60622730 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 16 8 8 8 7 7 7 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 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 19 20 21 21 22 22 23 24 25 25 26 27 27 19 20 14 23 27 24 27 8 14 34 11 15 16 18 19 9 11 28 10 29 30 12 13 31 32 33 35 36 40 37 38 39 17 41 42 43 44 45 46 18 47 48 20 21 49 22 25 23 50 24 26 26 51 52 53 54 1 1 2 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 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 8 5 9 11 28 3 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 1.819 -3.3623 4.5937 6.1343 -2.6115 -5.8683 0.7024 -3.5625 -2.955 -2.0343 -4.8435 -1.5458 -0.8331 -2.5949 -6.5676 -6.8205 -1.4948 -0.174 1.7862 0.2556 2.9287 3.1314 4.2367 5.1163 3.8274 4.9392 5.7971 -3.7997 -2.4097 -3.7565 -2.6139 -5.2247 -4.5594 -1.9695 -0.9484 -0.9268 -0.2949 -1.1386 -0.1266 -2.3912 -7.0641 -7.3293 -5.8864 -7.5783 -7.3312 -6.3129 -1.8253 -1.3698 -0.255 2.4551 3.6988 5.6316 6.628 5.6639 -3.1188 -2.3914 1.9096 1.7654 -0.4393 1.3428 -1.4705 0.454 1.8584 2.0123 0.4824 3.4604 1.0669 -1.8029 0.6515 1.7734 -2.4956 -2.5191 -1.6804 -3.5076 -0.7988 0.1294 0.9505 0.8682 -0.8827 -0.0395 2.4214 0.0391 2.1505 2.5972 1.788 -0.5336 0.8611 -0.0514 3.7399 3.6017 1.152 0.0269 1.2971 4.153 -0.2639 1.3063 0.3917 2.4362 0.9257 2.3505 -3.5212 -2.0138 -4.4105 0.2145 -1.5667 -0.0961 2.2922 3.4919 -1.0122 -0.3793 1.7069 -0.1407 0.6275 0.2708 0.6366 0.0023 -0.1852 -1.4153 0.8512 -1.5154 -1.3674 0.378 -0.8136 1.2959 1.1591 0.4363 -0.077 -0.4242 -0.1248 0.8993 0.8098 -0.2453 -1.2027 -1.2692 1.0984 -0.9844 0.7226 -0.3047 -2.3196 1.0238 1.8439 1.3129 -0.6408 -2.4078 -0.4177 -1.5094 -2.1727 -1.5851 -0.4714 -1.2524 -1.6299 0.8634 1.7671 2.0769 1.3645 2.1365 -0.728 1.7438 -2.0365 -2.1014 1.8015 0.9039 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039D078A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.6426 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.901 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18116421558258938695 10165383 225 18412832369635447288 11112241 14 18130780200807361577 11595378 159 17458336438606363096 12596602 18 17632577137329788945 12730499 353 18341341002157729283 13402501 40 18410575097653826808 13617811 41 18187647990448012397 14279260 333 17773321124376512734 14840074 17 18186806872473243413 15297060 5 18120406287250617780 15840311 113 18055086359420323041 20715895 44 18343021116729188056 21033648 29 18200869703702110216 24771293 8 18408887335248645613 2838139 119 18340764841232896111 350125 39 18335423405429798566 46194498 28 17985553251688547719 469060 322 17313656156898087679 57307002 19 18187069659947607157 6004065 56 18335979866019724549 7808743 9 18337106864810291474 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.95 15.25 4.04 1.42 6.18 1.45 -0.08 -12.62 3.1 -0.52 -0.52 -0.27 -0.61 1.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1092.592 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 38 166 198 64 216 133 45 56 48 110 211 205 196 32 161 173 101 28 39 47 17 137 105 9 79 114 185 138 142 203 22 94 57 70 204 179 152 116 26 11 172 77 88 194 33 55 209 121 120 200 155 118 13 73 124 93 132 215 207 146 195 92 206 53 186 214 182 67 149 129 151 201 107 100 109 62 180 72 184 58 131 43 50 174 91 167 128 98 41 123 19 36 20 23 84 99 113 15 159 85 170 193 81 46 188 69 130 119 59 75 37 134 210 177 148 65 108 158 68 125 6 49 115 61 163 2 122 95 102 97 183 190 144 42 8 18 212 157 147 140 169 34 165 66 171 141 192 145 7 10 16 30 83 86 202 27 112 60 12 25 181 213 74 96 89 191 189 104 63 187 135 143 80 103 176 139 14 156 5 71 154 150 117 87 126 162 3 54 21 35 52 160 106 168 76 44 31 127 197 24 136 199 111 51 29 4 90 82 175 40 178 164 78 153 208 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.08 11 0.27 14 0.57 15 0.27 16 0.27 17 0.24 18 0.05 19 0.33 2 -0.57 20 -0.11 21 0.05 22 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 0.56 3 -0.36 34 0.37 4 -0.36 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 6 -0.81 7 -0.57 8 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 7 acceptor 3 10 12 13 hydrophobe 5 1 7 18 19 20 rings 5 3 4 23 24 27 rings 6 21 22 23 24 25 26 rings 27 1 0 1 0 0 0 0 1 2