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2019.06.18 126.7941 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.901 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17551240566706622113 12522641 33 18338793391684448905 12788726 201 18049174551046693284 12977781 61 17987822729967262742 13540713 4 18058747835797844470 13540713 5 17823432667729013956 15064986 266 18341610461055408580 15276724 80 17913206748770938136 15347590 135 18058182648367188553 15351339 4 18267281194585107455 15439362 3 18126567808689549316 15927050 60 18342173306838007615 16993438 75 18343021116397235455 18365409 1 18410857664068936005 19611394 137 18343023341085138145 21057603 238 18127721295704475118 21639891 77 18202002183330558728 244849 19 17773900656898153134 25223398 141 18341895255250697568 3552219 110 17898574439290757308 4058900 60 18054792780170750128 4073 2 18341892992440683950 513202 73 18198621236609109530 59520757 100 18334583442907032855 6009941 240 18343016693124161508 9896288 288 18410011065601158282 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 752.2 21.28 7.27 1.75 43.67 7.37 0 -16.49 -5.36 -21.3 -3.8 -0.84 0.98 2.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1578.941 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 428.7 Conformer RMSD 7 2010.07.16 1.2 Diverse Conformer ID List 6 2012.02.08 3 63 90 79 103 9 17 136 75 6 111 56 108 99 88 71 101 114 12 92 65 86 13 31 43 18 55 29 94 64 102 133 4 104 91 127 121 67 52 62 110 128 125 83 122 5 41 93 14 11 37 85 28 132 38 46 119 76 33 82 98 118 135 105 39 61 120 131 44 47 8 80 106 84 51 1 16 126 53 74 59 34 116 22 109 113 112 129 40 130 89 78 95 68 134 24 35 115 2 25 77 96 36 97 10 60 27 107 81 57 72 73 50 48 15 19 66 45 23 32 54 87 58 20 100 42 7 26 69 123 30 70 21 49 117 124 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.38 10 -0.24 11 -0.55 12 0.27 13 0.27 14 0.27 15 0.3 16 0.36 17 0.27 18 0.27 19 0.57 2 -0.57 20 0.5 21 0.06 22 0.27 23 0.12 24 0.57 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.57 30 0.12 31 -0.15 32 -0.15 33 0.63 34 -0.15 35 -0.15 36 0.08 37 0.28 39 0.28 4 -0.43 5 -0.57 58 0.15 59 0.15 6 -0.36 60 0.37 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.81 8 -0.66 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 cation 5 8 10 16 19 20 rings 6 23 25 26 27 28 29 rings 6 30 31 32 34 35 36 rings 6 7 9 13 14 17 18 rings 39 1 0 1 0 0 0 0 1 4