15981509 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 9 12 18 34 20 35 6 10 25 6 7 8 21 9 22 11 13 12 14 23 24 11 26 27 15 16 17 28 18 29 19 30 20 31 19 32 20 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 5 6 8 7 21 2 1 6 4 5 9 22 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 -1.6637 -2.9378 -4.9019 2.0388 0.541 0.6697 1.7208 -0.8846 -0.3001 2.8944 2.8423 -1.8957 1.7991 -1.2674 3.9342 -3.238 2.8964 -2.6086 3.9553 -3.5941 0.5822 0.3609 -0.0339 -0.2663 2.3731 3.9208 2.6093 1.0054 -0.5395 4.7858 -3.9988 2.9256 4.8089 -3.9017 -5.4397 2.4719 -2.8165 -0.8576 2.4385 0.5926 1.929 -0.3381 0.1417 2.9124 1.5227 0.1142 1.127 -1.5966 -1.1803 -0.7406 0.785 -2.4354 -1.5172 -2.0149 -0.5379 0.8011 1.7992 3.1042 3.877 2.5044 1.9032 1.5222 -1.9379 -1.9809 -0.405 1.5624 -3.4135 -2.6665 -2.8704 -0.0497 0.4037 -0.4784 -0.388 -0.204 0.5438 -0.222 0.2966 0.2481 0.4332 -0.9657 -0.4292 0.2518 0.9156 -0.0182 -0.6459 0.049 0.7115 -0.23 -0.0851 -0.1869 1.625 -1.2712 1.4802 -0.0867 0.7573 -0.9071 -2.0248 1.5755 -0.081 -1.2324 0.0618 1.1828 -0.2459 -0.6001 -0.3236 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F3DBC500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.3254 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18271804588830339727 10616163 171 18341054025380737894 10756046 5 18335143076739617476 10967382 1 18338236088662910433 11578080 2 17605812773752315204 116883 192 18270404871451638078 11806522 49 18409167693280242368 12403259 327 14836122173598043943 12553582 1 18411416194026586811 12788726 201 17987813929368328033 13140716 1 18412266125025288043 138480 1 14664143806106738576 14081887 123 18197761242506977888 14576447 43 18409168796881291158 14790565 3 17836371441081038273 15196674 1 18410856538312841053 15375462 189 18335148561254261153 15442244 35 18338237050888630480 15536298 74 18341612646249373560 16752209 62 18194949761004111737 16945 1 18409446960042688208 17492 89 18337956679598020578 17804303 29 18201717302048701075 18186145 218 17458059378513245339 19591789 44 16466997732065879274 20291156 8 18410855447253900398 20645477 70 18339923817769124287 20905425 154 18342462585901799972 21267235 1 18410302388626343299 21634736 98 18408327683339204886 221490 88 18263370354897375874 2255824 54 18260834842913893148 23184049 29 18412543176407398308 2334 1 18338236097263388106 23379529 103 18201453479689193238 23402539 116 18269548338871483622 23463225 33 18411139099789638110 23557571 272 18058730200582569754 23559900 14 18342450431397611776 2748010 2 16463906575652646288 2871803 45 18408888464181135108 3004659 81 18261388931827835687 314173 41 18339367460527140135 335352 9 18267022765474602669 34934 24 18199464544293914860 4280585 95 17621054062414102926 465052 167 18271530883592542095 5104073 3 18412546491916287065 6992083 37 17976832982113603424 7364860 26 18341327907055391496 7471813 234 18339909472710133438 90525 40 18269558225923258535 9709674 26 18263364857318241899 9981440 41 17758117386414250160 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 389 7.35 3.18 0.82 1.73 0.69 -0.01 -4.25 1.35 -0.22 -0.13 -0.32 -0.04 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 869.873 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 203.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 0.41 11 -0.14 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.53 20 0.08 25 0.36 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 35 0.45 4 -0.9 5 0.29 6 0.27 7 -0.14 8 -0.14 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 6 1 5 6 8 9 12 rings 6 4 5 6 7 10 11 rings 6 7 11 13 15 17 19 rings 6 8 12 14 16 18 20 rings 20 2 2 0 0 0 0 0 1 12