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045DF10A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 113.6132 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.75 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13623533454607162601 106641 1 8070021169221484232 10670039 82 18059857221603062457 10674148 151 18333167267783280824 11991303 11 15285920346655819754 1200032 147 17967534532488931955 12013929 112 18337959978200567038 12098696 120 18409728439889353073 12120059 9 17346309393823882510 12373685 5 13686029665486161675 12643181 29 18272931630919486326 12758862 11 18060414720556845353 13008946 282 12535044461160386746 13782708 43 18128540568557300606 13811026 1 17846499252852303510 14294032 229 17969785177010032324 14664723 55 18334862710397569861 14849402 71 14779844787832537694 14856354 85 18260263084193947431 15183329 4 18410577288545745736 15230672 131 18410290302588866106 15320295 40 12895066293906594393 15419008 91 18130774703349553800 15439362 3 18269840805635148223 1577012 14 17530963622838821606 15890870 6 18339638946586813457 21772528 278 16370727054013194035 21781055 127 17774158986195924091 21814621 53 18129377262360924048 23559900 14 17987794245100213296 23576562 1 18189049966805087781 249057 3 18412545414090790197 25269216 80 18189911987620470086 3633792 109 14620791609201576371 3711267 37 17749394736826824189 4149490 64 13829549004649628557 4173938 77 16081938181888769812 4461854 278 11891343023504319433 44880568 143 18337111284548046484 474113 269 15913050855374289612 508180 173 18410856585505313041 563151 40 18114180852446545467 58083652 198 15841549708746486722 59682541 35 11891340841702461005 6004065 56 12319731475542275474 6009941 240 18272373083064722903 6086070 43 17703500082501606139 6126387 218 15339120108895264075 6201320 82 16445626976774083636 6697151 62 15985103041679088058 9689198 14 17530972388155039572 9831232 110 18343592845838959806 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 723.56 26.58 3.07 2.05 2.83 2.78 -0.06 -7.24 9.43 -7.35 0.17 2.81 -0.31 1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1536.013 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 406.7 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 71 25 73 20 45 51 27 141 46 159 33 82 41 83 101 34 164 97 113 95 65 58 148 63 56 36 81 53 157 67 131 140 117 24 52 106 6 70 147 29 64 72 87 132 92 86 162 143 136 18 42 10 118 43 14 107 150 130 76 156 111 15 105 48 134 26 89 47 8 139 62 152 154 4 125 102 146 22 128 155 123 28 167 160 16 12 100 49 23 7 84 69 166 138 114 115 3 153 9 66 90 13 137 124 21 116 55 127 38 54 88 165 149 144 135 40 35 61 31 79 99 80 11 57 78 77 44 108 32 91 30 133 129 19 104 103 120 94 126 158 96 93 112 122 59 119 85 109 39 37 60 75 168 74 5 98 161 121 2 145 110 151 50 68 17 142 163 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.34 10 -0.62 11 0.27 14 0.27 15 0.27 16 0.27 17 0.27 18 0.3 19 0.3 2 -0.34 21 0.41 23 0.28 24 0.54 25 -0.14 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.17 32 0.17 33 -0.14 34 0.28 35 0.14 36 0.14 37 1.16 38 0.47 4 -0.56 5 -0.57 6 -0.81 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.81 76 0.15 8 -0.66 9 -0.62 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 10 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 9 acceptor 3 9 10 38 cation 6 25 27 28 29 30 33 rings 6 6 7 14 15 16 17 rings 6 8 11 12 13 18 19 rings 6 9 10 26 31 32 38 rings 38 2 2 0 0 0 0 0 1 1