897193 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 17 16 8 7 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 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 10 10 11 11 12 13 13 14 14 15 15 18 18 19 19 20 20 21 21 22 17 9 12 16 8 9 9 16 26 13 16 29 8 10 11 12 14 23 15 24 25 18 19 17 27 17 28 20 30 21 31 22 32 22 33 34 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 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 7.0833 0.9219 -1.6057 1.0753 -1.1359 -3.349 3.5036 2.3633 0.2326 4.6956 3.4184 2.4825 -4.5002 5.8027 4.5255 -2.0025 5.7176 -5.754 -4.349 -6.8888 -5.4837 -6.7535 4.7957 2.5016 3.3656 -1.5902 6.7241 4.4452 -3.5261 -5.8705 -3.4052 -7.8776 -5.38 -7.637 -2.5135 3.1838 -0.7378 0.6056 1.5617 0.8199 0.2288 1.1012 1.6137 0.6609 -1.0513 2.473 -0.0017 -0.1871 -1.8992 0.4223 -1.4671 0.5865 -1.3773 -0.2239 -2.1876 -1.6107 1.6439 -1.4091 3.0953 2.4703 0.1612 -2.8936 1.8205 1.6657 -1.9011 0.2251 -3.268 -2.2417 -0.0848 0.14 -0.0357 0.0312 0.0631 0.0227 0.0241 0.0572 0.071 -0.5569 0.5718 0.117 -0.0167 -0.5905 0.5383 0.0116 -0.0428 0.0028 -0.0751 -0.0371 -0.1151 -0.096 -1.0099 1.0342 0.1599 0.0997 -1.0502 0.9698 0.0643 0.0484 -0.0934 -0.0223 -0.1611 -0.1272 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000DB0A900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.1578 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.49 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11167939182462471159 10299344 5 18408890624375624471 10411042 1 18339361869207922224 10622 236 17534606124378572554 11524674 6 17060618911022780079 11963148 33 18339637833568272782 12107183 9 18269563750053483769 12166972 35 18040438780708327820 12516196 113 18413387644292575592 12592606 108 18341610434979727631 12596602 18 17703792534934352802 13073987 5 18271246135861268961 13248334 5 18194964265352491152 13533116 47 18271243931878342905 13685833 64 18411699885316847656 13690498 29 18114176398306561373 13862211 1 18411420587999338778 13911852 28 18338796710929050318 13955234 65 18055351602518370344 14123256 34 18411142424136789514 14420673 8 18410013234949727343 14931854 50 17822292323757554850 15183329 4 18334573534422586987 15927050 60 17767120178990015892 17134984 74 17313104168107472434 17492 89 18122062267985153691 17844677 252 18411425050898192417 17857418 61 18411982477159102515 19784866 240 18412549798999165961 1979834 28 17274829038578221894 20028762 73 18341049628009752158 20526848 3 9223225256717037962 20832881 197 18410293618608898497 21130935 74 18271807990550258211 21150785 3 11963390782846827867 21267235 1 18411141320287587210 21585483 132 18268690857743088263 21682296 61 18411704288027785995 221357 26 18260827098571101472 22950370 63 18410295791793856020 22956985 138 17342396090154012246 23016692 55 18411989056927752524 23522609 53 18122660268471059997 23559900 14 18337949116708699609 249999 5 18057316400286342448 270888 7 9079106757411099534 28498 318 18409445874275422173 3004659 81 18113617872427683458 314194 84 18335711541504536232 335352 9 18410854353039690013 3421961 26 18340764935653877792 3472631 163 10737297831140652202 351380 3 18413105056671304942 3627633 1 18268431222769984024 4073 2 18043814401327028665 439807 62 18260548905049670727 46194498 28 17313664961934589676 465052 167 18272373074891097804 5104073 3 18060144279862827425 54039377 194 18339365163611563926 543368 44 8286202747776638227 559249 180 18341894074614232233 5718773 13 18337952278063338954 59682541 35 18272639170338949696 6138700 20 18409167684305647235 636775 8 18270408166799928086 77188 2 18411981364869224240 7970288 3 18339358574546201390 8863177 126 18263087785078570811 960060 61 17894917359830638204 999808 66 17967827076277054315 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 437.66 19.97 2.92 0.67 11.43 0.86 0 -16.25 1.39 -2.33 -0.16 -0.31 -0.03 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 930.439 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 7 10 8 4 3 9 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 -0.15 11 -0.15 12 -0.11 13 0.12 14 -0.15 15 -0.15 16 0.69 17 0.18 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.15 25 0.15 26 0.37 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.49 6 -0.55 7 0.05 8 0.17 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 5 donor 1 6 donor 5 2 4 8 9 12 rings 6 13 18 19 20 21 22 rings 6 7 10 11 14 15 17 rings 22 0 0 0 0 0 0 0 1 5