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-0.045 -0.3194 -0.1823 -0.7172 -0.8243 -1.734 -1.4035 -2.4275 -0.6657 -2.6435 -2.7337 -3.6441 -0.358 2.3993 1.9875 2.4392 -0.1622 1.7782 3.1594 -1.9816 -1.3518 -0.3103 -1.2815 -2.0721 -2.7702 2.0578 0.1958 1.3817 -0.5269 -0.2631 0.0369 -0.9427 -1.1323 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 039616F900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 110.414 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.814 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18119517744031818955 10764073 3 11964250656769815494 10940486 97 17404603082118760718 11069576 57 18335420123726378014 12156800 1 15599121417462506660 12655364 74 13028407569094952059 13150687 139 18268164217954370812 1361 2 18191306189934284861 14068700 675 18045771296308236426 14400156 147 16769601092163671486 14675020 138 18196921374157923760 14931854 50 18339655515578507996 15003188 105 18410013212762734614 15183329 4 18272933813627977433 15250474 111 18412261710321361385 15264996 154 18410008827881434214 15484559 13 18266746964002341308 16993438 75 17609505177999658403 17134984 74 18265327490475138827 17138139 8 17842834692297451549 17492 54 18340217400295480880 18681886 176 18202282507387525288 19026451 147 18335976467872490066 19319366 153 18265327490168950022 1979834 28 17417805120065931143 20028762 73 18342745100903882334 20465049 17 18270409402879415076 20626108 58 18193545675859721072 21133410 52 18336252459015324610 21703447 108 17774712173668212897 23559900 14 17700700562556662167 238 59 18336557100342990184 3004659 81 18413105035639404747 3680242 22 18268430140632689987 404807 78 17535196871218012443 4280585 95 17693111669146495678 4573279 79 16012644571131130698 463206 1 18200029685186844783 474144 1 18411409618363013302 4756261 7 18194652966412288082 57527293 21 17469322536022891490 57527573 199 16255285213554557312 6823239 73 17773044055113341678 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 618.04 12.68 5.22 1.88 23.41 0.9 -0.2 1.3 -4.25 -6.19 0.43 -2.03 1.13 -3.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1350.655 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 332.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 10 115 73 93 52 51 112 94 57 39 131 25 7 67 56 55 58 137 49 97 53 109 63 46 122 60 44 66 96 38 106 27 71 95 113 134 102 31 81 13 47 126 116 65 138 133 45 42 101 26 11 8 14 30 89 50 136 77 107 76 117 98 118 64 108 103 124 68 24 114 19 100 104 125 87 4 105 40 88 69 28 123 132 72 85 80 29 12 83 74 128 34 120 43 5 33 70 59 41 75 48 21 135 54 17 15 92 86 6 84 82 61 79 35 2 119 99 3 18 62 129 23 22 121 127 130 20 32 91 78 37 9 110 36 111 16 90 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.87 11 -0.15 12 0.41 13 -0.14 14 -0.15 15 0.17 16 0.51 17 -0.15 18 -0.14 19 -0.15 2 -0.62 20 0.14 21 0.14 22 -0.15 23 -0.15 25 -0.15 26 -0.15 28 -0.15 29 0.16 3 -0.62 30 -0.15 31 0.16 39 0.15 4 -0.62 40 0.15 43 0.4 44 0.15 45 0.15 5 0.14 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.14 8 0.62 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 1 donor 1 4 acceptor 3 1 2 12 cation 3 2 3 8 cation 3 5 9 10 hydrophobe 6 18 22 23 24 25 26 rings 6 2 3 8 12 13 15 rings 6 4 27 28 29 30 31 rings 6 6 7 11 14 17 19 rings 31 0 0 0 0 0 0 0 1 3