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-0.2407 -0.019 0.237 -1.457 0.624 2.2244 1.5309 -0.0794 0.0316 -2.044 -1.2349 -0.8606 -0.3504 -1.9151 1.5989 1.831 -1.339 -1.5489 0.5286 2.1279 -0.3678 -1.3937 -2.5264 -1.9464 -2.4453 2.1847 -0.3178 -0.3046 0.0751 -2.0754 1.6872 3.2353 2.0069 -0.0383 0.1578 -3.1015 -1.6444 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035173BA00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 101.9335 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.93 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18197238008354110340 10670039 82 18342752810185620620 11578080 2 13397258304830055691 12596602 18 17530679935474289083 12788726 201 18410013260102353202 13560911 43 18188208805290600832 13627167 48 18264510471784239828 14251764 38 18339084774638417412 14363568 33 17981045529124070793 14394314 77 18338807809605149737 14932702 115 18201149979824620736 15001296 14 18191305081705978752 15064981 194 18267316330721441405 15274700 259 18042666353535344925 15419008 145 18115289134945802008 15575132 122 18333732425033244789 15961568 22 18337676411537963644 15968369 153 18059283366147063448 16994733 274 15358243902733329215 17844677 252 18408043987838483126 19611394 137 17899989527656727179 21049683 271 18120659286895153879 21623110 236 18411423877907838489 21641784 216 18342187677734892816 22956985 138 17614564070429500107 23559900 14 18056196878374233446 329604 57 18413669119105444304 3493558 16 17969510488011940742 4144715 1 18334019359241098786 469060 322 18338528452183674363 550186 7 18201723924909975255 6086070 43 17970619689461067082 6371009 1 18267289951094846344 7237137 82 18412544331742856561 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 645.44 15.35 5.07 1.63 10.84 2.63 0.19 -1.79 -3.33 -3.26 0.2 0.98 1.22 -1.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1394.724 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 354.5 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 2 92 56 18 90 57 107 130 105 129 122 39 55 6 101 26 127 15 79 11 118 94 100 65 133 95 45 102 128 120 52 30 46 137 85 121 27 84 110 74 98 111 104 116 66 77 9 22 36 61 20 87 88 49 135 81 136 144 33 37 51 125 134 119 25 141 3 62 63 35 106 103 13 142 99 75 7 82 143 124 83 38 123 23 114 69 73 117 10 126 131 44 50 97 138 32 53 91 59 14 58 68 113 42 64 112 1 132 17 115 76 89 34 40 86 67 43 70 29 80 139 93 54 78 96 108 5 19 60 71 72 109 47 12 140 31 24 16 28 8 21 4 48 41 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 1.45 12 0.36 13 0.36 14 0.57 15 0.37 16 0.14 17 -0.01 18 0.1 19 0.1 2 -0.57 20 0.12 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 0.16 4 -0.65 43 0.37 48 0.15 49 0.15 5 -0.85 50 0.15 51 0.15 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 -0.57 7 -0.55 8 -0.62 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 5 6 15 16 19 21 rings 6 18 20 23 24 30 31 rings 6 19 21 22 25 28 29 rings 6 5 9 10 11 12 13 rings 6 8 17 26 27 32 33 rings 33 0 0 0 0 0 0 0 1 3