11474879 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 40 17 8 8 8 8 8 7 6 6 6 6 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 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 16 16 17 20 20 21 21 22 22 23 23 24 25 26 26 27 28 28 28 17 13 15 24 28 18 19 14 36 37 9 14 15 13 17 12 13 20 15 16 22 19 21 18 18 23 19 24 29 25 30 26 31 27 32 25 33 27 34 35 38 39 40 1 2 2 1 1 2 2 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 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 40 0.1965 -0.596 1.0479 -5.5576 4.2984 -2.7003 1.6978 1.2495 -0.1809 -2.523 3.228 -3.076 -1.0621 2.0701 1.7831 4.0761 -0.7377 3.5409 -2.2088 -3.3616 -4.4664 3.7507 5.4505 -4.746 -5.2979 5.1193 5.9686 -6.963 -2.951 -4.9201 3.1093 6.1341 -6.3632 5.5221 7.0341 2.4076 0.727 -7.2421 -7.4553 -7.3242 -3.2525 1.5809 1.7075 2.3457 -1.9863 -3.0967 -2.6324 -0.4658 -0.6715 0.3394 1.1033 -0.8771 0.4998 -1.4006 0.8478 0.1423 -1.8372 -1.1439 -2.0266 1.4255 -1.0126 2.3251 0.3979 1.2886 0.0708 2.5776 1.6149 2.1363 2.3849 -1.953 3.0931 -0.3371 -0.105 3.5253 1.811 -3.2491 -2.8556 1.9026 3.0796 1.3831 0.8269 -0.5878 0.9018 -0.5791 -1.1607 0.9093 -1.0504 -0.0559 0.0705 -0.1239 0.3207 0.2653 -0.2412 -0.5783 0.4261 -0.2172 0.4451 -0.6876 0.5676 -0.4084 0.3711 0.7656 -0.3134 -0.302 0.0873 0.6691 0.1299 -0.4504 -0.714 0.673 1.1899 -0.7301 0.1901 1.0145 0.0546 -1.4274 -1.2197 0.5827 -0.7087 -1.1587 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AF17BF00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 130.0111 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.938 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187086199518069097 10319926 262 18264194968081966066 10411042 1 17620758284900851398 10675989 125 18049156675198186793 10835480 77 18341890814001585240 11112241 14 17344894433452753472 11595378 159 16878212096057840492 12107183 9 18115854240534781210 12236239 1 16081083818351527050 12403259 118 18118958329358727640 12403259 415 18410020943809089411 12730499 353 18411423886180813763 12788726 201 18059855004661251785 13140716 1 18335415751265178042 13402501 40 18411418431667514192 13540713 4 18339094764495679078 13544592 145 18410581656227084926 14790565 3 18050570638883286393 15196674 1 18411136943700101287 15927050 60 18408037425039271691 17980427 23 17822292460784461140 18608769 82 18337112367417817139 20715895 44 18410009927434473848 21033648 29 18341039830540179344 21236236 1 18338514257111096923 21279426 13 18340210704188096559 21421861 104 17677033656652594786 21859007 373 17460859718601985460 22182313 1 18267321965359662206 23559900 14 18340771451604458414 23569914 152 17053602707839549836 27425 322 17313388975825797144 2747138 104 18042141993556850003 3004659 81 18334579002258969374 3298306 158 18271809077097641654 335352 9 18338235960299565342 3380486 145 18124895687837933627 34797466 226 17846503612771337445 34934 24 18410570678311833711 350125 39 18261389988959379106 3545911 37 18412267267534256024 3680242 22 18263360300647831890 4073 2 18261114109808051874 4093350 32 17346320345694464277 4340502 62 18335421244432903653 495365 180 17917419934987740202 5104073 3 18334861601778634163 5265222 85 17907587170796080956 59755656 215 18411984646318248724 633830 44 18340196423654076071 9709674 26 18411985801094888359 9981440 41 18187086174144164507 9995097 60 18341053007699887288 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.77 13.87 3.35 0.89 5.29 1.29 -0.01 -10.78 -1.2 0.34 0.41 -0.32 0.2 2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1229.372 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.14 10 0.09 11 0.09 12 0.09 13 0.47 14 0.11 15 0.47 16 0.09 17 0.15 18 0.47 19 0.47 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 4 -0.36 5 -0.57 6 -0.57 7 -0.9 8 0.01 9 0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 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 6 10 12 20 21 24 25 rings 6 11 16 22 23 26 27 rings 6 8 11 14 15 16 18 rings 6 9 10 12 13 17 19 rings 28 0 0 0 0 0 0 0 1 5