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54 55 56 57 58 59 60 61 62 63 64 -0.3366 1.2081 -0.5541 1.4067 2.3818 -5.4461 -5.7236 2.9182 1.8475 -4.774 3.6289 3.1373 3.4458 2.0148 0.8899 2.5185 2.4161 -0.5288 4.526 4.1372 5.215 5.0206 -0.954 -1.4217 1.0286 3.1341 -3.165 -2.2722 -2.7397 1.077 0.359 2.4646 -4.539 -6.0784 -6.3711 0.3618 -5.3827 -4.8505 2.769 4.2137 1.053 1.0676 4.7686 4 5.9116 5.557 -0.2792 -1.1049 0.4496 4.212 -2.5693 -3.4184 -0.7223 3.0417 -6.8397 -6.1087 -7.3877 -6.3581 -3.9986 -4.3607 -5.4264 -5.1571 -4.9156 -3.8191 -4.9139 -6.1644 -5.6266 1.6454 3.9517 2.5477 -2.8161 0.722 2.8022 1.3154 0.8027 -0.4371 1.9024 1.7155 3.835 2.9782 -1.6555 3.4003 -0.1997 2.0032 -0.1013 1.0002 3.0536 3.3431 -1.636 -2.8069 2.5925 2.6499 2.9393 -3.9194 -2.768 -3.9389 2.1706 0.7914 -0.5331 -5.1288 -1.6291 -3.8875 -0.2262 -0.6016 4.0685 4.7666 -1.0602 2.8564 -0.8818 1.0798 3.1059 3.6088 -0.7528 -2.8526 2.4211 2.8969 -2.7437 -4.8273 1.5283 0.6696 -0.8608 -0.4004 0.9802 -1.338 -1.8153 -4.7694 -4.1205 -3.6397 1.2282 0.3461 -0.8086 -2.4789 1.4377 -0.7932 0.3711 -0.989 -0.5185 1.0525 0.2444 -1.8544 1.0841 -1.4047 -0.9058 0.7 -1.355 -0.6767 0.6544 2.3017 1.8662 2.69 0.6058 -1.7469 -1.2133 -1.0318 -0.2521 0.818 -1.5346 -0.4256 -0.7487 -0.5671 -0.0304 1.3883 0.6958 0.0741 1.0751 0.7017 -2.8663 -1.9851 -1.9655 -0.356 0.0481 2.961 2.1584 3.6307 1.455 -2.7519 -1.4658 -1.1596 1.8372 -2.3826 -0.6423 -0.3259 1.1109 2.4763 0.945 -0.3936 1.6139 0.8076 2.1547 0.1329 1.7689 0.432 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 030AFC3F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 94.2167 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.698 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17763975425806386672 10675989 125 15026123689069581067 10794284 68 17829894592487658968 11285246 1 17105682149762158419 12422481 6 18341331175731316593 12758862 65 17701826483838082422 12977781 61 17613977622066372444 13561361 72 18410294743853179147 14537116 161 8357995325220930713 14705955 166 16331809947738287760 15320291 9 17259624167672818951 15320467 1 17258229986992037495 15444296 8 16154254019087791469 15475509 84 17617352414536385572 17909252 39 17906176148524638970 19315092 285 17628337299738167337 19611394 137 16898474725759901738 20764821 26 18262822747030930639 20775438 99 17903321890028766213 20775530 9 17545898026547575660 21133410 58 17831287673814704759 21344244 78 16971082638272324234 23572383 38 18336541604402237797 3044373 233 18122357774318957417 325973 47 16323165802196437343 437795 96 18408601444939825763 4616759 239 15889098789101556170 463206 1 16898774883215465136 50080093 196 18127402574360176191 50150288 127 15612635918448335377 50742298 180 17898291860328493971 57527306 92 15823838002168001548 59444896 2 17533785073130126148 6176135 31 18411427241351982851 6371009 1 18051968423131702807 86090 222 18340495473457594368 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 721.78 12.41 8.67 2.03 18.22 12.86 0.27 -0.38 7.31 1.04 -0.56 -2.03 -1.13 3.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1560.799 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 396.5 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 79 63 101 90 53 3 49 86 59 88 74 96 26 81 99 14 98 12 65 17 60 97 61 71 69 73 46 47 89 67 30 103 82 23 55 95 72 37 48 93 100 40 94 78 9 76 33 45 54 36 50 41 80 28 87 34 52 57 20 38 42 11 75 44 51 83 5 68 58 66 29 6 102 77 64 21 25 84 35 56 8 92 4 43 70 62 31 39 13 27 85 22 10 32 24 19 16 91 15 7 2 18 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 50 1 -0.34 10 -0.73 11 0.12 12 0.44 13 0.09 14 0.69 15 0.44 16 0.54 17 -0.14 18 -0.14 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.34 30 -0.14 31 -0.15 32 -0.15 33 0.54 34 0.3 36 1.16 37 0.28 38 0.28 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 59 0.37 6 -0.57 7 -0.56 8 -0.48 9 -0.42 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 11 13 19 20 21 22 rings 6 17 25 26 30 31 32 rings 6 18 23 24 27 28 29 rings 6 8 9 11 13 14 16 rings 38 0 0 0 0 0 0 0 1 2