46312080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 11 5 13 15 5 6 7 8 9 16 10 17 12 18 11 19 11 20 14 21 14 15 22 1 1 2 3 1 2 1 2 1 1 2 1 1 1 2 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 -4.9341 1.3293 4.1895 -0.913 0.4962 -1.735 -1.4497 0.9222 -3.0932 -2.8079 -3.6297 2.2915 2.6533 3.1803 3.5002 -1.3357 -0.8256 0.2259 -3.7333 -3.2263 2.6654 4.2506 0.6985 0.4952 2.277 -0.2308 -0.555 -0.8217 0.6741 -1.8571 -0.5077 0.9882 0.3973 -2.0963 0.224 -1.0414 1.3558 -1.5253 1.1424 -2.6775 -0.9666 1.6921 -3.1029 -1.2193 -0.0873 -0.087 -0.3898 0.0423 0.087 -0.9174 0.9582 0.2951 -0.9613 0.9144 -0.0454 0.3267 -0.0501 0.1518 -0.2373 -1.6443 1.7158 0.4364 -1.7091 1.6278 0.4885 0.1753 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C2AA9000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.3809 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 10465860 71 16487258802219324336 10980938 120 18411981338845121608 11471102 20 18335139752666830750 12236239 1 18202560644488948579 12346645 44 18411982494149067660 13760787 19 18272086123773335191 13760787 5 18271803489513884213 14144814 61 18201435827130168475 14415576 193 18410293584111762996 14897335 6 18410855499194434578 15342168 16 18042131006101987796 15442244 35 18053102826556001794 15669948 3 17704063023627579351 15775835 57 18342178881604830524 16945 1 18262235508958705986 1813 80 17981331084568307798 18186145 218 18408039593917731710 19026448 4 17749675099896581859 19422 9 18201435857131804935 20279233 1 16805326574000901899 204376 136 18187931758751849644 20559304 39 18059288751977887626 20645476 183 18201154451180312191 20645477 70 18338796719413581055 21499 59 18336265751310247140 21524375 3 18338513157720587090 21639500 275 18336253617932846396 2255824 54 18337953381542925354 22854114 111 18408604742888880288 22926399 37 18412545439908079721 23048698 100 18411982429719257587 23402655 69 18343019969334888949 23559900 14 18059285457727805130 25 1 18336264634755952108 449060 50 18261115183934809037 474 4 18334859463043253376 5104073 3 18335421270524624043 57096353 35 18130496535159524511 633830 44 18412550898579190406 7364860 26 18342459197515449118 77492 1 18202278070132504931 84936 182 18272366507960442552 9981440 41 17838040860983177944 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.46 7.85 1.87 0.88 2.33 0.03 0 -3.43 -0.79 -2.33 0.04 0.45 -0.01 -0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 636.482 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 158.4 Conformer RMSD 7 2010.07.16 0.4 Diverse Conformer ID List 6 2010.07.16 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.19 10 -0.15 11 0.19 12 -0.15 13 0.38 14 -0.15 15 0.48 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.62 20 0.15 21 0.15 22 0.15 3 -0.56 5 0.31 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 6 2 5 8 12 13 14 rings 6 4 6 7 9 10 11 rings 15 0 0 0 0 0 0 0 1 1