5100 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 8 8 8 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 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 21 21 18 35 19 36 22 5 6 7 8 10 9 11 12 13 14 23 15 24 16 25 17 26 20 27 21 28 18 29 19 30 18 31 19 32 22 33 22 34 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 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 -4.9319 4.9416 -0.0108 0.0006 -1.3075 1.3109 -0.0023 -1.8931 1.8973 -1.8928 1.8972 1.2527 -1.2604 -3.1205 3.1269 -3.1204 3.1268 -3.7342 3.7419 1.2673 -1.2808 -0.0083 -1.4246 1.4278 -1.4241 1.4277 2.2181 -2.2239 -3.5938 3.5956 -3.5881 3.6009 2.196 -2.2119 -5.2095 5.2192 -2.6799 -2.6637 5.3924 -0.0175 -0.7239 -0.7196 1.3257 -1.0398 -1.0347 -1.0399 -1.0325 2.061 2.0557 -1.7026 -1.6933 -1.7025 -1.6912 -2.0337 -2.0215 3.4004 3.3949 4.166 -0.7866 -0.7839 -0.7866 -0.78 1.5695 1.5603 -1.9579 -1.945 -1.9547 -1.944 3.959 3.9497 -2.8295 -2.8131 0.0005 0.0009 0.0008 -0.0005 0.0004 -0.0009 -0.0005 1.2082 -1.2083 -1.2078 1.2076 -0.0013 -0.0002 1.208 -1.2077 -1.208 1.2084 -0.0001 0.0007 -0.0009 0.0003 0.0004 2.1551 -2.1554 -2.1546 2.1542 -0.0023 -0.0004 2.1522 -2.1553 -2.1559 2.1529 -0.0015 0.0005 -0.9196 -0.9193 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000013EC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 80.8856 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410856559640432679 1100329 8 18337108939443434665 11101153 10 18408329887448478452 11833330 49 18337950069721830177 12363563 72 18409729564532883775 12532896 13 17403735549869021804 12553582 1 18338530689060398630 12707595 3 18334853961016483187 12730499 353 17686623850573691363 12788726 201 18118423759863084194 13134695 92 18337390551368196455 13140716 1 18411419466649105217 13149001 5 18046596007085265541 13681431 1 18340198721292611753 138480 1 14880032922778348516 13911987 19 17755325674893573356 13955234 65 17977953706711442171 14178342 30 18047179753539540906 14844126 61 18194110824947972922 15042514 8 18194689155073045195 15906896 17 17903645085605489979 16087824 20 18122344576460281101 17539 30 18196644103705573782 1813 80 18272381879252905198 20101258 96 18339089198470550226 20832881 197 18260268555977241555 20905425 154 18413395324137453036 21304303 282 17398354591407445772 21524375 3 17114375940900164152 2255824 54 17981330310771768853 23419403 2 17753855537294051868 23557571 272 18055912100751593206 23598288 3 17829639195823648282 3091708 16 9137491923861819345 4409770 3 17978231560640000477 474 4 17692818507283852929 59755656 520 17473256579398387230 6138700 20 18122915493382604636 633830 44 17479192198495381053 6442390 28 17405438697433314697 7364860 26 18122908895584324247 77188 2 18410574010937131197 81228 2 18196363728335520785 8272917 22 17979359986573214527 9841814 1 18261664995436008083 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 435.14 6.56 5.65 1.16 0.05 10.13 0 -10.2 0 -0.05 0 0 -0.75 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 965.66 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 233.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.53 20 -0.14 21 -0.14 22 0.54 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 36 0.45 4 -0.06 5 0.03 6 0.03 8 -0.15 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 donor 1 2 donor 1 3 acceptor 6 5 8 10 14 16 18 rings 6 6 9 11 15 17 19 rings 6 7 12 13 20 21 22 rings 22 0 0 0 0 0 0 0 1 3