PC-Compounds ::= { { id { id cid 2849494 }, 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, 35, 36, 37 }, element { br, o, o, o, o, n, n, c, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 21, 21, 22, 22, 24, 24, 24 }, aid2 { 23, 9, 11, 18, 24, 20, 34, 7, 9, 10, 11, 25, 9, 11, 12, 14, 15, 13, 26, 16, 17, 21, 27, 22, 28, 18, 29, 19, 30, 20, 20, 31, 23, 32, 23, 33, 35, 36, 37 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 11, right 12, rtop 13, rbottom 26, parity any, 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, 35, 36, 37 }, conformers { { x { { 81113, 10, -4 }, { 15986, 10, -4 }, { -10707, 10, -4 }, { -53769, 10, -4 }, { -65328, 10, -4 }, { 20518, 10, -4 }, { 12352, 10, -4 }, { -1214, 10, -4 }, { 12648, 10, -4 }, { 34342, 10, -4 }, { -1103, 10, -4 }, { -12152, 10, -4 }, { -25951, 10, -4 }, { 41544, 10, -4 }, { 41235, 10, -4 }, { -33379, 10, -4 }, { -31752, 10, -4 }, { -46611, 10, -4 }, { -44981, 10, -4 }, { -52411, 10, -4 }, { 55458, 10, -4 }, { 5515, 10, -3 }, { 62262, 10, -4 }, { -5325, 10, -3 }, { 16242, 10, -4 }, { -11096, 10, -4 }, { 37158, 10, -4 }, { 36159, 10, -4 }, { -28933, 10, -4 }, { -2609, 10, -3 }, { -49377, 10, -4 }, { 60865, 10, -4 }, { 60304, 10, -4 }, { -67624, 10, -4 }, { -59487, 10, -4 }, { -57148, 10, -4 }, { -42988, 10, -4 } }, y { { -3502, 10, -4 }, { 19884, 10, -4 }, { -13671, 10, -4 }, { -8968, 10, -4 }, { -994, 10, -4 }, { -816, 10, -4 }, { -10596, 10, -4 }, { 5546, 10, -4 }, { 9673, 10, -4 }, { -1428, 10, -4 }, { -7441, 10, -4 }, { 12555, 10, -4 }, { 9025, 10, -4 }, { 8902, 10, -4 }, { -12385, 10, -4 }, { 1636, 10, -4 }, { 13022, 10, -4 }, { -1756, 10, -4 }, { 9631, 10, -4 }, { 2244, 10, -4 }, { 8285, 10, -4 }, { -13003, 10, -4 }, { -2668, 10, -4 }, { -23175, 10, -4 }, { -18948, 10, -4 }, { 22066, 10, -4 }, { 17742, 10, -4 }, { -20668, 10, -4 }, { -1515, 10, -4 }, { 18784, 10, -4 }, { 12809, 10, -4 }, { 16415, 10, -4 }, { -21605, 10, -4 }, { 2599, 10, -4 }, { -27482, 10, -4 }, { -26401, 10, -4 }, { -26753, 10, -4 } }, z { { 1981, 10, -4 }, { 9334, 10, -4 }, { -10756, 10, -4 }, { 15723, 10, -4 }, { -8264, 10, -4 }, { -1387, 10, -4 }, { -7271, 10, -4 }, { 298, 10, -4 }, { 3605, 10, -4 }, { -618, 10, -4 }, { -6653, 10, -4 }, { 3218, 10, -4 }, { 274, 10, -4 }, { 5483, 10, -4 }, { -5937, 10, -4 }, { 9481, 10, -4 }, { -11766, 10, -4 }, { 665, 10, -3 }, { -14598, 10, -4 }, { -539, 10, -3 }, { 6255, 10, -4 }, { -5165, 10, -4 }, { 933, 10, -4 }, { 1457, 10, -3 }, { -11438, 10, -4 }, { 8409, 10, -4 }, { 9869, 10, -4 }, { -10773, 10, -4 }, { 18898, 10, -4 }, { -19045, 10, -4 }, { -24015, 10, -4 }, { 11036, 10, -4 }, { -9361, 10, -4 }, { -17005, 10, -4 }, { 22451, 10, -4 }, { 4864, 10, -4 }, { 15876, 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 "002B7AD600000002" }, { 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 { 869459, 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 { 45671, 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 18336818780522601064", "10299344 5 16128654146309866460", "11315181 36 17022907843516269837", "11646440 116 17847061086900029784", "12091667 2 17988923349263719681", "12166972 35 17988922280212872656", "12236239 1 16630526223938475025", "12516196 113 17132109135506433864", "13288520 33 17530967990757141025", "13533116 47 16343425004207478342", "13862211 1 18131630058775768022", "1420 363 18411422799559271624", "14251764 18 17060335232679872608", "14251764 46 15554445197756548620", "14848160 23 18333450932670702562", "14849402 71 15984529135564768816", "14856354 85 14908176482370917245", "15183329 4 16487251067389224372", "15849732 13 18187082858671420204", "17349148 13 17418377986697424864", "17844677 252 17894918429362209372", "18335252 98 18334303080490473202", "18927931 339 17603590742572781139", "19489759 90 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18187080633251074195", "7495541 125 18334864956016326616" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46641, 10, -2 }, { 1899, 10, -2 }, { 161, 10, -2 }, { 119, 10, -2 }, { 1412, 10, -2 }, { 41, 10, -2 }, { -2, 10, -2 }, { 461, 10, -2 }, { -126, 10, -2 }, { -125, 10, -2 }, { -28, 10, -2 }, { -133, 10, -2 }, { 12, 10, -2 }, { 215, 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 { 1006012, 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 { 2633, 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 "2012.02.08" }, value ivec { 2, 3, 4, 1 } } } } }, 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 { "34", "1 -0.11", "10 0.12", "11 0.62", "12 -0.18", "13 0.03", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 0.11", "24 0.28", "25 0.37", "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 0.45", "4 -0.36", "5 -0.53", "6 -0.18", "7 -0.43", "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 { 34, 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 6 7 8 9 11 rings", "6 10 14 15 21 22 23 rings", "6 13 16 17 18 19 20 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 6 } } }