5479847 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 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 13 15 16 16 17 18 18 18 14 14 14 15 28 17 8 15 24 19 10 11 12 13 14 12 20 13 21 22 23 16 17 19 18 25 26 27 1 1 1 1 1 2 1 1 1 3 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 15 4 6 16 17 19 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 27 28 -5.3339 -5.0968 -4.9851 1.7683 4.2178 1.0168 4.092 -0.3762 -3.1325 -1.2464 -0.8846 -2.6243 -2.2626 -4.6057 2.0685 3.3733 4.4407 5.8022 3.7684 -0.8629 -0.2569 -3.2858 -2.6505 1.2818 5.7091 6.3359 6.3739 1.017 -0.8858 0.4984 1.2242 1.5337 2.1091 -0.6877 -2.568 -0.4695 -0.0382 -1.4848 0.7614 -1.269 0.977 0.1927 0.2107 -0.1143 0.9434 0.5356 -1.4688 -2.4481 1.5618 -2.0717 1.9346 -1.6678 -0.1509 1.4237 0.0712 1.5085 -0.3926 1.2603 -0.7865 -0.4174 0.3024 -0.0456 0.4565 -0.0285 0.0057 -0.4266 0.3867 -0.4095 0.4038 0.0229 -0.0995 0.0448 -0.0211 -0.5285 0.2726 -0.7531 0.7635 -0.7236 0.7413 -0.0372 -1.3745 -0.8805 0.2788 -1.0334 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00539DA700000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.2791 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.482 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 18060138734732753219 11089746 13 17846211194292017000 12107183 9 17764311639434123546 12236239 1 18272653450224363406 12788726 201 17632304432080016616 13167823 11 18412823573078532702 13533116 47 18409165476681894842 13675066 3 17967817149858117495 13760787 19 18342737451092724998 13760787 5 18341608196752828255 15196674 1 18410854343726808727 15242433 33 18411138043586489886 15442244 35 18267867190567965856 17834072 33 18412823607617417830 17844677 252 18334861576082643669 200 152 18272930522928141461 20645477 56 18113896082722788677 20645477 70 18410855417769871846 21267235 1 18411990126606951278 220451 1 18412270536178409039 23402539 116 17847059986950740005 23402655 69 18341894112778379612 23559900 14 17989207075277839248 300161 21 18341324557086181118 3004659 81 18409166572325647502 34934 24 18341326790659072646 3545911 37 18408888459928196726 4214541 1 18412262852223278325 474 4 18041283274479437116 5104073 3 18411700993329045355 522135 26 18408322168854397842 5374978 207 18343577434989386090 542803 24 17703793621476805264 59755656 215 18334860498583903278 77779 3 18409729568869503419 8272917 22 18411703167131213598 90127 26 17895196562896145761 9971528 1 17894914014409590148 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 347.49 12.9 1.81 0.75 1.23 0.48 0.04 -1.72 -0.24 -1.77 0.09 0.31 -0.03 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 729.603 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 194.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 20 26 27 9 3 4 17 24 31 13 25 1 32 30 14 28 19 29 22 5 16 7 15 8 18 23 12 10 11 21 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 25 1 -0.34 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 1.16 15 0.18 16 0.08 17 0.49 18 0.06 19 0.49 2 -0.34 20 0.15 21 0.15 22 0.15 23 0.15 24 0.4 28 0.45 3 -0.34 4 -0.53 5 -0.57 6 -0.6 7 -0.56 8 0.1 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 6 8 9 10 11 12 13 rings 19 0 0 0 1 1 0 0 1 8