2564 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 28 29 30 31 32 33 34 35 36 37 38 39 17 8 7 7 6 6 6 6 6 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 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 19 20 17 5 6 7 13 14 9 19 8 9 21 7 22 23 24 25 10 11 12 15 26 16 27 18 28 29 30 31 32 33 34 17 35 17 36 20 37 20 38 39 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 5 2 8 9 21 3 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 28 29 30 31 32 33 34 35 36 37 38 39 -5.8219 0.7631 4.4195 0.0061 -0.1144 2.1254 3.0049 -1.5544 0.2005 -2.523 -1.8684 0.6512 4.7124 5.2612 -3.8495 -3.1948 -4.1855 0.9308 0.2883 0.7486 0.0389 2.2758 2.3795 2.7832 2.7363 -2.2717 -1.1168 0.7908 4.3171 4.3392 5.7957 6.3213 5.1011 5.0608 -4.6109 -3.4425 1.2904 0.1295 0.9602 1.6299 1.027 1.4385 -1.5946 0.0809 0.6881 1.7375 0.4725 -1.335 0.1294 1.1637 -2.23 1.378 2.4408 0.4891 1.5236 1.1864 -3.5197 -2.8583 -3.8479 0.1691 0.6515 -0.2828 1.7501 2.7338 -0.4145 1.4266 -1.9646 0.4671 2.2535 1.3249 2.1873 3.4453 2.4704 0.2192 2.0642 -4.2675 -3.0631 -4.8467 -0.3909 0.0388 -0.178 -1.1102 0.6342 0.2629 -0.3979 0.3761 0.1915 1.3022 -0.7807 1.1315 1.2535 -0.8301 1.064 -1.019 -0.0966 0.6933 -1.4991 -0.6456 1.7198 1.3461 -0.175 -1.473 -0.0212 2.2081 -1.5189 2.1731 1.7136 1.7973 1.4186 -0.7174 -0.4216 -1.907 1.7913 -1.929 1.3937 -2.5527 -1.0094 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000A0400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.8188 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 16156770728452939794 107951 10 18115323283998884454 10906281 52 17967829223449790149 11578080 2 15939211431985549126 12592029 89 18335981978373091642 12707595 3 17832153723345924595 12730499 353 18337963303122561881 12788726 201 17906443686665263914 13004483 165 17332522879183575950 13149001 5 17701536444633533184 13257819 101 17458610212590798197 133893 2 18123486981081534130 13681431 1 17837772231583729330 15502722 9 18338798884298150461 16752209 62 18124863805926390802 167882 2 18337957792547821086 17539 30 17766836504636810302 17980427 23 17095811026673415125 1813 80 17269198254680293799 18785283 64 18262233301318992570 18915476 22 18339091376098201131 20197701 30 18413106190690273202 204376 136 18410857680700314824 20554085 129 18058430097715752544 20600515 1 7853576845995057344 20645477 70 18266735776128921383 21033648 29 18340198708635583440 21054139 6 18199453519872326879 21120745 212 17181955756696381540 21524375 3 18338517542254455496 22224240 67 18269004235930772921 23419403 2 17551848806889557094 23557571 272 16806455691286720461 23558518 356 17835786870182497248 23559900 14 17973158431459793155 23598288 3 17536331558569088220 23728640 28 18194402419162570770 298252 57 18336263530785983224 3004659 81 13254808927783010380 3411729 13 18263079929414412249 3729539 64 18124339141902264414 3759504 43 18335985388624571056 53917941 68 18198328749141183188 559249 180 18338797918679549546 6025842 7 18340480050899719975 6138700 20 18194691367715043062 633830 44 17988100897333649884 6669772 16 18343027675192241662 7364860 26 18267304222886269987 77188 2 17543063481476921706 81228 2 17619334850548048018 81539 233 18409167675472619271 9841814 1 17829047611339206371 9862522 239 18334849571532740512 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 397.63 9.52 4.03 1.28 1.12 5 0.01 -12.37 -0.22 -3.74 -0.99 -0.02 0.35 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 822.55 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 229.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 27 40 16 32 13 38 39 18 34 29 17 8 22 12 36 15 7 23 35 26 20 5 30 2 25 14 10 28 33 11 6 19 4 37 41 31 3 9 42 21 24 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 28 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.27 14 0.27 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 0.16 2 -0.56 20 -0.15 26 0.15 27 0.15 28 0.15 3 -0.81 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 5 0.57 6 0.28 7 0.27 8 -0.14 9 0.17 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 2 acceptor 1 3 cation 1 4 acceptor 6 4 9 12 18 19 20 rings 6 8 10 11 15 16 17 rings 20 1 0 1 0 0 0 0 1 1