54687311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 11 11 12 12 13 13 15 16 16 10 15 17 9 23 14 10 14 21 8 9 10 11 12 13 15 18 16 19 14 20 17 17 22 1 1 1 1 1 2 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 2 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 0.8241 -3.6802 -5.0745 1.0294 4.9478 2.9079 0.881 -0.5762 1.6817 1.5406 -1.3654 -1.1776 3.0191 3.7242 -2.756 -2.5683 -3.3575 -0.8945 -0.5766 3.6234 3.3324 -3.0202 1.6927 2.689 -0.0264 0.0078 -2.4865 0.1139 1.1842 -0.047 -0.0323 -1.2683 1.1266 -0.0347 -0.0183 -1.2393 0.0701 -0.0229 -0.0068 -0.009 -0.0466 -0.0172 -2.1383 2.106 0.004 -3.1964 -0.0776 2.3017 -0.6177 -0.0919 0.2252 0.0744 -0.0892 -0.2016 -0.0345 -0.0314 0.9486 -1.46 0.0688 0.1307 0.8405 -1.5681 -0.418 1.93 -2.3663 0.1102 0.1125 -2.5568 -0.0449 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342764F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 45.0336 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18410573985541789324 10366900 7 17822003220818108381 11471102 20 18409444786904988612 11615757 297 18343582966770080415 11796584 16 16443058366495717778 12236239 1 17704069598932176943 124424 183 17821442465155229400 13140716 1 18266169725198465746 13538477 17 17346025779631048735 13965767 371 17056714424493252881 14115302 16 17560509720490184511 14251717 144 18411978061595294142 14386348 63 17748828505538596947 15219456 202 17894915156549143525 15309172 13 18410014351013320986 15375358 24 17821445738342360439 15653759 3 17095242535705857137 16945 1 18410582789834433957 1813 80 18057902268305587076 18175812 5 17531247296226767199 18186145 218 18343585174541604172 19049666 15 17678168300674806397 19422 9 17489590026023379623 200 152 18343576348478684951 20201158 50 18113898238727929194 20279233 1 17749111075869248075 204376 136 18337390543337300734 20600515 1 16153429424411964063 20645476 183 17917421060612070047 20645477 70 18263917761290481807 23175994 123 18259706679195672004 23402539 116 18272923930316853158 23526113 38 17895467025497413019 23557571 272 16950557736224385590 23559900 14 16588021269504935730 23598291 2 17845385361932223115 26918003 58 18040715861516801897 2748010 2 18123461679909201964 3268164 11 14908174219287090593 350125 39 17760653968102272320 474 4 17844234340952019136 568465 68 18113631091804264322 7495541 125 17095530633796529332 77492 1 17703789223430157749 8272917 22 18270684156422458095 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 338.74 8.24 1.69 1.38 0.85 0.46 -0.4 -0.43 -0.82 -1.56 0.03 2.08 -0.04 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 708.099 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 194.3 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.14 10 0.25 11 -0.15 12 -0.15 13 -0.14 14 0.62 15 0.18 16 -0.15 17 0.18 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.37 22 0.15 23 0.45 3 -0.18 4 -0.53 5 -0.57 6 -0.54 7 -0.03 8 0.03 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 4 donor 1 5 acceptor 1 6 donor 6 6 7 9 10 13 14 rings 6 8 11 12 15 16 17 rings 17 0 0 0 0 0 0 0 1 9