6437870 -OEChem-04162408503D 50 52 0 1 0 0 0 0 0999 V2000 3.9671 3.0613 -0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0651 -0.7494 0.2882 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.1651 -0.4500 -0.4552 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3823 -0.9688 0.3658 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2557 -2.1690 0.5876 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3385 -0.2917 -0.2677 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7326 -0.7163 -0.3490 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2226 -2.4607 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 -2.7093 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 -0.9591 -1.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6073 -2.1585 1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3671 -1.0106 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7124 -1.1931 -1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 -0.6496 -2.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5099 1.2207 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1395 0.7608 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8693 1.6461 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2375 1.2036 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4947 2.1917 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5452 2.9001 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7408 3.5018 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2569 0.6398 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 -0.4434 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 -2.7597 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 -0.6522 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5107 -1.2955 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 -3.0938 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 -2.7703 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 -2.2237 2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2489 -3.7826 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 -2.0406 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 -0.4909 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1338 -3.1116 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 -1.9569 2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 -0.3619 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 -1.3956 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 -0.9075 -2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6801 -2.2893 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -1.0897 -3.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6243 0.4330 -2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3771 1.6038 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 1.7101 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4731 1.3845 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1338 0.8823 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 1.2279 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0071 1.3459 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 0.6985 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2635 3.4374 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6145 2.4685 2.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0252 4.0318 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 48 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 25 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 3 0 0 0 0 21 50 1 0 0 0 0 M END > 6437870 > 0.8 > 1 18 9 31 29 7 8 24 19 26 21 13 16 10 17 4 23 15 22 32 12 33 27 5 6 25 11 20 2 28 14 3 30 > 15 1 -0.68 16 0.14 17 0.28 18 -0.29 19 -0.09 2 -0.81 20 -0.06 21 -0.18 3 0.27 47 0.15 48 0.4 49 0.15 5 0.27 50 0.18 6 0.27 > 5.8 > 7 1 1 acceptor 1 1 donor 1 2 cation 1 21 hydrophobe 5 2 5 6 11 12 rings 6 2 3 4 5 8 9 rings 6 3 4 7 10 13 14 rings > 21 > 5 > 0 > 1 > 0 > 0 > 1 > 1 > 00623BEE00000001 > 30.8691 > 35.657 > 10871710 139 18270689786729450733 11640471 11 18269836424019108219 12539773 59 17845393174425539697 12788726 201 18130500950834810815 13132413 78 17761212111744592610 13140716 1 18187085074490014170 13294875 104 13342556346115884599 13583140 156 17754185189182983817 13965767 371 16760288103726022648 13994607 96 18050864504265607500 14251751 93 18198636436477543908 14787075 74 18264772241387633683 15534591 1 18342748450071115510 16945 1 18124598583137537575 17492 54 18272928319942916733 17859628 37 16753251212286479521 18219364 16 17604420795645821062 19930381 70 16395501563489496464 20510252 161 17900548087952390330 20715895 44 17473819525406163097 21197605 99 15743862085974569788 21524375 3 18057889030778699417 21756936 100 18268727141699650576 23419403 2 17111558451176531887 2748010 2 16170032414869065370 3524813 1 17395005899996118494 392239 28 18262820547828386419 469060 322 16517948482437514114 474 4 18334853896543858082 5939293 188 17330850019080490193 6438718 38 17988937681379799296 7097593 13 17757556252730568723 > 421.32 5.93 3.87 1.84 3.1 2.79 -0.85 3.02 0.13 0.79 1.12 -0.99 -0.63 -2.47 > 864.53 > 240.8 > 2 5 10 $$$$