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PubChem ncbi.nlm.nih.gov 2012.11.26 0454F7EB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 84.1967 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18268718199013055978 10411042 1 18117848909293777531 10940486 97 18054800743366793843 11049842 53 17835503943823112178 11297010 23 17688014324154001380 11315621 246 18199475531564180262 11477941 20 18122909995660714812 11513181 2 18267300937447266350 11763715 3 18048323533278464998 12788726 201 18259980504882783488 13540713 4 17613452043461858257 13690498 29 18197782300784831702 13757389 114 18411704313523082013 14114206 34 17751342092051702506 14114211 68 17838046014623004313 14790565 3 17902230014147005656 14955137 171 17972330778429622035 15064981 113 18194947566492075998 15198563 99 18267581506117461814 15230672 131 18192152591288175834 15276724 80 18334866025769047992 15297060 5 18196935470356867136 15361156 5 18191600842382128454 15439362 3 17615968811859303476 15444296 8 18269555116350924606 15705408 1 17472130056273102309 15775530 1 17906180555836727427 15876981 60 18189621721082529628 15878777 1 17466173817101995315 16087824 20 18408603674534131187 16988056 13 16533968998420761604 19304144 158 18270960272076925320 20101258 96 18118412979558449482 21133410 127 17248086511079503580 21781055 127 17769085749261498792 21796203 349 17684407161885452323 23576562 1 17975685414766854359 24771750 20 17907015080122982047 25019877 29 18339932502419818165 255183 451 17693937805504871086 376196 1 17900540073369017921 4409770 3 18410289203366557147 44249763 50 18342165701279023504 5080951 261 17560785668055735230 5219985 13 18191581952477800164 5265222 85 18411419492851289320 531348 171 18409733937684966434 6058803 2 18114727275724222274 6700243 42 17768849603448355228 6898599 12 18335139774358406612 7808743 9 18188489047733387384 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 682.75 13.62 8.87 1.64 36.53 2.34 -0.13 -7.33 3.55 -18.82 7.39 -0.45 1.25 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1450.65 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 379.5 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 67 97 74 59 81 108 56 94 75 23 109 98 17 33 43 7 85 82 18 117 46 16 73 49 14 65 68 93 37 15 118 24 113 5 90 86 104 76 44 80 9 107 101 110 78 2 57 30 3 62 91 77 47 31 79 116 106 39 63 52 115 87 11 45 96 25 69 111 20 26 100 29 19 112 51 92 21 8 72 50 4 54 84 40 88 10 53 61 71 38 103 32 55 28 35 34 41 60 64 27 114 42 13 99 12 6 95 83 89 70 58 36 48 102 22 105 66 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.68 11 0.3 12 -0.18 13 0.27 14 0.27 15 -0.33 16 0.48 17 0.27 2 -0.57 20 -0.15 23 0.28 24 0.57 28 -0.15 29 -0.15 3 -0.36 30 0.33 31 -0.15 32 0.08 33 0.27 34 0.27 35 0.28 4 -0.81 5 -0.66 50 0.27 6 0.03 63 0.15 64 0.15 67 0.15 68 0.4 7 -0.81 8 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 1 7 cation 5 6 12 15 19 20 rings 6 18 21 22 25 26 27 rings 6 19 20 28 29 31 32 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 15 16 rings 35 1 0 1 0 0 0 0 1 1