21763506 -OEChem-04262410243D 74 77 0 1 0 0 0 0 0999 V2000 -7.3000 -0.9116 -2.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0067 0.4172 -1.8725 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0114 0.2253 0.9455 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1995 -0.9768 0.4176 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2883 -0.8952 0.7750 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8839 0.4075 0.1545 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4225 -0.2024 0.4733 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4633 1.4912 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0076 -2.1859 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4289 0.5662 0.4314 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0455 1.6615 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -1.7153 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0556 -2.1209 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 0.5640 1.0598 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9660 0.3925 2.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1499 -0.7396 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5395 -2.0181 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9652 1.7369 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 0.8806 1.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -0.0134 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 2.0590 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 1.7568 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2783 -0.7997 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9714 0.4344 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 -0.0042 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3248 -0.6445 -1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6434 -0.0357 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7162 1.4428 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8734 -0.7725 -1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 -0.9781 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 -0.8704 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 0.2959 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 -0.0919 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6332 1.4500 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 2.4040 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 -3.0609 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 -2.4677 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3841 2.5232 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 1.9242 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 -1.9249 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 -2.2610 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 -2.2246 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6571 -3.0341 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6319 0.4467 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 0.4905 2.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 1.2914 2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -0.4560 3.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 -2.0583 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0485 -2.9012 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5434 1.6602 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 2.7031 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3678 1.8795 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 0.8515 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 0.1651 2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7458 0.5755 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0691 -1.0364 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 2.5553 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 2.5606 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 2.2496 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9634 1.9491 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7832 2.5560 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7130 -1.7695 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2174 -0.5759 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 1.0176 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 -0.6023 -2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3105 -1.7108 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6767 -0.1069 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6134 1.5736 -2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6776 1.8744 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9362 2.0305 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9223 -0.7260 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7944 -0.3363 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8469 -1.8273 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0774 -0.8128 -2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 74 1 0 0 0 0 2 24 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 22 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 25 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 23 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 M END > 21763506 > 0.8 > 5 16 21 1 13 11 7 20 10 12 8 9 17 18 4 3 15 19 6 2 14 > 10 1 -0.34 10 0.14 16 -0.28 17 0.14 2 -0.51 22 0.06 23 -0.14 24 0.37 62 0.15 74 0.4 > 6.8 > 9 1 1 anion 1 2 acceptor 1 21 hydrophobe 3 27 28 29 hydrophobe 5 14 20 25 26 27 hydrophobe 5 3 4 7 9 12 rings 6 10 16 18 22 23 24 rings 6 3 4 5 6 8 11 rings 6 5 6 10 13 16 17 rings > 29 > 7 > 0 > 1 > 0 > 0 > 1 > 2 > 014C15B200000005 > 90.8003 > 45.772 > 10 15 7925910366497154782 10554248 39 17677593311839189118 106641 1 14057008213693567417 10670039 82 18335422335439564612 10693767 8 17988078877590627582 11315181 36 17917999381631061560 12011746 2 18341887502865993475 12166972 35 14692563351464538907 12236239 1 17167576090024757491 12954195 1 18059020488478984736 13540713 4 18123467447369759979 13540713 5 18050284765210725138 13668630 136 16487253274649019150 13673619 4 15410892946939064608 13685833 64 15410892964055551876 13690498 29 18196376037786521135 13782708 43 15841549678027333942 14251752 14 18260833687947511482 14849402 71 9654990274938090050 14931854 50 18341604902597386149 15064986 266 18411421722651335961 15183329 4 18409735041491138994 15347590 135 8646776598983264884 15510800 12 14404913534911834628 15706992 2 14996292379033308149 1577012 14 16877940560104678402 15961568 22 17095242484366834012 16994733 274 16443060603962941780 18335252 114 17603584119748899004 18603816 31 14907889505772768197 18681886 176 18336542810902679392 20105231 36 18272372010357218327 2026 5 16343430518444249486 20567600 247 16415482614881807334 21150785 3 18273215291981283750 21267235 1 18340494460219975891 21344244 246 17275112674419705838 21637258 2 15626224602620734538 21756936 100 16660651786367778266 21792961 116 18410019823102538202 22122407 14 15430330117457781060 22393880 68 18340482356595966738 23559900 14 18201158853827992584 23569943 247 17200528321062258574 23576562 1 17969507189303159868 2838139 119 15936415572022303950 3004659 81 18410295822628682632 3103668 31 18119528997089727411 3383291 50 12607401096374539780 4058900 60 17822293440021693435 437815 12 17775571931609920176 504579 68 18409164419839962565 59755656 215 18411698764562680358 6201320 82 16879344511757334653 6328613 192 18040156223436911276 9953998 17 10953460738618064301 > 585.96 20.86 2.03 1.77 23.5 0.26 0.05 -2.42 17.63 -0.84 -0.24 -0.26 -0.12 0.14 > 1217.95 > 333.5 > 2 5 10 $$$$