67892851 -OEChem-04252423553D 57 58 0 1 0 0 0 0 0999 V2000 -4.5131 -1.3456 -0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0112 -1.3497 0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 0.3273 -0.0862 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3209 1.1437 -0.0516 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7813 1.0508 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7970 2.4881 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8038 0.9604 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4166 1.0044 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7988 1.1246 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5896 -0.1594 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2230 -0.3841 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3111 2.6481 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6169 2.3043 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2389 -0.2584 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7871 -0.6023 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0053 2.3369 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2573 -1.8856 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 -0.9349 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9023 0.4611 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 -1.0424 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -1.2461 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 -2.0637 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 -1.7619 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 -0.4249 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 -1.8638 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5059 -0.5268 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7472 0.3375 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4294 1.4619 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3590 1.6471 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3509 3.3210 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4385 2.5712 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3932 0.0503 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8936 0.8711 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5064 1.8070 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5410 0.8854 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8672 1.9414 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6793 1.2251 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3528 0.1933 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4374 -0.0425 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1344 -1.1031 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7955 1.7998 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7104 2.7373 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5888 3.5582 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7125 2.2325 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0971 3.2438 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3809 -0.4339 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7156 0.6954 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9456 2.4350 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5615 1.4234 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5733 3.1885 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 -2.7605 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2257 1.4940 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -3.0636 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -2.2459 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 0.1323 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8886 -2.4240 -1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0512 -0.0553 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 11 2 0 0 0 0 3 18 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 27 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 14 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 22 2 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 52 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 26 2 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > 67892851 > 1.2 > 1 71 72 32 51 9 46 29 69 19 76 54 41 31 17 45 49 10 43 56 14 48 59 74 50 5 39 64 57 15 7 3 70 12 21 11 6 67 20 62 34 37 68 4 66 24 33 16 13 36 35 22 61 23 27 75 44 38 60 30 52 26 8 55 40 65 58 63 42 28 47 25 18 53 73 2 > 23 1 -0.36 11 0.42 14 0.28 15 0.09 17 -0.15 18 0.31 19 0.16 2 -0.57 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.62 5 0.06 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 > 11 > 9 1 1 acceptor 1 12 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 7 hydrophobe 4 8 9 10 13 hydrophobe 6 20 21 23 24 25 26 rings 6 3 15 17 18 19 22 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 040BF67300000001 > 62.8457 > 45.673 > 10 15 17822290228044966690 10429389 143 18408605851618612553 10533779 47 15502370080612812649 10625338 86 17603860075793348429 11211813 74 18413672400735011788 11386260 185 15123502644878672074 11456790 92 14706927341531770037 11578821 258 18411420643819180693 11607047 141 17750507391724062330 12236239 1 18272369793441865302 125118 31 18408887343384665720 12539745 222 7925637713874504463 12838862 33 18059846268576036241 13530399 1 18188214311887724068 13553643 46 17821441378619045668 13668630 136 10447930559739050787 14026016 60 15123243074499343932 14251920 17 18409729561730418029 14344974 52 18411415121545207529 14617042 71 18408045125677840653 15461852 350 17489586814010211439 155225 1 18411699869039448225 15690457 1 9655579604010190820 15706992 2 18187375324422117413 1577012 14 18343579672356721446 15840311 113 18335706014045280134 16087824 20 18411982442847720405 1754911 235 17632295687743067285 1818759 1 7997970193570183529 2026 5 9727363415479784581 20505436 4 18411414029305755374 20721686 146 18342178852078266837 20771845 65 8430308043995114423 21095086 128 10087641502912122785 21102433 48 11167676352578220340 21130991 4 10951779551597395204 21792934 111 18272363154123409602 21895431 317 11383848030331430204 23524908 199 17846789473474114678 23559900 14 16558464309717660498 23576562 1 16701441503480216641 306946 40 16773784932034120704 3178227 256 14345801539250009351 33532 11 9655580703600868248 3383291 50 11530477839574251808 3633792 109 18130793309100452047 3711267 37 18339936948059713105 395649 100 18408318918572334287 4073 2 18261115204935938187 4340502 62 16370997539038687538 44280117 145 18341047528440365583 44389302 135 12324238361121315121 4760202 170 17917706933604318936 5104073 3 15069443974314031954 636775 72 18336265657660568017 9953998 17 16877943867287583659 > 518.35 34.12 2.65 0.91 40.67 1.04 -0.08 40.17 1.51 -0.57 0.56 -0.39 -0.01 -0.77 > 1061.493 > 299.3 > 2 5 10 $$$$