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1.098 -0.1172 1.9428 0.5652 -1.1701 -2.9175 -0.2498 2.374 0.441 0.0293 -2.0658 -1.5304 0.8917 -0.2049 -0.464 2.1864 2.5902 2.2338 -1.9878 -0.7664 -0.387 -0.8394 -1.9875 -2.8532 -3.4085 -3.6138 -0.2893 -0.6462 0.6478 -0.0679 3.0289 4.1591 -0.659 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0343633700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 119.482 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 81.332 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17100323547244103444 107951 10 17676762072706004259 11045977 3 18187650167631654434 11135926 11 18272933839376370532 11370993 144 18411145709849769528 11640471 11 16343154510997705195 12166972 35 16844994771656090201 12236239 1 17060328587954275821 12422481 6 18342745083423384600 12633257 1 18198083510671953555 12788726 201 18194104227667242168 13140716 1 18343867731549347596 13224815 77 18411414038279720500 13402501 40 18335979775070991757 13583140 156 18333448737810746747 13782708 43 18260559921725701347 14294032 229 14835860443529985787 14790565 3 18273496797466389920 15361156 5 18334013895783794116 15484559 13 15968515435828111780 16988056 13 13170151784835087699 17349148 13 16415190195848274237 20554085 129 16951956268588376189 20739085 24 18340217370837423240 20775438 99 14250294845394410525 21033648 144 18341878706404187524 21033648 29 18336254712880708944 21756936 100 16629978735777453904 21792961 116 18264494988917845318 22122407 14 18060145297480315881 23559900 14 18200860860581166728 23569943 247 17128746682857361750 335352 9 18272360955005234516 3380486 145 18266184005933089089 3459 110 18268439094843144451 350125 39 18058724852815640487 4015057 19 18341879801478558876 460360 51 18131077064567199326 469060 322 17979348991298531761 5081480 168 16484479121329630204 508706 21 17821446859276025243 5104073 3 18341885338439775786 57724786 102 18342179964053224816 5895379 119 14261364560953742048 6009941 240 17967531234244016656 602551 16 17095531707543524458 9849439 229 13684079042002168259 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 624.08 11.65 2.87 2.26 6.36 0.04 0.81 2.92 1.58 1.27 -0.09 -3.9 -0.46 3.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1372.778 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 334.1 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 5 4 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.18 10 -0.81 11 -0.8 13 0.14 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 25 0.03 27 0.18 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 42 0.4 43 0.4 5 -0.53 50 0.45 51 0.45 52 0.15 53 0.15 54 0.37 55 0.37 56 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 25 rings 6 21 25 27 30 32 33 rings 33 5 5 0 0 0 0 0 1 132