54711207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 9 9 10 10 10 11 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 14 23 11 37 8 8 9 13 6 7 24 25 8 11 10 26 27 12 14 15 28 29 12 30 16 17 18 31 32 33 19 34 20 35 21 36 22 38 22 39 23 40 41 42 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -2.9581 2.3266 1.6282 -0.2086 3.5511 2.1077 4.2205 1.1629 -0.6533 5.6793 1.6024 0.2054 -1.1064 -2.0402 6.3494 -2.1349 -0.9452 -2.7515 -3.0024 -1.8123 -4.0676 -2.8411 -4.312 3.6363 4.0905 4.1763 3.6899 5.733 6.2322 -0.1238 5.8407 7.3917 6.3399 -2.2664 -0.1543 -2.3544 1.74 -3.8013 -1.6881 -4.7975 -3.5162 -5.2207 -2.5306 -3.1125 1.5994 0.1907 -0.3594 -0.7063 0.1309 0.4708 -1.1341 0.5095 -1.9455 -2.1625 1.3216 -1.4656 1.0354 1.4221 2.313 -1.0259 2.5142 3.405 -1.5704 3.5056 -2.4055 0.3919 -1.24 -0.6523 1.0012 1.2776 -0.3639 -3.1844 1.9311 1.298 0.2813 0.667 2.2441 -0.3516 -3.88 2.594 4.176 -1.3614 4.356 -2.9484 0.68 0.514 0.6513 0.2424 0.7878 0.557 -0.4918 0.4719 0.0955 -0.2339 0.4371 0.1854 0.2104 -0.2975 -1.4934 1.1472 -0.7574 -1.3922 1.1163 -0.7884 -1.4289 0.1484 -0.361 1.5826 1.1596 -1.2594 -0.8963 0.5464 0.131 0.0155 -1.864 -1.2867 -2.2868 1.9177 -1.4998 -2.1407 0.4105 1.8476 -1.5432 -2.2001 0.1243 -0.1424 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342D3A700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 72.0648 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 460.46 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 976.555 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 257.7 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 4 9 10 19 16 2 15 13 5 17 12 6 18 14 11 7 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 0 0 1 3