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0.3792 0.02 0.7202 -1.0321 -1.4114 -0.9085 -1.7275 -2.2633 2.0356 -2.2549 2.0298 -0.1118 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032C5EF300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.5295 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.824 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18339360765390881541 10319688 140 18411701006377554655 10319688 45 17907017274766822176 10411042 1 18195524783815722662 11014199 57 18124878945727975952 11056379 131 17331124893198836646 11488393 25 18408609170789263962 11719270 70 18267015244491242009 11763715 3 17978255784688203510 12788726 201 17324931356619856946 13785724 45 18198066880674101263 13955234 65 18340768247009969897 14790565 3 17834112331105764997 14844126 61 17326903876380285720 15328684 2 17131010741214487403 15400415 2 17978227489760720185 15419008 42 18043783529894045845 15927050 60 18197497544063035615 16992752 21 18051983524379017254 16993438 75 17325204525425846379 17138139 8 17679028088667079578 17492 89 18412543176818712089 17859628 70 18411419548559198401 19319366 153 18056475286506456629 19427546 62 17905889536667594673 20028762 73 18270116962903957632 20609170 109 16885771140279108514 21133410 32 16302094404426025970 22311459 1 18410856607090632364 22956985 138 18337103463612735946 23845131 108 17620186972102513017 249999 5 18340764931115882098 255183 451 18200033932398324374 3178227 256 18338801246620393016 32027 91 18337387142024155511 4461854 278 17254576300973184867 49967989 163 17546454375674593790 6058803 2 18202291316719332233 613672 6 17978768148116379199 6673363 416 18125452913402211926 6679774 75 18190443052400798618 6695519 79 17765166346959347169 6697151 62 18122878994660131655 6700243 42 17196596407414833750 7970288 3 18122622747932089807 9658208 31 17478050918110847448 9777508 108 17116629398445184257 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.3 14.09 9.85 1 36.57 2.81 0.08 -15.57 0.44 -20 0.66 -0.13 -0.78 1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1154.666 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.1 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 18 66 44 52 80 38 2 19 63 32 36 83 26 56 61 64 31 65 25 9 74 50 58 60 70 75 30 82 43 54 34 57 7 42 22 13 71 12 8 81 79 46 16 47 14 45 69 29 35 40 78 27 48 23 41 3 72 37 55 20 73 15 11 68 33 51 17 10 6 24 28 53 59 76 77 62 4 21 5 49 67 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 0.27 11 0.28 12 0.28 13 0.37 14 0.72 15 0.26 16 0.04 17 -0.18 18 0.41 19 0.18 2 -0.56 20 -0.11 21 0.51 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.81 4 -0.87 41 0.4 44 0.15 45 0.4 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.62 7 -0.87 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 22 hydrophobe 1 3 cation 1 4 donor 1 7 donor 4 4 5 6 14 cation 5 1 15 16 17 20 rings 6 2 3 8 9 11 12 rings 6 23 24 25 26 27 28 rings 6 5 6 14 15 16 18 rings 28 0 0 0 0 0 0 0 1 6