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-2.0877 2.0147 1.628 -2.0297 -1.7614 -0.243 0.2919 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0446622400000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 69.3781 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10049733 35 18341320160089340149 10391435 84 17895196644891311331 10595046 47 18337391539236859570 10674148 151 11167940243414462620 10939801 23 18341610438457446207 11115154 58 12319735891391921586 11476731 50 17916288610896315191 11724838 91 18334297574305060924 11756154 5 18041007293357184307 12144603 126 18201728336647846963 12440610 7 18042423390876593122 12559415 193 10087104919520066008 12717326 25 12319458835477337277 14118638 360 18334295340231152162 14168556 18 18410292544566276889 14251732 16 18411136913630035982 14347424 109 10665234769984272854 14400156 96 17748549252262869158 14428016 545 9439407925518216727 14444916 359 13686301279118241421 14461889 52 18259989275517511066 15152005 290 18410293662698300900 15347591 1 18267022743461429255 15728490 51 18341049704817562231 17780758 139 17704073959616323091 18335252 98 18411984658617549050 18365409 1 18267025140639757030 21049683 271 18272652376209110464 23389318 12 18412819214272160383 23424782 7 18342176678249489480 24771293 8 17967255278147762108 34797466 226 17775573026910534988 4073 2 18188215308002566459 437795 163 18410573998220975999 4625314 4 18266458694091352012 4760202 70 18057315292125906749 5381727 24 18410853253823564978 6394761 36 9511466619062419891 70634741 139 18334856113480114641 9849439 229 18336546123461966692 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 532.83 32.5 3.37 1.03 0.56 0.05 -0.05 -0.15 -1.41 -0.13 0.08 0 -0.04 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1088.556 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 305.9 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 3 47 26 16 94 56 143 139 110 117 10 122 140 12 144 109 28 96 81 74 19 150 27 95 141 75 29 11 105 57 116 2 124 15 23 33 25 93 123 135 99 30 128 78 76 125 151 31 14 13 146 127 133 103 131 55 86 106 85 118 145 5 112 119 136 98 132 149 108 39 1 9 59 120 43 137 4 66 142 147 87 60 22 77 8 69 17 134 130 54 84 80 42 148 37 115 104 82 71 138 121 88 65 61 129 102 36 58 111 79 70 35 67 92 113 52 24 107 100 72 83 53 90 20 32 62 97 73 6 38 34 126 51 45 68 44 48 49 18 50 114 40 63 89 91 101 41 21 64 7 46 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.23 13 0.3 14 0.3 15 0.3 16 0.3 17 0.78 18 0.78 19 0.08 2 -0.23 20 0.08 21 -0.15 22 -0.15 23 0.16 24 0.16 25 -0.15 26 -0.15 27 0.16 28 0.16 3 -0.57 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.66 7 -0.62 8 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 8 acceptor 4 9 10 11 12 hydrophobe 6 7 19 21 23 25 27 rings 6 8 20 22 24 26 28 rings 28 0 0 0 0 0 0 0 1 1