10342160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 53 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 8 8 9 9 12 12 13 13 10 11 9 19 14 15 7 8 12 11 16 10 17 10 11 13 18 14 15 1 1 1 1 3 3 2 1 1 1 1 2 1 1 2 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 2.8868 2.936 3.9591 -4.9757 -2.1312 -0.0975 0.5934 0.5733 2.6261 1.9351 1.9552 -1.5179 -2.5439 -3.8848 -2.3141 0.0624 0.0268 -1.732 4.2525 -3.0582 3.0425 -0.0238 0.0588 -0.1447 0.034 1.2318 -1.1831 -0.0045 -1.2025 1.2127 0.0545 0.0157 0.0392 -0.0723 2.1772 -2.1133 0.1136 -0.9502 -0.0246 0.1354 0.2883 -0.9249 2.5106 -0.6116 -0.429 -0.4923 -0.0079 -0.1905 -0.1272 -0.9249 -0.0392 -0.529 1.3668 -0.5241 -0.6367 -1.9915 0.3309 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009DCF1000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 33.1934 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 10366900 7 18114185224311204492 11471102 20 18410289220646633908 11471102 22 18335710429076318682 12236239 1 17632573855647240143 12403259 327 16661467666560938040 13140716 1 18266445702416583650 15375358 24 17821725065603282029 16945 1 18411426111474870670 17357990 137 17345777216730231776 1813 80 17915191113602809198 19049666 15 17895751773191834149 200 152 18202558480410799175 20201158 50 18113337487908559251 20279233 1 17894635837640916147 204376 136 18122627412213208604 20559304 39 16774076245820900502 20645477 70 18334289868500995414 21524375 3 17987239026589233588 22096605 113 18339640139537351085 2255824 54 18342739615740346702 23048698 100 18130788992278212645 23402539 116 16588292896253362855 23526113 38 18114460046267451338 23557571 272 17023179375859650454 23559900 14 18410567362365005043 474 4 18270958080646364568 495365 180 18336535118458048505 7364860 26 18412259537093991022 7615 1 17703518700957772865 77492 1 17704357662663000221 81228 2 17255960075152974262 8272917 22 18412263921696463645 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 316.73 7.37 2.94 1.25 7.16 0.05 0.85 -0.14 -0.39 -5.59 0.03 1.29 0.03 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 621.641 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 194.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.08 10 0.08 11 0.08 12 -0.18 13 0.13 14 0.49 15 0.49 16 0.15 17 0.15 18 0.15 19 0.45 2 -0.08 3 -0.53 4 -0.56 5 -0.56 6 0.03 7 -0.15 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 2 hydrophobe 1 3 donor 1 4 acceptor 1 5 acceptor 6 6 7 8 9 10 11 rings 15 0 0 0 0 0 0 0 1 2