70176818 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 28 28 29 30 30 31 31 32 13 17 10 11 39 13 14 42 12 44 45 17 19 50 22 32 9 11 12 33 10 34 35 13 36 37 38 40 41 15 17 43 16 46 47 18 48 49 20 21 22 23 24 51 25 52 26 28 53 27 54 27 55 29 30 56 29 57 58 31 59 32 60 61 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 8 9 11 12 33 1 1 10 3 9 13 36 1 1 14 4 17 15 43 2 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 2.7731 -0.5417 4.9126 1.6887 7.8676 -1.9159 -4.1843 5.9369 4.496 3.876 5.8558 6.5047 2.7344 0.4772 0.6226 0.6952 -0.7036 0.7051 -3.2126 1.9161 -0.4969 -4.3314 -3.3282 1.925 -0.4881 -5.6016 0.7229 -4.5825 -5.7182 -6.7282 -6.5797 -5.2971 6.5568 3.9779 4.4817 3.5302 5.4697 6.8243 4.5339 6.4939 5.8917 1.7723 0.3138 8.4581 8.2479 1.5173 -0.223 1.5892 -0.1511 -1.8931 2.8588 -1.4468 -2.5045 2.8678 -1.4241 0.7297 -4.6785 -6.6954 -7.728 -7.4398 -5.1193 -1.8603 -1.9939 -2.8719 -1.4981 0.1815 -0.9301 0.012 -1.2807 -1.4094 -2.4676 -1.7474 0.1205 -1.9226 -0.9114 0.6096 1.4361 -1.3514 2.9317 -1.1497 3.6081 3.6384 -0.6674 -1.8583 4.9912 5.0216 -0.9134 5.698 -2.097 -1.6263 -0.4278 0.2724 0.4635 -1.9882 -0.445 -1.728 -3.3387 -0.9626 -2.0803 -3.0933 0.4175 0.8453 -1.5887 -1.3451 -0.4632 1.113 0.8216 0.9805 1.1443 1.181 -0.4184 3.0677 3.1221 -2.2557 5.5179 5.5718 6.7749 -2.6467 -1.8186 -0.5929 0.6548 1.0037 -1.9922 1.4126 -0.9278 0.0357 0.0985 -0.1595 -1.4642 0.4542 0.9418 0.0332 -0.9895 0.6014 -0.7661 -0.4898 -0.6608 0.6353 0.3786 0.44 0.3626 0.2921 0.4076 -0.311 1.561 0.1118 0.2272 0.2511 0.0794 2.1088 1.4563 -0.4265 -1.615 -2.0869 1.0246 0.8806 1.9902 0.5997 -1.6511 -1.3745 -1.8463 1.6562 0.0537 1.0445 -1.4856 0.6223 0.2601 -1.2617 -1.2545 1.2019 1.2857 -1.0383 0.3136 0.5192 2.1335 -0.004 0.2012 -0.0614 3.0404 1.8939 -0.0315 -2.1519 -3.011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042ED03200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.6706 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.004 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 17835239321839855298 10290309 65 17688875654112943569 10815517 723 18056771918797594225 11488393 25 18264777729928973041 12516196 113 18410857646393778614 12717326 135 16662861736020294237 12788726 201 18118397354451952898 13383668 251 18195238039304303011 13540713 4 18042405914996797131 13590594 115 18340770351755038681 13782708 43 18042133214327581955 14556957 393 18121246236888280700 14840074 17 17775563139579763414 15081414 286 18339644541710200128 15160629 57 18192723460559456500 15183329 4 16515691009083625623 15198563 99 18267871575445421148 15351339 4 17897150335372195795 15419008 47 18113615681678137765 15775530 1 17538306306885437451 15927050 60 17620200171338119676 17899979 19 18339081601148826384 17980427 23 17917163723114023483 20238998 120 18413387622892021024 21703447 108 18125156035960821930 23559900 14 18408317813815731795 23576562 1 18341039831173000543 24771293 8 18131353025064221474 24771750 20 17974864070336654972 394071 54 18202286944057113282 4408954 87 16837999464475933593 513202 73 17842562842464556934 5969126 39 18199464372885528854 6004065 56 18411697724896147879 613672 6 18412269402027968359 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621.9 17.01 6.1 1.52 1.63 14.12 -0.18 -13.23 -2.16 5.34 1.03 -2.03 -0.9 2.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1335.213 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 125 158 15 113 147 55 175 176 146 90 63 53 129 88 126 93 115 155 161 82 26 32 64 111 8 187 38 35 144 71 163 154 148 118 104 50 160 48 150 159 80 165 117 79 17 107 27 96 78 123 47 185 103 22 76 108 18 70 99 83 166 180 68 66 132 127 137 183 102 112 85 135 178 44 106 169 182 51 142 116 134 60 37 58 41 54 141 57 69 130 109 91 10 31 164 40 24 188 100 179 16 128 186 157 122 74 52 143 77 25 84 87 75 120 29 171 162 62 133 152 94 189 33 11 149 5 45 65 21 92 167 59 151 101 39 139 184 81 140 19 12 153 46 23 177 170 43 72 34 136 173 89 2 28 98 14 110 4 168 61 172 114 86 56 145 30 121 124 67 13 6 7 131 97 174 9 181 156 73 36 3 105 138 42 119 49 20 95 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.57 10 0.33 11 0.27 12 0.27 13 0.57 14 0.36 16 0.14 17 0.57 18 -0.14 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 0.31 23 -0.15 24 -0.15 25 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.9 30 -0.15 31 -0.15 32 0.16 39 0.36 4 -0.73 42 0.37 44 0.36 45 0.36 5 -0.99 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 7 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 5 3 8 9 10 11 rings 6 18 20 21 24 25 27 rings 6 19 22 23 26 28 29 rings 6 7 22 26 30 31 32 rings 32 3 3 0 0 0 0 0 1 6