58348075 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 62 63 64 65 66 67 68 69 8 8 8 8 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 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 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 13 13 15 15 16 16 16 16 17 18 18 18 19 19 19 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 29 30 31 32 32 33 33 34 34 35 35 36 36 37 11 20 10 14 20 10 12 46 14 19 53 8 9 10 38 13 39 40 14 41 42 12 15 43 44 45 17 47 21 22 17 18 48 49 50 20 51 52 23 54 55 24 56 25 57 26 27 28 58 28 59 30 60 31 61 62 30 31 32 63 64 33 34 35 65 36 66 37 67 37 68 69 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 8 9 10 38 1 1 11 1 12 15 43 1 1 13 8 47 17 50 16 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 62 63 64 65 66 67 68 69 2.3623 2.0756 1.2449 3.5296 1.5039 0.5605 3.2494 4.6399 2.8182 2.2169 1.2543 0.5944 5.102 1.4748 0.2694 5.6221 5.2159 4.4992 -0.802 3.4232 -0.499 0.1305 -1.7287 -1.4064 -0.7769 -2.1273 -2.1904 -1.5453 -3.4495 -2.9878 -3.0508 -4.3426 -5.7229 -3.8235 -6.5843 -4.6847 -6.0651 3.2968 5.3718 4.6295 2.8091 3.5443 1.6393 0.3082 -0.3019 1.6465 5.3216 5.9472 6.4883 4.9863 4.8953 4.0572 0.8344 -1.1162 -0.8302 -0.401 0.7065 -2.0059 -0.8881 -1.7734 -1.886 -2.2532 -3.2885 -3.4006 -6.1443 -2.7501 -7.659 -4.281 -6.7356 1.9958 -1.2049 -3.9452 3.2898 -0.6206 -4.4351 -2.2714 -1.9896 -3.7104 -1.324 1.8208 0.4657 -0.5899 -4.0343 2.9572 1.7838 0.3682 2.7727 -4.803 2.7386 3.3844 3.5772 -3.6228 4.4319 4.6246 -3.1042 -3.0449 5.0519 -1.4294 -2.0074 -1.9482 -0.2923 -0.4907 1.0022 0.6054 2.0983 1.8999 -2.1147 -2.6909 -2.1616 -3.9058 -4.4087 1.815 0.3869 0.324 -0.8247 -0.3589 1.8898 2.022 0.1327 3.7952 2.5983 -4.4582 -5.5593 -5.278 2.9075 3.2552 4.7636 5.1051 -3.5459 -3.4373 5.8662 -1.6151 -1.5089 -1.4931 1.1748 0.451 3.1063 2.7534 0.3065 1.5241 -1.8521 -1.2109 -0.6495 0.3141 -0.3001 0.296 -0.0295 0.3081 -0.61 -0.3188 -0.0085 -0.6491 -0.4379 0.6315 0.9235 0.9365 0.0041 -0.1228 -1.5208 0.8037 0.0573 -1.362 0.9626 1.2894 -1.1252 -0.1203 0.156 1.3387 -1.0758 0.2074 0.2383 0.226 0.2878 0.2756 0.3064 -1.386 -0.123 1.3801 1.0496 -0.4641 -1.6388 0.7361 -0.9321 -1.6339 -1.0476 -0.4107 1.26 1.96 0.9571 1.9248 1.2917 0.7324 -0.9835 -2.4923 1.6668 -2.2046 1.9302 2.2172 -2.0918 0.0038 2.3074 -2.0071 0.2244 0.2031 0.3118 0.2907 0.3451 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037A522B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.253 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18123180466292584491 10675989 125 18266743485146954987 11513181 2 18199749137875779749 12677640 9 18196934594547132511 12788726 201 18191300485916626251 13140716 1 18410011043872698398 14040222 75 18269288901356301022 14295345 954 18335423530147257323 14466204 15 18122624130731646144 14725015 67 18045499712530184643 14790565 3 18194683902771062974 15320467 1 18338798918684321073 15815584 197 18267888192462593567 16112460 7 18054520114256242961 20764821 26 18409444816790424903 373842 8 18409735075323467313 437795 96 18408037407684198561 463206 1 18264207078903744873 5047190 48 18410290328690277700 6004065 56 18411691111273876439 653340 110 17833831569230521995 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 728 11.95 8.39 1.2 4.46 0.47 0.15 3 -2.78 -0.65 1.22 -0.06 0.05 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1551.92 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 400.9 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 47 168 66 58 93 186 42 64 145 122 153 97 100 136 141 130 37 101 12 151 51 133 49 175 179 111 17 171 155 41 43 82 127 154 5 76 108 45 21 86 129 137 68 167 85 39 161 103 20 156 169 11 29 115 65 57 110 107 144 120 149 89 138 87 94 83 163 54 27 22 139 56 119 148 70 146 182 61 90 162 2 98 81 121 8 143 165 63 126 55 78 166 73 53 124 62 147 6 109 18 134 15 102 99 35 157 125 159 164 113 170 105 116 14 75 84 176 117 185 142 4 23 71 96 123 59 80 74 13 104 184 19 34 50 172 181 3 40 132 60 178 69 112 10 24 88 48 36 79 140 128 28 38 9 25 26 46 72 31 91 44 92 183 7 77 152 95 174 30 131 52 160 16 106 158 32 173 118 177 33 114 67 135 150 180 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.43 10 0.57 11 0.42 12 0.3 13 -0.29 14 0.57 15 -0.14 16 0.14 17 -0.29 18 0.06 19 0.44 2 -0.57 20 0.66 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 30 -0.15 31 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.57 46 0.37 47 0.15 5 -0.73 50 0.15 53 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.06 8 0.14 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 15 21 22 24 25 28 rings 6 23 26 27 29 30 31 rings 6 32 33 34 35 36 37 rings 37 2 2 0 1 1 0 0 1 12