8572 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 8 8 8 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 2 3 3 4 4 4 5 5 5 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 7 25 6 13 26 6 7 8 6 11 12 9 10 17 13 18 13 19 14 20 15 21 16 22 16 23 24 1 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 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 0.9345 -0.6041 4.6473 0.8615 -1.7112 -0.513 1.5064 1.4308 2.7907 2.7149 -1.6019 -2.9701 3.3949 -2.7513 -4.1195 -4.0099 0.9063 3.322 3.1803 -0.6428 -3.0831 -2.6666 -5.0999 -4.9048 1.5532 4.9666 -1.0519 -2.2575 1.1031 -0.4823 -0.2616 -1.0564 -0.5132 0.0563 0.0241 0.5935 1.0891 -0.8494 0.5773 1.8517 -0.0867 1.2639 0.0703 0.0121 1.0232 1.5867 -1.8993 2.9033 -0.544 1.8576 -0.9723 1.0081 2.0533 -0.6895 -0.0129 -0.2752 -0.178 -0.3944 0.9397 -1.4071 1.0287 -1.3181 0.1533 -0.302 -0.1003 0.3606 -0.0947 0.2366 -2.3577 1.9774 -2.2009 0.2604 -0.5592 0.6187 -0.1912 0.3982 2.7994 0.901 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000217C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 52.1569 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18272651195504300297 11031198 65 16487255465124570356 11132069 177 18409172086826233541 11471102 22 15719388430275855244 11578080 2 11527104413425467154 12236239 1 18113896078343425119 12251169 10 15502378945456602072 12788726 201 17393342313456081074 13538477 17 18261666086136109151 13764800 53 18342186544316863323 13965767 371 17901394385325271981 14739800 52 18198324343075022264 15207287 21 13406785640659602921 15309172 13 16298385786006323850 15775835 57 18334295353100444168 16945 1 18339091500145915367 1813 80 17533209757680749698 18186145 218 17346330270904897255 19862831 5 12463569586350464501 200 152 17167855396591486079 201361 129 18187642453791217946 20233049 118 18272086089318813672 204376 136 16805612511670062040 20510252 161 18202570566317063761 20645477 56 18200876279043988076 21524375 3 18333455347717793246 21713013 43 14188993593338775981 22854114 59 16587743139806315697 23048698 100 17821725018411213945 23402539 116 18202275926906816948 23402655 69 14979684260238249905 23526113 38 16916798387266975390 23557571 272 17845376711662503831 23559900 14 17917999356647079102 25 1 16343708715854321582 26918003 58 15357697492002982541 276578 36 18113340790870278754 2838139 119 17916011559878818016 3060560 45 14908172032515721196 4340502 62 17167872941902123417 474 4 17678180605999385108 7364860 26 17913493437147031687 77492 1 18113613508192394983 81228 2 17127021862371433207 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 311.66 7.41 1.56 1.23 0.37 0.13 0.25 -3.23 -0.01 0.87 -0.03 -0.96 0.2 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 682.496 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 168.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 26 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 26 0.45 3 -0.53 4 0.09 5 0.09 6 0.4 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 donor 1 2 acceptor 1 3 donor 6 4 7 8 9 10 13 rings 6 5 11 12 14 15 16 rings 16 0 0 0 0 0 0 0 1 12