.3173 -0.6126 H 0 0 0 0 0 0 -3.1388 -0.8855 1.8068 H 0 0 0 0 0 0 -3.9954 -3.2064 1.9428 H 0 0 0 0 0 0 -3.2857 -4.9012 0.2639 H 0 0 0 0 0 0 -1.7107 -4.2622 -1.5539 H 0 0 0 0 0 0 -0.8516 -1.9391 -1.6966 H 0 0 0 0 0 0 0.2168 0.7966 -2.1271 H 0 0 0 0 0 0 2.6520 0.9744 -2.1303 H 0 0 0 0 0 0 2.7132 -0.0917 2.0754 H 0 0 0 0 0 0 0.2488 -0.2626 2.0420 H 0 0 0 0 0 0 4.8226 0.1128 -1.8659 H 0 0 0 0 0 0 4.7550 1.8267 -1.4446 H 0 0 0 0 0 0 7.1485 0.9235 -1.5128 H 0 0 0 0 0 0 6.6684 1.6633 -0.0043 H 0 0 0 0 0 0 7.7197 -1.5543 -1.4931 H 0 0 0 0 0 0 7.1172 -2.5391 -0.1594 H 0 0 0 0 0 0 5.9860 -1.8324 -1.2967 H 0 0 0 0 0 0 7.8990 0.5438 1.6595 H 0 0 0 0 0 0 8.2053 -1.1825 1.5508 H 0 0 0 0 0 0 8.9168 -0.0878 0.3614 H 0 0 0 0 0 0 -3.6922 -0.0016 -2.0230 H 0 0 0 0 0 0 -6.1611 -0.1710 -2.1679 H 0 0 0 0 0 0 -7.5890 0.8664 -0.4128 H 0 0 0 0 0 0 -6.5337 2.0759 1.4888 H 0 0 0 0 0 0 -4.0711 2.2431 1.6433 H 0 0 0 0 0 0 6.0412 -0.5882 0.7274 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 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 28 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 28 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 28 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 M CHG 1 28 1 M END > ZINC01530690 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 64.2259 > 8.62287e-05 > 1 $$$$ ZINC01530090 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -0.9790 3.4140 1.3906 C 0 0 0 0 0 0 -1.4047 2.9570 -0.0133 C 0 0 0 0 0 0 -1.9893 1.5446 -0.0427 C 0 0 0 0 0 0 -1.2213 0.4205 -0.0439 C 0 0 0 0 0 0 -1.7960 -0.9426 -0.0319 C 0 0 0 0 0 0 -2.7266 -1.3372 0.9562 C 0 0 0 0 0 0 -3.2600 -2.6406 0.9615 C 0 0 0 0 0 0 -2.8576 -3.5675 -0.0191 C 0 0 0 0 0 0 -1.9250 -3.1886 -1.0011 C 0 0 0 0 0 0 -1.3967 -1.8835 -1.0064 C 0 0 0 0 0 0 -3.3619 -4.8332 -0.0271 O 0 0 0 0 0 0 0.2501 0.4970 -0.0193 C 0 0 0 0 0 0 0.9755 0.8607 -1.1723 C 0 0 0 0 0 0 2.3834 0.8921 -1.1538 C 0 0 0 0 0 0 3.0912 0.5426 0.0241 C 0 0 0 0 0 0 2.3601 0.1703 1.1700 C 0 0 0 0 0 0 0.9532 0.1399 1.1480 C 0 0 0 0 0 0 4.4647 0.5328 0.1333 O 0 0 0 0 0 0 5.2328 0.8405 -1.0206 C 0 0 0 0 0 0 6.7042 0.6776 -0.6081 C 0 0 0 0 0 0 6.9435 -1.7892 -0.8300 C 0 0 0 0 0 0 8.1559 -0.5873 0.9392 C 0 0 0 0 0 0 -3.4646 1.5008 -0.1384 C 0 0 0 0 0 0 -4.0891 0.9034 -1.2564 C 0 0 0 0 0 0 -5.4932 0.8613 -1.3570 C 0 0 0 0 0 0 -6.2884 1.4241 -0.3413 C 0 0 0 0 0 0 -5.6769 2.0285 0.7730 C 0 0 0 0 0 0 -4.2723 2.0679 0.8719 C 0 0 0 0 0 0 6.9458 -0.6186 0.0824 N 0 3 0 0 0 0 -0.5499 4.4156 1.3544 H 0 0 0 0 0 0 -1.8208 3.4471 2.0805 H 0 0 0 0 0 0 -0.2270 2.7501 1.8160 H 0 0 0 0 0 0 -0.5383 3.0096 -0.6699 H 0 0 0 0 0 0 -2.1224 3.6574 -0.4439 H 0 0 0 0 0 0 -3.0421 -0.6333 1.7125 H 0 0 0 0 0 0 -3.9761 -2.9150 1.7219 H 0 0 0 0 0 0 -1.6188 -3.9005 -1.7537 H 0 0 0 0 0 0 -0.6854 -1.6049 -1.7692 H 0 0 0 0 0 0 -4.0332 -4.9825 0.6210 H 0 0 0 0 0 0 0.4423 1.1204 -2.0762 H 0 0 0 0 0 0 2.8827 1.1893 -2.0630 H 0 0 0 0 0 0 2.8751 -0.0993 2.0802 H 0 0 0 0 0 0 0.4059 -0.1571 2.0317 H 0 0 0 0 0 0 4.9851 0.1680 -1.8434 H 0 0 0 0 0 0 5.0449 1.8633 -1.3523 H 0 0 0 0 0 0 7.3648 0.7910 -1.4696 H 0 0 0 0 0 0 6.9444 1.4964 0.0729 H 0 0 0 0 0 0 7.0798 -2.7169 -0.2713 H 0 0 0 0 0 0 5.9991 -1.8790 -1.3677 H 0 0 0 0 0 0 7.7477 -1.7209 -1.5649 H 0 0 0 0 0 0 8.0952 0.2151 1.6765 H 0 0 0 0 0 0 8.2711 -1.5227 1.4896 H 0 0 0 0 0 0 9.0581 -0.4323 0.3447 H 0 0 0 0 0 0 -3.4882 0.4676 -2.0412 H 0 0 0 0 0 0 -5.9598 0.3972 -2.2139 H 0 0 0 0 0 0 -7.3660 1.3936 -0.4179 H 0 0 0 0 0 0 -6.2860 2.4627 1.5527 H 0 0 0 0 0 0 -3.8206 2.5303 1.7354 H 0 0 0 0 0 0 6.1547 -0.7331 0.7083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 29 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 29 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 29 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 M CHG 1 29 1 M END > ZINC01530090 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 56.5769 > 6.74457e-05 > 1 $$$$ ZINC01585847 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 4.7020 1.7437 -1.1306 C 0 0 0 0 0 0 4.0580 1.3303 0.2003 C 0 0 0 0 0 0 2.5353 1.2177 0.1040 C 0 0 0 0 0 0 1.8632 0.0353 0.1638 C 0 0 0 0 0 0 0.3873 -0.0455 0.1123 C 0 0 0 0 0 0 -0.4205 0.6843 1.0105 C 0 0 0 0 0 0 -1.8246 0.6054 0.9455 C 0 0 0 0 0 0 -2.4505 -0.2207 -0.0213 C 0 0 0 0 0 0 -1.6413 -0.9599 -0.9066 C 0 0 0 0 0 0 -0.2380 -0.8760 -0.8403 C 0 0 0 0 0 0 -3.8141 -0.3601 -0.1611 O 0 0 0 0 0 0 -4.6570 0.3977 0.6942 C 0 0 0 0 0 0 -6.0976 0.0462 0.2910 C 0 0 0 0 0 0 -6.3804 -2.1005 1.5159 C 0 0 0 0 0 0 -7.4455 -1.7834 -0.6775 C 0 0 0 0 0 0 2.5774 -1.2455 0.3008 C 0 0 0 0 0 0 2.5031 -1.9758 1.5057 C 0 0 0 0 0 0 3.1711 -3.2099 1.6309 C 0 0 0 0 0 0 3.9086 -3.7270 0.5482 C 0 0 0 0 0 0 3.9735 -3.0094 -0.6624 C 0 0 0 0 0 0 3.3076 -1.7757 -0.7847 C 0 0 0 0 0 0 4.6752 -3.5002 -1.7229 O 0 0 0 0 0 0 1.8493 2.5081 -0.1161 C 0 0 0 0 0 0 1.1224 2.7400 -1.3048 C 0 0 0 0 0 0 0.4773 3.9734 -1.5201 C 0 0 0 0 0 0 0.5578 4.9886 -0.5481 C 0 0 0 0 0 0 1.2858 4.7690 0.6368 C 0 0 0 0 0 0 1.9306 3.5349 0.8498 C 0 0 0 0 0 0 -6.3025 -1.4249 0.1968 N 0 3 0 0 0 0 5.7866 1.8004 -1.0351 H 0 0 0 0 0 0 4.4772 1.0247 -1.9185 H 0 0 0 0 0 0 4.3497 2.7221 -1.4591 H 0 0 0 0 0 0 4.3153 2.0542 0.9734 H 0 0 0 0 0 0 4.5105 0.3957 0.5291 H 0 0 0 0 0 0 0.0446 1.3214 1.7496 H 0 0 0 0 0 0 -2.3842 1.1992 1.6514 H 0 0 0 0 0 0 -2.0924 -1.5961 -1.6537 H 0 0 0 0 0 0 0.3652 -1.4473 -1.5323 