729925 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 9 9 9 8 8 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 2 3 4 5 5 6 6 6 7 8 8 9 9 9 10 11 11 12 12 13 14 14 14 16 17 17 18 19 19 20 20 21 21 22 22 15 15 15 16 23 35 8 16 28 24 10 11 10 12 15 25 13 26 13 27 29 17 19 20 18 18 30 24 21 31 22 32 23 33 23 34 1 1 1 2 1 1 1 1 1 3 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 17 14 30 18 16 24 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 34 35 -6.9802 -5.6691 -5.6468 0.1297 7.8462 -0.9629 1.5639 -2.3287 -4.6473 -3.3042 -2.6518 -4.9927 -3.9949 3.9636 -5.7138 0.1489 2.6029 1.4668 4.6002 4.6319 5.9051 5.9366 6.5733 1.5231 -3.0359 -1.9459 -6.0331 -0.8174 -4.2652 2.5542 4.0928 4.1494 6.3898 6.4522 8.129 0.5914 1.9261 1.9295 -2.2246 0.9857 -0.1611 2.3353 -0.5431 0.0614 0.438 -1.8883 -1.29 -2.2648 -0.4818 1.1036 -0.9963 -0.9948 -0.2515 -0.189 -0.2814 0.3039 0.2118 0.5043 1.1755 1.4914 -2.7044 -1.6031 0.845 -3.3168 -2.0816 -0.34 -0.5049 0.5281 0.366 1.1322 -0.0036 1.0935 -1.0809 -0.0046 -0.003 0.0073 0.0334 0.0005 -0.0017 0.0052 -0.0112 -0.0134 -0.0183 -0.0081 0.0038 0.0036 -0.0099 0.0132 -1.2143 1.1998 -1.2126 1.2014 -0.0048 0.0248 0.0144 -0.0157 -0.0189 0.0153 -0.0275 -0.0255 -2.1641 2.1483 -2.159 2.1455 -0.9221 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B234500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.006 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113902650118115955 10906281 52 18260844699806074930 11315181 36 18113616837346164583 12091667 2 18341332275132271759 12236239 1 18040150730337380410 12516196 113 18060420231310991776 12596602 18 14056725638540604349 12616971 3 16877666781124131238 13668630 136 12031790266791150252 14251764 18 17967813872756112971 14729087 3 18413105065572397904 14933364 13 18342459253096589042 15142383 8 17240474785057330452 15183329 4 18334574650623635861 15238133 3 18260551151918758590 15461852 350 17489302031845067495 15716309 27 11241974784743851971 15849732 13 17632578275153062532 1601671 61 18409446977517742022 16079462 125 17988634203469929450 17093844 174 18410009961815019235 18681886 176 18129936888073110787 20281389 69 18187363203628736733 21033648 29 17703776055424731130 21150785 3 16487252175168994213 21267235 1 18338803428885778683 21315763 178 17967526879015498034 21623969 137 14273452561608565578 21709351 56 18342451578143012279 220451 1 17240201049807184146 23081809 10 17894908555416875490 23522609 53 17822876228529301276 23559900 14 18130500920347760865 300161 21 18409165497903445470 3004659 81 18335143120164069996 335352 9 18411135861437051261 350125 39 18335419071222247620 3545911 37 18342739611603433243 4073 2 18187369852449848578 4340502 62 15863790586939857530 4463277 17 18409729582255389812 465052 167 10447925084035394064 5104073 3 18189054346748401248 5385378 56 18337677395196789619 542803 24 17749108897988539015 59755656 215 18202003200836438718 59755656 520 16805323318906406395 6328613 192 18335704991885650988 7226269 152 18413671296938953489 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 450.39 19.79 1.93 0.92 5.08 0.03 0 6.77 -0.01 -2.85 0 1 0.12 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 971.621 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 247 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 5 7 9 2 4 3 10 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.34 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.03 15 1.16 16 0.62 17 -0.18 18 0.08 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.49 25 0.15 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 4 -0.57 5 -0.53 6 -0.55 7 -0.56 8 0.12 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 14 19 20 21 22 23 rings 6 8 9 10 11 12 13 rings 24 0 0 0 1 0 1 0 1 4