5897 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 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 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 17 17 17 16 12 16 27 4 6 18 19 5 8 7 9 7 10 11 12 20 13 21 14 22 15 23 13 24 15 25 26 17 28 29 30 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 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 3.9994 3.449 -0.9969 -0.025 -0.7228 -2.332 -2.1435 1.3581 -0.033 -3.5979 -3.232 2.0531 1.3647 -4.6948 -4.5138 4.3094 5.758 -0.8799 -0.8802 1.8162 -0.5505 -3.7391 -3.1082 1.9153 -5.7019 -5.3837 3.8868 5.9782 6.4002 5.9651 -1.661 0.6313 -1.6897 -0.5281 0.7006 -0.9751 0.4253 -0.5742 1.9014 -1.5343 1.2817 0.6365 1.8619 -0.6708 0.723 -0.4741 -0.0545 -2.2921 -2.293 -1.5515 2.8549 -2.6093 2.3594 2.8002 -1.0795 1.3747 1.5503 0.5168 -0.9391 0.561 -0.0032 0.001 0 -0.0008 -0.001 -0.0001 -0.0007 -0.0007 -0.001 0.001 -0.0002 -0.0005 -0.0004 0.0015 0.0008 0.0012 0.003 0.9054 -0.9049 0.0001 -0.0009 0.0016 -0.0004 0.0001 0.0023 0.0013 0.0021 -0.9031 0.0306 0.8829 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000170900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 58.6364 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.536 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18342452660285087351 10968037 39 18408888451681166628 11315181 36 18202569484212067616 11401426 45 18412823585968300092 12032990 46 18410294726388447225 12236239 1 17822010900335561104 12403259 226 18340481296403845041 12715332 25 18059575844998824183 13140716 1 18339932622863459809 13288520 33 18411983559116288878 13675066 3 18271522086781529824 13690532 89 18410575093258307761 13862211 1 18410569587163345574 14115302 16 17822302313539748678 14251731 8 18408040697608119764 15042514 8 18266462203782019083 15099037 51 18409729564706281639 15196674 1 18410575123344379205 15442244 35 18411139164356767201 15536298 74 18342174522313394808 16945 1 18050568748902087973 17804303 29 18412265059963276801 17834072 33 18409169952290712916 17834072 8 18408035204603417717 1813 80 17458065945845094206 18186145 218 17458617960432023141 18522853 276 18342739619576208912 19141452 34 18202001057574249487 200 152 17989484134848763055 21029758 11 18342736321094307017 21267235 1 18410301327774540043 21279426 13 18194119607849378119 221490 88 18191030203640292227 2297311 6 18272663320528799268 23175994 123 17346602979837688784 23366157 5 17898003783818243148 23402539 116 18272082799083324855 23463225 33 18409730672670661420 23559900 14 18342734161200634376 23622692 118 17915167147437527047 296302 2 9727641604921785185 3004659 81 18187930535192884294 335352 9 18410573985911269205 34934 24 18338230470877615019 4214541 1 18410856551134517345 4463277 17 18410294726995316540 5104073 3 18411982502533352809 559249 180 18335134246249881450 69090 78 18273210924057767151 7364860 26 18196653115038064704 77779 3 18409450305747988288 8809292 202 18261115231142786115 9709674 26 18192150627564208595 9981440 41 17255118372615936840 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 339 10.15 1.82 0.61 7.01 0.16 0 -2.06 0.01 -0.35 0 -0.04 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 751.211 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 183.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.57 10 -0.15 11 -0.15 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 0.57 17 0.06 2 -0.55 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.37 3 0.29 4 -0.14 6 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 donor 5 3 4 5 6 7 rings 6 4 5 8 9 12 13 rings 6 6 7 10 11 14 15 rings 17 0 0 0 0 0 0 0 1 2