3559035 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 16 8 8 7 7 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 1 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 9 9 10 12 12 13 13 14 14 15 16 16 16 18 18 19 19 20 20 21 21 22 23 23 23 8 11 9 10 17 6 11 11 17 29 7 8 10 12 9 24 25 13 14 26 15 27 15 28 30 17 18 20 19 31 21 23 22 32 22 33 34 35 36 37 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 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 -0.7328 -4.6744 1.7771 -0.8896 1.3227 -2.1658 -3.3889 -2.2768 -3.5526 -4.5998 -0.045 -3.3962 -5.8083 -4.61 -5.8119 3.6205 2.1755 4.5024 5.8708 4.071 6.3393 5.4393 6.8335 -3.5438 -3.7358 -2.4713 -6.7495 -4.619 1.7466 -6.7527 4.1431 3.4128 7.403 5.8054 7.8128 6.4802 6.9605 -2.3601 -1.6176 1.527 0.2097 -0.7518 -0.2898 0.4671 -1.6468 -2.3767 -0.2439 -0.7971 1.8639 0.4474 2.5481 1.8423 0.0892 0.3731 1.0813 0.812 -1.1653 -0.446 -1.4347 1.8687 -3.3327 -2.5762 2.4327 -0.0922 3.6343 -1.6627 2.381 2.0615 -1.9516 -0.6684 -2.4113 1.7265 2.8635 1.8449 0.2863 -0.0691 -0.3063 -0.0344 -0.0016 0.0776 0.0197 0.2554 0.4405 -0.0395 0.0585 0.002 -0.1369 -0.0792 -0.1504 -0.1572 -0.177 0.2403 0.2593 -0.5363 -0.1196 -0.5175 0.6854 -0.0929 1.5021 0.0482 -0.2006 -0.0926 0.1451 -0.2203 0.5432 -0.8913 -0.1093 -0.8209 0.2157 0.3935 1.7723 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00364E7B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.3687 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.626 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259989287890709704 10411042 1 17832988622455877675 10595046 47 18335984276397106302 10835480 77 18343297089768980880 11315181 36 17894911883725970247 11578080 2 13756977809711607153 11719270 70 18131630059646855814 12107183 9 17902222313427828362 12236239 1 17894630366052891762 12403259 415 18131346448920704288 12616971 3 16515691065091552966 12838862 33 18262501625533591765 13073987 5 18334574655193169802 13402501 40 18413107242857436660 13403585 85 18411980299246875065 13533116 47 17775287119580718222 13785724 45 17761770668501352082 13911987 19 16773800324337026492 14556957 393 15625955282317408152 14933364 13 18412547604597788784 15042514 8 18191594262366039931 15183329 4 18411137996368126058 15196674 1 18410857663857945246 16079462 125 18131343133749445960 17349148 13 13686300184027673794 17844677 252 18338243751216992728 18608769 82 18410296943557313251 19489759 90 18410012143642561563 20281389 69 18334294245146665736 21033648 29 18059280054948513088 21236236 1 18411418423599643695 21267235 1 18335146427520924883 21279426 13 18340209583534149654 21421861 104 17749937866375806874 23402539 116 18413103974571499287 23536379 177 18410855447633728146 23559900 14 18342733056935019033 23569914 2 17622108695443617816 2916195 48 18413103983240658904 300161 21 18342736334575008890 3004659 81 18335986385758805006 335352 9 18408887317150417820 34797466 226 17918280835275302174 3545911 37 18410857638056389007 4073 2 18187088394921610122 4214541 1 18410013238516259181 441001 317 18411136931231963393 465052 167 11674874482011097336 5104073 3 18260829285078838058 5283173 99 18412825763796664608 5385378 56 18189620432281363803 559249 180 18408885113890716994 59682541 35 18261123967860595233 5969126 39 18198898301071762319 59755656 215 18338802199849749758 59755656 520 18259982661188922159 6327066 14 18190172400668268493 6328613 192 18187937209255649116 636775 72 18341608239661271584 7226269 152 18273217465430356169 9965369 4 18335980874476994474 9981440 41 18261118456943235955 9995097 60 18413390930100682662 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.48 17.84 2.53 0.68 14.46 0.07 -0.01 -7.1 -0.2 -2.16 -0.2 0.26 0.02 1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1002.005 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 10 5 9 11 2 3 7 4 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.08 10 0.08 11 0.44 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 0.54 18 -0.15 19 -0.14 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.14 26 0.15 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 0.17 7 0.05 8 -0.14 9 0.46 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 3 acceptor 1 5 donor 5 1 4 6 8 11 rings 6 16 18 19 20 21 22 rings 6 2 6 7 8 9 10 rings 6 7 10 12 13 14 15 rings 23 0 0 0 0 0 0 0 1 3