H 0 0 0 0 0 0 -4.4738 0.1458 1.7398 H 0 0 0 0 0 0 -4.4821 1.4680 0.5687 H 0 0 0 0 0 0 -6.8157 0.4990 0.9770 H 0 0 0 0 0 0 -6.2809 0.4964 -0.6866 H 0 0 0 0 0 0 -5.4799 -1.9330 2.1077 H 0 0 0 0 0 0 -7.2368 -1.7466 2.0927 H 0 0 0 0 0 0 -6.4835 -3.1802 1.3932 H 0 0 0 0 0 0 -7.3210 -1.3661 -1.6783 H 0 0 0 0 0 0 -7.5303 -2.8659 -0.7879 H 0 0 0 0 0 0 -8.3873 -1.4107 -0.2707 H 0 0 0 0 0 0 1.9389 -1.5835 2.3394 H 0 0 0 0 0 0 3.1196 -3.7601 2.5591 H 0 0 0 0 0 0 4.4167 -4.6741 0.6570 H 0 0 0 0 0 0 3.3623 -1.2300 -1.7155 H 0 0 0 0 0 0 5.1568 -4.2912 -1.5349 H 0 0 0 0 0 0 1.0655 1.9674 -2.0579 H 0 0 0 0 0 0 -0.0703 4.1434 -2.4356 H 0 0 0 0 0 0 0.0714 5.9390 -0.7156 H 0 0 0 0 0 0 1.3577 5.5505 1.3796 H 0 0 0 0 0 0 2.4907 3.3778 1.7601 H 0 0 0 0 0 0 -5.4683 -1.7753 -0.2638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 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 29 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 29 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 29 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 M CHG 1 29 1 M END > ZINC01585847 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 57.4108 > 6.75177e-05 > 1 $$$$ ZINC01530602 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 7.4259 2.0197 0.8292 C 0 0 0 0 0 0 6.3849 1.3966 -0.1188 C 0 0 0 0 0 0 7.5903 -0.7509 -0.6263 C 0 0 0 0 0 0 7.8972 -0.4063 -2.0929 C 0 0 0 0 0 0 5.8972 -0.6973 1.1807 C 0 0 0 0 0 0 4.4227 -0.3854 1.4791 C 0 0 0 0 0 0 3.7112 -0.6622 0.2815 O 0 0 0 0 0 0 2.3449 -0.4838 0.2796 C 0 0 0 0 0 0 1.6634 -0.8011 -0.9124 C 0 0 0 0 0 0 0.2669 -0.6522 -1.0053 C 0 0 0 0 0 0 -0.4782 -0.1912 0.1002 C 0 0 0 0 0 0 0.2011 0.1432 1.2891 C 0 0 0 0 0 0 1.5983 -0.0041 1.3851 C 0 0 0 0 0 0 -1.9410 -0.0146 0.0141 C 0 0 0 0 0 0 -2.7658 -1.0800 -0.1718 C 0 0 0 0 0 0 -4.2293 -0.9867 -0.3479 C 0 0 0 0 0 0 -5.0803 -1.8036 0.4287 C 0 0 0 0 0 0 -6.4788 -1.7325 0.2759 C 0 0 0 0 0 0 -7.0406 -0.8445 -0.6605 C 0 0 0 0 0 0 -6.2021 -0.0314 -1.4458 C 0 0 0 0 0 0 -4.8040 -0.1056 -1.2925 C 0 0 0 0 0 0 -2.1152 -2.6840 -0.2742 Cl 0 0 0 0 0 0 -2.4412 1.3682 0.1693 C 0 0 0 0 0 0 -1.9365 2.3972 -0.6565 C 0 0 0 0 0 0 -2.3986 3.7203 -0.5158 C 0 0 0 0 0 0 -3.3673 4.0281 0.4579 C 0 0 0 0 0 0 -3.8708 3.0120 1.2915 C 0 0 0 0 0 0 -3.4070 1.6899 1.1500 C 0 0 0 0 0 0 6.3551 -0.0974 -0.1063 N 0 3 0 0 0 0 7.3910 3.1082 0.7622 H 0 0 0 0 0 0 7.2461 1.7652 1.8736 H 0 0 0 0 0 0 8.4448 1.7247 0.5778 H 0 0 0 0 0 0 6.5661 1.7522 -1.1334 H 0 0 0 0 0 0 5.3972 1.7871 0.1276 H 0 0 0 0 0 0 8.4470 -0.5130 0.0059 H 0 0 0 0 0 0 7.4702 -1.8342 -0.5675 H 0 0 0 0 0 0 7.0465 -0.6073 -2.7454 H 0 0 0 0 0 0 8.1920 0.6352 -2.2239 H 0 0 0 0 0 0 8.7297 -1.0108 -2.4567 H 0 0 0 0 0 0 6.5345 -0.3974 2.0131 H 0 0 0 0 0 0 5.9841 -1.7833 1.1156 H 0 0 0 0 0 0 4.2964 0.6568 1.7762 H 0 0 0 0 0 0 4.0665 -1.0123 2.2988 H 0 0 0 0 0 0 2.2085 -1.1699 -1.7688 H 0 0 0 0 0 0 -0.2395 -0.9030 -1.9270 H 0 0 0 0 0 0 -0.3596 0.5117 2.1371 H 0 0 0 0 0 0 2.0581 0.2596 2.3249 H 0 0 0 0 0 0 -4.6604 -2.4897 1.1502 H 0 0 0 0 0 0 -7.1210 -2.3607 0.8764 H 0 0 0 0 0 0 -8.1136 -0.7894 -0.7785 H 0 0 0 0 0 0 -6.6313 0.6492 -2.1670 H 0 0 0 0 0 0 -4.1719 0.5226 -1.9031 H 0 0 0 0 0 0 -1.1958 2.1711 -1.4096 H 0 0 0 0 0 0 -2.0136 4.4997 -1.1575 H 0 0 0 0 0 0 -3.7267 5.0419 0.5642 H 0 0 0 0 0 0 -4.6169 3.2449 2.0377 H 0 0 0 0 0 0 -3.8046 0.9184 1.7940 H 0 0 0 0 0 0 5.6199 -0.3536 -0.7571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 29 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 M CHG 1 29 1 M END > ZINC01530602 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 69.2194 > 6.84939e-05 > 1 $$$$ ZINC01531019 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 6.8184 1.6948 1.6445 C 0 0 0 0 0 0 8.0392 1.1080 -0.4072 C 0 0 0 0 0 0 6.4171 -0.4972 0.5383 C 0 0 0 0 0 0 4.9164 -0.6698 0.8210 C 0 0 0 0 0 0 4.2395 0.0980 -0.1631 O 0 0 0 0 0 0 2.8620 0.1204 -0.1381 C 0 0 0 0 0 0 2.2196 0.8815 -1.1345 C 0 0 0 0 0 0 0.8154 0.9618 -1.1867 C 0 0 0 0 0 0 0.0210 0.2769 -0.2442 C 0 0 0 0 0 0 0.6624 -0.4765 0.7626 C 0 0 0 0 0 0 2.0668 -0.5618 0.8164 C 0 0 0 0 0 0 -1.4538 0.3739 -0.3133 C 0 0 0 0 0 0 -2.2633 -0.7205 -0.3381 C 0 0 0 0 0 0 -3.7889 -0.6344 -0.3746 C 0 0 0 0 0 0 -4.4145 -0.3138 0.9909 C 0 0 0 0 0 0 -6.1883 -0.2654 0.8480 Cl 0 0 0 0 0 0 -1.7361 -2.1001 -0.3978 C 0 0 0 0 0 0 -0.9402 -2.5120 -1.4900 C 0 0 0 0 0 0 -0.4434 -3.8280 -1.5592 C 0 0 0 0 0 0 -0.7436 -4.7478 -0.5370 C 0 0 0 0 0 0 -1.5423 -4.3497 0.5515 C 0 0 0 0 0 0 -2.0381 -3.0330 0.6186 C 0 0 0 0 0 0 -2.0119 1.7379 -0.3208 C 0 0 0 0 0 0 -2.5779 2.2814 -1.4948 C 0 0 0 0 0 0 -3.0886 3.5938 -1.4981 C 0 0 0 0 0 0 -3.0245 4.3772 -0.3301 C 0 0 0 0 0 0 -2.4438 3.8492 0.8387 C 0 0 0 0 0 0 -1.9335 2.5363 0.8404 C 0 0 0 0 0 0 6.7884 0.9343 0.3704 N 0 3 0 0 0 0 7.0500 2.7460 1.4636 H 0 0 0 0 0 0 5.8545 1.6656 2.1537 H 0 0 0 0 0 0 7.5743 1.2987 2.3251 H 0 0 0 0 0 0 7.9628 0.6321 -1.3865 H 0 0 0 0 0 0 8.2514 2.1648 -0.5781 H 0 0 0 0 0 0 8.8934 0.6724 0.1143 H 0 0 0 0 0 0 7.0171 -0.9683 1.3189 H 0 0 0 0 0 0 6.6383 -1.0351 -0.3856 H 0 0 0 0 0 0 4.6677 -0.3196 1.8240 H 0 0 0 0 0 0 4.6399 -1.7237 0.7529 H 0 0 0 0 0 0 2.8018 1.4101 -1.8748 H 0 0 0 0 0 0 0.3428 1.5506 -1.9605 H 0 0 0 0 0 0 0.0688 -1.0033 1.4963 H 0 0 0 0 0 0 2.4938 -1.1645 1.6029 H 0 0 0 0 0 0 -4.0972 0.1297 -1.0862 H 0 0 0 0 0 0 -4.1971 -1.5649 -0.7723 H 0 0 0 0 0 0 -4.1676 -1.0629 1.7415 H 0 0 