3964 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 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 19 20 20 21 21 22 22 23 18 13 16 6 7 10 8 9 11 10 14 8 24 25 9 26 27 28 29 30 31 12 32 33 34 13 15 17 16 20 18 35 21 19 36 19 37 22 38 23 39 23 40 41 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 2 1 1 1 1 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.7518 -2.1321 1.524 4.3442 -0.6883 2.4193 2.064 3.7819 3.4344 0.2226 5.6623 -0.0611 -1.1985 -2.0526 0.8503 -2.7603 -1.4088 0.6285 -0.4962 -2.7669 -4.1422 -4.1442 -4.8321 2.0268 2.5465 2.1415 1.403 4.4536 3.6998 3.3162 3.8486 6.3514 6.0986 5.6225 1.7146 -2.2851 -0.6752 -2.2516 -4.6803 -4.6802 -5.9041 4.0271 0.6145 -1.0168 -1.3774 -1.5923 -0.2564 -2.2869 -0.0787 -2.0656 -0.6572 -1.2025 0.8035 1.3677 -1.3452 1.6348 -0.3035 2.7488 3.0122 3.5693 -2.2476 -0.1693 -2.1079 -1.0707 0.7179 -0.8212 -2.9901 -2.7421 0.4086 0.5865 -1.4862 -3.0431 -0.7262 -2.1741 -0.5909 1.2148 3.1877 4.6408 -3.0775 0.6384 -2.8161 -0.9671 1.4608 -1.336 -0.399 -0.2002 -0.1322 -1.2701 0.0841 -0.5975 0.7271 -0.2013 0.4082 -0.0841 -0.6675 0.0798 0.5795 -0.529 -0.6243 0.6415 0.0356 0.8793 -0.3637 1.067 0.4422 -1.5762 -2.2036 -0.7542 0.8312 -1.3149 0.27 1.6528 1.0018 -0.2981 0.6653 1.3169 1.0855 -1.0936 0.0708 1.3581 -0.8521 1.6921 0.5811 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000F7C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.1052 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.552 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18050827959349274370 10906281 52 18198911301504828349 11578080 2 17677591168460325988 11680986 33 18192992840955201197 12035758 1 18194963182713862136 12293681 160 17691942896317331069 12553582 1 18412820291781606151 12788726 201 18262519169926155690 13027679 85 18410572864550355829 13140716 1 18123746727702694762 133893 2 17841968259891831757 13533116 47 18124320656463268043 138480 1 14879188497932982893 14142880 1 17844252826395971177 14178342 30 17973716983699278978 14347329 18 16662026081956485431 14787075 74 18187368770054415746 14790565 3 17616259520805353741 15042514 8 18194688055466523904 15420108 30 17700411665533306054 15527383 91 18339935882843617281 15927050 60 17621604238896382044 16945 1 17688873455479194685 17492 89 18192429663263999122 17980427 23 17632309943187649945 1813 80 17988938763800832822 18785283 64 18121497127023483120 20510252 161 18194399991878203266 20600515 1 18263380121990182311 20642791 105 18116425943141155068 21029758 11 18411130308471462391 21041028 32 18272375278062173001 21049683 271 18190191258956749693 21267235 1 18262246538493017246 21304253 13 18271813397666190097 22182313 1 18116976983572192989 2297311 6 18341061722547552158 23175994 123 18412831278603088407 23352939 185 18272093807063613537 23419403 2 18263061349132715165 23557571 272 18198346161160089086 23558518 356 17117751449976316199 23559900 14 18113895008912386477 23845131 108 17259919420488235105 2748010 2 18264193889538960541 3091708 16 8850102686937672992 3421961 26 18266463281380168161 352729 6 17762615092802684015 392239 28 18410569592091030442 458136 41 17761222406934564933 5104073 3 18195237824867291778 58807428 26 17620469550975132225 69474 34 18342177786599101755 7364860 26 18124602139502022109 7495541 125 18263654020708463963 81228 2 18055089665357593609 9709674 26 17974851980505006043 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 454.39 8.46 4.25 1.08 2.25 4.83 0.05 -7.66 1.12 1.42 1.61 0 0.3 1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 987.799 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 3 8 5 4 2 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.18 10 0.41 11 0.27 12 0.09 13 0.08 14 0.18 15 -0.15 16 0.08 17 -0.15 18 0.18 19 -0.15 2 -0.17 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.79 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 5 -0.63 6 0.37 7 0.37 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 2 acceptor 1 4 cation 3 3 5 10 cation 6 12 13 15 17 18 19 rings 6 14 16 20 21 22 23 rings 6 3 4 6 7 8 9 rings 7 2 5 10 12 13 14 16 rings 23 0 0 0 0 0 0 0 1 1