51409439 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 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 5 10 11 21 8 7 8 9 6 11 25 8 26 27 10 13 12 28 29 14 15 18 19 16 30 17 31 20 32 17 33 34 22 35 23 36 21 37 38 24 39 24 40 41 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 5 1 6 11 25 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 29 30 31 32 33 34 35 36 37 38 39 40 41 1.0626 3.0738 0.9049 -0.6784 2.3069 1.7193 -1.0043 0.6229 -1.7906 -0.2511 3.4221 -2.3004 -2.1393 -0.6218 4.7627 -2.4914 -1.7287 -3.3188 -1.7557 5.2707 4.2044 -3.7925 -2.2293 -3.2478 2.7722 2.5122 1.3302 -1.4491 -2.608 -2.7485 -0.062 5.3076 -3.3574 -2.0033 -3.7616 -0.9627 6.2869 4.0907 -4.5868 -1.8054 -3.6169 0.9794 -1.2575 -1.1407 0.318 1.0617 0.9782 1.5082 -0.0585 -0.5116 1.9466 0.0535 -1.4217 2.2532 3.1207 0.1809 3.4228 3.8604 -0.9923 -2.6966 -1.1365 -1.975 -1.838 -3.5424 -3.113 2.0525 0.758 1.9577 -1.1297 0.0685 1.9938 3.4646 1.1063 3.9946 4.7677 -0.0067 -3.0458 -1.4373 -3.0488 -1.5045 -4.5352 -3.7717 -1.3991 -0.2052 2.0638 1.1807 -0.0611 1.3499 0.4463 1.5407 1.6439 -0.6634 -0.2866 0.5641 0.8193 -1.3407 -0.5672 0.1439 -0.9309 -0.2869 0.4121 -0.6645 -0.4364 -1.29 -0.5909 -1.442 -0.1516 2.0777 1.6574 2.4853 2.0783 1.679 -2.2082 -0.6871 0.4646 -1.4607 -0.1774 1.0676 -0.8745 -0.4055 -1.9514 -0.7093 -2.2227 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 0310721F00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.4738 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.458 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 12296479824024673133 10871710 139 18334864878733276039 11552529 35 18273220776886908232 11578080 2 17988634216576891280 11720765 8 17983844868975969005 12035759 4 17968647238029185849 12156800 1 16479034300741263111 12160290 23 18188758445214381345 12422481 6 17907615486987235363 12553582 1 18120111712265028894 12633257 1 16987741093556960395 12788726 201 18334849498407546267 13004483 165 18340199790686993863 13681431 1 17903349656454380669 14251751 93 18117844300213652168 14251757 5 18334849520336115727 14863182 85 16831206088616586049 14910302 57 18272922817762191546 15475509 8 18341884239234531687 15849732 13 18339938077746005163 17357779 13 18341882039214049030 1813 80 18265329697618811427 20602899 9 17985262976471169945 20775530 9 18055349394984372742 21344244 181 17984134864713893661 22620623 9 18339369565329906740 23114952 82 17397538088560812695 23419403 2 17346016957488687080 23557571 272 18194379277340664392 23559900 14 18200587115938888864 238 59 16672157879010196589 25222932 49 14829921181932226063 26353 1 18116706507579440029 3027735 51 18200025136653591711 3298306 158 17325497600913550694 38695281 34 17689716355237565661 4280585 95 18265319793788145586 44062 13 18194972846706996670 46194498 28 17538829692006225335 463206 1 18121221149446980550 6913067 236 18125708227062605216 7399639 24 17912907655675128744 81228 2 18335413608282206425 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.04 7.68 4.64 1.59 9.61 1.6 0.35 -5.87 -2.59 -5.38 -1.76 -0.43 -0.06 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1039.874 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.3 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 3 39 33 15 31 26 27 35 40 19 29 16 32 5 13 4 18 28 20 6 34 36 38 24 7 30 21 37 8 12 10 14 17 9 11 25 1 23 2 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.33 10 0.1 11 -0.04 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 5 0.41 6 0.06 7 0.12 8 0.57 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 5 2 11 15 20 21 rings 6 12 18 19 22 23 24 rings 6 7 10 13 14 16 17 rings 7 1 4 5 6 7 8 10 rings 24 1 1 0 0 0 0 0 1 2