0 0 0 0 -4.0912 0.6580 1.3640 H 0 0 0 0 0 0 -0.7127 -1.8140 -2.2828 H 0 0 0 0 0 0 0.1592 -4.1342 -2.4020 H 0 0 0 0 0 0 -0.3715 -5.7610 -0.5929 H 0 0 0 0 0 0 -1.7829 -5.0576 1.3319 H 0 0 0 0 0 0 -2.6526 -2.7456 1.4578 H 0 0 0 0 0 0 -2.6298 1.6864 -2.3953 H 0 0 0 0 0 0 -3.5327 3.9989 -2.3962 H 0 0 0 0 0 0 -3.4205 5.3830 -0.3316 H 0 0 0 0 0 0 -2.3922 4.4518 1.7342 H 0 0 0 0 0 0 -1.4871 2.1379 1.7397 H 0 0 0 0 0 0 6.0435 1.3334 -0.1923 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 29 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 M CHG 1 29 1 M END > ZINC01531019 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 62.4668 > 4.57899e-05 > 1 $$$$ ZINC03815478 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 5.2458 -1.2367 -1.0775 C 0 0 0 0 0 0 4.2134 -0.3342 -0.4720 C 0 0 0 0 0 0 4.2961 1.0878 -0.3066 C 0 0 0 0 0 0 5.2695 2.0670 -0.6172 C 0 0 0 0 0 0 5.0542 3.4306 -0.3305 C 0 0 0 0 0 0 3.8531 3.8417 0.2765 C 0 0 0 0 0 0 2.8699 2.8937 0.5998 C 0 0 0 0 0 0 3.0915 1.5331 0.3127 C 0 0 0 0 0 0 2.3097 0.4047 0.5191 N 0 0 0 0 0 0 2.9954 -0.7096 0.0355 C 0 0 0 0 0 0 2.4105 -2.0415 0.1060 C 0 0 0 0 0 0 2.6939 -2.8879 1.1975 C 0 0 0 0 0 0 2.1186 -4.1716 1.2742 C 0 0 0 0 0 0 1.2542 -4.6151 0.2539 C 0 0 0 0 0 0 0.9749 -3.7789 -0.8427 C 0 0 0 0 0 0 1.5552 -2.4982 -0.9176 C 0 0 0 0 0 0 0.6828 -5.8505 0.3169 O 0 0 0 0 0 0 0.9926 0.4030 1.1380 C 0 0 0 0 0 0 -0.1137 0.6745 0.1074 C 0 0 0 0 0 0 -1.5176 0.6298 0.7251 C 0 0 0 0 0 0 -2.6191 0.8832 -0.3145 C 0 0 0 0 0 0 -4.0282 0.8194 0.2926 C 0 0 0 0 0 0 -5.1278 1.0656 -0.7568 C 0 0 0 0 0 0 -7.5557 1.5400 -1.0833 C 0 0 0 0 0 0 -8.7305 0.5599 -0.9585 C 0 0 0 0 0 0 -8.4540 -0.2113 0.3284 C 0 0 0 0 0 0 -6.9292 -0.2440 0.3865 C 0 0 0 0 0 0 3.6294 5.1543 0.5557 O 0 0 0 0 0 0 -6.4901 1.0595 -0.1656 N 0 3 0 0 0 0 5.9008 -1.6513 -0.3111 H 0 0 0 0 0 0 4.7854 -2.0724 -1.6053 H 0 0 0 0 0 0 5.8705 -0.7037 -1.7943 H 0 0 0 0 0 0 6.1932 1.7592 -1.0833 H 0 0 0 0 0 0 5.8212 4.1488 -0.5838 H 0 0 0 0 0 0 1.9523 3.2123 1.0673 H 0 0 0 0 0 0 3.3557 -2.5470 1.9807 H 0 0 0 0 0 0 2.3468 -4.8033 2.1200 H 0 0 0 0 0 0 0.3207 -4.1238 -1.6300 H 0 0 0 0 0 0 1.3451 -1.8616 -1.7642 H 0 0 0 0 0 0 1.0171 -6.3905 1.0169 H 0 0 0 0 0 0 0.9776 1.1590 1.9240 H 0 0 0 0 0 0 0.8300 -0.5530 1.6367 H 0 0 0 0 0 0 -0.0468 -0.0612 -0.6947 H 0 0 0 0 0 0 0.0558 1.6480 -0.3556 H 0 0 0 0 0 0 -1.5830 1.3707 1.5236 H 0 0 0 0 0 0 -1.6698 -0.3442 1.1933 H 0 0 0 0 0 0 -2.5299 0.1469 -1.1153 H 0 0 0 0 0 0 -2.4575 1.8591 -0.7760 H 0 0 0 0 0 0 -4.1607 -0.1580 0.7590 H 0 0 0 0 0 0 -4.1031 1.5584 1.0923 H 0 0 0 0 0 0 -4.9539 2.0367 -1.2247 H 0 0 0 0 0 0 -5.0649 0.3224 -1.5545 H 0 0 0 0 0 0 -7.8559 2.5454 -0.7828 H 0 0 0 0 0 0 -7.2193 1.5994 -2.1206 H 0 0 0 0 0 0 -9.7005 1.0604 -0.9493 H 0 0 0 0 0 0 -8.7293 -0.1286 -1.8060 H 0 0 0 0 0 0 -8.8553 0.3319 1.1861 H 0 0 0 0 0 0 -8.9005 -1.2075 0.3297 H 0 0 0 0 0 0 -6.5611 -1.0603 -0.2390 H 0 0 0 0 0 0 -6.5571 -0.4079 1.3993 H 0 0 0 0 0 0 4.3591 5.7166 0.3437 H 0 0 0 0 0 0 -6.4824 1.7112 0.6079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 29 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 29 1 0 0 0 27 59 1 0 0 0 27 60 1 0 0 0 28 61 1 0 0 0 29 62 1 0 0 0 M CHG 1 29 1 M END > ZINC03815478 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 48.5784 > 9.17262e-05 > 1 $$$$ ZINC01914469 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.9198 -1.4157 -1.1826 C 0 0 0 0 0 0 4.0448 -0.4072 -0.5012 C 0 0 0 0 0 0 4.3361 0.9776 -0.2675 C 0 0 0 0 0 0 5.4325 1.8219 -0.5599 C 0 0 0 0 0 0 5.4260 3.1817 -0.1968 C 0 0 0 0 0 0 4.3164 3.7346 0.4706 C 0 0 0 0 0 0 3.2105 2.9202 0.7746 C 0 0 0 0 0 0 3.2245 1.5585 0.4114 C 0 0 0 0 0 0 2.2912 0.5445 0.5819 N 0 0 0 0 0 0 2.8007 -0.6317 0.0297 C 0 0 0 0 0 0 2.0325 -1.8696 0.0524 C 0 0 0 0 0 0 2.0204 -2.6835 1.2042 C 0 0 0 0 0 0 1.2641 -3.8717 1.2320 C 0 0 0 0 0 0 0.5132 -4.2517 0.1023 C 0 0 0 0 0 0 0.5302 -3.4507 -1.0543 C 0 0 0 0 0 0 1.2929 -2.2673 -1.0802 C 0 0 0 0 0 0 -0.2330 -5.3918 0.1176 O 0 0 0 0 0 0 0.9920 0.6916 1.2223 C 0 0 0 0 0 0 -0.1162 0.9516 0.1899 C 0 0 0 0 0 0 -1.5212 0.9229 0.8069 C 0 0 0 0 0 0 -2.6219 1.0923 -0.2509 C 0 0 0 0 0 0 -4.0345 0.9753 0.3404 C 0 0 0 0 0 0 -5.1288 1.1031 -0.7356 C 0 0 0 0 0 0 -7.5772 1.3878 -1.1222 C 0 0 0 0 0 0 -8.6795 0.3283 -0.9861 C 0 0 0 0 0 0 -8.3753 -0.3772 0.3318 C 0 0 0 0 0 0 -6.8537 -0.2956 0.4197 C 0 0 0 0 0 0 6.5057 3.9534 -0.5001 O 0 0 0 0 0 0 -6.4988 1.0177 -0.1689 N 0 3 0 0 0 0 5.4134 -2.0604 -0.4552 H 0 0 0 0 0 0 5.6963 -0.9352 -1.7780 H 0 0 0 0 0 0 4.3438 -2.0543 -1.8525 H 0 0 0 0 0 0 6.2920 1.4153 -1.0708 H 0 0 0 0 0 0 4.3044 4.7778 0.7526 H 0 0 0 0 0 0 2.3591 3.3399 1.2855 H 0 0 0 0 0 0 2.5952 -2.3908 2.0711 H 0 0 0 0 0 0 1.2669 -4.4790 2.1251 H 0 0 0 0 0 0 -0.0353 -3.7487 -1.9251 H 0 0 0 0 0 0 1.3095 -1.6574 -1.9715 H 0 0 0 0 0 0 -0.0472 -5.9580 0.8513 H 0 0 0 0 0 0 0.7799 -0.2102 1.7969 H 0 0 0 0 0 0 1.0404 1.5041 1.9476 H 0 0 0 0 0 0 0.0606 1.9110 -0.2986 H 0 0 0 0 0 0 -0.0588 0.1967 -0.5948 H 0 0 0 0 0 0 -1.6585 -0.0269 1.3265 H 0 0 0 0 0 0 -1.6031 1.7049 1.5634 H 0 0 0 0 0 0 -2.5013 2.0586 -0.7440 H 0 0 0 0 0 0 -2.4885 0.3347 -1.0254 H 0 0 0 0 0 0 -4.1163 0.0142 0.8503 H 0 0 0 0 0 0 -4.1660 1.7446 1.1032 H 0 0 0 0 0 0 -5.0156 2.0665 -1.2370 H 0 0 0 0 0 0 -4.9972 0.3380 -1.5037 H 0 0 0 0 0 0 -7.9567 2.3775 -0.8619 H 0 0 0 0 0 0 -7.2244 1.4381 -2.1546 H 0 0 0 0 0 0 -9.6836 0.7557 -1.0130 H 0 0 0 0 0 0 -8.6095 -0.3860 -1.8090 H 0 0 0 0 0 0 -8.8334 0.1632 1.1623 H 0 0 0 0 0 0 -8.7478 -1.4030 0.3592 H 0 0 0 0 0 0 -6.4139 -1.1030 -0.1699 H 0 0 0 0 0 0 -6.4926 -0.3981 1.4445 H 0 0 0 0 0 0 6.4500 4.8477 -0.1998 H 0 0 0 0 0 0 -6.5546 1.6935 0.5816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 29 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 29 1 0 0 0 27 59 1 0 0 0 27 60 1 0 0 0 28 61 1 0 0 0 29 62 1 0 0 0 M CHG 1 29 1 M END > ZINC01914469 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 53.1247 > 6.74876e-05 > 1 $$$$ ZINC03815475 3D Structure written by MMmdl. 