12072821 -OEChem-12061804023D 73 77 0 1 0 0 0 0 0999 V2000 1.4176 -2.0787 0.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 1.5856 1.8982 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1890 1.2501 0.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8467 2.1922 -1.1083 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 -3.9384 -0.2485 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3254 -0.7426 1.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.2562 -1.1996 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0997 0.9050 -0.2114 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6269 1.3449 -0.2547 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4824 0.0506 0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7148 0.2382 -0.2205 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7393 -0.6774 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6808 -1.4559 -1.0032 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0755 2.0807 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -1.0533 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 1.6979 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 -0.2223 -0.8823 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0073 0.2934 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 0.1824 -2.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 2.0890 -1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 2.3198 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 -1.7762 -1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 -1.7245 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 -0.0191 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 1.4116 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 2.3463 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8256 0.6654 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6406 -0.9835 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3108 0.0735 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9400 -0.6430 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1079 1.2909 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 -3.1566 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1596 0.0400 1.2662 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3757 -3.2549 2.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4934 -0.0747 1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 0.4697 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 -0.3408 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 -2.2015 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 2.8776 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0745 2.5363 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 -0.7160 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8074 -1.9177 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 2.3769 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5484 1.8930 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1401 0.2515 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 1.1278 -2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7682 0.2968 -3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 -0.5647 -3.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 2.6386 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 2.8401 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 1.4233 -2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 3.0922 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 -2.5689 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 -2.0507 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0885 -2.3787 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 0.1674 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4433 0.6376 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 -1.0557 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2263 3.0936 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8998 0.6583 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6640 -0.0399 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6092 1.6734 -1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6624 -1.8138 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6787 -0.8107 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0957 -1.3092 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6132 -1.5974 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0606 0.2911 2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -3.4834 2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 -2.3204 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0813 -4.0590 2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4084 0.1657 2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3457 -0.7461 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6770 0.8343 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 32 1 0 0 0 0 2 25 2 0 0 0 0 3 31 1 0 0 0 0 3 33 1 0 0 0 0 4 31 2 0 0 0 0 5 32 2 0 0 0 0 6 33 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 12 22 2 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 23 1 0 0 0 0 17 29 1 0 0 0 0 17 45 1 0 0 0 0 18 25 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 30 66 1 0 0 0 0 32 34 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 M END > 12072821 > 0.8 > 1 3 2 > 29 1 -0.43 11 0.14 12 -0.28 13 0.28 17 0.14 18 0.06 2 -0.57 21 -0.29 22 -0.29 23 0.14 25 0.49 26 -0.14 29 -0.12 3 -0.43 30 -0.29 31 0.71 32 0.66 33 0.7 34 0.06 35 0.28 4 -0.57 5 -0.57 52 0.15 53 0.15 59 0.15 6 -0.56 66 0.15 7 0.14 9 0.14 > 5.8 > 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 18 27 28 hydrophobe 5 11 12 17 22 23 rings 5 3 29 30 31 33 rings 6 7 8 11 12 14 16 rings 6 7 8 9 10 13 15 rings 6 9 10 18 21 25 26 rings > 35 > 7 > 1 > 0 > 0 > 0 > 1 > 1 > 00B8377500000001 > 126.6581 > 50.847 > 10 15 18410856594316441985 10006869 2 18129090130775530229 10165383 225 18334584568673423678 10674148 151 18202002162678374960 11115154 58 11170182156171884127 11534866 41 17967821565575772019 11578080 2 17534327956489087556 12236239 1 17346596395663217445 12422481 6 18410845560424132940 12788726 201 17060062484886836777 13073987 5 18339649932732835633 13140716 1 18268425922362641444 13540713 4 18043802083308089445 13583140 156 18410017654423271035 13692114 37 18262520428373250555 13782708 43 16008742520095946577 14068700 675 12468622925091837158 14114211 68 18263101993273413390 14790565 3 18266737068503147292 15840311 113 17917998299320642137 17349148 13 17458348563040681053 17492 54 10231752349356102770 17980427 23 17703503415338491437 20511986 3 17845920901325357221 21033648 29 18334851689331965173 21421861 104 18336256839306238802 21792934 111 18335144164432070313 22956985 138 17461144467114376850 23559900 14 18042410135963199071 23569914 152 11462583031461407739 3178227 256 18410011044542403808 3411729 13 18131072653329798020 34934 24 18130780174699558006 350125 39 18413671314324908116 3680242 22 18413100663478735682 376196 1 17558820939502826048 392239 28 18337662113971864034 4093350 32 17131843031642669367 4112364 45 18058995268240716200 4144715 1 18263374586262588651 4340502 62 18410576197176004043 465052 167 16877656877419799288 5104073 3 18200867504083073698 59755656 215 18273218573742629380 6086070 43 17559369471193129241 70251023 43 18054522300874826022 > 685.07 16.23 3.07 1.82 24.25 2.14 -0.08 -4.25 8.9 -3.38 0.64 -0.61 0.07 0.51 > 1482.115 > 373.8 > 2 5 10 $$$$