2435 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 35 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 10 10 11 12 13 13 14 15 16 16 17 11 7 9 22 9 10 23 8 9 12 16 14 17 8 18 19 20 21 11 13 12 14 15 24 15 25 17 26 27 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 2 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 0.5283 -3.9746 -1.6747 -3.003 3.0848 3.3846 -5.1257 -4.4807 -2.8394 -0.3771 0.7446 2.0181 -0.2275 2.1698 1.0425 4.2911 4.4389 -5.8126 -5.6586 -4.7024 -4.8481 -4.0181 -1.6844 -1.0485 1.1478 5.1326 5.4048 -2.8869 -0.8927 -0.7438 1.0405 -1.2272 1.524 -0.1447 1.168 -0.163 -0.1962 -0.9926 -0.4379 1.1771 0.9553 1.7422 -0.639 0.717 0.0175 -0.64 1.3636 2.0144 -1.8334 -1.7382 1.8469 2.8198 -1.2975 1.2005 -0.0896 0.2675 0.4136 -0.4174 -0.2354 0.0115 -0.1369 -0.5994 0.078 0.3082 0.0843 -0.0191 0.4312 0.1058 0.3294 -0.3267 -0.2049 0.6987 -0.9537 -1.6539 -0.0095 0.6392 0.6222 0.6612 0.4399 -0.501 -0.2767 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000098300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 65.1193 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.759 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 17987796285463633910 10967382 1 18411984658997422042 11401426 45 18343579659677002048 11471102 20 18412261731337073268 12236239 1 17346601872189507859 12730499 353 18334861589495059883 13862211 1 18340765958067045126 14251717 144 18341895173282107582 14415576 193 18335422352655843885 14911166 2 18412833495016975830 15196674 1 18410575080383961857 16945 1 18269570463023439752 18186145 218 18343030994484042426 200 152 17989204841736628793 20645477 70 18342459201182831558 21267235 1 18341341019353136686 21421861 104 17754738230171911739 21452121 103 18272076232743416064 21637258 2 15410620216784722700 221357 26 18412819175760100005 221490 88 18266463298512811387 22713019 99 18272941505260030102 231179 274 17749381547018251701 23402539 116 18343576361289785966 23402655 69 18341608192616259549 23557571 272 17313385574506695679 23559900 14 18272934955925254232 25 1 18408318869792058799 2748010 2 18267879448178158562 2871803 45 18411982416612842060 3060560 45 18413106147814706894 335352 9 18411138052656349294 33824 294 18410855443402337114 34934 24 18339637958221290594 3545911 37 18335139778858588749 3759504 43 17895199964769070938 4072396 5 18263910082315873970 4214541 1 18410012122415839773 495365 180 17489016180412804592 4990 188 18202288000033427686 5104073 3 18409167701527338561 543358 83 18197220239493423785 6138700 20 18265336114928185942 69090 78 18340767134413064222 77779 3 18409449189468032469 8272917 22 18270403776504191247 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 330.89 9.33 2.11 0.68 6.16 1.16 -0.01 -1.73 -1.53 -0.83 -0.01 0.1 -0.02 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 714.048 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 186.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 5 7 2 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.11 10 0.1 11 0.11 12 0.31 13 -0.15 14 0.31 15 -0.15 16 0.16 17 0.16 2 -0.82 22 0.4 23 0.4 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.55 4 -0.7 5 -0.62 6 -0.62 7 0.37 8 0.25 9 0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 donor 1 3 donor 1 5 acceptor 1 6 acceptor 4 2 3 4 9 cation 5 2 4 7 8 9 rings 6 10 11 12 13 14 15 rings 6 5 6 12 14 16 17 rings 17 0 0 0 0 0 0 0 1 3