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-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 1.9.0 OEChem openeye.com 2012.11.26 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 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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