1071 -OEChem-03282419143D 51 51 0 0 0 0 0 0 0999 V2000 -8.2934 -1.6154 0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5405 0.7666 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8835 -0.0113 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7326 -1.4565 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -0.0631 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7439 -2.1763 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 -1.3899 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2361 1.1206 -1.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 2.0814 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1361 0.6660 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 -2.2633 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 0.1606 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3693 0.8238 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 2.2177 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4904 0.1526 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8647 0.6065 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 -0.1544 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3273 0.2090 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6727 1.5740 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2417 -0.6891 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7327 -0.5595 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 0.0007 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6426 0.4807 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7032 -1.9642 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3967 -1.5086 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2383 -2.4246 1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4757 -3.1267 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0299 0.2277 -2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3611 1.7761 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0788 1.6473 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 2.5715 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 2.8076 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 1.8942 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2249 1.6455 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 -2.8069 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 -1.7172 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8837 -3.0083 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 -0.8082 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 2.6638 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 2.2138 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 2.8918 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3861 -0.8539 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 1.5987 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6994 -1.1484 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3195 1.6822 1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7443 1.7813 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2114 2.3559 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8872 -1.6485 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0868 -0.6706 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1183 0.3852 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0215 -1.4803 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 51 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 3 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 3 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 3 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 3 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > 1071 > 0.8 > 6 10 3 8 20 13 14 15 17 2 21 5 22 7 4 11 9 12 1 16 19 18 > 24 1 -0.68 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.29 21 0.42 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 5 -0.14 51 0.4 6 0.14 7 -0.28 > 5.8 > 6 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 21 > 0 > 0 > 0 > 4 > 0 > 1 > 1 > 0000042F00000006 > 47.697 > 30.446 > 10299344 5 18413673504852674087 10595046 47 18409168779379830961 10693767 8 18121504558124591782 11524674 6 16128654176781054079 12166972 35 17988643030197961585 12236239 1 18342459214083375553 125118 31 9655585123539460387 12516196 113 18202560683418078081 13073987 5 18342453734259208489 13533116 47 18409731721180823338 13668630 136 18273217465092544575 13685833 64 18202001045258624313 13836976 161 18333455327060907198 14178184 131 17914895568867995343 14251764 18 18273217500322447809 14461889 52 18265046006475711418 14528608 73 18408323272101661392 15183329 4 17894348861253996657 15348495 7 13398333725290241095 15475509 35 14764077705691744988 15716309 27 18131632297092000151 17134984 74 17967248710989818291 17492 89 18053664681514789334 17844677 252 18343868814140238281 20645477 70 18337671915229631938 21150785 3 17095521816819390775 21267235 1 18273498952858983822 22956985 138 16914275961711799806 23035841 295 17418093235272564751 23081809 10 18411705361711633321 23522609 53 18128002804566643993 23559900 14 18260268577003470648 2871803 45 18334016056362859424 29717793 49 18272656710299746124 3004659 81 18335137562212430386 335352 9 18260555511880581582 3411729 13 16772369920271713616 34797466 226 17346322643064585156 351380 3 18131627881354007911 4073 2 18188492496454430475 4325135 7 18259702306902926175 465052 167 17917711296810192364 6327066 14 17679880477400144708 8509985 295 7925909275195861390 999808 66 18261402178667734251 > 426.3 20.9 2.14 1 38.09 0.23 -0.23 6.7 -4.56 -1.92 0.5 -0.82 -0.11 -0.88 > 848.511 > 252.6 > 2 5 10 $$$$