3081548 -OEChem-09042103133D 57 62 0 1 0 0 0 0 0999 V2000 3.9836 -1.4150 -0.9839 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 -3.4829 -0.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0617 0.2441 -0.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0526 -1.5562 2.4041 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2797 -0.4693 1.6035 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0125 2.4304 -2.1453 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4378 1.0298 -0.7489 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7722 1.8263 0.5306 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2652 1.9768 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 1.3041 -0.5280 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8935 -0.4138 -0.4943 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5556 0.8791 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0835 -0.5120 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.0127 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 3.4418 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7054 1.3299 2.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2212 -0.6567 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6382 -1.2462 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 0.0473 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8628 -2.4088 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 -1.1122 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 -2.3408 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 -1.0103 -0.1657 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9564 -1.1341 1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4495 -1.0191 1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 0.4469 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1441 -0.1547 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0320 1.3278 -1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5133 0.0946 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3988 1.5798 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1384 0.9607 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 1.4707 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3037 2.7678 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 2.0197 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 1.0767 2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6290 0.9814 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8373 -1.2642 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1834 -0.8459 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 3.5517 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2396 3.9604 1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2425 3.9743 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 1.5880 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 0.2438 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 1.6971 2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -0.5903 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9918 0.0684 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5987 -1.6653 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2039 1.0140 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 -3.3683 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1187 -1.7832 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 -0.3365 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 -2.1023 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -3.3752 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4599 1.8104 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2040 1.1563 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7593 -1.1022 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9560 2.4881 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 22 1 0 0 0 0 2 53 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 25 2 0 0 0 0 5 29 1 0 0 0 0 5 56 1 0 0 0 0 6 30 1 0 0 0 0 6 57 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 31 55 1 0 0 0 0 M END > 3081548 > 0.8 > 5 51 37 31 43 25 45 8 64 14 27 20 62 59 28 30 18 60 53 23 49 44 57 26 21 11 58 13 61 12 41 56 22 38 3 65 19 2 40 33 52 55 36 7 39 54 63 24 6 1 29 48 34 35 9 46 15 32 4 17 16 47 10 50 42 > 30 1 -0.36 10 0.11 11 0.28 14 -0.11 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 -0.14 22 0.08 23 0.42 24 0.06 25 0.42 26 0.08 27 0.09 28 -0.15 29 0.08 3 -0.36 30 0.08 31 -0.15 4 -0.57 48 0.15 49 0.15 5 -0.53 53 0.45 54 0.15 55 0.15 56 0.45 57 0.45 6 -0.53 > 2.4 > 13 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 9 15 16 hydrophobe 4 7 8 9 10 rings 6 1 7 10 11 14 18 rings 6 14 18 19 20 21 22 rings 6 26 27 28 29 30 31 rings 6 3 23 24 25 26 27 rings 7 7 8 9 10 11 12 13 rings > 31 > 0 > 5 > 0 > 0 > 0 > 1 > 63 > 002F054C00000005 > 115.0746 > 71.396 > 10 15 18187085091411017168 10319926 262 17748545944051192275 10674148 151 16588030096401109746 10763959 59 18408887338936860812 11135609 149 17200525009319739644 11135609 99 11311790432251781316 11211813 89 18412549787348595302 11545043 162 18113624516182889024 11595378 159 16153419520048619517 12128747 34 17677046837248161146 12166972 35 17203612562593261256 12236239 1 16487258755296307215 12403259 415 18408889546333402717 12596602 18 15502380040641952069 12769317 202 18272082773313579223 12778500 126 17023455331819540624 12925494 130 18197499528781083409 13402501 40 18335980895946926653 13583140 156 17096625751582954454 13782708 43 18335425702947216907 14848178 96 18059008505303957288 15003188 100 18343012320219772141 15142383 8 18186793674466036352 15183329 4 17561081406033006917 15238133 3 17530681005274339628 17913733 40 18342463634011249507 1813 80 12613030561285204458 19304671 126 17394698724790250253 20511986 3 16415192347880207721 20554085 129 17458897142682330673 20715895 44 18343575248898699800 21033648 144 17846493794196763892 21033648 29 18409161142938372176 21223535 225 17701834193167526929 21315763 76 17846773014262708328 21792961 116 18337965481077364662 21859007 373 18188759570300536356 22122407 14 17917445177038378401 23516275 137 15430889674919996672 23522609 53 15358559452962610830 23559900 14 17750524979114082711 23569943 247 16985772809357745854 2838139 119 18337940234621262693 335352 9 18272655649912478742 4371632 12 16843301648551079387 474 4 17917998299584269242 508706 21 18263081166402169927 5104073 3 18268987760368160274 5265222 85 17750819803492688574 57724786 102 18200042861915128352 6086070 43 18342443855449214610 8509985 295 18342172276620200272 9995097 60 18408608054319409903 > 602.75 16.04 2.8 1.72 10.85 0.01 -0.51 6.28 0.24 -1.34 0.31 1.42 0.24 3.44 > 1362.272 > 317.7 > 2 5 10 $$$$