7111 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 7 7 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 9 23 24 10 25 26 4 5 7 6 8 11 15 12 16 13 17 14 18 11 13 12 14 19 20 21 22 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 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 4.9235 -4.9235 0.7233 -0.7233 1.421 -1.4209 1.4207 -1.4208 3.5131 -3.5132 2.8159 -2.8158 2.8156 -2.8156 0.9215 -0.9215 0.9213 -0.9213 3.3486 -3.3485 3.3481 -3.3482 5.4296 5.4297 -5.4296 -5.4298 -0.0002 -0.0002 0.0001 0.0001 1.167 1.1669 -1.1667 -1.1667 -0.0001 0 1.1668 1.1668 -1.1669 -1.1669 2.0906 2.0905 -2.0903 -2.0903 2.0804 2.0805 -2.0806 -2.0806 -0.8458 0.8456 -0.8461 0.8453 0 0 0 0 0.3126 -0.3126 -0.3125 0.3125 0 0 0.3125 -0.3125 -0.3125 0.3126 0.5921 -0.5921 -0.5921 0.5921 0.5643 -0.5642 -0.5643 0.5643 -0.2272 0.2258 0.2257 -0.2272 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001BC700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 65.831 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410569587105401248 11132069 177 18336539516567700761 11471102 20 18343300370806931484 11615757 297 17632861944514922960 12032990 46 18410579482709596513 12251169 10 18410855473013063734 13380535 76 18410856563935231079 13581323 91 17967530168511767781 14144814 61 18410855425768423643 14252887 29 17632304449776687422 14325111 11 18410573976582758477 15219456 202 18412262830727303821 15309172 13 17632863035584575599 15442244 35 18124317099491420402 16945 1 18410855464423129094 17802600 8 18410570686616866624 18175812 5 18410856606884430046 18186145 218 18339364045991054093 18522853 276 18343864411497670240 200 152 17775281668876517687 20201158 50 18413109450396487922 20279233 1 18410862061493155586 20510252 161 18340487755849996665 20528008 55 18411134753620221191 20645477 70 18201440216602959382 21267235 1 18410865355733019651 23402539 116 18410565193875610055 23402655 69 18271519802265363717 23557571 272 17968095278971207972 23559900 14 18338514124062173246 474 4 15793155868327923988 5104073 3 18410856525280052168 53812653 166 18411416211401310058 57812782 119 18410854360616553508 6333449 129 18408882940911117111 69090 78 18342171181145349639 8809292 202 18261678163478579330 9709674 26 18411143540849651951 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 278.15 8.17 1.41 0.66 0 0 0 0 0 0 0 0 0 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 606.026 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 152 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.9 10 0.1 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.9 20 0.15 21 0.15 22 0.15 23 0.4 24 0.4 25 0.4 26 0.4 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.1 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 6 1 1 cation 1 1 donor 1 2 cation 1 2 donor 6 3 5 7 9 11 13 rings 6 4 6 8 10 12 14 rings 14 0 0 0 0 0 0 0 1 1