1051 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 15 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 8 8 9 9 9 10 10 11 11 12 13 14 15 15 15 16 2 4 5 7 11 12 24 25 26 16 13 14 10 11 14 12 16 17 18 13 15 19 20 21 22 23 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 2 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 24 25 26 -3.5764 -1.9746 3.2571 -4.0093 -3.7195 1.2533 -4.321 2.0755 0.2391 1.0769 -1.2007 2.4134 2.8594 0.7824 4.2852 0.5591 -1.3812 -1.5281 0.1804 4.5352 4.4688 4.9575 -0.5065 4.1521 -4.9619 -4.6122 0.1493 0.3328 -1.3903 1.2277 -1.2666 -2.9595 0.2437 1.9981 0.451 -0.6125 0.2559 -0.3722 0.9392 1.7257 1.2536 -1.9759 -0.6885 1.0464 2.5976 0.9463 2.3315 0.7612 -2.1122 -1.0648 1.3475 -1.6568 -0.3127 -0.426 -0.4957 0.812 0.4551 0.3602 -1.6124 0.1545 0.4354 0.1184 0.7655 -0.1807 -0.149 0.4396 -0.4633 0.0992 1.2882 1.4514 0.6767 -1.4839 -0.3928 0.2467 -0.1458 -0.6777 1.0128 0.5689 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000041B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 6.7231 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.633 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18410571768959064373 12119455 92 18040425625149711564 12553582 1 17761779459834877851 12730499 353 18259702281792485587 14251717 144 18411695474169163318 14576447 43 17988351676215662477 14911166 2 18341060709051243156 15442244 35 17980765935184922849 15757776 16 18342735187386081332 16945 1 18264499386257000170 18186145 218 18333453127388506137 19422 9 17989207032022146309 20645477 70 18343299232709410631 21499 59 18336264634318134828 21634736 98 17771893098446084095 221490 88 18409177601132095106 23402539 116 18201721764894560140 23402655 69 18341892974522810653 23557571 272 17022910017201984991 23559900 14 18127423448518373812 23598291 2 18130787789961546581 25 1 18408324388661276593 257057 1 17469593019466205866 2748010 2 18266198277824927938 2838139 119 16154857776174410206 3060560 45 18409722984842706236 3071541 37 18334299747358201726 543358 83 18268994172479792225 58051976 378 18412261765570269772 633830 44 18272099304669400405 77492 1 17632584833457223553 81228 2 16971381146377446850 81539 233 18114178635931683538 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 292.93 7.64 2.2 0.88 5.65 1.28 -0.16 -1.92 -1.9 -1.42 0.3 0.71 -0.1 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 595.09 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 172.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 13 12 3 14 11 15 7 10 4 8 6 9 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 1.51 10 0.09 11 0.42 12 0.08 13 0.17 14 0.16 15 0.14 16 0.42 19 0.15 2 -0.55 23 0.06 24 0.45 25 0.5 26 0.5 3 -0.53 4 -0.77 5 -0.77 6 -0.57 7 -0.7 8 -0.62 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 1 4 5 7 anion 6 8 9 10 12 13 14 rings 16 0 0 0 0 0 0 0 1 4