4332683 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 41 42 43 44 9 9 9 8 8 8 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 1 1 1 1 1 1 2 3 4 4 5 5 6 7 7 7 7 8 8 9 9 9 9 10 10 11 11 11 13 13 14 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 12 19 13 44 19 8 16 17 18 12 14 10 20 21 22 14 15 12 13 15 19 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 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 13 5 11 19 23 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 36 37 38 39 40 41 42 43 44 -2.5136 -4.0707 -2.3037 -1.273 -2.4233 -3.5171 1.4813 1.1047 2.7793 1.7218 -0.5687 -0.2092 -2.035 2.0786 0.3863 3.0219 0.7823 1.115 -2.3956 2.8192 2.5262 4.2381 -2.7449 3.1185 0.0864 3.2801 3.3811 3.5894 0.9794 1.1554 -0.3029 1.4713 1.5695 0.0346 3.6145 1.8776 3.0012 1.5768 3.3177 2.4942 4.9541 4.5505 4.3425 -3.3953 0.6269 1.2365 2.4875 -1.8079 0.9878 -1.4744 -2.7399 -1.31 2.0912 1.0386 0.4038 -0.9233 0.4673 -0.3108 1.4046 -2.9033 -3.3706 -3.679 -1.0171 2.895 3.1089 1.5691 1.2193 -0.56 2.4393 -3.9617 -2.3902 -2.5585 -2.7733 -4.3842 -3.4467 -4.7019 -3.3095 -3.7322 3.6493 3.422 2.2274 3.6412 3.8661 2.5975 2.4001 0.8955 1.0465 0.9999 -1.8129 -0.4095 -0.6905 0.213 1.742 0.6296 -0.1934 -0.026 0.0687 0.1029 0.3169 0.1623 0.4854 -0.0548 0.2904 -0.3891 -1.4391 1.0054 0.4565 1.4049 -1.0861 -0.1478 -0.629 -0.1969 0.4156 -0.5238 -1.2893 0.4837 -2.3372 -1.6287 -1.3238 0.838 1.932 1.1712 1.3928 1.594 2.2554 -0.962 -1.1309 -2.0554 -0.1611 0.6588 -1.1059 1.7756 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00421C8B00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 72.8134 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.621 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18124058946108434608 10670039 82 16535104351968269700 10871710 139 16387348676243621212 10967382 1 18338518508854186056 1100329 8 17403741047485936520 11578080 2 16734091337493869606 11680986 33 18337953389636403202 116883 192 16973361367082932510 121448 382 17770196560546984644 12160290 23 17764874988940900114 12173636 292 18123187076252917652 12553582 1 17764037869587134402 12730499 353 18410857668432565345 12788726 201 17474089378036872962 13140716 1 18411420622269432864 13583140 156 16808668118803075328 13681431 1 18125724483107443302 14022347 108 17331706555908093619 14223421 5 18335711554426802931 14614273 12 18263362650005225245 14790565 3 17833006205719171361 15042514 8 17688312708659847706 15309172 13 18194976355035660753 16752209 62 18051118491604136402 16945 1 18266464208818836410 1813 80 17554620490992933790 18186145 218 18199479916462291816 18785283 64 18264220140146925929 19591789 44 18268155442755441946 20510252 161 17839465831783318064 20600515 1 17685188605145941722 21029758 11 17835516029565559706 21033648 29 18127115597282653936 21160774 45 17907009934789175551 21524375 3 18267872863966777170 22182313 1 18113621179805624487 22907989 373 17686334682735294364 23114952 82 18335981952498007221 2334 1 18267589185534531168 23366157 5 18114185211632245322 23419403 2 17033100295226283450 23559900 14 18339071592951249928 238 59 18267281231868150455 2748010 2 18338244872140049506 3091708 16 9188468581808635770 34934 24 18049719612156066162 350125 39 18338244872140108122 352729 6 17979079615234378354 458136 41 18194710217460906720 532947 4 18342453708773955246 5845 1 8392586540208049234 59755656 215 18335988652594273583 6138700 20 18338524037284620470 7364860 26 18341050714224183450 74978 22 18193841440314243035 81228 2 17259897949956439986 84936 182 18201430359421016976 9709674 26 18336825304071423599 9862522 239 18192410052416211280 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 433.9 5.86 4.56 1.18 0.6 3.54 -0.06 -4.26 -0.08 -2.88 -0.43 0.21 -0.18 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 934.966 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 247.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 3 1 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.34 10 -0.14 11 -0.14 12 0.08 13 0.48 14 -0.15 15 -0.15 19 0.66 2 -0.34 23 1.02 24 0.15 25 0.15 3 -0.34 4 -0.23 44 0.4 5 -0.68 6 -0.57 7 0.14 8 -0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 5 acceptor 1 5 donor 1 6 acceptor 4 7 16 17 18 hydrophobe 4 9 20 21 22 hydrophobe 5 4 11 12 13 19 rings 6 8 10 11 12 14 15 rings 23 1 0 1 0 0 0 0 1 1