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Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18051413963737314665 11578080 2 17676206909391654389 11582403 64 15665822573266134533 11763715 3 18117017519647534348 12293681 4 18266734689196812277 12363563 72 18408326574884396650 12422481 6 17632019649951996619 12553582 1 18343309183963973710 12633257 1 18270691990422116191 12788726 201 18047781245896168200 131258 38 17248415591124361899 13140716 1 18339925909302477464 133893 2 17982149417070385077 13533116 47 18118412980476750043 13782708 43 18042129929057493075 13965767 371 16772968999136554487 14068700 675 17895194377042940474 14341114 328 15769766996478140978 14840074 17 18059003025437338384 14955137 171 18126290976620244244 15219462 58 17904165215252143506 1813 80 18272943729620397255 18681886 176 16197372647994000509 19304671 126 17468422310919394013 19315092 285 16951103124911336072 20600515 1 17896859011840822404 20739085 24 18060143184149923908 21033648 29 17059510521465033019 21049683 118 16901829378194873792 21120745 212 18265630805339892532 21304303 282 17469576547971324292 21344244 78 17916880113770701643 21796203 349 18192458422021771602 23419403 2 17970324100583388724 23559900 14 17241040028718654999 244849 19 17898263212848623557 3187 122 18270963431827299756 3380486 145 17488727991732621704 394222 165 17484540175676042785 4058900 60 17615151187689129153 437815 12 18333445443998280707 463206 1 18113900493808313419 469060 322 17843370021722562470 484985 159 17898849041602577482 513202 73 18128259978570615646 6004065 56 18340194297962178119 6086070 43 18336249194934124415 613672 6 18410847746388757267 6669772 16 17832157382932523932 7288768 16 16615330196255191129 81228 2 18123747548036712876 9841814 1 18267323077913934239 9981440 41 16909998805750293166 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 597.77 9.5 4.57 2.31 0.77 7.66 0.89 -13.42 -4.21 -1.34 -1.68 0.58 -0.8 0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1355.565 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 305.6 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 5 16 24 19 18 21 13 22 17 10 9 20 12 15 11 14 8 23 6 7 2 1 4 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.23 10 -0.12 11 0.17 12 0.05 13 0.05 14 0.03 15 0.03 16 0.71 17 0.71 18 0.08 19 0.08 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.53 30 -0.15 31 -0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.45 42 0.45 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 -0.62 8 0.42 9 -0.12 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 1 9 12 14 16 18 rings 6 14 18 21 23 26 29 rings 6 15 19 22 24 27 30 rings 6 2 10 13 15 17 19 rings 6 7 11 20 25 28 31 rings 31 0 0 0 0 0 0 0 1 15