60187690 -OEChem-04252411103D 69 73 0 1 0 0 0 0 0999 V2000 -6.0935 0.2457 -2.0617 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 -0.1794 2.9165 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5060 -3.1265 0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 5.7956 -0.8921 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 -1.2737 0.8576 N 0 0 1 0 0 0 0 0 0 0 0 0 3.2878 -2.6917 0.1511 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8216 2.3850 0.5515 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 -0.7694 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 -1.6361 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 0.6765 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 -0.8806 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 -1.2933 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 1.0402 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 0.1394 1.1675 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9395 -2.2772 1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1772 -2.6681 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 1.8729 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 2.9208 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 -1.6357 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 0.2966 2.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 2.1783 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 3.1509 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5864 -3.1154 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 4.2458 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3641 -1.7091 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9529 3.4987 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 4.5166 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -3.5805 -1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0496 -0.6776 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0644 -2.8084 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3050 -3.9676 -1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4353 -0.7454 -1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4502 -2.8761 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1356 -1.8448 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 6.7938 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0582 -2.7005 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 -1.5875 2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 -0.1727 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0484 -0.5974 2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6559 -1.3242 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2194 -0.5920 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 0.4349 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 -2.2804 2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 -3.0214 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4718 -3.4500 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 -2.9210 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4692 -2.6247 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4563 -0.9412 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0504 1.3476 2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3727 -0.2431 3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3704 1.4034 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 3.5154 -0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8684 2.5472 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8772 3.9882 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0727 4.9979 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9668 3.7227 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -4.4414 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 -2.7680 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5587 -0.0649 3.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5182 0.1839 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -3.6180 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9710 -3.1240 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5055 -4.3001 -2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5728 -4.7886 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9955 -3.7318 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2144 -1.8971 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5277 6.6144 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 6.9018 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 7.7483 -1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 20 1 0 0 0 0 2 59 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 19 25 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 21 26 2 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 55 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 28 31 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 30 33 2 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 60187690 > 1 > 1 15 21 27 2 10 3 26 32 8 18 16 25 33 34 4 11 19 20 29 24 17 9 12 5 23 30 14 31 28 6 7 13 22 > 39 1 -0.19 10 -0.18 13 -0.33 14 0.45 15 0.3 16 0.3 18 -0.15 19 0.41 2 -0.68 20 0.28 21 -0.15 22 0.26 23 0.57 24 -0.15 25 -0.14 26 -0.15 27 0.08 28 0.06 29 -0.15 3 -0.57 30 -0.15 32 0.19 33 -0.15 34 -0.15 35 0.28 4 -0.36 5 -0.81 51 0.15 55 0.15 56 0.15 59 0.4 6 -0.66 60 0.15 61 0.15 65 0.15 66 0.15 7 0.05 8 0.18 9 0.27 > 7.6 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 5 cation 1 7 cation 5 7 10 13 17 18 rings 6 17 18 21 24 26 27 rings 6 25 29 30 32 33 34 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396642A00000001 > 102.0954 > 61.068 > 10290309 65 17327755392750159888 10675989 125 18122630723295786540 10721379 63 18338520862280071005 10815517 723 17984705511523327497 11386260 185 18266433504904883277 11477941 20 18195547917332343526 11488393 25 18264491856810123731 11578080 2 16878234150609202263 11763715 3 18265633000083947086 12633046 712 18043277745317212339 12788726 201 17756146679034496546 13009979 54 17989215819441364571 133893 2 18267883828670092083 13540713 5 17987539116080591899 13757389 114 17836376942965221268 13911987 19 17687757451030094829 140371 6 18339356478279966474 14068700 675 18130497544472148631 14114206 34 17605566448402391146 14508225 48 18340202981926835518 14556957 393 18117864117857733094 14790565 3 17687176904627342965 15021287 119 18340502062665485555 15198563 99 18195807358535572998 15684973 49 17252010642013358642 15876981 60 18119267068909153534 16087824 20 17906451031550288245 17686467 74 18271802381819543282 20101258 96 18265627476423123074 21033648 29 13988547194787586925 21133410 32 16228333739954608834 21365058 113 18411700971859639407 21583282 1 18130216177523378542 21716022 299 18340496667400441476 21927370 108 18337967679241303226 23559900 14 18341599448042213539 244849 19 17676775387452846995 24771750 20 17901954372125058988 255183 313 17623582947092885025 255183 451 18343302578325956255 376196 1 17682949251968151376 4058900 60 17902798792538891281 4280585 95 18339070472070793746 4394409 98 17829343715602729988 46194498 28 18191289663248159655 469060 322 18270123383617068267 5080951 261 17125894528103989894 5219985 13 17469596768756462117 6608658 132 17902794059389621778 6669772 16 17836093642875044164 6700243 42 17555484763779474134 70251023 43 18409451384001551539 > 680.46 11.36 8.15 1.81 8.37 13.19 -0.8 -16.24 6.24 -13.01 3.56 1.08 -0.6 -0.49 > 1474.262 > 376.2 > 2 5 10 $$$$