25245324 -OEChem-09042106313D 56 58 0 0 0 0 0 0 0999 V2000 -0.2367 2.0500 0.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 1.0362 -0.5080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 -2.0639 1.8062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 -0.6193 2.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6026 -1.3071 -1.9624 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1416 3.3387 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 1.2505 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 1.6039 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 3.6940 -0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 0.0191 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 -0.5128 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2691 2.8854 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 0.7163 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 4.3784 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 3.3332 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.8612 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 -1.4574 0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 -0.3554 1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -2.2572 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5333 -2.3586 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7675 -0.4428 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 -0.8104 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8231 -1.6479 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5733 -3.2289 -2.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1829 -0.9406 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2587 -0.2977 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2562 -1.7068 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4078 -0.4208 -1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4054 -1.8300 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4811 -1.1870 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 4.6590 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2153 3.2076 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 4.1514 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 5.3930 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 4.3674 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 3.0882 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 2.5637 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 4.3006 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -0.8954 1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0199 -2.1686 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5392 -2.8361 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3047 1.5848 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.1804 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5807 -0.2356 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 -1.0441 2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6263 -2.3774 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0974 -1.0032 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7891 -1.0189 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -3.7276 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3365 -4.0063 -2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8152 -2.6277 -3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 0.3260 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2140 -2.2159 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4634 0.0860 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2346 -2.4299 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2420 -1.8716 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 13 1 0 0 0 0 2 42 1 0 0 0 0 3 16 1 0 0 0 0 3 43 1 0 0 0 0 4 18 2 0 0 0 0 5 30 1 0 0 0 0 5 56 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 12 2 0 0 0 0 9 31 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 M END > 25245324 > 0.8 > 1 56 140 128 86 59 122 20 25 37 133 8 80 38 31 81 116 93 83 125 113 34 74 126 111 101 137 41 131 105 47 51 136 55 27 118 5 123 73 11 127 13 139 52 24 16 58 7 18 64 143 104 94 134 95 87 82 65 92 124 22 90 76 46 144 69 6 119 9 3 49 15 79 120 14 54 2 132 30 110 109 21 67 44 102 91 129 117 115 66 4 35 72 71 28 12 135 108 107 53 26 32 48 98 10 45 106 142 62 88 39 43 85 96 77 40 61 50 57 130 114 75 17 63 78 103 89 42 112 97 141 68 36 29 84 138 23 19 70 60 100 121 145 33 99 > 40 1 -0.36 10 0.09 11 -0.14 12 -0.18 13 0.08 16 0.08 17 0.28 18 0.47 19 -0.29 2 -0.53 20 -0.28 21 -0.14 22 -0.18 23 0.14 24 0.14 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 0.08 31 0.15 32 0.15 4 -0.57 41 0.15 42 0.45 43 0.45 44 0.15 45 0.15 5 -0.53 52 0.15 53 0.15 54 0.15 55 0.15 56 0.45 6 0.42 7 0.08 8 0.03 9 -0.29 > 5.4 > 10 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 3 20 23 24 hydrophobe 3 6 14 15 hydrophobe 6 1 6 7 8 9 12 rings 6 25 26 27 28 29 30 rings 6 7 8 10 11 13 16 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 72 > 0181368C00000001 > 94.0272 > 50.776 > 10693767 8 18412261748696979254 11115154 58 18412263909402951217 11331351 85 17987254247652845849 11386260 185 18263064661544225509 11497681 19 17774171094125832974 11720765 8 18341609377832736425 12166972 35 18060136565869350539 12623949 98 17703518709954168966 12925494 130 11022738750989382643 13009979 54 18202293480870867665 13383661 66 17988365853945749358 13402501 40 17604980606627112541 13757389 114 17763201141528898252 13782708 43 17774439361587490862 14347329 18 15647050465247374163 14400156 266 17098038448823116442 14508225 48 18334303041577389020 14556957 393 18042992911881064460 14931854 50 17967805038356428309 15183329 4 18187079529729309275 15210252 30 16878216558645211405 15475509 35 16486970657860737350 16708801 149 13122443065264392263 16988056 13 17969492891816688389 16989378 47 17986981663411321462 17909252 39 18410852153293695840 18365409 1 18048882888229371277 19438510 23 12396593956937331006 20775438 99 18051958514024784023 21279426 13 18187071850755006725 21641784 216 17604436184798246044 221357 26 18187352260558546797 22289505 5 18042111202440282501 23536364 44 18187923920035770653 23559900 14 18263914605422832459 244849 19 17415816047680626120 24771750 20 17394748601264555124 255183 451 18338803415900539831 340366 18 18340482382661604807 4353968 344 18191310374013367318 437795 70 18262800649297780837 437815 12 18410008836675895645 46194498 28 18187922949705243711 54076057 255 14851597783348885423 5969126 39 18339084779218370782 70251023 43 18412547583233644458 > 588.04 15.54 4.56 1.92 12.96 5.45 -0.04 -19.45 10.24 -3.17 1.64 0.36 -1.05 1.19 > 1268.967 > 325 > 2 5 10 $$$$