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0.4411 0.6697 -0.9774 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0475946600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.5139 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18196935470715192758 11756154 5 18041008383919772139 12107698 1 18412259554463763980 12293681 4 18336270119614318747 12645989 146 18198901607790437479 12760667 363 18412825806471803382 12788726 201 18337100194631245883 13631057 29 18412538803940839053 13947920 24 17677314036349484453 140371 6 18261405467409831342 14394314 77 18338804408254581593 14765038 42 17986406494866942345 14931854 50 18264745716086151205 15131766 46 15623661787029551264 15183329 4 18186512220173293722 15361156 5 18338240487432420190 16087824 20 18340485557523469549 17980427 23 14692027923878107555 18608769 82 18273208721198480160 19958102 18 18114458951193806926 20600515 1 18188223094905082655 21236236 1 18412263900179617173 22182313 1 17916883317922078758 23559900 14 18262233451516189048 23929065 36 18270382924301033912 255183 313 18126587643112864825 283562 15 18410008814969385475 350125 39 18411984693700194660 4073 2 18337394843053264146 4409770 3 18408037408069417911 504579 68 18041574606907103390 5080951 261 16342835734583762870 5104073 3 18337944607689079146 5171179 24 17916852642886219289 5969126 39 18272363191744133764 59755656 215 18408323272624544078 59755656 520 18191305966347747212 6009941 240 17749106724962311107 70634741 139 18187362147056505708 7226269 152 18333730230252312707 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 564.63 16.43 3.94 1.16 27.86 2.77 0.16 -5.72 -1.83 -6.23 1.17 -1.64 -0.33 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1232.229 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 308.7 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 111 76 134 55 118 43 85 35 83 115 140 24 30 132 16 86 129 87 41 23 97 104 113 127 3 116 125 67 61 110 8 10 54 93 124 128 13 105 137 12 63 69 27 34 53 65 96 75 80 15 60 22 122 117 114 120 29 78 90 94 130 49 46 40 39 133 121 44 26 106 17 11 138 72 91 68 108 102 21 19 51 123 131 92 64 31 98 99 100 32 103 47 135 28 36 74 89 136 101 14 57 9 107 82 84 20 59 25 38 42 66 126 88 71 5 52 109 81 50 48 77 45 18 95 119 139 58 73 6 112 79 70 33 7 4 56 37 2 62 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.19 10 0.23 12 0.17 13 -0.3 14 0.05 15 -0.02 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.91 20 -0.15 21 0.16 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.47 28 0.19 29 0.14 3 0.59 30 0.45 31 0.45 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 6 -0.62 7 0.65 8 0.68 9 -0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 cation 1 2 donor 1 4 acceptor 1 5 acceptor 3 5 6 27 cation 5 3 4 9 10 13 rings 6 14 17 18 25 26 28 rings 6 15 19 20 22 23 24 rings 6 5 6 12 16 21 27 rings 29 1 0 1 0 0 0 0 1 1