54705704 -OEChem-04242400253D 51 53 0 0 0 0 0 0 0999 V2000 -2.5382 2.7953 0.4749 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 -1.8584 0.6184 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 -0.5153 0.2317 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 0.4600 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 1.8814 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 0.7940 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7128 0.1976 0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 1.6807 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3855 -0.3013 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 -0.7456 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 3.3102 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9859 0.9841 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8661 -0.5928 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 -1.6916 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0329 4.0142 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7831 1.0100 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 1.1370 -1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5444 -1.1272 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 -1.9042 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9379 -2.6157 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 1.1887 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 1.3157 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 -3.0408 -1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 -3.7524 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7432 1.3416 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 -3.9650 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 -0.5563 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 1.0695 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2911 0.4544 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8987 -1.2104 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2724 3.8575 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 3.3750 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9727 -1.3287 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3773 0.3210 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0976 4.0773 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 5.0382 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 3.5064 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3445 0.8917 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9594 1.1321 -2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4823 -0.4036 -2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6023 -1.3263 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0791 -2.0614 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 -1.2274 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4316 -2.4595 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4559 2.5433 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 1.2087 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3982 1.4374 -2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 -3.2123 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 -4.4709 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8165 1.4813 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 -4.8511 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 45 1 0 0 0 0 2 10 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 54705704 > 0.8 > 2 5 3 4 8 7 1 6 > 33 1 -0.53 10 0.62 11 0.14 12 0.03 14 0.12 16 -0.15 17 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.29 38 0.15 39 0.15 4 -0.12 43 0.15 44 0.15 45 0.45 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.14 50 0.15 51 0.15 6 0.08 7 0.14 8 0.08 > 6 > 7 1 1 donor 1 15 hydrophobe 1 18 hydrophobe 1 2 acceptor 6 12 16 17 21 22 25 rings 6 14 19 20 23 24 26 rings 6 3 4 5 6 8 10 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342BE2800000002 > 88.3175 > 35.522 > 10693767 8 18202281403054066415 10906281 52 18261406571664929809 10930396 42 18051944165304128528 1100329 8 18122624117725158577 11578080 2 17243294916450075366 11963148 33 18337101397507821483 13083527 12 18264474101568595226 13140716 1 18124042492420948865 13540713 5 18197786505404398881 13911987 19 18189349028860680605 14790565 3 18265348367731669601 14863182 85 18410298025002640430 15081414 286 18409738348457967697 15131766 46 15721937266682955188 15475509 35 13901912193921001375 16728300 4 17754699838187104056 16945 1 18339092578441422921 17492 54 18043263524738497964 20028762 73 18128532858974433903 20567600 347 18411139151772623674 20691752 17 17677909928074109969 20775438 99 17615366348539121533 20905425 154 18197789799591378860 21054139 6 18128806637728615223 21285901 2 17967805034077252997 21421861 104 18190186676352985896 22182313 1 18188776016131180493 22956985 138 18045488734662978506 23184049 29 18050571733450652240 2334 1 18338243643927466505 23366157 5 18043261141147095322 23419403 2 17752185207370211222 23558518 356 18048885099836114001 23559900 14 17980756043674630586 23566358 2 18337103463407111701 25147074 1 18199757942743281297 25222932 49 18129094705796922639 266924 87 18336830775612131444 2748010 2 18192723249858028425 283562 15 18341339924522235072 3178227 256 18264779938010869433 350125 39 17400376550310558976 352729 6 18120111716428147088 43471831 8 18409733941594363552 484989 97 17902801000431825323 57527295 17 17343539689630844388 57527358 35 15697183797269492448 59554788 191 18047753990254838035 59755656 215 18409731755361434622 70251023 43 18196099832961204651 7364860 26 18270124487734451426 7471813 234 18265609875573901519 81228 2 17838034259581338072 > 518.35 9.3 4.79 1.27 14.45 1.67 -0.24 0.73 -2.72 -3.46 -0.33 -0.33 0.2 -0.46 > 1111.107 > 285.3 > 2 5 10 $$$$