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Software 2019.06.18 77.7622 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.155 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18334582373327996105 10622 236 17555730263456550407 10940486 97 18200323250349054099 11049842 53 17329129288120541842 11069576 57 17191488522446370423 11477941 20 18338526364924604924 11513181 2 18050847711312596062 11763715 3 18192167077779530702 12788726 201 18187647977409304842 13690498 29 18340777005044859294 13757389 114 18340495486537694341 13761468 95 17678736722775344214 13911987 19 18116703029030788557 14114206 34 17968925496160405186 14114211 68 17476076826503190760 14415361 349 17842270647196214614 14790565 3 18047474422155196505 14955137 171 18117015453399097827 15064981 113 18050280367929339110 15297060 5 17836082274208076504 15439362 3 17182779871169171632 15705408 1 17905048406251238252 15950262 2 14998237303681764157 16628084 112 18339638932557803767 16994733 274 14273729647455753797 20775438 99 17693893722081117669 21033650 10 17899164666813512078 21796203 349 17829088529714013067 23576562 1 18192708072076652903 25019877 29 18124604084853533461 255183 451 17980766261429052447 4280585 95 18267294529503922178 46194498 28 17111527617722807151 6700243 42 17912684347366200558 70251023 43 17906173210804340939 9981440 41 17902511484922707968 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 662.17 10.63 8.96 1.97 26.42 5.26 -0.95 -3.78 -3.27 -13.27 -7.05 -0.68 -2.24 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1407.115 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 371.6 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 4 48 71 39 68 23 56 24 63 22 43 36 57 29 11 58 28 44 49 10 47 55 61 32 73 33 16 31 20 38 72 64 65 62 66 7 46 60 35 5 67 50 42 37 53 9 15 26 45 3 51 41 8 59 69 54 13 1 70 34 30 18 27 21 40 19 25 14 17 6 52 12 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.68 10 0.21 11 -0.16 12 0.3 13 -0.33 14 0.27 15 0.48 18 -0.15 2 -0.57 21 0.28 24 0.69 26 -0.15 27 0.26 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.3 33 0.28 4 -0.69 5 -0.66 57 0.15 6 0.05 61 0.15 62 0.15 63 0.37 64 0.4 7 -0.73 8 0.16 9 0.21 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 34 hydrophobe 1 4 cation 1 6 cation 1 7 donor 4 4 8 9 10 rings 5 6 11 13 17 18 rings 6 16 19 20 22 23 25 rings 6 17 18 26 28 29 30 rings 6 5 8 11 12 13 15 rings 34 1 0 1 0 0 0 0 1 2