PC-Compounds ::= { { id { id cid 46819457 }, 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 }, element { s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 24, 25, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 14, 17, 10, 19, 22, 19, 24, 28, 23, 10, 14, 38, 21, 23, 25, 10, 11, 12, 13, 29, 30, 31, 32, 33, 34, 35, 36, 37, 15, 16, 19, 17, 18, 20, 39, 40, 41, 42, 43, 44, 24, 45, 46, 23, 47, 48, 26, 49, 50, 51, 27, 52, 28, 53, 54 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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, 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 }, conformers { { x { { -31367, 10, -4 }, { -14091, 10, -4 }, { 3849, 10, -4 }, { -8705, 10, -4 }, { 5307, 10, -4 }, { 33482, 10, -4 }, { -5669, 10, -4 }, { 32537, 10, -4 }, { 9132, 10, -4 }, { -4905, 10, -4 }, { 12796, 10, -4 }, { 19671, 10, -4 }, { 9155, 10, -4 }, { -16922, 10, -4 }, { -18516, 10, -4 }, { -31771, 10, -4 }, { -39802, 10, -4 }, { -36408, 10, -4 }, { -7772, 10, -4 }, { -54064, 10, -4 }, { 26146, 10, -4 }, { 15276, 10, -4 }, { 27918, 10, -4 }, { 15798, 10, -4 }, { 44618, 10, -4 }, { 1454, 10, -3 }, { 2505, 10, -4 }, { -2736, 10, -4 }, { 22287, 10, -4 }, { 13858, 10, -4 }, { 5065, 10, -4 }, { 16998, 10, -4 }, { 20706, 10, -4 }, { 29536, 10, -4 }, { 1801, 10, -4 }, { 6653, 10, -4 }, { 18981, 10, -4 }, { 2662, 10, -4 }, { -35355, 10, -4 }, { -46934, 10, -4 }, { -30608, 10, -4 }, { -55521, 10, -4 }, { -57879, 10, -4 }, { -6025, 10, -3 }, { 21621, 10, -4 }, { 33842, 10, -4 }, { 14875, 10, -4 }, { 15444, 10, -4 }, { 42635, 10, -4 }, { 4835, 10, -3 }, { 52334, 10, -4 }, { 21346, 10, -4 }, { -182, 10, -3 }, { -11639, 10, -4 } }, y { { 12966, 10, -4 }, { 34434, 10, -4 }, { -5435, 10, -4 }, { -24173, 10, -4 }, { -29455, 10, -4 }, { 3596, 10, -4 }, { 15631, 10, -4 }, { -13169, 10, -4 }, { 34789, 10, -4 }, { 28391, 10, -4 }, { 35914, 10, -4 }, { 26012, 10, -4 }, { 48906, 10, -4 }, { 7044, 10, -4 }, { -5613, 10, -4 }, { -10513, 10, -4 }, { -1416, 10, -4 }, { -2385, 10, -3 }, { -12742, 10, -4 }, { -2634, 10, -4 }, { -24835, 10, -4 }, { -11461, 10, -4 }, { -6336, 10, -4 }, { -20942, 10, -4 }, { -8551, 10, -4 }, { -10207, 10, -4 }, { -12256, 10, -4 }, { -24097, 10, -4 }, { 41227, 10, -4 }, { 26129, 10, -4 }, { 41397, 10, -4 }, { 24321, 10, -4 }, { 16205, 10, -4 }, { 30781, 10, -4 }, { 55374, 10, -4 }, { 48606, 10, -4 }, { 53655, 10, -4 }, { 11717, 10, -4 }, { -24782, 10, -4 }, { -25665, 10, -4 }, { -31803, 10, -4 }, { -11174, 10, -4 }, { 6253, 10, -4 }, { -418, 10, -3 }, { -3116, 10, -3 }, { -30942, 10, -4 }, { -22359, 10, -4 }, { -8163, 10, -4 }, { -6929, 10, -4 }, { 769, 10, -4 }, { -16233, 10, -4 }, { -1892, 10, -4 }, { -5888, 10, -4 }, { -29755, 10, -4 } }, z { { 4273, 10, -4 }, { 869, 10, -3 }, { -14659, 10, -4 }, { -19263, 10, -4 }, { 1467, 10, -3 }, { -19038, 10, -4 }, { -232, 10, -3 }, { -3, 10, -1 }, { 1797, 10, -4 }, { 3182, 10, -4 }, { -13124, 10, -4 }, { 8728, 10, -4 }, { 7869, 10, -4 }, { -2764, 10, -4 }, { -7961, 10, -4 }, { -6144, 10, -4 }, { 373, 10, -4 }, { -10725, 10, -4 }, { -14414, 10, -4 }, { 4148, 10, -4 }, { 3042, 10, -4 }, { -20829, 