23275328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 10 10 10 11 11 11 12 12 13 13 15 15 16 16 16 18 12 13 14 14 15 17 17 18 19 11 12 15 20 13 16 21 14 18 14 19 17 22 17 23 24 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 10 11 12 15 20 3 1 11 10 13 16 21 3 1 12 1 10 14 18 3 1 13 2 11 14 19 3 1 15 5 10 17 22 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 -1.3078 -1.5249 -1.6879 -3.5177 1.7885 3.41 4.1004 -1.4417 -1.3778 0.5567 0.4867 -0.8757 -0.9654 -1.7607 1.9127 1.6814 2.7296 -1.0946 -1.1117 0.6443 0.6227 2.3951 1.4398 2.0169 -1.4058 2.3685 2.0349 0.3656 -2.3001 1.6689 -0.4559 -2.9349 -0.6206 0.101 1.1501 -0.5464 0.9956 0.7159 -0.6367 0.8408 0.3026 -1.278 -0.3655 0.6633 2.1565 -0.7403 0.0831 1.7337 2.4448 -1.5996 1.8753 0.4216 0.2588 0.9194 -0.9018 -0.4723 -2.9646 1.0337 -0.1334 0.9817 -0.6666 0.6592 0.8761 -1.0376 -0.0528 -0.3313 -1.3107 1.9751 0.2862 1.8542 -1.7901 -1.5766 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0163274000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 94.5561 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.24 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18339083692227635195 10948715 1 17917157108463603537 12173636 292 17989207027527108720 12403814 3 15430035495422347244 12423570 1 16266865184319336323 12592029 89 17701556016609427471 13024252 1 15936412251458792881 13140716 1 17823706467182343536 13299463 15 17899112069705099590 14142880 1 18116994592315880320 144361 1 17316741472409024926 14817 1 13175372261611792555 15309172 13 18340217271324954505 15852999 172 17388783549151982114 15881359 60 18193818371833756547 16945 1 18191560082203044509 18981168 100 15358536307632018686 20511035 2 17389651999949897672 20645476 183 17560526083898889520 21524375 3 17680970912590515396 22344851 12 9575300137229846937 2334 1 17536890127366087540 23419403 2 16821119710019720149 23557571 272 18125722529066024938 23559900 14 18202284728275929472 2748010 2 17605831409076952012 5845 1 12205869345446347695 598444 67 17536051964334684683 81228 2 18189055454844591041 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 407.84 4.75 2.55 2.23 4.22 0.71 0.53 -0.79 -0.05 -0.68 -0.07 -1.34 0.03 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 805.957 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 239.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 3 5 8 4 2 6 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.29 12 0.43 13 0.43 14 0.58 15 0.29 17 0.58 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.29 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 5 10 11 15 16 17 rings 7 10 11 12 13 14 18 19 rings 19 5 0 5 0 0 0 0 1 1