25533875 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 16 16 8 7 7 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 2 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 12 14 14 14 14 15 15 15 17 17 17 18 19 19 20 20 21 10 13 18 21 16 11 13 13 16 32 7 8 12 22 9 23 24 10 25 26 11 27 28 11 29 30 31 15 16 35 36 17 33 34 18 37 38 19 20 39 21 40 41 1 1 1 1 2 1 2 1 1 1 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 2 1 1 2 1 1 6 7 12 8 22 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 -1.2997 2.7182 1.0119 -1.5269 0.6234 -5.2717 -5.016 -4.0005 -3.9117 -2.805 -2.7435 -6.4348 -0.6875 2.8232 3.9079 1.3987 3.7649 3.9541 5.0316 4.8401 3.6235 -5.5493 -5.9361 -4.7247 -3.845 -4.1307 -4.3098 -3.6008 -6.2233 -7.3499 -6.6307 1.0801 4.8915 3.8709 2.947 2.9652 2.8015 4.5298 5.9181 5.5582 3.2231 0.9421 1.7313 -2.8964 -1.2797 -0.8114 0.6853 -0.1849 1.4671 -1.2308 0.5779 -0.6322 1.6465 -0.5405 -1.8985 -1.9259 -1.9379 -0.8374 0.5744 1.1098 2.488 2.9535 0.0138 -0.699 0.4646 2.3167 1.87 -2.046 -1.6636 2.332 1.096 2.2452 -0.0903 -1.8601 -2.9002 -2.7661 -1.0148 -0.9484 -1.017 0.5454 3.1068 3.9527 -1.1765 0.9088 0.1825 0.1378 -0.8468 -0.1244 1.1301 -0.5383 0.8915 -0.4714 0.19 0.1114 -0.5561 -1.0076 0.0741 -0.4811 1.1485 0.6509 -0.0199 -0.326 0.1223 -0.9489 1.4326 1.9665 0.1386 -1.5496 0.2755 1.8486 0.939 0.3537 -0.7842 -1.3996 -0.4061 0.5779 -1.667 -1.6401 1.6607 1.916 -0.2796 -0.8482 0.0255 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01859DB300000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.3695 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.44 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045977 3 18334017168184817763 11595378 159 16443618013255479461 12403259 415 18041556940735891445 12596602 18 15140967274531315452 12633257 1 18188755215641171498 12788726 201 17703800205894487608 12925494 130 18266453214178403561 13402501 40 18407759235806610572 13878862 14 18267563767786685813 14251764 38 18270121189110313209 14251764 75 18122347041291545500 14341114 176 18333735705987416585 151778 21 18338794645408723944 15183329 4 8358264761061639719 15342168 16 18342737442117402382 15348495 7 18260271841252410411 17810953 82 18412823599418016256 17844677 252 18270687441908681597 1813 80 16153427259542809309 19784866 170 18335140916497538021 20465049 17 18410866477716328004 20567600 234 18411698803412259481 21033650 10 14404923378512906162 21315764 268 18188767237212454213 21315764 371 15791728654584540704 21365058 113 17984724237665017718 21792934 111 18041289777835766585 21859007 373 17168974583781314477 22122407 14 17917722279580165297 23227448 37 18342453785355749919 23559900 14 17968673626335139935 2637199 183 18340209717263496668 34797466 226 17988934357728999967 397830 11 18335998531989511859 474 4 18342737420853744154 49207404 50 18334858354962595242 5104073 3 18261685805032157051 633830 44 18412538817031722942 7808743 9 18049160261912447788 8272917 22 18342739602892036556 960060 61 10735876201186718850 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 424.04 13.81 2.96 1.06 9.84 0.12 -0.04 7.36 -2.4 -3.67 0.13 0.04 -0.06 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 862.766 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 248.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 75 103 66 176 46 116 73 86 182 192 135 122 144 109 179 162 180 42 115 160 16 80 134 199 113 172 94 8 52 118 170 63 23 6 107 189 187 153 48 78 20 150 167 71 92 178 37 190 2 146 184 124 97 177 155 1 133 119 164 26 69 30 90 191 145 147 82 143 168 61 96 169 123 24 13 65 49 40 108 205 84 149 45 55 79 88 106 59 127 196 112 87 130 64 159 32 105 142 89 77 51 165 156 10 204 148 200 76 15 186 188 74 11 95 81 70 91 201 38 202 27 93 125 5 128 67 72 102 171 43 195 33 111 68 29 136 7 193 60 181 114 117 151 12 85 152 17 126 47 99 139 36 138 98 140 157 137 120 50 101 158 19 121 183 141 129 166 54 22 163 58 174 206 41 35 175 34 14 28 161 203 198 44 173 4 57 39 21 131 62 31 9 56 104 18 53 25 83 132 100 185 110 197 194 154 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.08 10 -0.14 11 0.05 13 0.44 14 0.06 16 0.57 17 0.18 18 -0.14 19 -0.15 2 -0.08 20 -0.15 21 -0.11 3 -0.57 32 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.49 8 0.18 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 5 donor 5 1 4 10 11 13 rings 5 2 18 19 20 21 rings 6 6 7 8 9 10 11 rings 21 1 1 0 0 0 0 0 1 3