56992232 -OEChem-05122414503D 47 48 0 0 0 0 0 0 0999 V2000 -7.6441 -0.9128 -0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0601 0.7003 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3524 -0.1555 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8656 0.0142 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0931 -1.6241 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 -2.1813 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 -1.2843 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 0.9235 -1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4036 2.0694 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 0.8446 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8091 -2.0174 1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4501 0.3882 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 1.1611 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9693 0.5885 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3215 1.2415 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 2.6007 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2013 -0.7774 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2938 0.1481 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5096 -1.0253 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6257 0.2399 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4201 -0.9420 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7819 -0.0664 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1169 0.2195 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7149 -1.7579 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0303 -2.1893 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 -2.3664 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7492 -3.1545 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4364 -0.0095 -2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8881 1.6247 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 1.3429 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6405 2.8275 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5171 1.9864 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3456 2.4616 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8539 1.8548 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1954 -2.5992 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 -1.3649 1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2507 -2.7214 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.6107 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4215 2.0825 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4959 1.5772 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 2.6819 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 3.1810 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6578 3.0938 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4556 -1.5339 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8806 -1.9924 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1474 1.1567 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8925 -1.8702 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 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 2 3 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 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 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > 56992232 > 0.6 > 1 5 2 4 3 > 23 1 -0.57 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 -0.14 15 0.28 16 0.14 17 -0.15 18 -0.14 19 -0.15 2 0.14 20 -0.14 21 0.5 34 0.15 38 0.15 4 -0.14 44 0.15 45 0.15 46 0.15 47 0.06 6 0.14 7 -0.28 > 4 > 5 1 1 acceptor 1 16 hydrophobe 3 2 8 9 hydrophobe 5 14 15 17 18 19 rings 6 2 3 4 5 6 7 rings > 21 > 0 > 0 > 0 > 3 > 0 > 1 > 1 > 0365A1E800000001 > 55.2548 > 25.372 > 10595046 47 18410577266512227304 10693767 8 18120378658175570550 11524674 6 15984820463676686111 12107183 9 17618223905743814601 12236239 1 18410294687971228821 125118 31 9871479729353913163 12516196 113 17989203763552326529 12553582 1 18272354370102859919 12788726 201 18130793308978919049 13167823 11 18411418380016812034 13533116 47 18409168788053966602 13685833 64 18201720678415182995 13836976 161 18186525401918223798 13862211 1 18131347527801624503 14251764 18 18342742919329462657 14528608 73 18260267438588827311 14576447 43 18337112263995573978 15183329 4 18337949001113769509 15196674 1 18411980226485515233 15348495 7 13470393518425310087 15475509 35 14907912522486709020 15537594 2 18342454876651885391 17134984 74 17821725065930765643 17492 89 18125723383601571102 17834072 33 18411418405802453071 17844677 252 18272094893928216273 18222031 100 17632854244113619969 18681886 176 18341609292417998802 19319366 153 18260822713436561474 200 152 18409730629900505472 20028762 73 18340201865795261226 20645477 70 18409165476676418386 21150785 3 15068622708818458899 21267235 1 18342181046342233131 21521239 73 18341065030178681566 221357 26 18409446972879896264 22950370 63 18343021090769557809 23016692 55 18201722855752547087 23522609 53 18056508177820164673 23559900 14 18410570729756619408 239999 70 18059859497766501420 2871803 45 18334013874229361624 29717793 49 18342177734779841532 3004659 81 18334011670768954226 312425 54 14045742634502973567 3411729 13 17058914753492904416 34797466 226 17346604114094410124 351380 3 18201997733775717543 4073 2 18188492509276041811 4214541 1 18339925900627971416 4325135 7 18273214235973638764 4340502 62 18041275556048647066 46194498 28 17386004017964015085 465052 167 17989208157103208959 474 4 17676498263151250020 5104073 3 18272651207929864408 5281201 14 17604149233848976644 6327066 14 17535202352150306908 960060 61 18334296482692472509 > 426.3 15.58 2.2 1.04 20.07 0.18 0.22 -5.07 4.25 -1.9 -0.52 -0.89 0.02 -1.05 > 886.837 > 244.7 > 2 5 10 $$$$