79 82 0 0 1 0 999 V2000 -0.8219 2.5333 -1.2951 C 0 0 0 0 0 0 -1.3851 2.8296 0.1114 C 0 0 1 0 0 0 -2.0092 4.2392 0.1906 C 0 0 0 0 0 0 -3.3471 4.3257 -0.5577 C 0 0 1 0 0 0 -4.3287 3.2708 -0.0321 C 0 0 0 0 0 0 -3.7292 1.8567 -0.1074 C 0 0 0 0 0 0 -2.3789 1.7502 0.6445 C 0 0 1 0 0 0 -1.7962 0.3070 0.6264 C 0 0 2 0 0 0 -2.7016 -0.7518 1.3088 C 0 0 0 0 0 0 -2.0866 -2.1728 1.2586 C 0 0 2 0 0 0 -0.6887 -2.0580 1.9077 C 0 0 0 0 0 0 0.1567 -0.9762 1.2054 C 0 0 2 0 0 0 1.5207 -0.8923 1.7364 N 0 0 2 0 0 0 1.6078 -0.4275 3.1234 C 0 0 0 0 0 0 2.3508 -0.0697 0.8455 C 0 0 0 0 0 0 3.8600 -0.3011 1.0558 C 0 0 0 0 0 0 4.7303 0.4708 0.0465 C 0 0 1 0 0 0 6.2224 0.4390 0.4384 C 0 0 0 0 0 0 7.0787 1.1907 -0.5903 C 0 0 0 0 0 0 6.7948 0.6506 -1.9978 C 0 0 0 0 0 0 5.2848 0.6635 -2.2870 C 0 0 0 0 0 0 4.5839 -0.1272 -1.2801 N 0 0 1 0 0 0 -2.0959 -2.8270 -0.1625 C 0 0 2 0 0 0 -3.5282 -2.9464 -0.7433 C 0 0 0 0 0 0 -3.5562 -3.6209 -2.1241 C 0 0 0 0 0 0 -2.8984 -5.0041 -2.0827 C 0 0 0 0 0 0 -1.4647 -4.8951 -1.5534 C 0 0 0 0 0 0 -1.4270 -4.2249 -0.1707 C 0 0 0 0 0 0 -3.8988 5.6095 -0.3644 O 0 0 0 0 0 0 -0.5161 0.3091 1.3339 N 0 0 2 0 0 0 -1.6053 2.4263 -2.0440 H 0 0 0 0 0 0 -0.1574 3.3324 -1.6245 H 0 0 0 0 0 0 -0.2319 1.6164 -1.2984 H 0 0 0 0 0 0 -0.5238 2.8502 0.7804 H 0 0 0 0 0 0 -2.1663 4.4986 1.2387 H 0 0 0 0 0 0 -1.3126 4.9826 -0.1990 H 0 0 0 0 0 0 -3.1817 4.1802 -1.6262 H 0 0 0 0 0 0 -4.5874 3.4944 1.0042 H 0 0 0 0 0 0 -5.2605 3.3050 -0.5975 H 0 0 0 0 0 0 -3.6007 1.5629 -1.1493 H 0 0 0 0 0 0 -4.4616 1.1701 0.3125 H 0 0 0 0 0 0 -2.5820 1.9989 1.6878 H 0 0 0 0 0 0 -1.6284 0.0210 -0.4125 H 0 0 0 0 0 0 -3.6990 -0.7630 0.8800 H 0 0 0 0 0 0 -2.8587 -0.4682 2.3506 H 0 0 0 0 0 0 -2.6893 -2.8138 1.9031 H 0 0 0 0 0 0 -0.1612 -3.0099 1.9165 H 0 0 0 0 0 0 -0.8282 -1.8094 2.9590 H 0 0 0 0 0 0 0.2342 -1.2392 0.1489 H 0 0 0 0 0 0 1.2987 0.6140 3.2192 H 0 0 0 0 0 0 0.9926 -1.0295 3.7896 H 0 0 0 0 0 0 2.6259 -0.5072 3.5011 H 0 0 0 0 0 0 2.1009 0.9865 0.9586 H 0 0 0 0 0 0 2.1228 -0.3216 -0.1913 H 0 0 0 0 0 0 4.0827 -1.3679 1.0112 H 0 0 0 0 0 0 4.1384 0.0261 2.0565 H 0 0 0 0 0 0 4.3891 1.5076 0.0147 H 0 0 0 0 0 0 6.3595 0.8901 1.4221 H 0 0 0 0 0 0 6.5677 -0.5923 0.5249 H 0 0 0 0 0 0 8.1378 1.0957 -0.3498 H 0 0 0 0 0 0 6.8410 2.2545 -0.5533 H 0 0 0 0 0 0 7.1843 -0.3639 -2.0936 H 0 0 0 0 0 0 7.3206 1.2523 -2.7402 H 0 0 0 0 0 0 4.8984 1.6843 -2.2971 H 0 0 0 0 0 0 5.0888 0.2416 -3.2738 H 0 0 0 0 0 0 4.9544 -1.0673 -1.2660 H 0 0 0 0 0 0 -1.5258 -2.1963 -0.8445 H 0 0 0 0 0 0 -4.1607 -3.5056 -0.0526 H 0 0 0 0 0 0 -3.9849 -1.9649 -0.8568 H 0 0 0 0 0 0 -3.0394 -2.9908 -2.8495 H 0 0 0 0 0 0 -4.5856 -3.7104 -2.4729 H 0 0 0 0 0 0 -2.8969 -5.4483 -3.0788 H 0 0 0 0 0 0 -3.4790 -5.6722 -1.4451 H 0 0 0 0 0 0 -0.8572 -4.3206 -2.2542 H 0 0 0 0 0 0 -1.0133 -5.8864 -1.4974 H 0 0 0 0 0 0 -0.3806 -4.1547 0.1223 H 0 0 0 0 0 0 -1.9124 -4.8714 0.5616 H 0 0 0 0 0 0 -4.6695 5.6966 -0.9049 H 0 0 0 0 0 0 -0.6812 0.4830 2.3118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 16 56 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 58 1 0 0 0 18 59 1 0 0 0 19 20 1 0 0 0 19 60 1 0 0 0 19 61 1 0 0 0 20 21 1 0 0 0 20 62 1 0 0 0 20 63 1 0 0 0 21 22 1 0 0 0 21 64 1 0 0 0 21 65 1 0 0 0 22 66 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 67 1 0 0 0 24 25 1 0 0 0 24 68 1 0 0 0 24 69 1 0 0 0 25 26 1 0 0 0 25 70 1 0 0 0 25 71 1 0 0 0 26 27 1 0 0 0 26 72 1 0 0 0 26 73 1 0 0 0 27 28 1 0 0 0 27 74 1 0 0 0 27 75 1 0 0 0 28 76 1 0 0 0 28 77 1 0 0 0 29 78 1 0 0 0 30 79 1 0 0 0 M END > ZINC03815475 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_7_3_1_34 > 4_R_29_3_5_37 > 7_R_8_2_6_42 > 8_S_30_7_9_43 > 10_R_23_11_9_46 > 12_S_13_30_11_49 > 13_R_12_15_14 > 17_R_22_16_18_57 > 23_ANS_10_24_28_67 > 37.5933 > 8.79666e-05 > 1 $$$$ ZINC03815474 3D Structure written by MMmdl. 79 82 0 0 1 0 999 V2000 -3.3553 -0.8835 -2.6419 C 0 0 0 0 0 0 -2.2636 -0.0702 -1.9327 C 0 0 0 0 0 0 -2.2278 -0.2365 -0.4685 N 0 0 2 0 0 0 -2.9705 0.8247 0.2419 C 0 0 0 0 0 0 -4.4911 0.8044 0.0404 C 0 0 2 0 0 0 -5.2328 1.8516 0.8877 C 0 0 0 0 0 0 -6.7496 1.7524 0.6569 C 0 0 0 0 0 0 -7.2307 0.3156 0.9190 C 0 0 0 0 0 0 -6.4171 -0.7068 0.1059 C 0 0 0 0 0 0 -4.9861 -0.5332 0.3609 N 0 0 1 0 0 0 -0.8714 -0.3426 0.0848 C 0 0 1 0 0 0 -0.1124 -1.6244 -0.3158 C 0 0 0 0 0 0 1.2752 -1.7021 0.3604 C 0 0 2 0 0 0 2.0143 -0.3738 0.0758 C 0 0 0 0 0 0 1.1634 0.8622 0.4488 C 0 0 1 0 0 0 1.8573 2.2331 0.2095 C 0 0 2 0 0 0 2.2141 2.4742 -1.2790 C 0 0 0 0 0 0 2.7948 3.8779 -1.5130 C 0 0 0 0 0 0 4.0243 4.1386 -0.6310 C 0 0 1 0 0 0 3.7091 3.8710 0.8498 C 0 0 0 0 0 0 3.1130 2.4670 1.0986 C 0 0 1 0 0 0 2.8403 2.2793 2.6033 C 0 0 0 0 0 0 5.0963 3.3141 -1.0431 O 0 0 0 0 0 0 2.0919 -2.9553 -0.0772 C 0 0 2 0 0 0 1.3337 -4.2772 0.2039 C 0 0 