53393837 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 8 8 8 8 7 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 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 21 22 22 22 23 23 23 24 24 25 25 26 27 27 28 28 29 29 30 31 31 33 33 33 34 34 34 20 21 30 33 32 34 11 17 21 18 19 20 8 9 25 26 10 26 12 13 35 14 38 39 15 36 37 16 41 42 16 40 43 44 45 20 46 47 22 50 51 23 48 49 25 24 54 55 24 52 53 56 57 58 59 27 28 29 30 60 31 61 32 32 62 63 64 65 66 67 68 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 1 1 1 1 1 2 1 1 1 2 1 2 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 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 3.0981 0.6773 -5.4697 -7.7083 2.844 4.6996 -0.5671 -1.4662 -1.0641 -2.3808 3.3923 2.7956 3.168 3.3217 3.692 3.0988 3.7716 5.6031 4.8027 3.8207 1.4436 5.4035 4.5864 5.5242 0.9183 -2.5883 -3.9005 -4.0544 -5.0243 -5.3318 -6.3017 -6.4556 -5.5458 -8.8032 4.4761 2.116 3.679 3.051 1.7039 3.4573 4.3938 2.8277 4.7853 3.5472 2.0229 4.7556 3.4268 5.8037 4.078 5.4638 6.6271 4.7447 3.5478 4.4092 6.1392 5.2923 6.559 1.3782 1.0783 -3.1962 -4.9352 -7.128 -5.6617 -4.6271 -6.4109 -9.7211 -8.8281 -8.8127 0.453 -1.9676 0.692 0.5654 -1.0599 1.8696 0.2818 0.3781 0.1751 0.2017 -2.2887 -2.609 -3.4372 -3.9339 -4.7615 -5.0769 -0.0038 2.2644 2.6881 0.7873 -1.024 3.7341 4.1647 4.6323 0.294 0.3236 0.3864 0.5104 0.3225 0.5709 0.3827 0.507 -0.516 0.4934 -2.1708 -3.5849 -3.2134 -1.8292 -2.6663 -5.5715 -3.8406 -4.1649 -4.716 -5.9962 -5.2643 -0.4044 0.6456 2.5285 2.3638 1.6515 2.0945 4.7687 4.3199 3.8662 4.0348 5.6682 4.6179 0.523 1.1106 0.5631 0.2256 0.3272 -0.2542 -1.0995 -1.1106 0.5543 -0.4672 1.3459 1.4522 -0.5537 2.5447 0.9028 -0.5331 0.5432 -1.5822 -0.5927 -2.8222 -2.6567 -0.0121 1.361 -0.9987 1.9072 -0.4492 0.9211 -0.7728 -0.5449 1.7532 0.5099 -0.7667 -0.9086 1.4334 0.3215 -1.3162 -1.3149 -0.7429 0.6379 -1.5669 1.1949 -1.0099 0.3709 3.2992 -0.0086 0.1231 -1.2568 -1.9438 2.0845 1.3547 -1.149 2.1203 2.8579 -0.3708 1.3144 0.8178 -1.0335 -1.5801 2.1712 2.5066 -1.4369 -0.1915 2.3335 1.1158 -1.3533 -1.6626 0.0501 0.6851 -2.2819 -0.6065 1.3042 -2.6462 -1.7102 4.3544 3.182 2.9889 0.5854 -0.5343 -0.6963 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032EB9AD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.088 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 15482404083561130225 11070050 100 18336267933501975064 11399510 152 18262817189502071257 11505856 67 17326902180258996700 12342043 65 17751357274840247686 12522641 24 18410577245395801246 13533116 47 18336829680506104175 13540713 4 17605820439624919045 13955234 65 18337103489293174150 14114211 68 18337685195548281540 14347329 18 15913337896301509083 14347424 109 18339358549028845405 14400156 147 16447549712777202250 14565420 104 18411133684263087344 14840074 17 17988648536061529177 14950920 106 18269001882194054435 15131766 46 18200580519064866037 15183329 4 14620529946735513196 15324884 4 17460573858658948806 15392192 104 18041288780569358381 15419009 47 8500727348279574571 15444296 121 17478897086860433248 16096371 109 18408597085157792736 19319366 153 18272081734459248220 1979834 28 18040152937660589756 20501277 246 18040726865212678840 20505436 4 18059854025687718044 21049683 271 18188774913052579918 21130935 74 18261680282058090035 21136928 129 17975420424017822856 21796203 349 18195246616512910850 21814621 53 18115027386648601113 21927370 108 17908423551210581266 23559900 14 17096090147628746047 23845131 108 18264486359748201202 27425 322 18128819831994749644 3178227 256 18335412458048141594 38570 142 17917720157555032116 394071 54 18410014359593083165 57634706 229 17979918534481232344 58260988 587 18408606972435985726 5912855 24 18200863093468822071 613672 6 17022907852612489767 6523845 18 18260834821882675644 6698420 124 18197493146849961160 86090 222 17605283891078851563 9962374 69 18341036420415676847 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 646.34 20.11 5.8 2.39 38.92 3.76 0.7 -13.42 6.52 -19.73 2.04 2.66 0.02 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1357.23 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 361.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 170 55 161 69 133 167 185 211 92 199 152 19 217 102 21 196 84 216 204 135 197 117 162 76 58 20 110 173 22 200 27 198 98 183 60 91 57 154 99 97 122 87 49 118 53 94 186 29 171 83 130 26 169 61 209 218 9 179 165 215 44 56 6 143 194 107 93 210 82 51 153 59 176 32 108 79 163 140 67 40 101 12 193 208 23 141 100 212 34 144 112 125 14 5 39 159 146 4 68 164 121 126 25 142 184 155 65 37 10 191 66 195 78 105 43 45 150 131 11 178 205 111 139 214 160 180 36 116 77 158 190 17 166 81 149 187 85 28 41 103 120 47 123 16 168 46 115 3 72 18 8 189 70 145 136 75 106 109 201 13 35 113 148 147 138 181 63 124 104 88 213 89 137 64 114 96 62 156 182 15 71 203 151 202 30 175 177 129 52 42 192 188 172 157 38 132 80 33 7 86 95 90 134 207 219 127 48 119 24 128 74 2 50 206 54 174 73 31 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.57 10 -0.23 11 0.3 17 0.36 18 0.3 19 0.3 2 -0.57 20 0.57 21 0.57 25 0.32 26 0.46 27 0.05 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 0.08 33 0.28 34 0.28 4 -0.36 5 -0.66 6 -0.66 60 0.15 61 0.15 62 0.15 7 0.58 8 -0.71 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 12.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 8 10 26 cation 5 7 8 9 10 26 rings 6 11 12 13 14 15 16 rings 6 27 28 29 30 31 32 rings 6 6 18 19 22 23 24 rings 34 0 0 0 0 0 0 0 1 1