208924 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 17 8 8 8 7 7 7 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 4 -1 7 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 16 14 37 6 15 7 8 9 13 16 18 21 10 22 23 11 24 25 12 26 27 12 28 29 30 31 14 32 33 15 34 35 36 17 18 19 38 20 39 21 40 41 1 1 1 1 1 1 1 1 1 2 1 2 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 2 1 1 1 1 14 2 15 13 34 2 1 6 -1 3 16 1 17 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 -1.5585 2.2398 0.3176 -6.2516 3.5192 -0.8362 -5.3032 4.5206 3.9874 4.8403 4.29 5.2964 3.1896 2.5627 1.2925 -1.7924 -3.0903 -4.0966 -3.2262 -4.4364 -5.4647 5.4433 4.1586 3.2132 4.8836 3.9504 5.6211 4.6795 3.3611 6.2759 5.4194 4.0757 2.487 3.2759 1.4839 0.8929 1.5617 -4.0702 -2.4354 -4.5793 -6.4319 1.2639 3.3106 1.3033 -0.7198 -0.1448 0.6921 -0.6459 -0.1897 -0.8643 -1.6319 -2.3285 -2.4494 1.2404 1.9844 1.3206 0.628 -0.0014 -0.0689 -0.4865 -1.0694 -1.1429 0.3235 0.2927 -0.8406 -0.3867 -2.0979 -1.6408 -2.8311 -2.8431 -2.0891 -3.5003 1.7905 1.264 2.1124 0.3024 1.9147 3.2417 0.2873 -0.4381 -1.4646 -1.5798 -1.9181 0.1468 0.0637 -1.3418 -0.2723 0.5671 -0.4949 0.8024 -1.4651 1.1989 -1.1429 -0.0042 -0.607 0.5745 1.1018 -0.3134 0.0854 -0.8415 1.3585 1.7178 0.784 0.5013 1.7148 -2.2416 -1.8828 1.6411 1.9679 -2.0353 -0.8656 -0.3416 0.2795 -0.953 -1.451 1.3929 1.4578 1.9328 -0.547 -1.8592 2.0999 2.7186 0.9855 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003301C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.1804 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 17203055196213511993 11128504 68 14634873062781202315 11595378 159 15482676749322299642 11796584 16 17967248689345864706 12107183 9 17986128317944878801 12363563 72 18339088077768980864 12596602 18 16056880225607922498 12633257 1 18060426836596257391 12839892 36 15841557383868582925 13533116 47 18130789005410833249 13914758 101 17988644065680296025 13955234 65 18198341956250528208 1420 369 18202285762730148946 14251751 18 17822006485156985274 14251764 75 10230595636954050234 14341114 328 14979376419090493650 14528608 73 12901547957321472251 14848160 33 18411982434399262318 15183329 4 17095521760341283295 15475509 8 17603864469418181221 17844677 252 18187648033286609597 17857418 61 17846494855243427663 17870717 6 17385724703888441099 1813 80 18131077004522305836 193927 3 18340213990349780754 20369508 70 18407758149390784128 20403669 9 18408886204975765038 20567600 234 11671772776303434843 20645477 70 18410852191948414260 212916 134 13830137174081455557 21315764 119 16733257941992325887 21682296 61 18271247105848748358 22061861 79 18333729135125167135 2215653 11 18186514419644422455 22224240 67 17845644976343263656 22849339 104 16154282740235953691 2303208 19 17749398108960752331 23557571 272 17676472973762008004 23559900 14 17603586356699015437 239999 70 17896034502663434096 2916195 48 11455894654932328987 3004659 81 17894915101321399098 3089732 80 18334020492495117611 3421961 26 18413670227687483288 345986 75 17632306661221005072 34797466 226 17095809948700043893 44062 13 18117559526712731300 46194498 28 17894350008179434260 6025842 7 18338799043634570244 7064713 232 15769774637118900814 7970288 3 18270121193574241510 960060 61 16732989717195146322 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 401.49 14.92 2.49 1.59 7.45 0.77 0.23 -10.74 0.67 -3.75 -0.11 0.6 -0.2 1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 810.357 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 235.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 137 66 90 105 31 160 139 96 129 29 46 157 74 158 51 133 153 132 152 67 37 44 32 69 25 91 138 23 141 40 30 36 113 79 6 146 140 112 154 18 97 63 142 13 7 56 126 114 107 65 68 147 93 4 70 136 125 159 61 144 42 89 88 130 83 87 59 15 100 84 151 11 64 149 119 82 72 156 85 123 2 34 35 86 106 19 101 57 49 98 127 117 145 75 121 95 52 102 155 38 94 39 104 20 55 48 109 80 118 161 131 22 8 103 27 9 77 60 116 120 128 108 24 135 47 124 115 3 78 62 76 41 148 50 111 150 17 5 99 71 21 122 143 53 28 81 45 26 134 110 33 73 16 12 92 58 54 43 14 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.21 13 0.27 14 0.28 15 0.28 16 0.57 17 0.09 18 -0.06 19 -0.15 2 -0.68 20 -0.15 21 -0.06 3 -0.22 37 0.4 38 0.15 39 0.15 4 -0.75 40 0.15 41 0.15 5 -0.81 6 -0.51 7 0.57 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 2 donor 1 4 anion 1 5 cation 1 6 acceptor 6 5 8 9 10 11 12 rings 6 7 17 18 19 20 21 rings 21 1 1 0 1 0 1 0 1 1