0 0 0 0 2.1419 -5.5218 -0.1969 C 0 0 0 0 0 0 3.5070 -5.5483 0.4992 C 0 0 0 0 0 0 4.2865 -4.2644 0.1948 C 0 0 0 0 0 0 3.4862 -3.0150 0.5965 C 0 0 0 0 0 0 -0.0910 0.8277 -0.2959 N 0 0 1 0 0 0 -3.2576 -0.7884 -3.7233 H 0 0 0 0 0 0 -3.2678 -1.9424 -2.3978 H 0 0 0 0 0 0 -4.3626 -0.5656 -2.3848 H 0 0 0 0 0 0 -2.3547 0.9863 -2.1904 H 0 0 0 0 0 0 -1.3188 -0.3791 -2.3759 H 0 0 0 0 0 0 -2.5768 1.8049 -0.0327 H 0 0 0 0 0 0 -2.7908 0.7323 1.3142 H 0 0 0 0 0 0 -4.6974 1.0362 -1.0039 H 0 0 0 0 0 0 -5.0096 1.6982 1.9446 H 0 0 0 0 0 0 -4.8822 2.8536 0.6381 H 0 0 0 0 0 0 -6.9828 2.0346 -0.3702 H 0 0 0 0 0 0 -7.2779 2.4525 1.3043 H 0 0 0 0 0 0 -8.2909 0.2247 0.6804 H 0 0 0 0 0 0 -7.1342 0.0882 1.9817 H 0 0 0 0 0 0 -6.7255 -1.7191 0.3706 H 0 0 0 0 0 0 -6.6269 -0.5859 -0.9580 H 0 0 0 0 0 0 -4.4075 -1.1985 -0.1508 H 0 0 0 0 0 0 -0.9550 -0.3626 1.1740 H 0 0 0 0 0 0 -0.7289 -2.4700 -0.0131 H 0 0 0 0 0 0 0.0093 -1.7054 -1.3948 H 0 0 0 0 0 0 1.1125 -1.7632 1.4376 H 0 0 0 0 0 0 2.9345 -0.3340 0.6555 H 0 0 0 0 0 0 2.3079 -0.3411 -0.9732 H 0 0 0 0 0 0 0.9029 0.8012 1.5060 H 0 0 0 0 0 0 1.1291 2.9961 0.4919 H 0 0 0 0 0 0 2.9393 1.7334 -1.6151 H 0 0 0 0 0 0 1.3340 2.3539 -1.9097 H 0 0 0 0 0 0 3.0428 4.0118 -2.5663 H 0 0 0 0 0 0 2.0282 4.6205 -1.2865 H 0 0 0 0 0 0 4.3410 5.1764 -0.7474 H 0 0 0 0 0 0 4.6156 4.0043 1.4420 H 0 0 0 0 0 0 3.0054 4.6262 1.2026 H 0 0 0 0 0 0 3.8778 1.7441 0.8122 H 0 0 0 0 0 0 2.5934 1.2460 2.8455 H 0 0 0 0 0 0 3.7200 2.5351 3.1948 H 0 0 0 0 0 0 2.0186 2.9114 2.9414 H 0 0 0 0 0 0 5.3118 3.5165 -1.9407 H 0 0 0 0 0 0 2.2509 -2.8906 -1.1550 H 0 0 0 0 0 0 1.0766 -4.3359 1.2625 H 0 0 0 0 0 0 0.3931 -4.3084 -0.3442 H 0 0 0 0 0 0 2.2812 -5.5348 -1.2788 H 0 0 0 0 0 0 1.5813 -6.4237 0.0516 H 0 0 0 0 0 0 4.0771 -6.4190 0.1727 H 0 0 0 0 0 0 3.3711 -5.6523 1.5766 H 0 0 0 0 0 0 4.5217 -4.2215 -0.8696 H 0 0 0 0 0 0 5.2421 -4.2774 0.7203 H 0 0 0 0 0 0 4.0844 -2.1455 0.3274 H 0 0 0 0 0 0 3.3724 -2.9888 1.6811 H 0 0 0 0 0 0 0.1326 0.7543 -1.2751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 54 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 56 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 58 1 0 0 0 18 59 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 19 60 1 0 0 0 20 21 1 0 0 0 20 61 1 0 0 0 20 62 1 0 0 0 21 22 1 0 0 0 21 63 1 0 0 0 22 64 1 0 0 0 22 65 1 0 0 0 22 66 1 0 0 0 23 67 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 68 1 0 0 0 25 26 1 0 0 0 25 69 1 0 0 0 25 70 1 0 0 0 26 27 1 0 0 0 26 71 1 0 0 0 26 72 1 0 0 0 27 28 1 0 0 0 27 73 1 0 0 0 27 74 1 0 0 0 28 29 1 0 0 0 28 75 1 0 0 0 28 76 1 0 0 0 29 77 1 0 0 0 29 78 1 0 0 0 30 79 1 0 0 0 M END > ZINC03815474 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_11_4_2 > 5_S_10_4_6_38 > 11_S_3_30_12_48 > 13_S_24_12_14_51 > 15_S_30_16_14_54 > 16_R_15_21_17_55 > 19_S_23_20_18_60 > 21_R_16_20_22_63 > 24_ANS_13_25_29_68 > 30.7343 > 5.35741e-05 > 1 $$$$ ZINC03815467 3D Structure written by MMmdl. 79 82 0 0 1 0 999 V2000 2.6095 -2.2410 -3.8034 C 0 0 0 0 0 0 1.9191 -1.7960 -2.5099 C 0 0 0 0 0 0 2.3521 -0.3809 -2.0807 C 0 0 0 0 0 0 1.8838 0.1061 -0.7700 N 0 0 2 0 0 0 2.3871 -0.6576 0.3793 C 0 0 0 0 0 0 3.9227 -0.7818 0.4819 C 0 0 2 0 0 0 4.3232 -1.4411 1.8173 C 0 0 0 0 0 0 5.8468 -1.4875 1.9931 C 0 0 0 0 0 0 6.4262 -0.0750 1.8495 C 0 0 0 0 0 0 6.0117 0.5437 0.5066 C 0 0 0 0 0 0 4.5550 0.5383 0.3452 N 0 0 2 0 0 0 0.4662 0.4711 -0.6593 C 0 0 1 0 0 0 -0.0493 1.4458 -1.7366 C 0 0 0 0 0 0 -1.5130 1.8588 -1.4723 C 0 0 1 0 0 0 -2.3162 0.5389 -1.3973 C 0 0 0 0 0 0 -1.7588 -0.4317 -0.3257 C 0 0 1 0 0 0 -2.5239 -1.7798 -0.2296 C 0 0 2 0 0 0 -4.0196 -1.5790 0.1125 C 0 0 0 0 0 0 -4.7803 -2.9102 0.2492 C 0 0 0 0 0 0 -4.1315 -3.8470 1.2789 C 0 0 1 0 0 0 -2.6437 -4.0547 0.9641 C 0 0 0 0 0 0 -1.8896 -2.7204 0.8274 C 0 0 0 0 0 0 -4.2631 -3.3017 2.5762 O 0 0 0 0 0 0 -1.7175 2.8090 -0.2475 C 0 0 2 0 0 0 -3.2000 3.2255 -0.0732 C 0 0 0 0 0 0 -3.4118 4.1877 1.1066 C 0 0 0 0 0 0 -2.5354 5.4374 0.9709 C 0 0 0 0 0 0 -1.0605 5.0426 0.8413 C 0 0 0 0 0 0 -0.8392 4.0821 -0.3383 C 0 0 0 0 0 0 -0.3668 -0.7233 -0.6651 N 0 0 2 0 0 0 2.2843 -3.2402 -4.0936 H 0 0 0 0 0 0 2.3767 -1.5633 -4.6251 H 0 0 0 0 0 0 3.6929 -2.2643 -3.6834 H 0 0 0 0 0 0 2.1437 -2.5177 -1.7257 H 0 0 0 0 0 0 0.8413 -1.8274 -2.6661 H 0 0 0 0 0 0 2.0662 0.3259 -2.8583 H 0 0 0 0 0 0 3.4414 -0.3425 -2.0915 H 0 0 0 0 0 0 1.9533 -1.6578 0.3794 H 0 0 0 0 0 0 2.0255 -0.1848 1.2934 H 0 0 0 0 0 0 4.2762 -1.4270 -0.3238 H 0 0 0 0 0 0 3.9172 -2.4523 1.8670 H 0 0 0 0 0 0 3.8813 -0.8933 2.6508 H 0 0 0 0 0 0 6.2843 -2.1434 1.2394 H 0 0 0 0 0 0 6.1048 -1.9071 2.9657 H 0 0 0 0 0 0 6.0824 0.5547 2.6712 H 0 0 0 0 0 0 7.5140 -0.1089 1.9218 H 0 0 0 0 0 0 6.3941 1.5623 0.4286 H 0 0 0 0 0 0 6.4726 -0.0177 -0.3077 H 0 0 0 0 0 0 4.1012 1.2036 0.9621 H 0 0 0 0 0 0 0.3405 0.9581 0.3088 H 0 0 0 0 0 0 0.6105 2.3068 -1.8241 H 0 0 0 0 0 0 -0.0113 0.9618 -2.7128 H 0 0 0 0 0 0 -1.8567 2.4009 -2.3539 H 0 0 0 0 0 0 -2.2783 0.0445 -2.3694 H 0 0 0 0 0 0 -3.3690 0.7518 -1.2379 H 0 0 0 0 0 0 -1.7927 0.0481 0.6535 H 0 0 0 0 0 0 -2.4657 -2.2727 -1.2020 H 0 0 0 0 0 0 -4.1084 -1.0106 1.0393 H 0 0 0 0 0 0 -4.5165 -0.9925 -0.6581 H 0 0 0 0 0 0 -4.7971 -3.4075 -0.7217 H 0 0 0 0 0 0 -5.8226 -2.7211 0.5078 H 0 0 0 0 0 0 -4.6415 -4.8118 1.2679 H 0 0 0 0 0 0 -2.5478 -4.6148 0.0331 H 0 0 0 0 0 0 -2.1798 -4.6683 1.7373 H 0 0 0 0 0 0 -0.8540 -2.9466 0.5764 H 