65127 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 27 28 29 15 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 11 11 11 12 12 13 13 14 14 15 16 16 7 8 9 10 13 15 11 24 12 25 14 26 15 27 16 28 29 12 13 17 14 18 16 19 15 20 21 22 23 1 1 1 2 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 11 3 12 13 17 1 1 12 4 11 14 18 1 1 13 2 11 16 19 1 1 14 5 12 15 20 1 1 15 2 6 14 21 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 25 26 27 28 29 -3.6436 0.5198 1.0352 3.6717 2.9389 1.9894 -2.0935 -3.5746 -3.9959 -4.5666 1.2946 2.6849 0.2198 2.9117 1.7651 -1.1567 1.2632 2.7989 0.155 3.883 1.7288 -1.1447 -1.4541 1.0587 3.4795 2.0366 2.3967 -4.4121 -4.9215 0.1496 1.0408 -2.583 -1.6185 0.8449 2.8583 0.282 0.1449 -1.3866 1.1698 -1.2703 -0.8224 -0.3122 0.6559 1.4896 -0.6428 -1.326 -0.9894 -0.3688 0.9943 1.4179 -0.5495 -1.6605 -2.5507 -2.5487 0.7286 2.8973 0.1424 -1.6966 0.0503 -0.0884 -0.4053 0.2775 1.3612 -0.3033 -0.3999 1.666 -0.3115 -0.5495 0.0857 -0.3727 -0.4465 -0.057 -0.628 0.1216 1.1801 -1.451 -1.5418 -0.4321 -1.721 1.2126 -0.1482 -1.3769 0.0683 1.7035 0.5783 2.1767 -0.2147 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FE6700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 2.3417 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.153 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18410575067683812782 10608611 8 18334294288423224093 10980938 120 18411420622016211886 11471102 20 18409727339770784629 11615757 297 18343027700671381257 12346645 6 18410856581436516076 12654215 9 18261952955675899508 13380536 305 18337962280740887044 13922767 16 18409727348323782740 14123255 52 18049445043529043620 14144814 61 18343303660867983211 14251717 144 18410570716882039527 14325111 11 18410012178060224877 14415576 193 18409450301690495621 15442244 35 18339364041706688169 15501101 241 18187366523506445236 16945 1 18335133224316359102 18186145 218 18272663345760422223 19050596 39 18202568371683779451 200 152 18201430385944544839 20279233 1 18113623365759576171 20606313 2 18409448068296848102 20645477 70 18409444752714354335 20671657 1 18339366391328118908 20871998 22 18125444107758736598 21524375 3 18053949738272399564 21639500 275 18339354279330544093 21730867 7 18408042918027032023 221490 88 18335710493448593739 2255824 54 18410862079005282414 22854114 111 18412546522049589997 23402655 69 18412262818217085045 3060560 45 18201158763243438750 5104073 3 18410855469187771067 581208 293 18410290345527047669 6333272 397 18266177425331177971 633830 44 17530965782790529607 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 280.3 7.6 2.16 0.91 8.1 0.24 -0.33 0.35 -0.71 -1.69 0.33 0.23 0.12 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 547.087 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 169.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 37 17 30 36 34 39 5 29 21 32 15 38 13 22 35 19 8 7 4 28 18 10 25 12 26 11 33 6 14 3 16 24 31 27 2 20 23 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 1.51 10 -0.7 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 2 -0.56 24 0.4 25 0.4 26 0.4 27 0.4 28 0.5 29 0.5 3 -0.68 4 -0.68 5 -0.68 6 -0.68 7 -0.55 8 -0.77 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 6 2 11 12 13 14 15 rings 16 5 4 1 0 0 0 0 1 1