54713866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 3 -1 6 1 1 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 13 14 15 16 16 16 10 24 12 6 6 7 12 16 13 8 9 10 11 13 17 14 15 18 14 15 19 20 21 22 23 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 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 -2.1813 -3.7039 4.3681 3.6464 -1.3943 3.4333 -0.3016 -0.5672 1.0351 -1.9685 0.5132 -2.7246 2.0922 -2.9669 1.8314 -1.1114 1.2514 0.3417 -4.0031 2.6262 -0.551 -0.5449 -2.0333 -3.1414 2.8178 -1.636 0.4594 -1.613 -1.3088 -0.3769 -0.3779 1.0076 -0.819 1.4566 1.9079 -0.8898 0.0901 0.5715 1.4522 -2.7418 -1.8836 2.9819 0.8948 2.1934 -2.9992 -3.0076 -3.3305 2.9749 0.0427 -0.0483 -0.0284 0.0279 0.0106 -0.0005 0.0186 0.0088 0.0211 0.0202 -0.0305 -0.0205 -0.0009 -0.0076 -0.0318 0.0187 0.0342 -0.0522 -0.0103 -0.056 0.9229 -0.8793 0.0187 0.0424 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342DE0A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.8162 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.625 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18341608218201609328 10967382 1 18122343755160587201 11132069 177 18337949000433144672 12032990 46 18410859879691902274 13140716 1 18122348140264447395 13380535 76 18195806267693169085 14115302 16 17895761827731646183 14144814 61 18410292506154209858 14325111 11 18338517443744728448 15196674 1 18410573976577360302 15442244 35 18337390444457925554 15536298 74 18270400624082656800 16945 1 18338517550839238569 17804303 29 18342181080770491276 193761 8 18050287264818627457 200 152 17988633125897244983 20510252 161 18343865502308535377 20711985 365 18409729594760607085 20871998 184 18273496771099993847 21029758 11 18343013432663761177 21267235 1 18337963384141676674 21501502 16 18339087080614251972 2334 1 17762056944512066051 23402539 116 18271800268067249671 23463225 33 18409168796754437222 23557571 272 18272380771852534116 23559900 14 18127126369608575686 2748010 2 18195253213096458479 335352 9 18050285864970369852 43471831 8 18262515879780973963 5104073 3 18411417285285455714 54173680 148 18337392759013125747 7364860 26 18124877013024834800 8809292 202 18189899888428298827 9709674 26 18413112758012247726 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 295.83 5.97 2.62 0.58 3.87 0.01 0 1.32 0.05 -1.44 -0.02 -0.03 -0.01 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 643.087 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 161.9 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.53 10 0.05 11 -0.15 12 0.62 13 0.13 14 -0.14 15 -0.15 16 0.3 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 24 0.45 3 -0.52 4 -0.52 5 -0.48 6 0.91 7 0.12 8 0.03 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 7 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 6 5 7 8 10 12 14 rings 6 7 8 9 11 13 15 rings 16 0 0 0 0 0 0 0 1 3