10680 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 8 8 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 2 3 3 3 4 4 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 4 5 7 5 7 9 6 8 10 11 12 8 18 13 19 14 20 15 21 16 22 14 23 24 17 25 17 26 27 1 1 2 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 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 -0.1912 -1.8774 -2.1985 0.582 -1.5569 2.0366 -1.3814 0.0826 -3.5934 -2.3086 2.9076 2.5493 -4.3428 -3.7021 4.2815 3.9233 4.7894 0.689 -4.1096 -1.8179 2.5502 1.8983 -5.428 -4.2895 4.9559 4.3194 5.8592 0.8759 -2.817 -0.486 -0.2686 0.7459 -0.0154 -1.7034 -1.5098 -0.5586 1.9152 -0.9749 1.1851 0.6127 1.847 -0.7357 1.424 0.4636 -2.4015 -1.5103 2.8804 -1.9122 1.9475 0.5639 2.7562 -1.481 2.3572 0.6501 0.084 -0.259 -0.0401 -0.0375 0.0762 -0.0125 -0.1588 -0.1486 -0.0416 0.1923 0.5102 -0.5114 0.0741 0.1909 0.5341 -0.4875 0.0353 -0.2556 -0.1311 0.2837 0.9283 -0.9321 0.0736 0.2809 0.9456 -0.8773 0.0546 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000029B800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 52.1033 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.4 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17763463215937963551 10608611 8 18342454889420612688 10616163 171 18339644541868728302 11132069 177 18413387622553793512 12107183 9 17758671149094547672 12173636 292 18412538838215934751 12236239 1 18113616785278711608 12251169 10 18335419058626839812 12390115 104 18058187045917566929 12403814 3 17967810540098913893 12500047 106 18342170072821942290 13140716 1 18196659720713077267 13167823 11 18334011696638900474 13380535 76 18342458110424584151 13583140 156 17168141226512086633 13760787 19 18335423495612984166 14897335 6 18410856542613011678 15042514 8 18338803441607345163 15196674 1 18410293596801479376 15442244 35 18336261246163970618 15536298 74 18271245993636555662 15669948 3 18341889744390795502 16945 1 18341613745861182607 17492 89 18408605894073017466 1813 80 17023749979935929062 18186145 218 18128828438391486300 19050596 39 18261670458876618050 20279233 1 16487257681717948830 204376 136 18339646642286414961 20510252 161 18201160962150396129 20645477 56 18412829092206180752 21267235 1 18408612461119444354 21524375 3 18340485573800582831 23366157 5 18045227028835090190 23402539 116 18343292670083563957 23402655 69 18335423487107510652 23463225 33 18335419032725193158 23557571 272 18129391551775321598 23559900 14 18201724999221212126 2748010 2 18123482587651938159 335352 9 18338234839355091230 3545911 37 18412266138448259636 4214541 1 18410292510486080772 474 4 17459194152292286556 474229 33 18411983564160569643 5104073 3 18335700563752900344 573450 72 18336535088778152690 58051976 100 18335704970304806398 58051976 378 18270116803921856021 633830 44 17985831436883293909 6430166 295 18410854339363347560 69090 78 18409727348371236003 7097593 13 18188476970496055410 7364860 26 18054510205497632727 77779 3 18408605863991447536 7832392 63 18409166636660408284 9709674 26 18342463642395455918 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 338.11 9.04 2.14 0.68 4.22 0.59 -0.01 -2.7 -0.48 -1.29 0.13 0.19 -0.01 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 754.238 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 178.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.16 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 0.09 4 0.05 5 0.08 6 0.03 7 0.47 8 -0.14 9 -0.15 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 1 acceptor 1 2 acceptor 6 1 3 4 5 7 8 rings 6 3 5 9 10 13 14 rings 6 6 11 12 15 16 17 rings 17 0 0 0 0 0 0 0 1 1