54711207 -OEChem-04242418323D 42 44 0 0 0 0 0 0 0999 V2000 -2.9581 -2.5306 0.6800 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 -3.1125 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 1.5994 0.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 0.1907 0.2424 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 -0.3594 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 -0.7063 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2205 0.1309 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 0.4708 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 -1.1341 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6793 0.5095 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6024 -1.9455 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 -2.1625 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 1.3216 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0402 -1.4656 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3494 1.0354 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1349 1.4221 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 2.3130 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7515 -1.0259 -1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 2.5142 1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8123 3.4050 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0676 -1.5704 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8411 3.5056 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3120 -2.4055 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 0.3919 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0905 -1.2400 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 -0.6523 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 1.0012 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 1.2776 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2322 -0.3639 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1238 -3.1844 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8407 1.9311 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 1.2980 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3399 0.2813 -2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 0.6670 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1543 2.2441 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3544 -0.3516 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -3.8800 0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 2.5940 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6881 4.1760 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7975 -1.3614 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5162 4.3560 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2207 -2.9484 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 37 1 0 0 0 0 3 8 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 54711207 > 0.8 > 1 8 4 9 10 19 16 2 15 13 5 17 12 6 18 14 11 7 3 > 30 1 -0.08 11 0.08 12 -0.15 13 0.12 14 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.11 3 -0.57 30 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.15 39 0.15 4 -0.29 40 0.15 41 0.15 42 0.15 5 0.14 6 -0.12 8 0.62 9 0.15 > 5 > 6 1 15 hydrophobe 1 2 donor 1 3 acceptor 5 1 14 18 21 23 rings 6 13 16 17 19 20 22 rings 6 4 6 8 9 11 12 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342D3A700000001 > 72.0648 > 30.446 > 104564 63 18342735221993901843 10670039 82 18335708260925131468 10871710 139 18409453587171665381 11101153 10 18193283103588838092 11578080 2 16986906486979764341 11582403 64 15291236188912330237 12035759 4 18188495786267542932 12553582 1 18267572671517640531 12788726 201 18337098017167216379 12954195 1 18272377464374177716 13140716 1 17978775033186351434 13149001 5 17339299821985488367 13540713 5 18265042549191048626 13583140 156 16518774993291182600 13911987 19 18189048866434026030 14178342 30 18267843035371265360 14955137 171 17978237384948509115 15183329 4 18040157306618197566 15309172 13 17621314642036612641 16087824 20 18411700951629786665 16752209 62 18341604936888637378 17138139 8 17336975549653448869 17357779 13 18199734985858234271 20871999 31 18413113879272596196 21041028 32 18267588086524134691 21049683 271 17898571136381863391 21120745 212 18340496650606284925 21236236 1 18413109459476786120 21501502 16 18267012873785313034 21641784 216 18334017211139746700 21756936 100 16987448507520980312 21792961 116 18041271153771063107 22122407 14 15140965106152872782 22182313 1 17845351371893625424 22907989 373 18339908325827343165 23227448 37 18266462010011839364 23366157 5 17970345915513985162 23557571 272 18130516283841345828 23558518 356 18190171287385723299 238 59 16746460671702888717 25147074 1 18263916658000650274 266924 87 18409444773946740406 2748010 2 17906724061903422250 283562 15 18410571820583224122 350125 39 18412546530624168376 352729 6 17769363929660623787 469060 322 18335428997123258017 5252454 2 18268149760529884800 59554788 170 18198620136865431256 6438718 38 17988633048556366943 70251023 43 17773296019295836959 7237137 82 18341897406913190444 7808743 9 18336832987952876840 81228 2 18337373977679913545 > 460.46 9.63 4.14 1.19 15.81 2.06 -0.24 -0.48 -3.49 -4.88 0.17 -0.23 0.12 -1.45 > 976.555 > 257.7 > 2 5 10 $$$$