131751257 -OEChem-03252312263D 51 53 0 1 0 0 0 0 0999 V2000 -1.3680 1.6145 0.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5231 -2.5058 1.2589 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 0.3704 -0.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1575 1.5070 1.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -3.4483 0.9487 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6903 -1.3543 0.9413 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9577 0.6157 -1.5757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 1.7979 -1.0723 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0403 -1.7804 -0.9707 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4123 -0.2937 -1.3196 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7922 0.5444 -1.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5737 -2.1123 0.4086 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6641 1.0269 0.6945 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7679 2.0122 -1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 -2.6372 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4815 -0.4881 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2546 -0.9409 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4739 3.0367 -1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5294 1.5564 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5803 -2.9350 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5553 -1.3474 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 -3.1335 -1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 0.7775 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9364 1.4501 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4312 1.0410 2.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8533 2.4050 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5976 3.2211 1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 -2.1627 -1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -0.3756 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5355 0.8790 -2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 -0.1521 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 -2.9839 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 2.4117 -2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5723 -0.2610 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 2.9096 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 3.9106 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 3.2735 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6097 1.5433 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2391 -2.3871 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 -0.9978 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7015 2.2983 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 -2.9160 -2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -3.7637 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3650 -1.9081 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 1.4787 2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 -0.0494 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0967 1.3382 2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 2.6294 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6635 2.9767 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 3.0772 2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4840 4.2840 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 20 2 0 0 0 0 6 21 1 0 0 0 0 6 44 1 0 0 0 0 7 23 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 19 2 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 16 17 2 3 0 0 0 16 21 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 131751257 > 0.8 > 1 93 106 75 88 84 13 49 53 79 58 63 9 92 27 96 29 95 61 18 37 82 30 86 70 97 73 103 60 108 80 50 74 35 5 31 57 38 55 48 47 16 76 4 77 72 64 89 91 56 46 28 52 98 99 3 51 20 24 26 41 71 102 42 67 85 43 68 39 83 78 15 2 32 36 7 25 44 34 23 104 45 62 90 66 6 54 11 14 65 101 21 69 19 17 107 59 81 94 22 33 12 87 8 40 100 10 105 > 33 1 -0.56 10 0.28 12 0.42 13 0.84 14 -0.29 15 -0.12 16 -0.28 17 -0.29 19 -0.29 2 -0.43 20 0.71 21 0.42 22 -0.3 23 0.71 24 -0.12 25 0.14 26 -0.29 27 0.14 3 -0.43 33 0.15 34 0.15 38 0.15 4 -0.68 41 0.4 42 0.15 43 0.15 44 0.4 48 0.15 5 -0.57 6 -0.68 7 -0.57 8 0.42 9 0.14 > 4.8 > 11 1 1 acceptor 1 25 hydrophobe 1 27 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 5 1 8 13 14 19 rings 5 2 9 12 15 20 rings > 27 > 0 > 5 > 2 > 0 > 0 > 1 > 1 > 07DA5D5900000001 > 85.8049 > 55.856 > 10165383 225 18195558997693910316 10863032 1 18341901745024935341 10906281 52 17969520362601040565 11578080 2 18115311042814369381 12633257 1 17979927016392236931 12788726 201 17184198777702752662 13004483 165 17188395605117033522 13134695 92 17835509428227355614 13140716 1 18263650554811897779 13149001 5 17830726565478600063 133893 2 18048282636478825886 13681431 1 17769084658207493926 14142880 1 18123737914450850260 14178342 30 18337968839172317737 14223421 5 18409731729464861191 14787075 74 17771622627344702145 16945 1 18116158938093582007 1813 80 11314585342899769792 18981168 100 18263070042156908759 20600515 1 17762338415283467716 20691752 17 17531829964649565443 20775438 99 18048001166409188167 20905425 154 18336836281580610023 22182313 1 18113905910394042765 2334 1 18262253144162891239 23419403 2 17765766482370539330 23559900 14 18115029584753673453 238 59 18194658407212406044 2748010 2 18189067416829676695 350125 39 18408608028402062498 35225 105 17910931841383938522 469060 322 18047450495165443719 484985 159 14857732971942347608 5265222 85 18191321549580659572 5895379 119 16409869427332905657 6442390 28 18128262370592397638 70251023 43 17838325295071023069 81228 2 17835792376588631182 > 514.56 6.64 4.36 1.87 0.64 2.06 0.12 -4.47 -2.76 3.2 0.22 0.26 -0.17 1.66 > 1094.518 > 284.6 > 2 5 10 $$$$