320316 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 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 6 8 9 10 10 12 12 12 13 13 14 14 15 15 16 16 17 11 4 10 11 6 8 11 9 7 8 7 9 12 13 14 18 19 20 15 21 16 22 17 23 17 24 25 2 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 2 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 -0.0087 0.3122 -1.7803 -0.2765 -3.6731 -2.7202 -3.8767 -2.372 -1.5672 1.7059 -0.4195 -2.207 2.3426 2.4609 3.7353 3.8536 4.4907 -2.8337 -2.8301 -1.4442 1.8213 1.9916 4.2331 4.4422 5.5752 2.1783 -0.172 0.8003 -1.4389 -0.2652 1.754 1.0964 -0.4079 -1.5616 -0.0949 1.0326 -2.9113 1.0392 -1.1517 1.1167 -1.0742 0.0601 -2.9414 -3.1048 -3.6915 1.8552 -2.0429 1.9908 -1.896 0.1186 0.2038 -0.0152 0.0757 -0.131 -0.0214 0.1647 0.1048 -0.0357 -0.1421 -0.0108 0.0973 -0.2652 -0.514 0.4974 -0.5093 0.5022 -0.0012 -1.1611 0.6128 -0.3385 -1.0022 0.9059 -0.9192 0.8992 -0.0012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004E33C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 58.6393 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.512 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18334850645412071890 10616163 171 18411983602335688806 10967382 1 18338798918526221318 11132069 177 18412259541135815544 12236239 1 18113337509905440182 12251169 10 18408602543981727726 12403814 3 17894346666325482437 12500047 106 18412819175142414648 12553582 1 17908138025014087014 13140716 1 18341614883637113305 13380535 76 18342739576705917191 13538477 17 18408881850010561846 13760787 19 18334581265305645510 14115302 16 18410017636874273172 14144814 61 18409167692905624640 15196674 1 18410012126140822040 15375462 189 18260829323511776330 15442244 35 18264486192223163170 15536298 74 18411419510284261856 15669948 3 18341609356114683254 15775835 57 18334862705643062260 16945 1 18340483465024225625 17804303 29 18343303699285357633 1813 80 17024594383491516150 18186145 218 17530960298254579002 19050596 39 18334572460712353026 19422 9 18261955245062429038 20279233 1 16558751217674603790 20510252 161 18129664084493121481 21267235 1 18408895039844825234 21501502 16 18336545027232144630 23402539 116 18272641329900546485 23402655 69 18333733516155280996 23463225 33 18408322159852876718 23557571 272 18129952281526030326 23559900 14 18272650130842319658 2748010 2 17908695482193927157 3312278 4 18410858801887174210 335352 9 18266177228015922846 34934 24 18409442609551780720 4214541 1 18410292514817880430 474 4 17459196351373551476 5104073 3 18409447012088308938 537710 114 18411422803881002488 54173680 148 18338799051849782947 57096353 35 18190463959832129062 69090 78 18409727339823544867 7364860 26 18269275669263889086 74978 22 18339639044056816520 9709674 26 18343025475752319342 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 314.1 7.51 2.26 0.66 3.04 0.7 0.01 -0.25 -0.04 -1.56 0.05 0.22 0.03 -0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 694.071 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 168.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 21 1 -0.57 10 0.12 11 0.64 12 0.06 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.11 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 0.56 4 -0.51 5 -0.34 6 -0.42 8 0.1 9 0.47 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 acceptor 1 4 acceptor 5 3 5 6 7 8 rings 6 10 13 14 15 16 17 rings 6 2 3 4 8 9 11 rings 17 0 0 0 0 0 0 0 1 1