2816790 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 17 16 8 7 7 7 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 2 2 3 4 4 4 5 5 6 7 7 7 8 8 10 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 9 10 11 6 11 12 9 12 16 8 9 11 10 13 14 15 23 24 25 26 27 28 29 30 31 17 32 18 19 20 33 21 34 22 35 22 36 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 6 -1 4 16 17 32 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 7.4108 -4.7443 -0.9698 -0.5342 -2.2464 0.7864 -2.7374 -3.8543 -3.078 -5.011 -1.3539 -1.0032 -3.7967 -6.3784 0.0057 1.511 2.9686 3.6905 3.588 5.0703 4.9677 5.7089 -3.1116 -4.7705 -3.4442 -6.7255 -6.3919 -7.1084 0.5837 0.6857 -0.5028 1.0622 3.2042 3.0348 5.6351 5.4521 -0.6594 1.1894 -1.7626 0.522 2.0977 0.3605 -0.2962 -1.1732 1.0219 -0.4933 -0.6183 1.8167 -2.6424 -1.0262 2.9366 0.1499 -0.0503 -0.271 -0.0134 -0.46 -0.2025 -0.4258 -3.1005 -3.1254 -2.8761 -1.528 -1.754 -0.2467 2.8945 2.8593 3.9041 0.1101 -0.2997 0.159 -0.6331 -0.1732 0.0064 0.4663 -0.6435 -0.4311 0.101 -0.7051 -0.1134 -0.0118 0.1225 0.3 -0.421 -0.1739 -0.2133 0.4943 -0.2246 0.3454 0.262 1.4235 -0.9765 1.3441 -1.0558 0.1045 0.5078 -0.0889 -1.2235 -0.4153 1.3128 0.7373 -1.1519 0.6284 -0.1753 1.3561 2.3944 -1.8952 2.2567 -2.0285 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002AFB1600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.0158 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.457 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17988632026744365586 10299344 5 18260268526096826682 10411042 1 18195808690582640951 11045515 52 17167858660329249756 11045977 3 17989480831760748889 11089746 13 11383826074558163434 11315181 36 18333453148768539973 11524674 6 16988560203818195607 12166972 35 17458347451113799652 12236239 1 17894353263379288284 12516196 113 18409729577628282144 12553582 1 18336252518168075795 12616971 3 17676215666781932572 12788726 201 18187922824708470488 13140716 1 18197503029363038851 13288520 33 18408041819111451101 13533116 47 17531522097404601138 13540713 5 18053956327532719565 13668630 136 16515406261457367042 13862211 1 18411135870639058263 14341114 176 18131630106300269272 15183329 4 9151183069037959288 15348495 7 17560795588955123674 15537594 2 18186519886578842442 15927050 60 17618791696457882356 17492 89 17978228593451270715 17804303 29 18343021112149676033 17844677 252 18343868818498275360 1813 80 17603874372842340142 18222031 100 18340763831772916493 18927931 339 18342175574764972975 19141452 34 17703787063135825183 19489759 90 18131632279511334307 200 152 16588021290805477860 20028762 73 18058729247095367983 20281389 69 11671784853941745362 20645477 70 14923934614658967928 21033648 29 16988267699338588193 21267235 1 18408047320347398363 22061861 79 14201392760147409882 22950370 63 18334295379054558954 2297311 6 18342182137696495068 23035841 295 18334860515009430770 23366157 5 17899980727068030325 23402539 116 18412821391234795887 23522609 53 18043842864013009212 23557571 272 18202013087714244716 23559900 14 18267016331429171601 23845131 108 17265269674165581897 2838139 119 13758072970273424123 3004659 81 18040716982893656116 335352 9 18410009949663333965 34797466 226 17988654021467573836 351380 3 18040996249829986786 4340502 62 14692580935434922261 4409770 3 18042392535905106437 465052 167 18262246620107510043 5104073 3 18341899648733119225 559249 180 18261109656565113101 57724786 102 15625645224681047226 59755656 215 18341051822067796542 59755656 520 13758069688665578852 7495541 125 18272368694436282632 8863177 126 17679316423270505787 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 437.66 15.99 2.09 0.98 14.06 0.72 0.14 -6.35 2.33 -2.82 -0.2 1.04 -0.09 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 932.49 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 247.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 27 1 -0.18 10 -0.14 11 0.72 12 0.45 13 0.18 14 0.18 15 0.06 16 0.3 17 0.09 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 0.18 3 -0.57 32 0.06 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.06 5 -0.58 6 -0.51 7 -0.09 8 -0.18 9 0.17 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 3 acceptor 1 6 acceptor 5 2 7 8 9 10 rings 6 17 18 19 20 21 22 rings 6 4 5 7 9 11 12 rings 22 0 0 0 1 0 1 0 1 1