16639 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 8 8 7 7 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 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 8 9 4 8 11 9 25 6 8 9 18 7 19 20 10 21 22 12 23 24 13 14 26 27 28 15 29 16 30 17 31 17 32 33 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 5 6 8 9 18 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 0.1688 2.1654 -0.5175 0.0938 1.6266 2.8415 2.6833 0.3576 1.3792 3.9208 -1.7926 3.7814 -2.3362 -2.5503 -3.6195 -3.8337 -4.3683 1.7393 2.9918 3.7386 1.8105 2.5243 4.0812 4.8092 -0.3627 3.6541 2.9188 4.6764 -1.8238 -2.1883 -4.0371 -4.4177 -5.3676 -0.4701 2.5765 0.6163 1.5091 1.0927 0.1847 -0.8331 0.2943 1.8371 -1.7217 0.114 -2.7136 -0.8183 0.5327 -1.3247 0.0264 -0.9022 1.8211 -0.3445 0.7905 -1.4726 -0.3253 -2.2701 -1.1023 1.8514 -2.1954 -3.37 -3.3396 -1.198 1.254 -2.0482 0.3552 -1.2964 2.1595 -0.8745 0.1779 -0.6915 0.9808 0.8751 -0.254 1.2253 -0.3055 -0.3789 -0.0252 -1.5227 0.8663 -1.1251 0.6607 -1.3307 -0.4377 1.7908 1.824 0.6975 -0.0781 -1.2123 0.5567 -0.5489 -1.5256 -2.4786 -1.3699 -1.5926 1.7389 -1.85 1.355 -2.1853 -0.5977 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000040FF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.9123 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 17894632530415657230 11137873 295 18340489980442426727 11578080 2 17346017979617486256 116883 192 18337104562428564212 12363563 72 18339369543924109734 12623949 98 17831332710230295827 12670546 177 17821736052356362110 12892183 10 13470394531752950246 13296908 3 17968366961796769745 13533116 47 17988643043061633803 13544653 18 17917148299897265982 13705890 14 18409162229670326896 14252887 29 18341323461827303496 15375462 189 16845567634552318498 15502722 9 18264213671989494780 15536298 74 17895747525749019509 16945 1 17677594420088054961 17041 50 18186794768880791717 1813 80 17845389777337900118 18186145 218 17749384888703436945 193927 3 18059866012899814118 20388580 30 18413111645398953134 20645477 70 18336259145555821287 20671657 53 18339085895477325190 20871999 31 18041849402471085958 21401589 2 11315470565929864910 21864079 5 12685357514497625903 22182313 1 17170135852073620824 23114952 82 18041290975060445540 23382010 3 16370739131550289466 23557571 272 17097788021309718067 23559900 14 18334285474707084428 2748010 2 17386568118989705137 2838139 119 13768221488616098086 3060560 45 17969201439150433003 3323516 105 18186523206667761115 394222 165 14977960380836048290 4463277 69 18059855026315097982 474 4 11314320446428139422 4990 188 18113892784441119151 5262128 65 18261116278766711540 5281201 14 18260546744891916301 58051976 378 17388250406071498973 633830 44 17967803981931454413 7364860 26 18264486372264032660 84936 31 18200582735256927880 9709674 26 18042403711003308539 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 328.15 7.82 2.24 1.5 2.26 0.28 0.29 5.51 -2.22 -2.98 -0.97 0.09 0.07 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 687.553 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 186.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 21 22 24 17 18 7 20 19 16 12 5 14 2 11 3 10 23 4 6 25 13 15 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.57 11 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.57 25 0.37 29 0.15 3 -0.18 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.43 5 0.12 8 0.57 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 4 donor 1 5 anion 5 3 4 5 8 9 rings 6 11 13 14 15 16 17 rings 17 1 0 1 0 0 0 0 1 5