PC-Compounds ::= { { id { id cid 67767756 }, 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 }, element { si, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12 }, aid2 { 4, 5, 6, 7, 8, 25, 10, 26, 27, 8, 9, 13, 14, 15, 16, 17, 18, 19, 20, 21, 11, 10, 22, 12, 12, 23, 24 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, 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 }, conformers { { x { { 19881, 10, -4 }, { 6175, 10, -4 }, { -31165, 10, -4 }, { 1466, 10, -4 }, { 28678, 10, -4 }, { 2794, 10, -3 }, { 21357, 10, -4 }, { -2691, 10, -4 }, { -7988, 10, -4 }, { -21598, 10, -4 }, { -16301, 10, -4 }, { -25754, 10, -4 }, { 39178, 10, -4 }, { 24007, 10, -4 }, { 28338, 10, -4 }, { 38427, 10, -4 }, { 27593, 10, -4 }, { 22837, 10, -4 }, { 31902, 10, -4 }, { 16618, 10, -4 }, { 16744, 10, -4 }, { -5087, 10, -4 }, { -19706, 10, -4 }, { -3633, 10, -3 }, { 1297, 10, -4 }, { -2817, 10, -3 }, { -41031, 10, -4 } }, y { { 4769, 10, -4 }, { -23631, 10, -4 }, { 1762, 10, -3 }, { 56, 10, -4 }, { -207, 10, -3 }, { -2187, 10, -4 }, { 23505, 10, -4 }, { -13258, 10, -4 }, { 10313, 10, -4 }, { 7256, 10, -4 }, { -16316, 10, -4 }, { -6059, 10, -4 }, { 1004, 10, -4 }, { 1606, 10, -4 }, { -13002, 10, -4 }, { 884, 10, -4 }, { -13119, 10, -4 }, { 1452, 10, -4 }, { 26438, 10, -4 }, { 27831, 10, -4 }, { 27838, 10, -4 }, { 20784, 10, -4 }, { -26637, 10, -4 }, { -857, 10, -3 }, { -32044, 10, -4 }, { 2728, 10, -3 }, { 15399, 10, -4 } }, z { { 31, 10, -4 }, { 7, 10, -3 }, { 16, 10, -4 }, { 32, 10, -4 }, { 15126, 10, -4 }, { -15459, 10, -4 }, { 7, 10, -4 }, { 49, 10, -4 }, { 17, 10, -4 }, { 21, 10, -4 }, { 52, 10, -4 }, { 39, 10, -4 }, { 1517, 10, -3 }, { 24311, 10, -4 }, { 15248, 10, -4 }, { -16012, 10, -4 }, { -15501, 10, -4 }, { -24427, 10, -4 }, { -72, 10, -4 }, { -8855, 10, -4 }, { 8932, 10, -4 }, { 7, 10, -4 }, { 67, 10, -4 }, { 44, 10, -4 }, { 81, 10, -4 }, { -13, 10, -4 }, { 3, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040A0DCC00000001" }, { 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 { 332072, 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 { 20297, 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 { "12326174 3 14907913712266683796", "12524768 44 18053388991563075142", "12716758 59 18341341070855632694", "12932764 1 17967533492832578052", "13380535 21 18265913366763441691", "13380535 76 18337662028146188923", "14325111 11 18410574019532593833", "14648413 74 18270694176512659188", "15219456 202 18059583541585252892", "15279308 100 18410864256495854676", "15775835 57 18113901567649518844", "16945 1 18410575067694264775", "18186145 218 18130794404100587849", "19973954 147 18341337806812642324", "20233049 118 18261398789263200356", "20510252 161 18199475531105166345", "20559304 39 18260542338250228394", "20645464 45 18060411443549278954", "20645476 183 17676777585822091166", "20653085 51 18341626922535938857", "20871998 184 17623859323774804550", "21040471 1 18410575058998919591", "21501502 16 18267580389309873936", "22445834 79 17968640692757639578", "22802520 49 18199209423505479966", "230 275 18273209768542623008", "2334 1 18266458891686630313", "23463225 33 18261101938081731482", "23552423 10 17899134090076123220", "23557571 272 17489013963592702395", "23559900 14 18271537399511104430", "2748010 2 18338518663299175813", "3248919 1 18060136574021448136", "369184 2 18042393793564839985", "5084963 1 18060150859245990546", "53812653 166 18270119006954956272", "7364860 26 17984697818514356374", "74978 22 18409166631980247612", "8030462 33 17895474850985900226" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 25432, 10, -2 }, { 471, 10, -2 }, { 215, 10, -2 }, { 103, 10, -2 }, { 46, 10, -2 }, { 1, 10, -1 }, { 2, 10, -2 }, { 126, 10, -2 }, { -4, 10, -2 }, { 37, 10, -2 }, { 0, 10, 0 }, { -11, 10, -1 }, { -16, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 497909, 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 { 1552, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, 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 { "18", "1 0.46", "10 0.1", "11 -0.15", "12 -0.15", "2 -0.53", "22 0.15", "23 0.15", "24 0.15", "25 0.45", "26 0.4", "27 0.4", "3 -0.9", "4 -0.22", "5 -0.08", "6 -0.08", "7 -0.08", "8 0.08", "9 -0.15" } }, { 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 { 1, 10, 0 } }, { 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 { "4", "1 2 donor", "1 3 cation", "1 3 donor", "6 4 8 9 10 11 12 rings" } } }, count { heavy-atom 12, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }