854019 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 9 10 10 11 12 12 13 7 4 7 9 11 13 5 8 14 6 15 16 7 17 18 10 11 19 20 21 12 22 23 13 24 25 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 4 2 5 8 14 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 3.363 1.5448 -2.2125 0.5328 1.1232 2.0055 2.4306 -0.8487 1.5956 -1.9851 -1.0099 -3.2401 -3.2992 0.4827 1.763 0.3796 2.8735 1.4423 2.4308 0.6604 1.729 -1.9074 -0.1706 -4.1435 -4.2539 -0.9449 -0.2713 -1.2396 0.7737 1.7938 0.9715 -0.1993 0.305 -1.2677 0.9473 -0.7724 0.4958 -0.5917 1.2054 2.4925 2.3882 1.5407 0.5974 -1.953 -1.833 -0.7596 1.7992 -1.3202 0.9801 -0.9824 -0.6278 0.7083 -0.9755 0.6884 -0.2845 -1.2195 -0.3661 0.28 1.7599 0.7504 -0.5716 0.3573 -0.4993 1.696 0.2707 -0.8246 -1.5611 -2.0799 1.5934 1.7698 2.7186 1.4199 -0.9859 0.7098 -0.8356 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000D080300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.2666 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107287 299 16153430544965832930 11031198 65 16877663456745272278 12326174 3 16878767379489208000 124424 183 15697437711182133688 12932764 1 18187076261316907269 14128692 85 18342177773614005368 14993402 34 18411703153707851725 15219456 202 14996281388222566314 15775835 57 18334864938968203093 16945 1 17530685398582596280 18186145 218 17603598447327255404 18522853 295 17775295975470655055 19049666 15 15697172707468313177 19422 9 18338528507495872583 19786989 88 16443636790852250452 20201158 50 15698005110716379479 20279233 1 15769779043934772053 20361792 2 18261380114359956814 20645476 183 18334572452027849679 23463225 33 18200318718826254094 23552423 10 18339073925456095157 23559900 14 17417816076832945038 25 1 17312830372326246008 369184 2 11887681662847171317 5084963 1 17632864122379839929 549884 4 18334860557927468196 57812782 119 15482669057252071813 7364860 26 17916581093373006080 74978 22 18342735256279741821 77492 1 18409451370989665561 8030462 33 18113893862462229233 81228 2 14475029270971240338 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 251.7 5.06 1.45 1.24 1.62 0.15 -0.12 -0.75 1.01 -0.64 -0.13 -0.2 -0.28 -0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 532.249 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 142.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.57 10 -0.15 11 0.16 12 -0.15 13 0.16 2 -0.66 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.62 4 0.44 6 0.06 7 0.57 8 -0.14 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 3 acceptor 5 2 4 5 6 7 rings 6 3 8 10 11 12 13 rings 13 1 1 0 0 0 0 0 1 2