131938 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 15 8 8 8 8 8 7 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 2 3 4 4 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 2 3 5 17 36 37 18 38 18 15 16 35 9 10 14 19 12 15 20 11 21 22 13 17 23 13 24 25 26 27 16 28 29 30 31 18 32 33 34 1 1 2 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 1 1 1 8 9 14 10 19 2 1 9 8 12 15 20 1 1 11 10 17 13 23 2 1 16 7 14 18 32 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 -4.2886 -5.1488 -4.6408 4.3801 -4.4454 5.2686 2.8994 0.8107 0.834 -0.215 -1.6166 -0.5779 -1.5903 2.2221 1.5402 2.8748 -2.6079 4.3014 0.5087 1.419 -0.2502 0.094 -1.9486 -0.923 -0.5522 -1.3766 -2.5446 2.8443 2.1801 1.6085 0.973 2.3688 -2.3239 -2.6009 3.4355 -6.1169 -5.5123 5.3088 0.4171 1.5609 0.6163 2.1155 -0.9662 0.0785 -1.0692 -0.0469 -1.5047 0.8157 0.1925 -2.1064 -1.2361 0.5575 -1.6181 0.3442 1.0542 0.7952 -0.056 -2.0987 1.8143 0.9605 0.1465 -2.2421 -3.106 -1.2332 -1.7387 0.0953 1.626 -2.6733 -1.119 0.9197 1.1074 2.0785 -1.5941 1.4397 0.3153 2.4305 -0.2867 -1.0264 1.2729 -0.007 -0.8202 -0.5137 -0.7111 1.109 0.6044 0.352 0.3842 0.5707 -0.1698 1.0343 -0.7597 -0.3331 -0.3963 -0.3034 2.1656 1.3218 0.8058 -0.69 1.4298 1.6043 0.1204 -1.2448 -0.0231 1.8138 1.28 -1.0488 -1.5534 -1.1172 -1.4536 -0.0067 -0.0188 -1.1278 1.6077 0.0193 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002036200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -4.1501 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.968 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18334569114790697085 11796584 16 13110964206323547837 12251169 10 11602825709229268640 12596602 18 14707213244667540420 12616999 72 17275103907889852318 12633257 1 14129350571977869997 12670546 177 18272930526985758375 12730499 353 18413113861539118499 13583140 156 16008743654394456753 14123255 52 18260544528367063905 14911166 2 18273496779885094008 14943859 89 18187085069983562778 15885798 251 10519987075566094595 16945 1 17847063281190623706 17804303 29 8790889596356857914 17834072 32 18263368147679870068 17834072 33 17988640822167539229 1813 80 13039191415977594402 18186145 218 17989197145171084897 193927 3 12535347947400512757 19784866 240 15410068257610420374 200 152 16558755619873657218 20645477 56 18259987102063332220 20645477 70 17988370282177973782 20871999 31 18270114750589858823 21637258 2 13901909969159726284 231179 274 18040150699634104348 23227448 37 18190462842618489956 23402539 116 18408598171520410820 23402655 69 18201717319444808901 23557571 272 18264220268837961922 23559900 14 18272092734381955912 25 1 18342740702034646058 26918003 58 9223229650663396917 2838139 119 18187926248488748668 2916195 48 18335135435929565576 293599 30 18335421266139978537 328317 168 18334012808708246063 3323516 105 17989481948409839435 3759504 43 17895195540562424683 4028521 119 18410855468728717477 4047638 21 18407763633989992472 42 15 9727632817207636141 4990 188 17846500330862382981 58051976 378 18411980230532738045 633830 44 18267866090993132031 69090 78 18411420626532835646 83771 10 10735878365676188402 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 339.95 10.15 1.84 1.03 2.78 0.39 0.13 -5.07 -2.49 -0.27 -0.1 0.3 0.01 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 679.972 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 199.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 8 4 7 5 3 6 9 2 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 1.24 15 0.27 16 0.33 18 0.66 2 -0.77 3 -0.77 35 0.36 36 0.5 37 0.5 38 0.5 4 -0.65 5 -0.7 6 -0.57 7 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 4 6 18 anion 4 1 2 3 5 anion 6 7 8 9 14 15 16 rings 6 8 9 10 11 12 13 rings 18 4 4 0 0 0 0 0 1 1