PC-Compounds ::= { { id { id cid 46219204 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 33 }, aid2 { 3, 4, 9, 31, 19, 11, 14, 15, 19, 22, 50, 17, 25, 18, 26, 61, 62, 11, 12, 34, 35, 36, 37, 13, 38, 39, 16, 40, 41, 17, 42, 43, 18, 44, 45, 19, 46, 47, 20, 21, 23, 48, 24, 49, 27, 28, 29, 51, 30, 52, 29, 53, 30, 54, 32, 55, 33, 56, 57, 58, 32, 33, 59, 60 }, order { double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -59542, 10, -4 }, { -2233, 10, -4 }, { -62096, 10, -4 }, { -70323, 10, -4 }, { 29932, 10, -4 }, { -1389, 10, -3 }, { 10379, 10, -4 }, { 55955, 10, -4 }, { -52782, 10, -4 }, { 28633, 10, -4 }, { 37654, 10, -4 }, { 21601, 10, -4 }, { 12823, 10, -4 }, { 22535, 10, -4 }, { 38697, 10, -4 }, { 5952, 10, -4 }, { 10677, 10, -4 }, { 42706, 10, -4 }, { -3768, 10, -4 }, { 866, 10, -4 }, { 32879, 10, -4 }, { -24742, 10, -4 }, { -9948, 10, -4 }, { 3691, 10, -3 }, { -286, 10, -4 }, { 59493, 10, -4 }, { -34037, 10, -4 }, { -2615, 10, -3 }, { -1061, 10, -3 }, { 50453, 10, -4 }, { -46147, 10, -4 }, { -4474, 10, -3 }, { -36852, 10, -4 }, { 21266, 10, -4 }, { 34891, 10, -4 }, { 45174, 10, -4 }, { 43193, 10, -4 }, { 15437, 10, -4 }, { 29105, 10, -4 }, { 549, 10, -3 }, { 19078, 10, -4 }, { 291, 10, -2 }, { 18432, 10, -4 }, { 33647, 10, -4 }, { 47592, 10, -4 }, { 13449, 10, -4 }, { 379, 10, -4 }, { 1327, 10, -4 }, { 22331, 10, -4 }, { -13835, 10, -4 }, { -1786, 10, -3 }, { 29512, 10, -4 }, { -33, 10, -3 }, { 70168, 10, -4 }, { -33043, 10, -4 }, { -1937, 10, -3 }, { -18951, 10, -4 }, { 53824, 10, -4 }, { -5182, 10, -3 }, { -37724, 10, -4 }, { -56226, 10, -4 }, { -50597, 10, -4 } }, y { { 7416, 10, -4 }, { -30435, 10, -4 }, { 4618, 10, -4 }, { 6119, 10, -4 }, { 7945, 10, -4 }, { -26308, 10, -4 }, { 36637, 10, -4 }, { 5634, 10, -4 }, { 23048, 10, -4 }, { -12532, 10, -4 }, { -1648, 10, -4 }, { -20389, 10, -4 }, { -31529, 10, -4 }, { 17, 10, -1 }, { 15558, 10, -4 }, { -39759, 10, -4 }, { 2314, 10, -3 }, { 7551, 10, -4 }, { -31745, 10, -4 }, { 14881, 10, -4 }, { 263, 10, -3 }, { -18282, 10, -4 }, { 20863, 10, -4 }, { -4736, 10, -4 }, { 42092, 10, -4 }, { -1572, 10, -4 }, { -13626, 10, -4 }, { -15034, 10, -4 }, { 34722, 10, -4 }, { -6923, 10, -4 }, { -2478, 10, -4 }, { -5724, 10, -4 }, { -7133, 10, -4 }, { -8496, 10, -4 }, { -19414, 10, -4 }, { -6698, 10, -4 }, { 3319, 10, -4 }, { -1373, 10, -3 }, { -24798, 10, -4 }, { -27194, 10, -4 }, { -38278, 10, -4 }, { 24843, 10, -4 }, { 11896, 10, -4 }, { 24501, 10, -4 }, { 19209, 10, -4 }, { -44252, 10, -4 }, { -48013, 10, -4 }, { 4094, 10, -4 }, { 4409, 10, -4 }, { -28413, 10, -4 }, { 14775, 10, -4 }, { -8759, 10, -4 }, { 52932, 10, -4 }, { -2993, 10, -4 }, { -16066, 10, -4 }, { -18246, 10, -4 }, { 39596, 10, -4 }, { -12634, 10, -4 }, { -215, 10, -3 }, { -4662, 10, -4 }, { 29092, 10, -4 }, { 28082, 10, -4 } }, z { { -9575, 10, -4 }, { -1165, 10, -3 }, { -23636, 10, -4 }, { 128, 10, -4 }, { 11591, 10, -4 }, { 8309, 10, -4 }, { 12744, 10, -4 }, { -11309, 10, -4 }, { -8205, 10, -4 }, { 25227, 10, -4 }, { 19414, 10, -4 }, { 14132, 10, -4 }, { 19918, 10, -4 }, { 20396, 10, -4 }, { 2678, 10, -4 }, { 9025, 10, -4 }, { 13441, 10, -4 }, { -9426, 10, -4 }, { 449, 10, -4 }, { 8193, 10, -4 }, { -17864, 10, -4 }, { 4054, 10, -4 }, { 1819, 10, -4 }, { -28946, 10, -4 }, { 6478, 10, -4 }, { -22186, 10, -4 }, { 13355, 10, -4 }, { -9438, 