53871700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 18 18 18 17 18 11 15 31 12 16 32 15 16 13 33 34 14 35 36 16 17 15 17 11 13 19 20 12 14 21 22 23 24 25 26 27 28 29 30 37 38 39 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 -0.0126 -2.2102 2.4543 0.1345 -7.0198 7.3152 1.2647 -1.1335 -4.6063 4.8827 -3.503 3.7265 -6.0062 6.2491 -1.0115 1.2316 0.0456 -1.801 -4.4893 -4.4861 4.7991 4.7952 -3.6191 -3.6159 3.8057 3.8018 -6.1367 -6.1426 6.3469 6.3528 -2.1156 2.4317 -6.9243 -7.9451 7.2494 8.2175 -1.9719 -2.2675 -2.2676 -3.4876 1.0179 0.8497 0.9719 1.8958 1.4724 -1.1448 -1.0653 1.4638 1.1651 0.4079 0.1673 0.8467 0.4768 0.2719 0.1975 -1.7077 -3.7992 2.1167 2.105 1.8238 1.8107 -0.2243 -0.2347 -0.4684 -0.4801 0.2156 0.2151 -0.1594 -0.1617 2.027 1.8631 2.4724 1.4716 2.0525 1.0011 -4.8792 -3.377 -3.3784 -0.0006 -0.002 0.0019 0 -0.0054 0.0044 0.0017 -0.0001 0.0064 -0.007 -0.0028 0.0031 0.0035 -0.0036 -0.0006 0.0011 0.0011 -0.001 -0.8689 0.8899 0.8678 -0.891 -0.8916 0.8789 0.8933 -0.879 -0.882 0.8881 0.8824 -0.8877 -0.0033 0.0022 0.8296 0.0448 -0.831 -0.0454 -0.002 -0.8954 0.894 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0336045400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.24 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.793 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17690280838653216687 10756046 70 17459200731664778118 13052359 8 18337394949647056219 13533116 47 17917428667210225098 15927050 60 18411135835689405062 17539 30 17983571094058501199 20281389 69 18187080642326578196 20554085 129 17988627585331762074 20621476 66 18410013260476834204 20645477 56 18410011061585219988 20645477 70 18119246169835387691 20681677 155 18335698390894944026 21054139 6 18341603855068588591 21236236 1 18340768259963709583 22224240 67 18409446986339843609 23402539 116 18271802453762420188 23558518 356 17828203525505424032 23559900 14 18272088345041651288 293599 30 18410572885845779048 335352 9 18411139139298996876 33824 294 18264490590491330795 366044 4 18410012134720278675 42630746 31 18269835324428670807 474229 33 18408605859812511833 5486654 2 18413108355306616385 559249 180 18409444826356597498 5758199 1 18342741793489238777 59755656 520 18408597076151042446 6669772 16 18272938180634090542 77188 2 17113257196530942007 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 339.41 15.17 3.3 0.59 5.99 5.19 0 -15.87 0 -2.5 0 0 0.04 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 648.987 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.1 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 39 50 72 76 46 8 154 45 75 86 110 92 134 141 152 128 137 113 105 140 29 80 10 69 135 138 19 58 159 41 116 146 5 163 122 71 68 168 142 78 13 15 12 133 149 169 129 119 166 32 104 147 126 62 73 2 24 51 70 161 123 82 125 103 85 162 25 139 63 36 61 95 131 109 23 117 153 97 38 167 101 143 60 22 144 156 59 7 89 20 26 132 115 43 118 53 87 34 151 127 57 28 93 81 27 44 130 100 164 107 106 165 74 150 47 145 48 84 108 55 94 83 52 6 18 64 148 120 11 155 37 56 14 160 121 65 96 158 111 33 54 30 9 17 4 102 90 21 77 67 3 16 157 136 40 98 66 31 35 99 124 79 49 88 42 91 114 112 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.33 11 0.37 12 0.37 13 0.27 14 0.27 15 0.72 16 0.72 17 0.72 18 0.23 2 -0.87 3 -0.87 31 0.4 32 0.4 33 0.36 34 0.36 35 0.36 36 0.36 4 -0.62 5 -0.99 6 -0.99 7 -0.62 8 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 18 hydrophobe 1 2 donor 1 3 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 4 2 4 8 15 cation 4 3 4 7 16 cation 6 4 7 8 15 16 17 rings 18 0 0 0 0 0 0 0 1 5