2838012 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 8 8 8 8 8 7 7 7 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 1 1 1 4 -1 8 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 24 26 26 26 15 24 26 25 50 8 8 11 13 14 15 17 18 23 10 11 15 27 12 28 29 30 31 13 32 33 34 35 16 36 37 19 20 21 38 39 22 40 41 23 42 24 43 44 45 46 47 48 49 25 25 51 52 53 2 1 1 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 9 10 11 15 27 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 4.3509 -3.4559 -5.6063 -5.0965 -6.4236 0.5383 5.3992 -5.2952 2.9775 2.7744 1.8569 1.3723 0.3053 -0.5187 4.2968 -1.8769 5.2895 6.7402 -2.9459 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1.5826 0.6693 1.1881 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002B4DFC00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.2427 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.753 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18336265760100856356 10835480 77 18273490174600348400 11089746 13 10303816488808054366 11315181 36 18261109707899278405 11524674 6 17489585666863800511 11545043 162 18060416966734881227 11796584 16 18131354107422834606 12166972 35 11959719482539586450 12236239 1 18186239532583320861 12616971 3 17167865283432024756 13533116 47 17489305219006537734 13782708 43 17560797796885033023 13911987 19 14129068001547251670 13914758 101 14261354609709662979 14251757 5 18412825789772125337 14840074 17 16950284000995409575 14933364 13 18412826889289183428 15183329 4 18343022159921041272 15537594 2 17385438808773152611 17093844 174 18131064956716742264 17349148 13 12967127241991882669 17844677 252 18340493360439484756 20681677 155 18335700529155693515 21033648 29 17346305029798817481 21267235 1 18188494683162352907 21623969 137 17704078412928223078 21792961 116 17060063606395779972 220451 1 18040713667447766434 23035841 295 18259982686731372424 23522609 53 17822877315530833516 23536379 177 18411981347688380616 23559900 14 18272082816400714304 23569943 247 17242440626101735090 24771293 8 17895754132163621700 3004659 81 18341614777107105382 4073 2 18261959643436013898 4214541 1 18411136948164120717 4340502 62 18202558506766191254 5104073 3 18337383941793303784 5265222 85 18057328499598708958 57724786 102 16128090182543937833 59755656 520 16587744252234468737 7226269 152 17988926626672056505 7495541 125 17987517177477366104 7970288 3 17763179542059602783 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 490.78 17.59 2.59 1.19 11.3 1.81 -0.46 -1.79 0.67 -3.23 0.09 0.87 0.2 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1014.588 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 5 139 125 105 142 35 77 27 119 95 10 124 87 141 14 134 51 83 115 57 69 37 31 86 72 104 88 143 80 138 127 145 32 129 12 152 132 75 39 8 148 56 62 60 117 90 50 41 153 23 33 96 85 113 46 99 131 59 91 136 43 24 94 36 3 133 140 89 28 34 126 150 22 123 116 128 21 106 47 151 102 135 48 146 112 42 19 1 45 30 111 55 65 118 120 67 66 147 109 144 44 13 53 108 17 110 101 2 49 71 74 54 114 122 6 63 103 70 40 18 7 97 98 68 92 79 100 52 78 64 38 149 84 107 121 11 81 130 76 61 16 4 20 15 9 25 29 82 137 26 58 93 73 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 25 1 -0.57 11 0.27 13 0.27 14 0.41 15 0.57 16 -0.14 17 0.3 18 0.3 19 -0.15 2 -0.36 20 -0.15 23 0.13 24 0.08 25 0.08 26 0.28 3 -0.53 4 -0.52 42 0.15 43 0.15 5 -0.52 50 0.45 6 -0.81 7 -0.66 8 0.91 9 0.06 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 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 6 16 19 20 23 24 25 rings 6 6 9 10 11 12 13 rings 26 1 0 1 0 0 0 0 1 4