711223 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 16 8 7 7 7 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 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 13 13 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 12 14 9 10 6 7 8 8 15 12 15 9 23 24 10 25 26 11 27 28 29 30 12 13 14 31 16 17 18 19 32 33 34 20 35 21 36 22 37 22 38 39 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 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 -1.543 3.7015 2.4671 2.799 0.9597 3.7707 2.1362 1.9542 3.9168 2.37 0.5633 0.153 -0.5631 -1.7631 2.2598 -3.1061 3.2322 -3.7429 -3.7644 -5.0401 -5.0615 -5.6992 3.8737 4.5642 2.7964 1.1094 4.9287 3.2135 1.6567 2.2385 -0.5058 2.8408 4.1835 3.4186 -3.243 -3.2812 -5.5367 -5.575 -6.7091 2.1516 -3.4074 -0.8856 1.4849 3.0648 -1.107 -1.8196 0.4155 -2.5773 -3.252 0.6593 1.9859 -0.222 0.4555 2.7195 -0.0742 3.8516 -0.3059 -0.3538 -0.8185 -0.8664 -1.0987 -0.4977 -0.8208 -1.6024 -1.7202 -2.7695 -2.859 -3.5384 -3.9434 -1.3028 4.714 3.5626 4.1494 -0.094 -0.1797 -0.9997 -1.0849 -1.4979 -0.0154 -0.1167 0.0085 -0.04 -0.0537 0.6492 -1.0733 -0.012 1.0244 -0.6065 -0.0047 -0.0266 0.022 0.0191 -0.0587 0.0406 -0.0897 1.2592 -1.1563 1.2809 -1.1344 0.0842 1.5549 -0.052 -1.9228 -1.4332 1.3949 1.8174 0.1759 -1.4448 0.0628 0.459 0.3683 -1.1257 2.2014 -2.1149 2.2297 -2.0662 0.1011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000ADA3700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.3209 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18195243544951527965 10411042 1 18266459806778531910 10622 236 17772726472969625063 1100329 8 18268424827831445184 11405975 8 18339645547339273713 114674 6 18259705605359039362 11578080 2 17458897129402141708 11796584 16 17385718072000247483 12107183 9 18126579916513762761 12236239 1 17702676600185391161 12363563 72 18263933145905371619 12553582 1 18341901740255721414 12730499 353 18191876827715050873 13009979 54 17845101683473824872 13083527 12 18412254022092426964 13140716 1 17980479280430323336 13533116 47 18271246123171214563 13544653 18 18336547110006576567 13785724 45 17983596121196665319 138480 1 18410856529955002084 13911987 19 17902520620455998005 13955234 65 18339360884905862608 14178342 30 17772197401079059563 14347424 109 18339939155888512689 14767858 380 18263103079984412214 14790565 3 17760934338824670812 14848160 33 18408884014526710871 14863182 85 18263369264297644148 15042514 8 17690004435905177872 15250474 111 18058438980383743439 15352361 1 18338233743711448251 15475509 84 17987249841322667369 15927050 60 17980200013789041036 17138139 8 17054126487791263367 17492 89 18411983551075266171 17818456 19 17487073180136999769 17859628 70 18410862078757453386 1813 80 18271816657208712047 18222031 100 18272932683022716366 18681886 176 15624828351618763985 19141452 34 17910956842309823609 20567600 70 18261105266766308426 20645477 70 18335412513144146991 20693207 138 17821449058489353743 21033650 10 15647326382510283925 21054139 6 17768804608985820333 21197605 99 17976267055827552283 21285901 2 17822559612520337445 21421861 104 18271824405524899265 21452121 199 18336261224631157384 21796203 349 18123219890077515538 221490 88 18335701619998512117 2255824 54 18341054120091135724 23559900 14 18336536145181903689 312423 11 18338528464583408753 314194 84 18411138039006861387 33824 294 18338518671820648944 3421961 26 18410575084705316129 345986 75 17988931050345849425 5104073 3 18269269075919138008 5309563 4 18267022756463207207 56633871 153 17838346181264926619 59682541 52 18196626637149605261 6025842 7 18338795740260874637 621550 34 18262232356247288069 6679774 75 17970613303419127400 7064713 232 16988560169980728607 7364860 26 18411138073704164336 7970288 3 18265893566627649475 8272917 22 18341055219666119077 9709674 26 18407760331054802779 9841814 1 18410299086112847890 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 435.79 10.41 4.14 1.02 12.21 0.95 -0.05 -6.13 -1.01 -7.63 0.27 0.79 -0.46 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 943.061 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 4 10 5 8 3 9 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.08 10 0.28 12 0.3 13 -0.15 14 -0.01 15 0.48 16 0.05 17 0.14 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 -0.15 3 -0.84 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 5 -0.57 6 0.37 7 0.37 8 0.41 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 cation 1 5 acceptor 3 4 5 15 cation 5 1 11 12 13 14 rings 6 16 18 19 20 21 22 rings 6 2 3 6 7 9 10 rings 6 4 5 8 11 12 15 rings 22 0 0 0 0 0 0 0 1 1