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-0.6519 0.4833 0.8572 -0.2407 -1.7651 -1.618 1.2622 1.1462 0.4634 1.2644 0.9788 -1.5275 -1.9422 -1.7529 -1.4116 0.2144 1.6747 -0.0567 1.3832 1.2013 0.0797 -0.1313 1.1491 1.6049 0.9256 1.3315 -0.4273 -0.25 -0.9726 -1.7433 -2.1438 -2.5009 -1.4773 -2.6345 -1.5759 2.2954 0.6588 1.9135 2.3299 1.019 0.7322 0.0618 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001180000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.6409 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.895 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113613521652524392 10493431 412 18412826905972881747 10675989 125 16600933719060608877 11132069 177 18333729113217781646 11796584 16 15647061460421596873 12236239 1 17988923371039015639 12251169 10 18410859854291279215 12390115 104 18270123543168551056 12403259 118 17530682087041810677 12403259 415 18409444752656091620 12403814 3 18040436577516653245 12553582 1 18261399948534890917 12596602 18 17988927781812219051 12633257 1 18040444321200392931 12788726 201 16916511332858319936 12892183 10 18340493261839606633 13140716 1 18191593162378755241 13224815 77 18334296422594650326 13675066 3 18040713623875770254 14178342 30 18337955704813926611 14223421 5 18265324020051704638 14341114 176 18343867718743775048 14341114 328 17989486320628505464 14765038 42 18342748437138858145 14787075 74 17918270961319438657 14790565 3 18264210390946041732 14840074 17 18114187470837764884 14863182 85 18260276226625308374 14955137 171 18261688029350760844 15163728 17 15050910585358245107 15183329 4 11383843679650338520 15196674 1 18335976463450759310 15209294 21 18202567263439551891 15788980 27 17749105578173705900 16945 1 18335140860372605269 17349148 13 17385445406154051420 17980427 23 17989489658351350997 1813 80 17240771652774694052 18785283 64 17823990128102346172 19784866 170 18408317805019886594 19784866 240 13406791108052782745 19862831 5 11024102153152908766 200 152 12251904793526381999 20261772 1 18335706022260771731 20739085 24 18191320294263434839 21033648 29 18264188275542360000 21267235 1 18260556584651896542 21421861 104 18041835087466999290 21637258 2 15140962902607769803 21756936 100 17560508612515378392 22182313 1 18116431445120602399 23184049 59 18337398149661117439 23559900 14 18268976760745736305 25147074 1 18118690056557188197 2748010 2 17901662666050861614 2838139 119 15554163667035051561 296302 2 18060135444492379158 34797466 226 16486700276346039788 34934 24 18335968831315051310 350125 39 18338515373312009477 3633792 109 18339626916039954981 392239 28 18339348752076964384 5104073 3 18115580427236374936 542803 24 17489868241240835522 633830 44 17632015247636853326 7495541 125 14707212145097474398 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.01 11.38 2.33 1.34 2.13 0.51 0.11 -2.92 -5.01 0.7 0 -0.45 -0.55 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1044.843 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 66 50 54 47 34 6 7 74 40 73 67 28 63 44 59 38 2 27 19 45 51 23 26 62 22 35 15 39 69 56 64 65 71 60 14 13 61 72 5 48 25 11 29 55 57 21 68 36 30 31 10 70 46 32 18 20 53 42 41 52 33 24 12 16 58 43 37 8 3 17 4 49 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 13 1 -0.57 12 0.06 14 0.06 16 0.45 2 -0.68 23 0.28 24 0.45 25 0.34 3 -0.57 4 -0.68 56 0.4 57 0.4 7 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 5 6 8 12 13 17 rings 6 5 6 7 8 14 16 rings 6 5 7 9 10 11 15 rings 6 9 10 18 19 22 23 rings 25 8 4 4 0 0 0 0 1 12