67442221 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 7 7 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 10 10 11 11 12 13 13 13 14 15 15 15 8 25 9 5 9 13 12 26 27 6 10 8 11 8 9 15 12 16 14 17 14 18 19 20 21 22 23 24 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 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 25 26 27 -1.1936 -2.9207 -0.6191 4.2291 0.5052 0.2902 -2.142 -1.0928 -1.9346 1.8255 1.4044 2.9161 -0.3849 2.7056 -3.5884 2.0276 1.2769 0.1708 0.1694 -1.3245 3.5429 -4.1046 -3.7376 -4.0874 -2.1223 5.0195 4.3822 -2.7351 1.6984 1.4232 0.6732 0.5367 -0.8537 -0.5243 -1.3599 0.9588 1.027 -1.7127 0.1591 2.8666 -1.2105 -0.9468 2.0949 -2.7926 3.136 3.1567 3.4264 -1.9027 -0.4886 -2.0241 -0.6254 -2.9978 0.0425 1.6719 -0.068 0.0567 -0.0215 0.0049 -0.0254 -0.0078 0.0044 -0.0251 0.0207 -0.027 0.046 0.0062 -0.0387 0.0488 0.0257 -0.0468 0.077 -0.9423 0.8594 -0.0466 0.0825 0.8769 0.1203 -0.8948 -0.1505 0.0166 -0.0387 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0405162D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.8492 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.469 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18412540990321844192 10967382 1 18338516442679536998 11132069 177 18412821361444396208 12032990 46 18410581703281833899 12382932 28 18411700958879382216 13140716 1 17906457980136622523 13221675 6 18410857702133037646 13380535 76 18412259502396993126 13897977 150 18339357444689740533 14144814 61 18410011022434622778 14325111 11 18410856521122350888 15196674 1 18410573950797000514 15442244 35 18121215385996033970 15536298 74 18342458097850801526 15775835 57 18339084787191152880 16945 1 18338797947868783239 17804303 29 18340768140110475850 193761 8 17617941773689776487 19868273 325 18410011073968949004 20510252 161 18271808994929007801 20588541 1 18341334473880973882 20871998 184 18272653445802899847 21029758 11 18342731966414161105 21029758 27 18188219817713107957 21267235 1 18410020956673126122 21501502 16 18339077082125331850 22802520 49 17985844635054134822 2334 1 18410855443249024943 23402539 116 18343010125480908343 23463225 33 18408041797056372404 23557571 272 18272944838212388412 23559900 14 18343585132304165628 2748010 2 18338801113396778615 353137 74 18335414643105092946 5104073 3 18410573951139996810 528886 8 18411412873905700977 53812653 166 18342736303898509744 6333449 129 18411697673192438292 7364860 26 17981044437791193257 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 286.99 5.25 2.6 0.59 1.66 0.51 0 -0.12 0.08 -0.91 -0.03 0.01 -0.01 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 620.378 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 158.3 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.53 10 -0.15 11 -0.15 12 0.1 13 0.3 14 -0.15 15 0.14 16 0.15 17 0.15 2 -0.57 21 0.15 25 0.45 26 0.4 27 0.4 3 -0.48 4 -0.9 5 0.12 6 0.03 7 -0.12 8 0.05 9 0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 acceptor 1 4 cation 1 4 donor 6 3 5 6 7 8 9 rings 6 5 6 10 11 12 14 rings 15 0 0 0 0 0 0 0 1 14