69527074 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 17 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 2 2 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 17 17 8 5 13 16 5 8 9 6 7 16 10 15 11 12 18 13 19 14 20 14 21 22 23 17 24 25 26 1 2 1 3 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 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 -1.2645 0.3083 0.4972 -1.3344 0.0763 1.0742 2.3952 -2.0311 -1.9937 2.674 -3.3872 -3.3499 1.6046 -4.0467 3.5193 0.7553 4.5031 -1.4674 3.689 -3.9454 -3.8634 1.7682 -5.1026 3.5327 5.2889 4.5372 0.2967 1.9652 -2.858 0.2954 0.6333 -0.3279 0.1056 0.1218 0.1437 1.4679 -0.2036 -0.1817 2.3487 -0.3554 -0.8241 -1.7265 -0.901 0.2754 1.852 -0.3427 -0.2999 3.4214 -0.6089 -1.5298 -1.6415 -0.2378 -2.5566 0.2025 0.2106 0.1796 0.2004 0.2169 0.2366 -1.0162 1.3993 0.2391 -0.9923 1.4233 0.2218 0.2275 0.255 0.2134 -0.6608 2.3419 0.2586 -1.9147 2.373 0.224 0.2464 1.0827 -0.5579 -1.5185 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0424E62200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.2722 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18410007753911834377 12236239 1 17704354377118552905 12596599 1 18060423538077237319 13140716 1 18339076120480075370 13538477 17 17274532256548797997 13862211 1 18411135797672405306 15209289 33 18201444657656899058 15219456 202 17968090962682010233 15309172 13 18336546126559097769 15848702 151 17774732952313100182 16945 1 18410008827584885339 1813 80 18058745619452002172 18175812 5 17821729472308156567 18186145 218 18412541041655502504 19422 9 17775283910712289831 200 152 18273207600058827121 20028762 73 18129946805227470231 20344682 1 17676207970195399639 20645477 70 18410565206391285663 21061003 4 18408608041323770689 22094290 60 16732703826627928724 22112679 90 17274816986868307601 23402539 116 18271242708571896294 23419403 2 16592859236573582848 23493267 7 17095518444468294744 23557571 272 16877947105418559735 23559900 14 16298656197310966378 23598291 2 17989205970912386941 23728640 28 15670124434016533099 2748010 2 18192435384027743778 3286 77 18335142028820039153 34934 24 18053387599841035000 474 4 17485067928209697456 77492 1 17704072936391038129 81228 2 16390680647331115394 8272917 22 18342462496187281067 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 341.76 6.68 1.95 1.46 0.92 0.18 0.85 1.35 -0.06 1.59 -0.24 -1.36 -0.09 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 734.077 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 186.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.16 14 -0.15 15 -0.18 16 0.48 17 -0.3 18 0.15 19 0.15 2 -0.62 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.56 5 0.31 6 0.07 7 0.03 8 0.18 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 6 2 5 6 7 10 13 rings 6 4 8 9 11 12 14 rings 17 0 0 0 0 0 0 0 1 1