67207036 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 16 8 8 7 7 7 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 1 1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 14 14 14 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 18 26 15 16 7 16 30 8 12 14 15 33 8 11 10 10 13 15 27 13 28 16 18 29 17 31 32 19 20 21 22 34 23 35 24 36 25 37 25 38 26 39 40 41 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 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 41 -4.4082 2.3305 -4.9637 -2.7946 -2.4589 3.3661 -1.5436 -1.3896 0.9424 -0.1346 -0.4729 -3.6282 0.7728 4.7244 2.2426 -3.8727 5.3037 -4.7467 5.1625 5.9832 -6.0938 5.7009 6.5215 -6.8579 6.3804 -6.0659 -0.0079 -0.5994 1.5754 -2.9002 4.751 5.3161 3.2563 4.639 6.0983 -6.529 5.5917 7.0503 -7.9333 6.7997 -6.3814 2.6398 0.2078 -1.6027 -2.2075 0.3429 -1.281 -1.8366 -0.5596 -1.0688 -0.1813 -2.7311 -0.0009 -2.3427 -0.9702 -0.6641 -1.3514 0.1379 0.9613 1.4639 -0.1591 0.707 2.4932 0.8702 1.9061 2.1962 3.031 0.8148 -3.7268 -3.0735 -3.1303 -0.7036 -1.8857 -1.9308 1.7103 -1.188 -0.2823 3.5257 0.6392 1.9418 2.9975 4.0638 0.0314 -2.0593 1.2863 0.8067 -0.3071 -0.6143 0.3074 -0.2316 -0.6657 -0.7193 0.3643 0.1401 -0.1249 -0.9983 -1.1767 0.7947 -0.167 0.0144 -0.5761 1.0142 -0.1219 0.1962 1.7866 -0.2138 1.3776 -0.144 -1.1385 0.7808 -0.0932 1.2179 -2.0614 -0.8853 0.157 -1.4957 1.3446 -0.1747 -0.1225 2.7068 -0.3297 1.979 -0.1888 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04017F7C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.0822 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113626693937269921 10319926 262 18041287629154405626 10554248 39 16630254597543307774 10692045 39 18187921725882729266 11393246 34 11025804219297800417 11408170 108 11674890979350682177 12107183 9 18260820476580662658 12403259 118 18041288750335964415 12403259 415 18341062864539276302 12422481 6 17458341910152027790 12596602 18 17822290232097484256 12616971 3 16008755722788672935 12633257 1 15864361263080722162 12778500 126 18260537897950253648 12838862 33 18041835122628564757 13402501 40 18343862212459077624 13673619 4 11458423531502173270 13685833 64 11314031262027012028 13911987 19 16773799203355778575 14216079 64 8358252644922227769 14223995 32 18117555132866865837 14251764 30 8286198353170415830 14466204 15 18261116270240028429 14556957 393 15698007322820060913 14739800 52 18336539400598088587 14767858 380 13686294677710646180 14951699 99 18261959669406550844 14955137 171 10881694507025626247 15274700 208 16270781521086569704 15350500 185 17677596585463963453 15350500 55 18201150049356272496 18335252 114 16917350342990192576 18608769 82 18410299129927470155 20511986 3 18115017516533933047 20554085 129 18341037537301521099 20715895 44 18413388731314933872 21033648 29 18413102888329810520 21641784 216 14476965549338851994 21859007 373 17459457858546013805 23559900 14 18339657659294917366 23929065 36 18265892647884021339 249057 25 17168715253260401031 25122255 55 8502371148179897737 2748736 6 18411976953420157928 2838139 119 18272082777656104092 2916195 48 18342176682618550102 312425 54 17748820830948978354 33382 64 11818992972568670068 3459 39 18263628624107718328 34797466 226 17632020754138315839 373842 8 18341051899557062440 44249763 50 17845924229845721518 44880168 125 11746942018455898937 465052 167 12035447225553964896 5104073 3 18041282080141231211 5364581 5 18263928911252409601 59682541 35 18261406529548427769 8863177 126 10809352147891822428 9831232 110 9151172052014257064 9981440 41 18187656795088511467 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.24 19.69 3.19 1.24 5.53 0.74 0.02 17.15 4.75 -2.05 0.54 1.67 -0.02 2.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1118.377 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 18 4 27 15 2 8 17 29 9 20 6 26 28 24 5 3 11 19 13 10 16 25 12 14 23 22 21 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.08 10 -0.15 11 -0.15 12 0.53 13 -0.15 14 0.44 15 0.54 16 0.63 17 -0.14 18 -0.05 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.11 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.37 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 5 -0.63 6 -0.73 7 0.12 8 0.18 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 5 1 18 21 24 26 rings 6 17 19 20 22 23 25 rings 6 4 5 7 8 12 16 rings 6 7 8 9 10 11 13 rings 26 0 0 0 0 0 0 0 1 7