70432404 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 8 8 8 8 8 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 2 2 3 4 4 5 6 6 6 7 8 8 9 9 10 10 10 11 12 12 13 14 14 14 16 16 17 17 17 7 10 14 15 11 16 31 15 7 8 11 9 12 18 13 19 15 20 21 17 13 22 23 16 24 25 26 27 28 29 30 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 27 28 29 30 31 -0.3088 3.0803 -1.372 5.6733 1.8738 -2.4367 -1.5209 -3.671 -1.8395 0.8478 -2.1235 -3.9895 -3.0738 4.2337 1.9646 5.3794 -2.7173 -4.4104 -1.1399 1.1497 0.6526 -4.9519 -3.323 4.0076 4.5015 6.2743 5.1023 -3.68 -2.8352 -2.0312 6.4087 -0.2274 -0.2358 2.2354 -1.3013 1.3448 0.3148 -0.6204 -0.108 -1.9784 -0.7399 1.7369 -1.466 -2.4012 0.6108 0.2621 -0.0798 2.6537 0.5973 -2.7182 -1.6724 -0.9012 -1.7953 -3.4583 1.5637 0.7867 0.5491 -0.32 3.039 2.1237 3.4883 -1.7184 0.9007 -0.2385 0.7963 -0.2459 0.9337 -0.065 0.417 -0.5584 0.4057 0.2426 -0.0638 -0.5697 -0.0877 -0.1986 0.371 -0.9128 -1.1267 -0.9275 0.7853 0.7299 -0.8243 -0.9504 -0.0942 -0.6893 0.8497 -0.9106 -1.944 -0.7824 -2.0757 -1.3006 -0.7265 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0432B69400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.2521 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.462 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 18334584542202155578 10756046 5 18264765463380750922 12186901 62 18410007728368624173 12916754 54 18201159956990716768 14251751 93 18343018874514121038 15961568 22 17971750223780586588 17134986 127 17613989699888383317 17870717 6 18342470226690830774 19433438 38 18272373057616620782 19489759 90 18407758132332182090 1986462 14 18413393129076302956 200 152 17275387628891813250 20300324 65 18409451396849140060 20645477 56 18337395941726121913 20645477 70 17560807628507771782 20871999 31 18410849945828348117 21065201 7 18409720773272152506 21637258 2 15913034474443031519 22094290 60 18408605889581922738 2297311 6 18339370750334971351 2306618 200 18201447964681191827 23402539 116 18411416224233529527 23403322 49 18272371992306475486 23557571 272 18271813414481945285 23559900 14 18340759438153442912 2748010 2 17904178671574188915 3268164 11 18335132102934399213 3286 77 16988001733641757347 4028521 119 18187918487091837173 4214541 1 18410294679687074038 559249 180 18263921039099530458 573450 72 18260819372520963994 633830 44 16443641103737958716 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 320.51 10.04 2.48 0.91 17.02 0.81 -0.03 -2.7 -3.38 -3.07 -0.22 0.01 0.24 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 655.103 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 184.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 55 40 27 16 33 30 34 8 38 14 44 52 50 3 28 37 45 41 43 13 48 53 24 19 10 4 25 54 11 47 9 29 46 49 6 17 26 20 21 18 5 51 22 35 31 39 2 42 12 7 23 56 32 36 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.36 10 0.34 11 0.42 12 -0.15 13 -0.15 14 0.28 15 0.66 16 0.28 17 0.06 18 0.15 19 0.15 2 -0.43 22 0.15 23 0.15 3 -0.57 31 0.4 4 -0.68 5 -0.57 6 0.09 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 6 6 7 8 9 12 13 rings 17 0 0 0 0 0 0 0 1 2