9991554 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 8 7 7 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 16 16 17 12 37 4 8 9 10 11 27 5 18 19 6 20 21 7 11 10 12 13 22 23 14 24 25 15 26 16 28 29 30 31 32 33 17 34 17 35 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 26 27 28 29 30 31 32 33 34 35 36 37 0.8126 -3.1029 2.2292 -1.7705 -0.8706 0.4941 1.6184 -3.7621 -3.9141 2.6937 0.9011 1.8249 -5.1253 -3.2473 3.9704 3.0968 4.1516 -1.8245 -1.2575 -1.277 -0.8534 -3.8625 -3.2027 -4.1182 -4.8778 0.3668 2.7885 -5.0798 -5.8754 -5.4928 -2.8904 -2.4161 -3.9732 4.7922 3.269 5.1312 -0.0379 1.9691 0.212 -2.1128 -0.1211 -0.6846 -1.0029 -0.1306 -0.9759 0.799 -0.8515 -2.214 1.2072 -0.6318 2.0349 -0.2992 1.7728 1.0294 -0.8388 0.7661 -1.6325 -0.0219 -1.7719 -1.3839 0.08 1.1399 -3.1388 -2.856 0.243 -0.4547 -1.4719 2.7124 1.789 2.5918 -0.8772 2.8042 1.4886 1.6313 1.1015 0.0396 -0.6317 -0.4527 0.6623 0.1955 0.1896 0.5842 -1.0279 -0.334 -0.315 0.5808 1.16 -1.6077 -0.4867 0.4339 -0.0918 -1.2833 -0.8375 1.0352 1.5343 -0.1643 1.4303 -1.8312 -0.6357 -0.4829 -1.027 1.8179 0.3832 1.7605 -0.8244 -2.276 -2.2114 -0.8959 0.7321 -0.1972 0.7855 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0098758200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.951 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.538 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18261673766038638683 10498660 4 17677321724193380805 10608611 8 18335135371689224277 10646746 165 18040992904045090989 11471102 20 18343582945406020202 11615757 297 18060421326559183811 11715629 250 18408317796203066391 12236239 1 16845301535526833651 12403259 415 18409729586286892332 12654215 9 18339634564849070924 12730499 353 18409167688911584459 13081056 2 18335986440749218197 13583140 156 17024563767919547274 15219456 202 18408321073236739335 16945 1 18200609050853651954 18186145 218 18130786788938721838 20233049 118 18335133190083558972 20645477 70 18201717297796302327 21639500 275 18202556306556012553 221357 26 18342449293189229917 221490 88 18338520712088272766 22289505 5 18269548356278498485 22943178 12 18188490173188378831 231179 274 18333725815041477216 23402655 69 18273494563407779636 23557571 272 17894635846726482725 23559900 14 17822571586303680103 25 1 18342458162116990426 2748010 2 17984714574004295074 3060560 45 18131350808734827686 3524813 1 18408318917078955557 4072396 5 18340470189823879914 5104073 3 18187927223181924833 5281201 14 18409736127289644687 6049 1 18334578997636675237 633830 44 17632584893444477120 6438718 38 16772116822049169953 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 334.02 9.14 2.16 1.1 6.57 0.16 0.08 1.49 -0.09 -0.5 0.33 0.87 0.35 1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 699.366 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 192 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 38 28 40 13 23 9 24 39 36 27 11 25 3 8 5 20 33 16 6 12 34 30 7 35 2 19 17 32 31 4 37 10 14 21 29 22 15 26 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.53 10 -0.15 11 -0.3 12 0.08 15 -0.15 16 -0.15 17 -0.15 2 -0.81 26 0.15 27 0.27 3 0.03 34 0.15 35 0.15 36 0.15 37 0.45 4 0.27 5 0.18 6 -0.18 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 cation 1 3 cation 1 3 donor 5 3 6 7 10 11 rings 6 7 10 12 15 16 17 rings 17 0 0 0 0 0 0 0 1 9