3655 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 8 7 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 11 11 12 13 13 14 14 15 15 16 4 24 9 12 10 26 27 5 7 17 6 18 19 8 20 21 9 10 9 22 23 11 12 13 14 15 25 16 28 16 29 30 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 4 1 5 7 17 3 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 2.6641 -0.3055 -0.0052 2.4043 3.5327 3.4153 1.0548 2.0978 0.9055 -0.1095 -1.3686 -1.4207 -2.5531 -2.6712 -3.7909 -3.8497 2.413 3.4881 4.5081 4.2532 3.4715 2.1522 1.949 3.5173 -2.5661 -0.8173 0.8987 -2.7435 -4.7045 -4.8108 1.5876 -1.6456 2.5281 1.0069 0.0347 -1.2509 0.3444 -1.9557 -1.0364 1.1148 0.5093 -0.8931 1.2658 -1.4983 0.6365 -0.7481 1.8035 -0.2121 0.4961 -1.9193 -1.0196 -2.3981 -2.7765 2.0508 2.3482 3.1239 2.9778 -2.5817 1.2232 -1.2487 -1.054 -0.0383 0.2504 0.2234 0.5797 -0.2353 0.1567 0.078 0.0457 0.1585 0.066 -0.0321 0.0684 -0.123 -0.0244 -0.1199 0.976 1.6481 0.3867 -0.0076 -1.3064 1.0805 -0.6332 -0.9978 0.1399 0.2939 0.2127 -0.1992 -0.0223 -0.1926 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000E4700000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 56.2589 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.65 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18411409614242138827 10411042 1 15529397928566839045 10608611 8 18411131424799228633 10618630 7 18411698760014265026 10922523 26 18410290281134251831 10967382 1 18411417332092388051 10980938 120 18411700997476162842 11132069 177 18411974758770503937 11471102 20 18410849958285696207 11806522 49 18339635758892411215 12032990 46 18411985749634265635 12382932 28 18341327829466119602 13140716 1 18339643334871726403 13221675 6 18412260653442830203 13296908 3 18411138030506428635 13380535 76 18410290328384569435 14144814 61 18412543219309462275 14325111 11 18411136939552898545 15196674 1 18411698776972627171 15219456 202 18413386518773650147 15442244 35 18195245507862007802 15536298 74 18343863303638635810 16945 1 18196089073840683579 17804303 29 18198904717335677002 18186145 218 17895189995796256535 19422 9 18411422816981792395 19591789 44 15956690896776486523 200 152 17988630914099915719 20510252 161 18201717301922347689 20559304 39 18410574028375612640 20645476 183 17897459508234399502 20645477 70 18412822461114559031 21267235 1 18411427202022543531 21501502 16 18410857672284369039 21501925 9 18410283714261248434 221490 88 18335991964067001258 2255824 54 18113339713160658426 2334 1 18411701010482345027 23402539 116 18272920614058885646 23463225 33 18410009922870149914 23552423 10 18334576828156211114 23559900 14 18269830922598895266 2748010 2 18412261722731424919 335352 9 17979354166338569399 34934 24 18340194233083591707 5104073 3 18411980252012772227 528886 8 18412256229367955283 537710 114 18411985775430430145 53812653 166 18272644692453887280 57096353 35 18339641264765938199 69090 78 18272362066874431407 7364860 26 18270396217235195200 8809292 202 18334017202634331075 9709674 26 18411140250830837094 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 313.44 6.39 2.13 0.69 1.2 0.28 0.04 -0.78 0.15 -0.37 0.07 -0.23 0.09 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 694.509 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 167.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.68 10 0.1 12 0.31 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.62 24 0.4 25 0.15 26 0.4 27 0.4 28 0.15 29 0.15 3 -0.9 30 0.15 4 0.42 7 -0.14 8 0.14 9 0.17 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 1 3 donor 6 11 12 13 14 15 16 rings 6 2 7 9 10 11 12 rings 6 4 5 6 7 8 9 rings 16 1 0 1 0 0 0 0 1 5