6483317 -OEChem-09042103093D 56 58 0 1 0 0 0 0 0999 V2000 0.6207 -2.8402 0.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7428 1.3885 0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 1.2880 0.9359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 3.3705 1.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 -4.8208 0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 3.6210 -0.6761 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5965 1.3299 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 -0.7506 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 -0.7683 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 -1.4340 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 2.7887 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 0.6491 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 0.6221 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 4.9710 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8643 -1.5166 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 -1.5356 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3342 3.8483 -0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -0.9947 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 4.8078 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -2.8569 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 -1.7862 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -3.5955 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0232 -1.4207 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 -0.7039 -1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0488 -0.7932 0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9431 -0.2076 -1.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3377 -0.2969 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6853 -1.7046 -2.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8802 -0.6546 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7850 -0.0040 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 3.0504 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 5.5819 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 5.5300 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 -1.0522 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8335 -2.5146 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5257 4.5254 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 2.9097 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 4.2819 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9002 5.7782 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6812 4.4386 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 4.1261 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 -3.4797 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 -2.3461 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 2.2757 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7776 2.1958 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 -0.8559 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7146 -1.0154 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2911 0.0210 -2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9931 -0.1378 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9429 -0.7703 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -2.2775 -2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6002 -2.2867 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3422 -0.1720 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4038 0.1528 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6365 -1.3182 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7884 0.3828 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 12 1 0 0 0 0 2 44 1 0 0 0 0 3 13 1 0 0 0 0 3 45 1 0 0 0 0 4 11 2 0 0 0 0 5 22 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 30 2 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 6483317 > 0.8 > 7 17 19 41 68 48 27 65 3 64 58 38 44 56 49 59 16 61 57 66 52 20 40 32 8 63 51 62 60 31 6 22 50 37 36 4 53 42 10 25 39 54 18 67 43 9 35 34 26 47 12 13 5 24 14 30 33 23 28 29 55 46 2 45 15 11 21 1 > 36 1 -0.23 10 0.08 11 0.42 12 0.08 13 0.08 15 -0.06 16 0.28 18 0.03 2 -0.53 20 -0.14 21 -0.29 22 0.71 23 -0.28 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.14 3 -0.53 30 -0.15 4 -0.57 42 0.15 43 0.15 44 0.45 45 0.45 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 56 0.15 6 0.06 7 0.09 8 0.03 9 -0.14 > 6 > 10 1 17 hydrophobe 1 19 hydrophobe 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 3 23 28 29 hydrophobe 6 1 8 10 15 20 22 rings 6 18 24 25 26 27 30 rings 6 7 8 9 10 12 13 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 36 > 0062ED7500000007 > 97.7143 > 50.773 > 10074138 170 15955230049883324491 102385 1 17906733965876785290 10693767 8 17987782043452397991 10906281 52 18200891637815740846 10930396 42 18122873583238969482 1100329 8 18337673130315168834 11049842 53 17688025731725081232 12156800 1 17911548426821121509 12553582 1 18411130312308033043 12788726 201 18264205820905517114 13140716 1 17834663173377476897 13911987 19 18334305240273857270 14022347 108 18408317783482072026 14289585 56 18199732675271435479 14347332 77 18053667976024029798 14508225 48 18340774758623437236 14556957 393 18118151128983906892 14790565 3 18339652152302525856 14955137 171 18336280014944662307 15081414 286 18338799030100821952 15198563 99 18266186024178121604 15439362 3 18267017448152667693 15475509 8 18057903371426795102 15775530 1 17318752522490060138 1813 80 18272095967474211926 19591789 44 18339643334713529154 20600515 1 18270699622082557406 20642791 105 17976244748151791586 20642791 13 18059580118417190248 20642791 239 18188504574334697194 20739085 24 18338529564184688409 21285901 2 17916594128947000382 21641784 216 18190193295245982516 21860390 5 18270392922784016716 22122407 14 15213891245483739406 23536364 44 18263919947476107548 23559900 14 18271802488338475306 23576562 1 18337386162639568823 24771293 8 18200581601443318176 24771750 20 17902246824948514076 266924 87 18122060901484037679 283562 15 18268712697555706002 3178227 256 18337404794213278643 340366 18 18201437033826523351 4280585 95 18411130377597510546 9981440 41 16621762249061632603 > 588.04 10.2 6.16 1.27 0.89 6.83 -0.38 -6.13 -3.93 1.26 -0.62 0.3 0.09 0.69 > 1267.556 > 325.7 > 2 5 10 $$$$