PC-Compounds ::= { { id { id cid 69184834 }, 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, 38, 39, 40 }, element { f, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 22, 12, 17, 13, 23, 19, 24, 6, 10, 16, 20, 22, 9, 10, 11, 15, 16, 14, 12, 25, 13, 14, 26, 18, 20, 27, 19, 28, 29, 21, 30, 31, 32, 33, 22, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 48272, 10, -4 }, { -24437, 10, -4 }, { -3803, 10, -3 }, { -39154, 10, -4 }, { 3101, 10, -4 }, { 16702, 10, -4 }, { 38239, 10, -4 }, { 3241, 10, -4 }, { 17104, 10, -4 }, { -3582, 10, -4 }, { -3864, 10, -4 }, { -17705, 10, -4 }, { -2449, 10, -3 }, { -17421, 10, -4 }, { 25261, 10, -4 }, { 23407, 10, -4 }, { -18852, 10, -4 }, { 27998, 10, -4 }, { -3004, 10, -3 }, { 3057, 10, -3 }, { 35849, 10, -4 }, { 40685, 10, -4 }, { -43092, 10, -4 }, { -49762, 10, -4 }, { 1526, 10, -4 }, { -22873, 10, -4 }, { 34145, 10, -4 }, { -13745, 10, -4 }, { -11825, 10, -4 }, { 24083, 10, -4 }, { -35404, 10, -4 }, { -25922, 10, -4 }, { 28804, 10, -4 }, { 38107, 10, -4 }, { -54014, 10, -4 }, { -39682, 10, -4 }, { -39965, 10, -4 }, { -45872, 10, -4 }, { -55468, 10, -4 }, { -56438, 10, -4 } }, y { { -32121, 10, -4 }, { -979, 10, -3 }, { 14189, 10, -4 }, { -26886, 10, -4 }, { 36327, 10, -4 }, { 36217, 10, -4 }, { -1337, 10, -3 }, { 12935, 10, -4 }, { 12864, 10, -4 }, { 25091, 10, -4 }, { 1256, 10, -4 }, { 161, 10, -3 }, { 13609, 10, -4 }, { 25211, 10, -4 }, { 976, 10, -4 }, { 24691, 10, -4 }, { -22102, 10, -4 }, { -7343, 10, -4 }, { -3211, 10, -3 }, { -2449, 10, -4 }, { -18672, 10, -4 }, { -21218, 10, -4 }, { 17061, 10, -4 }, { -35974, 10, -4 }, { -8015, 10, -4 }, { 34538, 10, -4 }, { 25416, 10, -4 }, { -20776, 10, -4 }, { -25931, 10, -4 }, { -514, 10, -3 }, { -33745, 10, -4 }, { -41633, 10, -4 }, { 3619, 10, -4 }, { -25299, 10, -4 }, { 17126, 10, -4 }, { 26907, 10, -4 }, { 9369, 10, -4 }, { -45351, 10, -4 }, { -37918, 10, -4 }, { -31457, 10, -4 } }, z { { 4773, 10, -4 }, { 6946, 10, -4 }, { 3405, 10, -4 }, { -9367, 10, -4 }, { -5864, 10, -4 }, { -7367, 10, -4 }, { 13596, 10, -4 }, { -956, 10, -4 }, { -2498, 10, -4 }, { -2748, 10, -4 }, { 23, 10, -2 }, { 3782, 10, -4 }, { 2019, 10, -4 }, { -1218, 10, -4 }, { -905, 10, -4 }, { -5695, 10, -4 }, { 2384, 10, -4 }, { -11706, 10, -4 }, { 225, 10, -4 }, { 11427, 10, -4 }, { -987, 10, -3 }, { 2863, 10, -4 }, { 16428, 10, -4 }, { -11956, 10, -4 }, { 4, 10, -1 }, { -2578, 10, -4 }, { -7052, 10, -4 }, { -7243, 10, -4 }, { 9865, 10, -4 }, { -21606, 10, -4 }, { 9644, 10, -4 }, { -3297, 10, -4 }, { 20263, 10, -4 }, { -18145, 10, -4 }, { 15921, 10, -4 }, { 19781, 10, -4 }, { 2356, 10, -3 }, { -16043, 10, -4 }, { -2823, 10, -4 }, { -19342, 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 "041FAD4200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 937209, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35563, 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 { "1100329 8 18410015403723160465", "11069576 57 18050557736105275678", "11578080 2 17703227441993107369", "12553582 1 18263086526541895664", "12633257 1 18339933601546050407", "12715332 25 18339086969398523329", "12788726 201 17973464113156903388", "12839892 36 18050272958910832152", "13083527 12 18192131910360502704", "13140716 1 18411985753849988488", "14178342 30 18268144451618133968", "14844126 61 17900818250312291418", "15042514 8 18337676300248888027", "15099037 8 18339923835075249497", "16752209 62 17825944819416521072", "17134984 74 17190084455136417895", "17492 89 18339361993213614015", "17818456 19 18059030444597831091", "19141452 34 18270402676807602889", "19591789 44 17833840365207532235", "20028762 73 18272373019552544375", "20600515 1 18199754656782472312", "20645477 70 17904481053993299743", "20775530 9 18341622558717661051", "21421861 104 18121231023760747979", "21452121 199 18338790238481718888", "21478907 32 18340485673117918423", "22033318 11 17837812085757044755", "23184049 29 18408887351763428232", "23559900 14 18340480179095007217", "23622692 118 18340483473340107150", "25147074 1 18337963414428052313", "283562 15 17547869893721375929", "2871803 45 17906740554461729381", "38695281 34 18124032318176232477", "465052 167 17898036588883633873", "56633871 153 18268153067580771699", "7097593 13 18337399330328997401", "7164475 11 18268428108954474277", "9709674 26 18264212572303852059" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45408, 10, -2 }, { 892, 10, -2 }, { 507, 10, -2 }, { 113, 10, -2 }, { 246, 10, -2 }, { 58, 10, -2 }, { 14, 10, -2 }, { 925, 10, -2 }, { 51, 10, -2 }, { 194, 10, -2 }, { -119, 10, -2 }, { 7, 10, -2 }, { 22, 10, -2 }, { -246, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 985635, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2508, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 12, 5, 34, 27, 16, 33, 24, 25, 22, 29, 8, 15, 11, 23, 10, 20, 1, 18, 9, 32, 19, 28, 26, 31, 30, 21, 17, 4, 6, 13, 14, 7, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.19", "10 0.31", "11 -0.15", "12 0.08", "13 0.08", "14 -0.15", "16 0.16", "17 0.28", "18 -0.15", "19 0.28", "2 -0.36", "20 0.16", "21 -0.15", "22 0.5", "23 0.28", "24 0.28", "25 0.15", "26 0.15", "27 0.15", "3 -0.36", "30 0.15", "33 0.15", "34 0.15", "4 -0.56", "5 -0.31", "6 -0.31", "7 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 acceptor", "6 5 6 8 9 10 16 rings", "6 7 15 18 20 21 22 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 24, 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 1 } } }