0 0 0 0 0 0 -1.8686 -2.2191 1.7962 H 0 0 0 0 0 0 -5.1814 -3.1946 2.7722 H 0 0 0 0 0 0 -1.4241 2.2822 0.6601 H 0 0 0 0 0 0 -3.5622 3.6902 -0.9912 H 0 0 0 0 0 0 -3.8297 2.3550 0.1021 H 0 0 0 0 0 0 -3.1797 3.6764 2.0419 H 0 0 0 0 0 0 -4.4620 4.4760 1.1662 H 0 0 0 0 0 0 -2.6744 6.0882 1.8351 H 0 0 0 0 0 0 -2.8429 6.0124 0.0962 H 0 0 0 0 0 0 -0.7244 4.5699 1.7652 H 0 0 0 0 0 0 -0.4473 5.9352 0.7123 H 0 0 0 0 0 0 0.2182 3.8216 -0.3486 H 0 0 0 0 0 0 -1.0397 4.6026 -1.2758 H 0 0 0 0 0 0 0.0002 -1.3738 0.0096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 56 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 58 1 0 0 0 18 59 1 0 0 0 19 20 1 0 0 0 19 60 1 0 0 0 19 61 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 62 1 0 0 0 21 22 1 0 0 0 21 63 1 0 0 0 21 64 1 0 0 0 22 65 1 0 0 0 22 66 1 0 0 0 23 67 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 68 1 0 0 0 25 26 1 0 0 0 25 69 1 0 0 0 25 70 1 0 0 0 26 27 1 0 0 0 26 71 1 0 0 0 26 72 1 0 0 0 27 28 1 0 0 0 27 73 1 0 0 0 27 74 1 0 0 0 28 29 1 0 0 0 28 75 1 0 0 0 28 76 1 0 0 0 29 77 1 0 0 0 29 78 1 0 0 0 30 79 1 0 0 0 M END > ZINC03815467 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 4_R_12_5_3 > 6_S_11_5_7_40 > 12_S_4_30_13_50 > 14_R_24_13_15_53 > 16_S_30_17_15_56 > 17_ANS_16_18_22_57 > 20_ANR_19_21_23_62 > 24_ANS_14_25_29_68 > 32.8632 > 8.99482e-05 > 1 $$$$ ZINC03815464 3D Structure written by MMmdl. 82 85 0 0 1 0 999 V2000 3.4361 5.1970 0.4016 C 0 0 0 0 0 0 3.3382 3.6940 0.1193 C 0 0 0 0 0 0 2.0824 3.0625 0.7505 C 0 0 0 0 0 0 1.8852 1.6390 0.4359 N 0 0 1 0 0 0 2.9317 0.8241 1.0972 C 0 0 0 0 0 0 3.5794 -0.2042 0.1539 C 0 0 2 0 0 0 4.7262 -0.9949 0.8053 C 0 0 0 0 0 0 5.3418 -1.9769 -0.2046 C 0 0 0 0 0 0 5.7695 -1.2259 -1.4761 C 0 0 0 0 0 0 4.6091 -0.3969 -2.0543 C 0 0 0 0 0 0 4.0633 0.4963 -1.0310 N 0 0 1 0 0 0 0.5213 1.1707 0.7623 C 0 0 1 0 0 0 -0.6347 1.9177 0.0457 C 0 0 0 0 0 0 -2.0348 1.3258 0.3417 C 0 0 2 0 0 0 -1.9808 -0.1905 0.0665 C 0 0 0 0 0 0 -0.7995 -0.8572 0.7950 C 0 0 1 0 0 0 -0.6790 -2.3945 0.5922 C 0 0 2 0 0 0 -0.4822 -2.7856 -0.8935 C 0 0 0 0 0 0 -0.2476 -4.2942 -1.0676 C 0 0 0 0 0 0 -1.3877 -5.1204 -0.4543 C 0 0 1 0 0 0 -1.6330 -4.7247 1.0114 C 0 0 0 0 0 0 -1.8584 -3.2068 1.1998 C 0 0 1 0 0 0 -2.1095 -2.9002 2.6886 C 0 0 0 0 0 0 -2.5760 -4.9317 -1.1959 O 0 0 0 0 0 0 -3.1762 2.0375 -0.4488 C 0 0 2 0 0 0 -3.2193 3.5645 -0.1846 C 0 0 0 0 0 0 -4.3631 4.2667 -0.9339 C 0 0 0 0 0 0 -5.7204 3.6431 -0.5924 C 0 0 0 0 0 0 -5.7067 2.1411 -0.8950 C 0 0 0 0 0 0 -4.5694 1.4293 -0.1451 C 0 0 0 0 0 0 0.4323 -0.2215 0.3481 N 0 0 2 0 0 0 2.5703 5.7303 0.0082 H 0 0 0 0 0 0 3.4960 5.3940 1.4722 H 0 0 0 0 0 0 4.3260 5.6209 -0.0645 H 0 0 0 0 0 0 4.2510 3.2147 0.4707 H 0 0 0 0 0 0 3.3145 3.5344 -0.9594 H 0 0 0 0 0 0 1.2542 3.6542 0.3711 H 0 0 0 0 0 0 2.0873 3.2093 1.8318 H 0 0 0 0 0 0 3.7276 1.4505 1.4978 H 0 0 0 0 0 0 2.5268 0.3224 1.9775 H 0 0 0 0 0 0 2.8221 -0.9237 -0.1565 H 0 0 0 0 0 0 5.4930 -0.3065 1.1639 H 0 0 0 0 0 0 4.3619 -1.5381 1.6777 H 0 0 0 0 0 0 6.1960 -2.4902 0.2373 H 0 0 0 0 0 0 4.6108 -2.7439 -0.4622 H 0 0 0 0 0 0 6.6047 -0.5631 -1.2447 H 0 0 0 0 0 0 6.1343 -1.9304 -2.2243 H 0 0 0 0 0 0 4.9576 0.1823 -2.9105 H 0 0 0 0 0 0 3.8277 -1.0613 -2.4270 H 0 0 0 0 0 0 3.2728 1.0413 -1.3787 H 0 0 0 0 0 0 0.3704 1.2367 1.8422 H 0 0 0 0 0 0 -0.4532 1.9280 -1.0301 H 0 0 0 0 0 0 -0.6453 2.9516 0.3759 H 0 0 0 0 0 0 -2.2272 1.4589 1.4070 H 0 0 0 0 0 0 -1.9123 -0.3582 -1.0084 H 0 0 0 0 0 0 -2.8997 -0.6675 0.4013 H 0 0 0 0 0 0 -0.8897 -0.6628 1.8640 H 0 0 0 0 0 0 0.2189 -2.7089 1.1268 H 0 0 0 0 0 0 0.3596 -2.2437 -1.3253 H 0 0 0 0 0 0 -1.3576 -2.4960 -1.4743 H 0 0 0 0 0 0 -0.1236 -4.5349 -2.1239 H 0 0 0 0 0 0 0.6922 -4.5651 -0.5845 H 0 0 0 0 0 0 -1.1330 -6.1804 -0.5030 H 0 0 0 0 0 0 -2.4881 -5.2817 1.3971 H 0 0 0 0 0 0 -0.7759 -5.0374 1.6091 H 0 0 0 0 0 0 -2.7682 -2.9507 0.6551 H 0 0 0 0 0 0 -1.2097 -3.0514 3.2854 H 0 0 0 0 0 0 -2.4494 -1.8760 2.8399 H 0 0 0 0 0 0 -2.8878 -3.5479 3.0935 H 0 0 0 0 0 0 -2.4098 -5.1434 -2.1019 H 0 0 0 0 0 0 -2.9806 1.8946 -1.5131 H 0 0 0 0 0 0 -3.3169 3.7503 0.8858 H 0 0 0 0 0 0 -2.2902 4.0376 -0.4991 H 0 0 0 0 0 0 -4.1896 4.2010 -2.0090 H 0 0 0 0 0 0 -4.3706 5.3292 -0.6882 H 0 0 0 0 0 0 -6.5114 4.1325 -1.1620 H 0 0 0 0 0 0 -5.9493 3.8069 0.4616 H 0 0 0 0 0 0 -5.5908 1.9838 -1.9683 H 0 0 0 0 0 0 -6.6652 1.6984 -0.6215 H 0 0 0 0 0 0 -4.6032 0.3784 -0.4291 H 0 0 0 0 0 0 -4.7615 1.4666 0.9280 H 0 0 0 0 0 0 1.2211 -0.7209 0.7220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 55 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 57 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 58 1 0 0 0 18 19 1 0 0 0 18 59 1 0 0 0 18 60 1 0 0 0 19 20 1 0 0 0 19 61 1 0 0 0 19 62 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 20 63 1 0 0 0 21 22 1 0 0 0 21 64 1 0 0 0 21 65 1 0 0 0 22 23 1 0 0 0 22 66 1 0 0 0 23 67 1 0 0 0 23 68 1 0 0 0 23 69 1 0 0 0 24 70 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 25 71 1 0 0 0 26 27 1 0 0 0 26 72 1 0 0 0 26 73 1 0 0 0 27 28 1 0 0 0 27 74 1 0 0 0 27 75 1 0 0 0 28 29 1 0 0 0 28 76 1 0 0 0 28 77 1 0 0 0 29 30 1 0 0 0 29 78 1 0 0 0 29 79 1 0 0 0 30 80 1 0 0 0 30 81 1 0 0 0 31 82 1 0 0 0 M END > ZINC03815464 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_12_5_3 > 6_S_11_5_7_41 > 12_S_4_31_13_51 > 14_S_25_13_15_54 > 16_S_31_17_15_57 > 17_R_16_22_18_58 > 20_S_24_21_19_63 > 22_R_17_21_23_66 > 25_ANS_14_26_30_71 > 31.6166 > 4.96745e-05 > 1 $$$$ ZINC03815477 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 1.2894 5.1655 -0.5785 C 0 0 0 0 0 0 1.9796 4.8236 0.6011 C 0 0 0 0 0 0 2.5605 3.5470 0.7333 C 0 0 0 0 0 0 2.4446 2.6080 -0.3124 C 0 0 0 0 0 0 1.7631 2.9555 -1.4982 C 0 0 0 0 0 0 1.1827 4.2323 -1.6286 C 0 0 0 0 0 0 3.0733 1.2814 -0.1709 C 0 0 0 0 0 0 2.3381 0.1395 -0.1278 C 0 0 0 0 0 0 3.0150 -1.1793 -0.0123 C 0 0 0 0 0 0 2.3035 -2.3896 -0.1963 C 0 0 0 0 0 0 2.9532 -3.6343 -0.1006 C 0 0 0 0 0 0 4.3276 -3.6912 0.1815 C 0 0 0 0 0 0 5.0516 -2.4998 0.3705 C 0 0 0 0 0 0 4.4003 -1.2520 0.2739 C 0 0 0 0 0 0 5.1922 0.0173 0.5112 C 0 0 0 0 0 0 4.5945 1.2381 -0.1997 C 0 0 0 0 0 0 4.9441 -4.9029 0.2728 O 0 0 0 0 0 0 0.8639 0.2100 -0.0772 C 0 0 0 0 0 0 0.0993 -0.0977 -1.2196 C 0 0 0 0 0 0 -1.3057 -0.0366 -1.1612 C 0 0 0 0 0 0 -1.9635 0.3258 0.0323 C 0 0 0 0 0 0 -1.1862 0.6328 1.1786 C 0 0 0 0 0 0 0.2193 0.5698 1.1221 C 0 0 0 0 0 0 -3.3404 0.3529 -0.0037 O 0 0 0 0 0 0 -4.0394 0.6704 1.1882 C 0 0 0 0 0 0 -5.5488 0.5718 0.9013 C 0 0 0 0 0 0 -7.4833 -0.9978 0.7397 C 0 0 0 0 0 0 -7.9172 -1.8031 -0.4915 C 0 0 0 0 0 0 -6.6316 -2.4465 -0.9978 C 0 0 0 0 0 0 -5.5700 -1.4105 -0.6404 C 0 0 0 0 0 0 -6.0096 -0.8222 0.6494 N 0 3 0 0 0 0 0.8511 6.1478 -0.6820 H 0 0 0 0 0 0 2.0704 5.5435 1.4018 H 0 0 0 0 0 0 3.0946 3.2898 1.6366 H 0 0 0 0 0 0 1.6895 2.2450 -2.3086 H 0 0 0 0 0 0 0.6638 4.4990 -2.5379 H 0 0 0 0 0 0 1.2477 -2.3854 -0.4151 H 0 0 0 0 0 0 2.3971 -4.5489 -0.2453 H 0 0 0 0 0 0 6.1075 -2.5345 0.5952 H 0 0 0 0 0 0 6.2307 -0.1188 0.2064 H 0 0 0 0 0 0 5.2033 0.1953 1.5872 H 0 0 0 0 0 0 4.9002 1.2614 -1.2463 H 0 0 0 0 0 0 5.0032 2.1382 0.2606 H 0 0 0 0 0 0 5.8725 -4.8491 0.4399 H 0 0 0 0 0 0 0.5937 -0.3751 -2.1400 H 0 0 0 0 0 0 -1.8787 -0.2676 -2.0472 H 0 0 0 0 0 0 -1.6287 0.9258 2.1178 H 0 0 0 0 0 0 0.8096 0.8066 1.9962 H 0 0 0 0 0 0 -3.7917 1.6875 1.4979 H 0 0 0 0 0 0 -3.7632 -0.0063 1.9988 H 0 0 0 0 0 0 -5.8218 1.2223 0.0682 H 0 0 0 0 0 0 -6.0759 0.9576 1.7758 H 0 0 0 0 0 0 -7.7190 -1.5406 1.6568 H 0 0 0 0 0 0 -8.0197 -0.0474 0.7797 H 0 0 0 0 0 0 -8.6961 -2.5342 -0.2675 H 0 0 0 0 0 0 -8.3136 -1.1286 -1.2531 H 0 0 0 0 0 0 -6.4438 -3.3817 -0.4670 H 0 0 0 0 0 0 -6.6618 -2.6716 -2.0655 H 0 0 0 0 0 0 -5.5410 -0.6415 -1.4155 H 0 0 0 0 0 0 -4.5742 -1.8524 -0.5747 H 0 0 0 0 0 0 -5.6185 -1.4118 1.3723 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 31 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 M CHG 1 31 1 M END > ZINC03815477 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 74.6584 > 6.94209e-05 > 1 $$$$ ZINC03815452 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 4.9230 -5.4549 0.0734 C 0 0 0 0 0 0 5.4539 -4.1593 0.3082 O 0 0 0 0 0 0 4.6081 -3.0782 0.1961 C 0 0 0 0 0 0 3.2286 -3.1693 -0.1026 C 0 0 0 0 0 0 2.4413 -2.0053 -0.1954 C 0 0 0 0 0 0 3.0036 -0.7223 0.0039 C 0 0 0 0 0 0 4.3835 -0.6387 0.3037 C 0 0 0 0 0 0 5.1699 -1.8049 0.3993 C 0 0 0 0 0 0 5.0258 0.7094 0.5546 C 0 0 0 0 0 0 4.3021 1.8576 -0.1597 C 0 0 0 0 0 0 2.7855 1.7299 -0.1427 C 0 0 0 0 0 0 2.1825 0.5123 -0.1109 C 0 0 0 0 0 0 0.7091 0.4195 -0.0650 C 0 0 0 0 0 0 -0.0143 0.0245 -1.2074 C 0 0 0 0 0 0 -1.4189 -0.0530 -1.1567 C 0 0 0 0 0 0 -2.1170 0.2591 0.0282 C 0 0 0 0 0 0 -1.3802 0.6471 1.1768 C 0 0 0 0 0 0 0.0248 0.7219 1.1281 C 0 0 0 0 0 0 -3.4905 0.1604 -0.0174 O 0 0 0 0 0 0 -4.2297 0.5148 1.1395 C 0 0 0 0 0 0 -5.7275 0.3446 0.8264 C 0 0 0 0 0 0 -7.5999 -1.3017 0.7064 C 0 0 0 0 0 0 -7.9779 -2.1823 -0.4912 C 0 0 0 0 0 0 -6.6593 -2.8021 -0.9388 C 0 0 0 0 0 0 -5.6436 -1.7111 -0.6130 C 0 0 0 0 0 0 2.0135 2.9790 -0.2829 C 0 0 0 0 0 0 1.2999 3.2514 -1.4695 C 0 0 0 0 0 0 0.5813 4.4561 -1.5984 C 0 0 0 0 0 0 0.5813 5.3928 -0.5461 C 0 0 0 0 0 0 1.3028 5.1269 0.6344 C 0 0 0 0 0 0 2.0218 3.9225 0.7652 C 0 0 0 0 0 0 -6.1319 -1.0763 0.6366 N 0 3 0 0 0 0 5.7168 -6.1938 0.1830 H 0 0 0 0 0 0 4.1417 -5.7017 0.7934 H 0 0 0 0 0 0 4.5257 -5.5458 -0.9384 H 0 0 0 0 0 0 2.7500 -4.1222 -0.2655 H 0 0 0 0 0 0 1.3939 -2.1187 -0.4252 H 0 0 0 0 0 0 6.2218 -1.7294 0.6341 H 0 0 0 0 0 0 6.0761 0.6906 0.2607 H 0 0 0 0 0 0 5.0060 0.8822 1.6313 H 0 0 0 0 0 0 4.6120 1.9169 -1.2036 H 0 0 0 0 0 0 4.6046 2.7963 0.3054 H 0 0 0 0 0 0 0.5107 -0.2084 -2.1233 H 0 0 0 0 0 0 -1.9610 -0.3466 -2.0436 H 0 0 0 0 0 0 -1.8544 0.9017 2.1116 H 0 0 0 0 0 0 0.5836 1.0250 2.0025 H 0 0 0 0 0 0 -4.0289 1.5559 1.3995 H 0 0 0 0 0 0 -3.9463 -0.1065 1.9909 H 0 0 0 0 0 0 -6.0048 0.9416 -0.0446 H 0 0 0 0 0 0 -6.2881 0.7543 1.6685 H 0 0 0 0 0 0 -7.8358 -1.8068 1.6447 H 0 0 0 0 0 0 -8.1710 -0.3710 0.6880 H 0 0 0 0 0 0 -8.7348 -2.9297 -0.2463 H 0 0 0 0 0 0 -8.3815 -1.5613 -1.2934 H 0 0 0 0 0 0 -6.4497 -3.7023 -0.3581 H 0 0 0 0 0 0 -6.6584 -3.0806 -1.9943 H 0 0 0 0 0 0 -5.6255 -0.9809 -1.4251 H 0 0 0 0 0 0 -4.6342 -2.1120 -0.5055 H 0 0 0 0 0 0 1.3079 2.5391 -2.2816 H 0 0 0 0 0 0 0.0384 4.6658 -2.5086 H 0 0 0 0 0 0 0.0373 6.3209 -0.6487 H 0 0 0 0 0 0 1.3119 5.8506 1.4367 H 0 0 0 0 0 0 2.5798 3.7242 1.6689 H 0 0 0 0 0 0 -5.7356 -1.6138 1.3962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 32 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 32 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 63 1 0 0 0 32 64 1 0 0 0 M CHG 1 32 1 M END > ZINC03815452 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 81.341 > 8.54694e-05 > 1 $$$$ ZINC03815462 