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-1.024 -1.9487 2.1585 1.5103 -0.5361 -1.1553 2.9121 2.0206 1.1121 2.449 0.9718 1.2713 -0.134 3.4793 1.0596 1.7024 -1.2717 2.8523 -1.0904 0.7541 -2.3437 -1.4393 -1.9496 -2.3894 0.8413 1.9214 -2.2503 -2.2182 0.5103 2.0649 -1.0239 0.0057 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04367D6400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 91.1314 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.142 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18263930934187176635 10581848 31 17763472016441250543 11170278 133 18334857177867314951 11227688 84 17693396441988507630 11285246 1 15744993483332802726 11991303 11 18191305098933327331 13347071 3 17767407151420110743 140371 6 17617652598206788039 14068700 686 18335141947601003637 15775530 1 18117828903331292161 15968369 26 17902486238962367273 16112460 7 18202292415787809491 20764821 26 18268716017491826128 20775438 99 17614804493865813469 2132832 1 16464445766000246202 22223350 30 17909268322972345505 463206 1 18200310056394091476 86090 222 18272089426371018457 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 832.68 11.68 8.52 2.05 7.05 11.07 0.22 -4.97 0.23 -0.66 -2.51 0.16 -1.32 2.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1802.312 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 453.3 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 1 66 69 129 84 115 106 28 168 30 151 53 114 104 145 112 92 99 83 41 48 119 44 154 165 96 156 85 23 62 138 95 102 150 60 120 29 54 116 50 68 113 59 5 126 164 47 90 146 16 161 72 91 45 153 110 20 98 134 157 81 128 35 163 65 52 149 148 71 103 143 152 100 122 140 56 124 22 169 118 166 132 40 135 12 93 13 109 34 57 55 125 11 32 97 9 87 142 4 64 88 24 75 159 101 36 43 130 78 76 139 144 21 137 15 141 133 58 42 158 18 67 27 14 61 167 155 37 108 31 117 39 160 70 162 25 6 79 136 94 131 2 89 73 107 38 46 86 121 3 82 74 51 19 26 49 7 8 77 17 127 63 147 105 111 123 10 80 33 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 52 1 -0.57 11 0.58 12 0.3 13 0.33 18 0.18 2 -0.57 20 0.57 21 -0.18 23 -0.3 24 0.3 25 -0.15 26 0.29 27 -0.15 28 -0.15 29 -0.14 3 -0.84 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.73 40 -0.15 41 -0.15 42 -0.15 49 0.36 5 -0.73 52 0.37 6 0.03 65 0.37 66 0.15 7 0.26 70 0.27 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 4 7 8 9 10 rings 5 6 21 22 23 25 rings 6 12 14 15 16 17 19 rings 6 22 25 27 28 31 32 rings 6 29 33 35 37 39 41 rings 6 30 34 36 38 40 42 rings 42 1 1 0 0 0 0 0 1 4