8655 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 8 8 8 9 10 11 12 12 12 13 13 13 5 12 6 13 7 17 11 7 9 7 10 9 10 11 14 15 16 18 19 20 21 22 23 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 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 -0.6507 2.6301 1.9951 -3.2536 -0.3221 1.3334 1.0098 -1.0068 -1.3303 0.325 -2.0583 -2.0347 3.363 -2.3792 0.5855 -1.7407 1.5842 -2.1119 -2.6109 -2.4473 2.9032 3.4162 4.3791 2.5116 -0.9471 1.7426 -1.8459 1.1924 -0.5525 0.8014 -1.124 0.2297 -1.5152 -2.1278 2.8266 -1.1917 0.4843 -2.5686 -3.1816 2.6212 3.9175 2.5135 2.4318 -2.0042 -0.2854 -1.4885 0.0745 -0.38 -0.2001 0.1124 -0.0147 -0.2431 -0.1527 -0.0576 0.0329 -0.1956 -0.0084 0.2136 0.8187 0.1391 -0.268 -0.0848 -0.1224 0.2698 -0.6638 1.1483 1.39 1.4303 0.5446 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000021CF00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.6849 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17185596815158008429 10130415 120 18335136552800495139 12423570 1 17244689401730474118 13140716 1 18410857676626718523 13380535 76 17981316794494000503 16945 1 18339367335804056054 19021347 4 17907297650432397545 193761 8 18410858767401088588 20711985 365 18409445886411302591 20871998 184 18201152174594645342 21040471 1 17978797800670200398 21501502 16 18409172112458880532 2334 1 18267024036457653447 23402539 116 18197197184267195749 23530152 11 17762905359856933469 23552423 10 18188494691303790838 23559900 14 17911524186985934662 241688 4 18410859892624127891 2748010 2 18340204197360044469 3071541 236 18119237381340516931 54173680 148 18337954493612004579 81228 2 18338240366624586043 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 244.06 4.07 3.07 0.67 2.05 0.82 0.04 -1.11 0.7 -2.71 0.11 0.2 -0.04 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 508.325 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 140.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 3 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 17 1 -0.36 10 -0.15 11 0.42 12 0.28 13 0.28 14 0.15 15 0.15 16 0.06 17 0.45 2 -0.36 3 -0.53 4 -0.57 5 0.08 6 0.08 7 0.08 8 0.09 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 5 6 7 8 9 10 rings 13 0 0 0 0 0 0 0 1 4