10, -4 }, { 902, 10, -4 }, { -31221, 10, -4 }, { -433, 10, -3 }, { 9163, 10, -4 }, { -1363, 10, -3 }, { 32243, 10, -4 }, { 31052, 10, -4 }, { 13219, 10, -4 }, { 27489, 10, -4 }, { 8034, 10, -4 }, { 7451, 10, -4 }, { 26807, 10, -4 }, { 25892, 10, -4 }, { 24414, 10, -4 }, { 2918, 10, -3 }, { -1209, 10, -4 }, { 7993, 10, -4 }, { 2407, 10, -4 }, { 13616, 10, -4 }, { 9039, 10, -4 }, { -16064, 10, -4 }, { 18258, 10, -4 }, { -2411, 10, -4 }, { -35801, 10, -4 }, { 6032, 10, -4 }, { -23509, 10, -4 }, { 239, 10, -2 }, { -17218, 10, -4 }, { -4014, 10, -4 }, { -39795, 10, -4 }, { 16587, 10, -4 }, { -24174, 10, -4 }, { -646, 10, -4 }, { -1689, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.01" }, value sval "02C13FC400000001" }, { 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 { 623195, 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 { 60915, 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 { "10816530 23 16411792838378898568", "11170278 133 17402054392496652341", "11828532 37 18339930440435030631", "11966995 178 18201433667811450129", "12156800 1 17911803471228370662", "12788726 201 18338802217029644584", "13947947 73 15912501099518177269", "14114211 68 18041293079494550814", "15264996 154 18117271454820138187", "16992727 255 17968666055141253332", "19319366 153 17822276994681438674", "20764821 26 18051401877936499593", "24941158 1 15984519145476015136", "3298306 158 18335975437512601675", "354706 35 17477175689822513549", "4066623 53 18200033915761624662", "437795 70 18060149712373905852", "46194498 28 17551808335966426386", "484985 159 15261200881505677038", "513532 50 17774991415055680458", "54131252 126 17610605429026935085" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64046, 10, -2 }, { 1327, 10, -2 }, { 465, 10, -2 }, { 276, 10, -2 }, { 1106, 10, -2 }, { 5, 10, -1 }, { 115, 10, -2 }, { 25, 10, -1 }, { 987, 10, -2 }, { 49, 10, -2 }, { -245, 10, -2 }, { -395, 10, -2 }, { -66, 10, -2 }, { 76, 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 { 1330289, 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 { 3657, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.01" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 75, 22, 4, 5, 29, 10, 46, 33, 54, 64, 50, 62, 15, 76, 43, 63, 44, 53, 77, 79, 24, 55, 20, 23, 3, 48, 27, 17, 78, 9, 60, 59, 42, 18, 80, 69, 38, 6, 30, 39, 2, 74, 52, 19, 71, 58, 31, 7, 66, 26, 36, 37, 47, 21, 61, 70, 45, 57, 16, 11, 65, 14, 73, 51, 12, 13, 25, 68, 34, 72, 41, 32, 67, 49, 28, 56, 8, 35 } } } } }, 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 { "45", "1 1.45", "11 0.27", "14 0.41", "15 0.41", "16 0.06", "17 0.17", "18 0.17", "19 0.57", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.12", "23 -0.15", "24 -0.15", "25 0.16", "26 0.16", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.01", "32 -0.15", "33 -0.15", "4 -0.65", "48 0.15", "49 0.15", "5 -0.81", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.55", "60 0.15", "61 0.42", "62 0.42", "7 -0.62", "8 -0.62", "9 -0.98" } }, { 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 { 13, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "4 10 12 13 16 hydrophobe", "6 22 27 28 31 32 33 rings", "6 7 17 20 23 25 29 rings", "6 8 18 21 24 26 30 rings" } } }, count { heavy-atom 33, 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 2 } } }