10, -4 }, { -14254, 10, -4 }, { 13198, 10, -4 }, { 3727, 10, -4 }, { 21707, 10, -4 }, { 28867, 10, -4 }, { 24222, 10, -4 }, { -14468, 10, -4 }, { -17924, 10, -4 }, { -18633, 10, -4 }, { 19221, 10, -4 }, { 401, 10, -3 }, { 8513, 10, -4 }, { 2946, 10, -4 }, { 18536, 10, -4 }, { 6889, 10, -4 }, { -6591, 10, -4 }, { -21585, 10, -4 }, { -8347, 10, -4 }, { -5925, 10, -4 }, { 10849, 10, -4 }, { 9287, 10, -4 }, { -4757, 10, -4 }, { -4617, 10, -4 }, { 7915, 10, -4 }, { -2104, 10, -3 }, { -31286, 10, -4 }, { 14346, 10, -4 }, { -596, 10, -4 }, { 2634, 10, -4 }, { 22748, 10, -4 }, { 36448, 10, -4 }, { 26547, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02CA688100000004" }, { 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 { 613941, 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 { 40597, 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 { "11421498 54 18189336762381186026", "11578080 2 17606368095664055365", "12156800 1 11789309379379862955", "12422481 6 17771874304159697288", "12592029 89 17552084317368196421", "12788726 201 18265072249005496700", "13009979 54 17682380473770983722", "13140716 1 18272376420908089079", "133893 2 17906413909630133741", "13583140 156 18114453497328515799", "13965767 371 16605206365653695900", "14787075 74 18259706717982122974", "20567600 347 17689143934954544717", "20600515 1 18129649791195134569", "20691752 17 17969495090691380061", "20764821 26 17901401296201275992", "23419403 2 17543958857651032787", "23559900 14 17989487450911929015", "238 59 17838068352583574684", "35225 105 16816647064068515256", "392239 28 18262783108877996466", "6287921 2 17769345525725501162", "9981440 41 17333644376411440744" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54077, 10, -2 }, { 648, 10, -2 }, { 511, 10, -2 }, { 227, 10, -2 }, { 49, 10, -1 }, { 652, 10, -2 }, { -62, 10, -2 }, { -236, 10, -2 }, { 1, 10, 0 }, { -257, 10, -2 }, { -138, 10, -2 }, { -98, 10, -2 }, { -165, 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 { 1114637, 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 { 3152, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 2, 34, 17, 33, 24, 52, 16, 20, 6, 25, 64, 48, 59, 51, 60, 42, 26, 44, 23, 66, 57, 11, 7, 27, 38, 37, 46, 45, 31, 13, 62, 53, 50, 3, 19, 47, 36, 21, 58, 15, 5, 39, 55, 32, 41, 18, 61, 22, 10, 9, 12, 14, 29, 49, 43, 67, 40, 68, 35, 56, 30, 65, 63, 8, 1, 28, 54 } } } } }, 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 { "29", "1 -0.08", "10 0.57", "14 0.1", "15 -0.09", "16 -0.18", "17 -0.14", "18 0.18", "19 0.81", "2 -0.57", "20 0.18", "21 0.48", "22 0.34", "23 0.57", "24 -0.04", "25 0.3", "26 -0.15", "27 -0.15", "28 -0.01", "3 -0.43", "38 0.37", "4 -0.57", "5 -0.28", "52 0.15", "53 0.15", "54 0.15", "6 -0.57", "7 -0.49", "8 -0.66", "9 0.06" } }, { 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, 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 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "4 9 11 12 13 hydrophobe", "5 1 14 15 16 17 rings", "5 5 24 26 27 28 rings" } } }, count { heavy-atom 28, 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 4 } } }