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -3.2490 -5.5984 -1.0369 C 0 0 0 0 0 0 -2.6876 -5.2089 0.1951 C 0 0 0 0 0 0 -2.7890 -3.8713 0.6250 C 0 0 0 0 0 0 -3.4470 -2.9213 -0.1829 C 0 0 0 0 0 0 -4.0192 -3.3135 -1.4118 C 0 0 0 0 0 0 -3.9158 -4.6516 -1.8392 C 0 0 0 0 0 0 -3.5682 -1.5304 0.2801 C 0 0 0 0 0 0 -2.9552 -0.4982 -0.3451 C 0 0 0 0 0 0 -3.2162 0.8753 0.1471 C 0 0 0 0 0 0 -2.8606 2.0321 -0.5865 C 0 0 0 0 0 0 -3.1070 3.3173 -0.0678 C 0 0 0 0 0 0 -3.7182 3.4649 1.1889 C 0 0 0 0 0 0 -4.0952 2.3228 1.9204 C 0 0 0 0 0 0 -3.8623 1.0355 1.3969 C 0 0 0 0 0 0 -4.2437 -0.0509 2.1446 O 0 0 0 0 0 0 -4.5312 -1.2486 1.4258 C 0 0 0 0 0 0 -3.9414 4.7162 1.6828 O 0 0 0 0 0 0 -1.9554 -0.6788 -1.4943 C 0 0 0 0 0 0 -0.5552 -0.1568 -1.2014 C 0 0 0 0 0 0 0.1293 0.6168 -2.1600 C 0 0 0 0 0 0 1.4172 1.1160 -1.8856 C 0 0 0 0 0 0 2.0430 0.8404 -0.6433 C 0 0 0 0 0 0 1.3560 0.0554 0.3040 C 0 0 0 0 0 0 0.0694 -0.4432 0.0292 C 0 0 0 0 0 0 3.2956 1.2888 -0.2859 O 0 0 0 0 0 0 4.0123 2.0902 -1.2131 C 0 0 0 0 0 0 5.3498 2.4238 -0.5355 C 0 0 0 0 0 0 6.9167 1.5328 1.1639 C 0 0 0 0 0 0 7.4251 0.2534 1.8513 C 0 0 0 0 0 0 8.0780 -0.6981 0.8396 C 0 0 0 0 0 0 7.1095 -0.9878 -0.3150 C 0 0 0 0 0 0 6.6095 0.3158 -0.9615 C 0 0 0 0 0 0 5.9829 1.2114 0.0504 N 0 3 0 0 0 0 -3.1744 -6.6259 -1.3640 H 0 0 0 0 0 0 -2.1835 -5.9385 0.8125 H 0 0 0 0 0 0 -2.3606 -3.5781 1.5727 H 0 0 0 0 0 0 -4.5393 -2.5924 -2.0263 H 0 0 0 0 0 0 -4.3535 -4.9538 -2.7799 H 0 0 0 0 0 0 -2.3886 1.9545 -1.5527 H 0 0 0 0 0 0 -2.8256 4.1929 -0.6347 H 0 0 0 0 0 0 -4.5716 2.4174 2.8847 H 0 0 0 0 0 0 -5.5558 -1.2394 1.0526 H 0 0 0 0 0 0 -4.4650 -2.0625 2.1483 H 0 0 0 0 0 0 -4.4192 4.7280 2.4984 H 0 0 0 0 0 0 -1.8418 -1.7248 -1.7738 H 0 0 0 0 0 0 -2.3604 -0.1867 -2.3789 H 0 0 0 0 0 0 -0.3373 0.8385 -3.1096 H 0 0 0 0 0 0 1.8893 1.7112 -2.6517 H 0 0 0 0 0 0 1.8096 -0.1656 1.2589 H 0 0 0 0 0 0 -0.4436 -1.0384 0.7719 H 0 0 0 0 0 0 4.1731 1.5500 -2.1472 H 0 0 0 0 0 0 3.4671 3.0076 -1.4427 H 0 0 0 0 0 0 6.0271 2.9253 -1.2289 H 0 0 0 0 0 0 5.1393 3.1399 0.2609 H 0 0 0 0 0 0 7.7592 2.1136 0.7827 H 0 0 0 0 0 0 6.4157 2.1574 1.9059 H 0 0 0 0 0 0 8.1430 0.5108 2.6324 H 0 0 0 0 0 0 6.6005 -0.2534 2.3558 H 0 0 0 0 0 0 8.9979 -0.2559 0.4525 H 0 0 0 0 0 0 8.3698 -1.6286 1.3304 H 0 0 0 0 0 0 7.6042 -1.6091 -1.0639 H 0 0 0 0 0 0 6.2636 -1.5730 0.0504 H 0 0 0 0 0 0 5.8958 0.0645 -1.7467 H 0 0 0 0 0 0 7.4402 0.8322 -1.4468 H 0 0 0 0 0 0 5.2142 0.6939 0.4631 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 33 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 65 1 0 0 0 M CHG 1 33 1 M END > ZINC03815462 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 67.1177 > 8.97007e-05 > 1 $$$$ ZINC03815454 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 0.1870 0.1943 -0.0111 C 0 0 0 0 0 0 1.4946 -0.2328 -0.3062 C 0 0 0 0 0 0 2.2353 -0.9858 0.6266 C 0 0 0 0 0 0 1.6406 -1.3056 1.8736 C 0 0 0 0 0 0 0.3313 -0.8785 2.1682 C 0 0 0 0 0 0 -0.4046 -0.1332 1.2253 C 0 0 0 0 0 0 -1.8245 0.3143 1.5379 C 0 0 0 0 0 0 -2.8351 0.0144 0.4371 C 0 0 0 0 0 0 -3.6522 0.8724 -0.2128 C 0 0 0 0 0 0 -4.5264 0.1487 -1.2276 C 0 0 0 0 0 0 -4.0513 -1.2710 -1.0559 C 0 0 0 0 0 0 -3.0650 -1.3357 -0.0748 C 0 0 0 0 0 0 -2.4731 -2.5639 0.2726 C 0 0 0 0 0 0 -2.8991 -3.7274 -0.4053 C 0 0 0 0 0 0 -3.8987 -3.6564 -1.4038 C 0 0 0 0 0 0 -4.4907 -2.4178 -1.7399 C 0 0 0 0 0 0 -4.2855 -4.7985 -2.0384 O 0 0 0 0 0 0 -3.7949 2.3089 0.0662 C 0 0 0 0 0 0 -4.0711 2.7670 1.3724 C 0 0 0 0 0 0 -4.2121 4.1463 1.6218 C 0 0 0 0 0 0 -4.0794 5.0690 0.5649 C 0 0 0 0 0 0 -3.8114 4.6124 -0.7392 C 0 0 0 0 0 0 -3.6737 3.2337 -0.9911 C 0 0 0 0 0 0 -4.2107 6.4060 0.7914 O 0 0 0 0 0 0 3.5063 -1.3615 0.2504 O 0 0 0 0 0 0 4.2888 -2.1042 1.1732 C 0 0 0 0 0 0 5.6391 -2.3454 0.4818 C 0 0 0 0 0 0 7.1208 -1.3550 -1.2390 C 0 0 0 0 0 0 7.5292 -0.0467 -1.9385 C 0 0 0 0 0 0 8.1229 0.9551 -0.9390 C 0 0 0 0 0 0 7.1483 1.1817 0.2246 C 0 0 0 0 0 0 6.7495 -0.1503 0.8832 C 0 0 0 0 0 0 6.1779 -1.0943 -0.1172 N 0 3 0 0 0 0 -0.3672 0.7665 -0.7423 H 0 0 0 0 0 0 1.9235 0.0193 -1.2648 H 0 0 0 0 0 0 2.1535 -1.8817 2.6281 H 0 0 0 0 0 0 -0.1114 -1.1337 3.1209 H 0 0 0 0 0 0 -2.1720 -0.1737 2.4490 H 0 0 0 0 0 0 -1.7932 1.3822 1.7492 H 0 0 0 0 0 0 -4.3550 0.5133 -2.2405 H 0 0 0 0 0 0 -5.5828 0.2438 -0.9743 H 0 0 0 0 0 0 -1.7119 -2.6219 1.0350 H 0 0 0 0 0 0 -2.4605 -4.6831 -0.1583 H 0 0 0 0 0 0 -5.2577 -2.3425 -2.4966 H 0 0 0 0 0 0 -4.9920 -4.6736 -2.6533 H 0 0 0 0 0 0 -4.1850 2.0632 2.1841 H 0 0 0 0 0 0 -4.4247 4.4840 2.6254 H 0 0 0 0 0 0 -3.7153 5.3223 -1.5482 H 0 0 0 0 0 0 -3.4697 2.8939 -1.9958 H 0 0 0 0 0 0 -4.4582 6.6276 1.6758 H 0 0 0 0 0 0 3.8129 -3.0568 1.4136 H 0 0 0 0 0 0 4.4210 -1.5487 2.1029 H 0 0 0 0 0 0 6.3580 -2.7936 1.1697 H 0 0 0 0 0 0 5.4714 -3.0791 -0.3088 H 0 0 0 0 0 0 8.0065 -1.8717 -0.8639 H 0 0 0 0 0 0 6.6580 -2.0182 -1.9723 H 0 0 0 0 0 0 8.2555 -0.2568 -2.7259 H 0 0 0 0 0 0 6.6654 0.3970 -2.4368 H 0 0 0 0 0 0 9.0761 0.5821 -0.5595 H 0 0 0 0 0 0 8.3423 1.9011 -1.4377 H 0 0 0 0 0 0 7.6052 1.8413 0.9649 H 0 0 0 0 0 0 6.2590 1.7030 -0.1347 H 0 0 0 0 0 0 6.0279 0.0541 1.6748 H 0 0 0 0 0 0 7.6200 -0.6032 1.3622 H 0 0 0 0 0 0 5.3703 -0.6353 -0.5244 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 33 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 65 1 0 0 0 M CHG 1 33 1 M END > ZINC03815454 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 68.3577 > 8.75791e-05 > 1 $$$$