20801204 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 17 16 8 8 8 8 7 7 7 7 6 6 6 6 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 1 1 1 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 19 19 20 20 21 22 22 22 23 23 24 24 25 26 26 27 28 28 29 29 29 30 31 32 32 33 33 34 31 34 18 29 16 18 10 30 14 15 18 11 16 44 17 19 22 25 12 13 35 14 36 37 15 38 39 40 41 42 43 17 20 21 23 21 45 24 25 46 47 26 48 27 49 28 27 50 51 30 52 53 54 55 31 32 33 56 34 57 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -1.1344 0.8593 -6.1543 0.4983 -5.8786 2.7048 -4.1529 -0.8192 2.7415 3.4162 -2.0643 -2.6574 -3.0743 -3.2168 -3.6278 0.4087 1.5878 -5.4337 3.6499 1.7457 3.0464 2.9731 4.9463 3.7704 2.5456 5.6451 5.0681 1.2817 -7.4803 1.4352 0.4659 -0.8424 -1.5311 -0.7228 -1.8477 -1.9088 -3.4716 -2.617 -3.9093 -3.7037 -2.4116 -4.3991 -2.8461 -0.8538 1.0151 2.4873 4.0442 5.4084 3.3328 6.6544 5.6313 0.3978 -8.0849 -7.4466 -7.9307 -1.3029 -2.5676 7.3928 5.2611 -2.2334 -1.3949 0.0188 2.9502 -1.4398 -2.1402 -1.2956 1.8266 -2.0112 -0.606 -3.0781 -0.3787 -2.8055 -1.8129 -2.0294 -1.1246 -1.7508 -2.9755 -2.8112 -0.1987 -1.3096 -3.4651 1.1021 -1.9729 -3.0343 1.7124 -1.9952 2.8707 3.8756 3.8961 5.0647 5.8929 -2.1695 0.1622 -0.483 -4.0742 -3.0868 0.6006 -0.3785 -3.5451 -2.9082 -2.429 -3.716 -0.3834 -0.1743 -0.4852 -4.2937 -1.6549 -3.5346 1.3541 -1.5106 -1.3843 -2.961 3.1198 5.2807 -1.3562 -0.8104 -1.1411 2.6213 -0.867 -0.1111 -0.3208 0.8934 0.6839 0.292 1.6164 1.4522 1.1751 0.0484 -0.224 1.4655 0.6153 -0.7839 -0.2451 -0.3711 -0.9244 1.6011 -0.5328 -1.9412 1.0006 -1.5456 -2.2402 1.078 -1.6272 0.3631 0.1158 0.5464 0.1104 -0.6369 2.68 1.6772 2.1781 1.2011 1.8874 -0.0004 -0.6956 -0.456 -0.985 -0.0794 -0.6687 2.5591 1.8359 -0.0012 -2.4905 -1.7943 -3.0236 1.5849 -0.8548 -2.5342 -1.871 1.1452 0.3368 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013D66B400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.6467 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.84 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 17466455198697045997 10815517 723 18126583231859341177 11093857 51 17838338840976173584 11374522 363 17471285631876232781 11386260 185 18339910624367978751 11445158 3 17765197029800384763 12788726 201 18189899699438948035 14114211 80 16683477905310837499 14289585 56 18200875063188988254 14556957 393 17903397816540006358 14681490 219 18410854347942895165 15081414 286 18265345082075549913 15082195 135 17980748661296248775 15264996 19 17903646176854907181 15444296 8 18199754639475613973 16988056 13 18337952410420919692 18365409 1 17904776478966065060 20775438 99 17335034786696135390 21344244 181 16832075226651421262 21857420 4 18335702775608660932 21860390 5 18338794649318251198 23559900 14 18340483482357790459 25223398 141 13710024101718299648 3388396 114 18121251837700123708 376196 1 17468184991588874731 4066623 53 18409163290690714628 4173938 77 18340770442271372103 4353968 344 18195553454046458998 437795 70 18268717108429018359 46194498 28 18340763836026263991 5081480 168 18198370461494491683 53794403 172 18119525690185390303 54728670 133 17760033624860020088 6608658 132 18192714437027858945 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 662.02 11.97 9.78 1.85 8.28 23.56 -0.05 -17.35 9.04 8.37 3.95 -0.62 -1.3 1.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1421.651 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 24 118 78 43 116 33 75 22 55 66 108 87 95 60 61 102 9 16 72 109 36 86 128 54 11 25 18 96 13 90 114 81 83 64 21 111 58 94 122 73 17 76 69 5 59 97 79 45 14 93 115 19 125 41 100 98 85 74 40 127 99 48 82 37 77 67 68 27 29 103 105 53 47 31 91 3 123 20 70 124 12 28 120 106 112 121 89 113 92 26 42 80 49 6 57 56 32 10 88 38 52 119 101 84 62 63 8 117 107 7 44 51 110 30 71 4 23 15 126 34 39 104 2 65 35 46 50 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.12 10 -0.41 11 0.3 14 0.3 15 0.3 16 0.71 17 -0.24 18 0.78 19 -0.15 2 -0.08 20 -0.15 22 0.44 23 -0.15 24 -0.15 25 0.11 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.43 30 0.14 31 0.04 32 -0.15 33 -0.15 34 0.16 4 -0.57 44 0.37 45 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 56 0.15 57 0.15 6 -0.02 7 -0.66 8 -0.73 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 10 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 cation 5 2 31 32 33 34 rings 5 6 10 25 28 30 rings 5 9 17 19 20 21 rings 6 19 21 23 24 26 27 rings 6 7 11 12 13 14 15 rings 34 0 0 0 0 0 0 0 1 2