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Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.071 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17763750884029947048 11062273 19 17690834988128289663 11093857 51 16968273935677063408 11297010 23 16749019196500496980 11386260 185 18051103064709812495 11477941 20 18337407006274059548 11488393 25 17758958516719012739 11578080 2 16444742985813109915 11763715 3 18336842977983186110 12633046 712 17131834257589018890 12788726 201 18116142286194223792 13009979 54 17915753161317777179 133893 2 17905619048490605385 13540713 5 17841174434715336115 13690498 29 18339373963746143982 13757389 114 18267310837073005213 13782708 43 17918276446610698382 14017579 153 17907293248909662277 140371 6 17906726256383524643 14114206 34 17822009800423156498 14117953 113 18339914936668195901 14508225 48 18339919419490471982 14675019 173 18338521945334879923 14856354 85 17752802110449305394 15198563 99 18411416202589719774 15444296 8 18412553101834058391 15684973 49 17901085448686192290 15876981 60 18334588931964597076 15878777 1 11130582600177040528 17686467 74 18271238439759584778 17909252 39 18053660562271380856 20101258 96 18408892844842048833 21365058 113 18267020742144443719 21716022 299 18050575341339407661 23576562 1 18262514905698532797 24771750 20 17108753592560508404 255183 313 18055655944253437921 255183 451 18126001808956544127 3103668 31 18336818698612176653 376196 1 17179688052439593865 4280585 95 18338783615526227250 4394409 98 16970563110444664214 4461854 278 18197794206929932241 46194498 28 17686317060891154095 5080951 261 17559374887252579798 508706 21 18272084938610638710 613672 6 18196351822750265634 6608658 132 18262231101889425212 6700243 42 17842032985855792966 70251023 43 18050855708246106675 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 721.62 12.13 8.67 1.93 23.07 14.88 0.79 -18.32 -5.07 -10.82 -5.7 -0.39 -0.84 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1571.982 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 397 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 30 53 24 25 23 51 8 54 62 48 19 56 7 5 29 46 33 6 32 43 57 55 47 35 50 2 37 60 42 26 12 9 40 17 3 21 27 38 16 45 52 22 31 11 36 34 49 28 20 39 59 41 10 15 4 14 61 18 13 58 44 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.19 10 -0.18 13 -0.33 14 0.45 15 0.3 16 0.3 18 0.05 19 -0.15 2 -0.68 20 0.58 21 0.41 22 0.28 26 -0.15 27 0.26 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 0.08 32 0.19 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 4 -0.36 5 -0.81 6 -0.66 60 0.15 64 0.15 65 0.15 66 0.4 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 8 0.18 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 4 18 23 24 25 rings 5 7 10 13 17 19 rings 6 17 19 26 28 30 31 rings 6 29 32 33 34 35 36 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings 37 1 1 0 0 0 0 0 1 1