PC-Compounds ::= { { id { id cid 60193624 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { o, o, o, n, n, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 31 }, aid2 { 18, 62, 19, 27, 31, 9, 10, 17, 12, 14, 19, 13, 16, 21, 19, 22, 50, 9, 10, 11, 12, 32, 33, 34, 35, 13, 15, 36, 37, 14, 18, 38, 16, 20, 23, 39, 40, 41, 42, 43, 26, 44, 45, 46, 47, 24, 25, 48, 27, 49, 28, 51, 52, 29, 53, 54, 27, 55, 30, 56, 57, 30, 58, 59, 60, 61, 63, 64, 65 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 18, below 38, parity clockwise, type tetrahedral } }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -22724, 10, -4 }, { -31894, 10, -4 }, { 60394, 10, -4 }, { 9667, 10, -4 }, { -13863, 10, -4 }, { 14566, 10, -4 }, { -34208, 10, -4 }, { 6971, 10, -4 }, { 5423, 10, -4 }, { 16018, 10, -4 }, { 13806, 10, -4 }, { -5647, 10, -4 }, { 6473, 10, -4 }, { -7845, 10, -4 }, { 2663, 10, -3 }, { 26885, 10, -4 }, { 20102, 10, -4 }, { -9456, 10, -4 }, { -27002, 10, -4 }, { 38095, 10, -4 }, { 10695, 10, -4 }, { -47828, 10, -4 }, { 38068, 10, -4 }, { -4821, 10, -3 }, { -55798, 10, -4 }, { 49338, 10, -4 }, { 49322, 10, -4 }, { -44004, 10, -4 }, { -51579, 10, -4 }, { -52149, 10, -4 }, { 59756, 10, -4 }, { -4779, 10, -4 }, { 11935, 10, -4 }, { 26815, 10, -4 }, { 14275, 10, -4 }, { -2955, 10, -4 }, { -11384, 10, -4 }, { -12698, 10, -4 }, { 24758, 10, -4 }, { 15712, 10, -4 }, { 28078, 10, -4 }, { -7561, 10, -4 }, { -279, 10, -3 }, { 38425, 10, -4 }, { 14757, 10, -4 }, { -158, 10, -4 }, { 14755, 10, -4 }, { -52525, 10, -4 }, { 37513, 10, -4 }, { -30176, 10, -4 }, { -41776, 10, -4 }, { -58432, 10, -4 }, { -66463, 10, -4 }, { -54681, 10, -4 }, { 5814, 10, -3 }, { -45254, 10, -4 }, { -33344, 10, -4 }, { -41432, 10, -4 }, { -58167, 10, -4 }, { -62589, 10, -4 }, { -48423, 10, -4 }, { -23577, 10, -4 }, { 69409, 10, -4 }, { 52128, 10, -4 }, { 58472, 10, -4 } }, y { { 13031, 10, -4 }, { -22204, 10, -4 }, { 20502, 10, -4 }, { -39909, 10, -4 }, { -8838, 10, -4 }, { 15157, 10, -4 }, { 588, 10, -4 }, { -20675, 10, -4 }, { -26972, 10, -4 }, { -32904, 10, -4 }, { -6734, 10, -4 }, { -2066, 10, -3 }, { 4187, 10, -4 }, { 4575, 10, -4 }, { -2375, 10, -4 }, { 1147, 10, -3 }, { -45495, 10, -4 }, { 854, 10, -3 }, { -10952, 10, -4 }, { -841, 10, -3 }, { 28813, 10, -4 }, { 168, 10, -4 }, { 19401, 10, -4 }, { -912, 10, -4 }, { 12301, 10, -4 }, { -584, 10, -4 }, { 13107, 10, -4 }, { 1207, 10, -3 }, { 25262, 10, -4 }, { 23976, 10, -4 }, { 34477, 10, -4 }, { -2701, 10, -3 }, { -22686, 10, -4 }, { -31252, 10, -4 }, { -37779, 10, -4 }, { -19984, 10, -4 }, { -29902, 10, -4 }, { 11967, 10, -4 }, { -54063, 10, -4 }, { -4926, 10, -3 }, { -38483, 10, -4 }, { 152, 10, -4 }, { 16693, 10, -4 }, { -19029, 10, -4 }, { 31475, 10, -4 }, { 29889, 10, -4 }, { 35395, 10, -4 }, { -883, 10, -3 }, { 30014, 10, -4 }, { 9754, 10, -4 }, { -9093, 10, -4 }, { -3395, 10, -4 }, { 10585, 10, -4 }, { 1345, 10, -3 }, { -534, 10, -3 }, { 11036, 10, -4 }, { 13922, 10, -4 }, { 28056, 10, -4 }, { 33411, 10, -4 }, { 22816, 10, -4 }, { 33184, 10, -4 }, { 15451, 10, -4 }, { 38775, 10, -4 }, { 3945, 10, -3 }, { 36424, 10, -4 } }, z { { -28522, 10, -4 }, { -3158, 10, -4 }, { 9425, 10, -4 }, { 466, 10, -3 }, { -9282, 10, -4 }, { -668, 10, -3 }, { -1698, 10, -4 }, { -3746, 10, -4 }, { 10341, 10, -4 }, { -6679, 10, -4 }, { -3692, 10, -4 }, { -12618, 10, -4 }, { -7673, 10, -4 }, { -11881, 10, -4 }, { 494, 10, -4 }, { -1691, 10, -4 }, { 13109, 10, -4 }, { -26538, 10, -4 }, { -4587, 10, -4 }, { 6077, 10, -4 }, { -9578, 10, -4 }, { 3144, 10, -4 }, { 1156, 10, -4 }, { 18424, 10, -4 }, { -1768, 10, -4 }, { 898, 10, -3 }, { 6507, 10, -4 }, { 25313, 10, -4 }, { 5154, 10, -4 }, { 20345, 10, -4 }, { 6662, 10, -4 }, { 1434, 10, -3 }, { 18077, 10, -4 }, { -5973, 10, -4 }, { -16348, 10, -4 }, { -23225, 10, -4 }, { -11364, 10, -4 }, { -5494, 10, -4 }, { 8108, 10, -4 }, { 22418, 10, -4 }, { 15817, 10, -4 }, { -33316, 10, -4 }, { -29468, 10, -4 }, { 8233, 10, -4 }, { -19367, 10, -4 }, { -9527, 10, -4 }, { -1851, 10, -4 }, { -102, 10, -3 }, { -894, 10, -4 }, { -2908, 10, -4 }, { 21877, 10, -4 }, { 21556, 10, -4 }, { 169, 10, -4 }, { -12618, 10, -4 }, { 13238, 10, -4 }, { 36152, 10, -4 }, { 23516, 10, -4 }, { 2083, 10, -4 }, { 1937, 10, -4 }, { 23509, 10, -4 }, { 2497, 10, -3 }, { -37901, 10, -4 }, { 9535, 10, -4 }, { 12749, 10, -4 }, { -4041, 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 "03967B5800000001" }, { 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 { 821107, 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 { 6108, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10382601 240 18338237068032005082", "10493431 412 18338512057855538054", "10906281 52 18338523066458253996", "10928967 22 13264124037622416521", "11115154 58 16832602450920410399", "12390115 104 18269842067785632556", "12422481 6 17968096395557105637", "12633257 1 18186239524299023067", "12788726 201 17620204555909483119", "12892183 10 18336559222615996635", "13140716 1 18262517129721413023", "13540713 4 17534048684482686655", "14178342 30 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"Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60043, 10, -2 }, { 1252, 10, -2 }, { 454, 10, -2 }, { 194, 10, -2 }, { 377, 10, -2 }, { 351, 10, -2 }, { -38, 10, -2 }, { -1256, 10, -2 }, { 767, 10, -2 }, { -422, 10, -2 }, { 131, 10, -2 }, { 221, 10, -2 }, { -62, 10, -2 }, { -82, 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 { 1292462, 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 { 333, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 7, 9, 2, 4, 13, 5, 10, 6, 11, 3, 8 } } } } }, 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 { "30", "1 -0.68", "10 0.21", "11 -0.16", "12 0.3", "13 -0.33", "14 0.48", "16 -0.15", "17 0.27", "18 0.28", "19 0.69", "2 -0.57", "20 -0.15", "21 0.26", "22 0.3", "23 -0.15", "26 -0.15", "27 0.08", "3 -0.36", "31 0.28", "4 -0.69", "44 0.15", "49 0.15", "5 -0.66", "50 0.37", "55 0.15", "6 0.05", "62 0.4", "7 -0.73", "8 0.16", "9 0.21" } }, { 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 { 74, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 7 donor", "4 4 8 9 10 rings", "5 6 11 13 15 16 rings", "6 15 16 20 23 26 27 rings", "6 22 24 25 28 29 30 rings", "6 5 8 11 12 13 14 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }