PC-Compounds ::= { { id { id cid 1909759 }, atoms { aid { 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22 }, aid2 { 9, 10, 21, 22, 13, 7, 9, 10, 10, 13, 26, 11, 12, 9, 13, 15, 16, 23, 17, 24, 16, 17, 19, 18, 25, 27, 28, 20, 21, 29, 30, 31, 22, 32, 33, 34 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 13, right 15, rtop 25, rbottom 18, parity opposite, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { -3433, 10, -4 }, { -15709, 10, -4 }, { 57501, 10, -4 }, { 28573, 10, -4 }, { -10557, 10, -4 }, { 6046, 10, -4 }, { -24531, 10, -4 }, { 13178, 10, -4 }, { -954, 10, -4 }, { -7505, 10, -4 }, { -28129, 10, -4 }, { -34119, 10, -4 }, { 1695, 10, -3 }, { -51295, 10, -4 }, { 22989, 10, -4 }, { -41576, 10, -4 }, { -47566, 10, -4 }, { 37197, 10, -4 }, { -65673, 10, -4 }, { 45876, 10, -4 }, { 44449, 10, -4 }, { 58286, 10, -4 }, { -21147, 10, -4 }, { -31782, 10, -4 }, { 20354, 10, -4 }, { 8209, 10, -4 }, { -4438, 10, -3 }, { -55032, 10, -4 }, { -72154, 10, -4 }, { -6832, 10, -3 }, { -67796, 10, -4 }, { 43628, 10, -4 }, { 42179, 10, -4 }, { 68152, 10, -4 } }, y { { 17876, 10, -4 }, { -26881, 10, -4 }, { 5362, 10, -4 }, { -16702, 10, -4 }, { -4169, 10, -4 }, { -2123, 10, -3 }, { -32, 10, -3 }, { 1482, 10, -4 }, { 6086, 10, -4 }, { -17969, 10, -4 }, { 12222, 10, -4 }, { -9228, 10, -4 }, { -12771, 10, -4 }, { 7054, 10, -4 }, { 10628, 10, -4 }, { 15925, 10, -4 }, { -5524, 10, -4 }, { 8339, 10, -4 }, { 11005, 10, -4 }, { 6504, 10, -4 }, { 7606, 10, -4 }, { 4705, 10, -4 }, { 19194, 10, -4 }, { -18752, 10, -4 }, { 21175, 10, -4 }, { -31136, 10, -4 }, { 25686, 10, -4 }, { -12436, 10, -4 }, { 2288, 10, -4 }, { 15853, 10, -4 }, { 17933, 10, -4 }, { 6449, 10, -4 }, { 8381, 10, -4 }, { 2937, 10, -4 } }, z { { 4268, 10, -4 }, { -3704, 10, -4 }, { -7946, 10, -4 }, { -1, 10, -3 }, { 119, 10, -4 }, { -523, 10, -4 }, { -2, 10, -4 }, { 915, 10, -4 }, { 1743, 10, -4 }, { -1305, 10, -4 }, { -4741, 10, -4 }, { 4622, 10, -4 }, { 139, 10, -4 }, { -235, 10, -4 }, { 1015, 10, -4 }, { -4858, 10, -4 }, { 4506, 10, -4 }, { 475, 10, -4 }, { -363, 10, -4 }, { 11257, 10, -4 }, { -10979, 10, -4 }, { 5606, 10, -4 }, { -924, 10, -3 }, { 9244, 10, -4 }, { 159, 10, -3 }, { -1262, 10, -4 }, { -8729, 10, -4 }, { 8327, 10, -4 }, { -1774, 10, -4 }, { 9086, 10, -4 }, { -8577, 10, -4 }, { 21828, 10, -4 }, { -21516, 10, -4 }, { 9636, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "001D23FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 771132, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40598, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 17894356583658234833", "10411042 1 17547009628498597687", "11578080 2 16155373283866377063", "11646440 116 18131359634723933025", "12011746 2 18272091595144958073", "12107183 9 16956168402364546072", "12236239 1 17822009839557981160", "12390115 104 18200887158222997153", "12403259 415 18200312246336893480", "12403814 3 17676198091675420135", "12592029 89 18261111863809227050", "12596602 18 16081092601528466825", "12788726 201 17845938420275652465", "12838862 33 18339905074315826257", "12969540 114 17775556537813777765", "13140716 1 18196085771148178208", "13533116 47 17845937325776364086", "13685833 64 9727628419467288133", "14790565 3 18340773645710241569", "15099037 51 18413109489151478828", "15196674 1 18410573955472055291", "1601671 61 18407759235574670940", "19784866 170 18260831492528243739", "19784866 9 18260825995043951746", "200 152 11097851900128721717", "20602899 9 15698002959017353735", "20645477 56 18411135857078637181", "21033648 29 18271796964757448928", "21150785 3 16702013189286231237", "21236236 1 18270397317047672223", "21267235 1 18337962284513809563", "21279426 13 18198628735395232980", "21421861 104 17822839885006503546", "22182313 1 18127998427440801895", "23198884 109 16200434663417646449", "23402539 116 18272364304146100437", "23559900 14 18130509730138139240", "23569914 152 16477974221224244581", "25147074 1 18338497699574938111", "293599 30 18412545405511021827", "3004659 81 18334579010970125854", "335352 9 18411981373632115140", "34934 24 18412539924996004898", "3545911 37 18410012126420630725", "3759504 43 18040719203007029171", "4072396 5 18410564072978868538", "4340502 62 18412262826490358934", "495365 180 17274813680344727050", "5104073 3 18189622649001031433", "5385378 56 18340211773962299883", "542803 24 17603585244302537540", "5486654 2 18412829088043179773", "59755656 215 18341900650056422430", "59755656 520 17312820498265479146" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41931, 10, -2 }, { 1366, 10, -2 }, { 198, 10, -2 }, { 81, 10, -2 }, { 21, 10, -2 }, { 11, 10, -1 }, { 0, 10, 0 }, { -586, 10, -2 }, { 19, 10, -2 }, { 8, 10, -1 }, { -17, 10, -2 }, { -59, 10, -2 }, { -12, 10, -2 }, { 25, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 928362, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2243, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "31", "1 -0.57", "10 0.69", "11 -0.15", "12 -0.15", "13 0.62", "14 -0.14", "15 -0.1", "16 -0.15", "17 -0.15", "18 -0.05", "19 0.14", "2 -0.57", "20 -0.15", "21 -0.01", "22 -0.01", "23 0.15", "24 0.15", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "3 -0.28", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.24", "6 -0.49", "7 0.12", "8 0.03", "9 0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 3 18 20 21 22 rings", "6 5 6 8 9 10 13 rings", "6 7 11 12 14 16 17 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }