PC-Compounds ::= { { id { id cid 70385573 }, 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 }, element { s, s, o, o, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 3, 4, 15, 17, 5, 6, 10, 16, 23, 25, 28, 26, 29, 21, 23, 16, 22, 23, 24, 41, 24, 25, 24, 26, 16, 18, 19, 30, 31, 20, 32, 33, 34, 35, 22, 36, 37, 38, 39, 40, 27, 27, 42, 43, 44, 45, 46, 47, 48 }, order { double, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -50129, 10, -4 }, { -19527, 10, -4 }, { -4684, 10, -3 }, { -63244, 10, -4 }, { -26948, 10, -4 }, { -19906, 10, -4 }, { 614, 10, -3 }, { 65963, 10, -4 }, { 45296, 10, -4 }, { -3045, 10, -4 }, { -15653, 10, -4 }, { 20314, 10, -4 }, { 43281, 10, -4 }, { 32778, 10, -4 }, { -38062, 10, -4 }, { -25266, 10, -4 }, { -47986, 10, -4 }, { -41197, 10, -4 }, { -57807, 10, -4 }, { -31576, 10, -4 }, { -1389, 10, -4 }, { -19068, 10, -4 }, { 8003, 10, -4 }, { 32752, 10, -4 }, { 54955, 10, -4 }, { 44775, 10, -4 }, { 56315, 10, -4 }, { 63973, 10, -4 }, { 33098, 10, -4 }, { -49534, 10, -4 }, { -37751, 10, -4 }, { -51029, 10, -4 }, { -56444, 10, -4 }, { -68142, 10, -4 }, { -56417, 10, -4 }, { -33788, 10, -4 }, { 3072, 10, -4 }, { 5032, 10, -4 }, { -10873, 10, -4 }, { -11208, 10, -4 }, { 2085, 10, -3 }, { 65818, 10, -4 }, { 56968, 10, -4 }, { 60536, 10, -4 }, { 73603, 10, -4 }, { 29249, 10, -4 }, { 25642, 10, -4 }, { 35151, 10, -4 } }, y { { -3029, 10, -4 }, { 2913, 10, -4 }, { -1396, 10, -4 }, { 1029, 10, -4 }, { 10592, 10, -4 }, { -1158, 10, -3 }, { -11281, 10, -4 }, { 12695, 10, -4 }, { -29254, 10, -4 }, { 8796, 10, -4 }, { 13843, 10, -4 }, { 693, 10, -3 }, { 9967, 10, -4 }, { -11366, 10, -4 }, { 5103, 10, -4 }, { 7567, 10, -4 }, { -20269, 10, -4 }, { 9354, 10, -4 }, { -28904, 10, -4 }, { 15847, 10, -4 }, { 23176, 10, -4 }, { 1783, 10, -3 }, { 475, 10, -4 }, { 1572, 10, -4 }, { 4545, 10, -4 }, { -16134, 10, -4 }, { -8572, 10, -4 }, { 26116, 10, -4 }, { -36566, 10, -4 }, { -21432, 10, -4 }, { -23191, 10, -4 }, { 7659, 10, -4 }, { -27869, 10, -4 }, { -26158, 10, -4 }, { -39441, 10, -4 }, { 19233, 10, -4 }, { 28723, 10, -4 }, { 23887, 10, -4 }, { 28064, 10, -4 }, { 22839, 10, -4 }, { 16678, 10, -4 }, { -12663, 10, -4 }, { 31348, 10, -4 }, { 26448, 10, -4 }, { 31282, 10, -4 }, { -37114, 10, -4 }, { -32211, 10, -4 }, { -46766, 10, -4 } }, z { { 1736, 10, -4 }, { 12912, 10, -4 }, { 15837, 10, -4 }, { -3128, 10, -4 }, { 22739, 10, -4 }, { 13305, 10, -4 }, { 4663, 10, -4 }, { -1043, 10, -4 }, { -88, 10, -2 }, { 12393, 10, -4 }, { -10315, 10, -4 }, { 6928, 10, -4 }, { 2945, 10, -4 }, { -978, 10, -4 }, { -788, 10, -3 }, { -3174, 10, -4 }, { -21, 10, -2 }, { -20742, 10, -4 }, { 5497, 10, -4 }, { -28397, 10, -4 }, { 16192, 10, -4 }, { -22774, 10, -4 }, { 7662, 10, -4 }, { 276, 10, -3 }, { -1097, 10, -4 }, { -4897, 10, -4 }, { -5166, 10, -4 }, { 3246, 10, -4 }, { -832, 10, -3 }, { -12873, 10, -4 }, { 285, 10, -4 }, { -25034, 10, -4 }, { 16309, 10, -4 }, { 3156, 10, -4 }, { 289, 10, -3 }, { -38454, 10, -4 }, { 7882, 10, -4 }, { 25018, 10, -4 }, { 18519, 10, -4 }, { -28329, 10, -4 }, { 9684, 10, -4 }, { -8358, 10, -4 }, { -3349, 10, -4 }, { 13639, 10, -4 }, { 2714, 10, -4 }, { 1919, 10, -4 }, { -15057, 10, -4 }, { -11702, 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 "0431FFA500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 696975, 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 { 50823, 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 { "10670039 82 15792301367346687806", "10928967 22 16988265492110708334", "11135926 11 18131345315730066862", "12236239 1 17418380181288771312", "12633257 1 14261343674369440985", "12730499 353 18412543228606233070", "12788726 201 16630534998720016282", "13782708 43 18114462263014512082", "13911987 19 18268441294757936588", "14840074 17 16630527336482620165", "15461852 350 17822008731746380806", "15537594 2 16917344835992526996", "1813 80 17274822458446035864", "19377110 9 17346306069513303386", "19958102 18 18260263032069296631", "20645477 70 18340207385001634194", "21033650 10 16589442873752128468", "21344244 246 16809270724695456015", "22393880 68 17896035434555253498", "235170 7 18187643553360881006", "23522609 53 17131012956430811280", "23557571 272 17822011999441403460", "23559900 14 18270958054770864993", "23598288 3 17273141185145303592", "2838139 119 15140954063179978885", "341906 21 16298392314715342508", "351380 3 16917063356657610308", "4017518 198 16599860041856492069", "4098825 35 18339921494355542101", "46194498 28 18187364384898016684", "497634 4 18341337712634533289", "9981440 41 15936688173206834193" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53852, 10, -2 }, { 1637, 10, -2 }, { 3, 10, 0 }, { 192, 10, -2 }, { 1176, 10, -2 }, { 231, 10, -2 }, { 59, 10, -2 }, { 265, 10, -2 }, { 189, 10, -2 }, { 199, 10, -2 }, { 73, 10, -2 }, { -259, 10, -2 }, { -116, 10, -2 }, { 281, 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 { 1099927, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3113, 10, -1 } } } } }, 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, 32, 67, 10, 60, 63, 21, 48, 56, 39, 42, 44, 62, 59, 5, 31, 55, 38, 9, 40, 8, 22, 68, 54, 7, 47, 45, 18, 23, 30, 14, 20, 58, 28, 36, 24, 66, 29, 16, 43, 33, 4, 50, 37, 49, 51, 13, 27, 53, 26, 52, 35, 6, 46, 34, 41, 11, 15, 12, 65, 17, 19, 3, 25, 57, 64, 2, 61 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 1.2", "10 -0.73", "11 -0.62", "12 -0.55", "13 -0.62", "14 -0.62", "15 -0.01", "16 0.3", "17 0.11", "18 -0.15", "2 1.45", "20 -0.15", "21 0.36", "22 0.16", "23 0.87", "24 0.74", "25 0.39", "26 0.39", "27 -0.15", "28 0.28", "29 0.28", "3 -0.65", "32 0.15", "36 0.15", "4 -0.65", "40 0.15", "41 0.37", "42 0.15", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.36", "9 -0.36" } }, { 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 { 9, 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 { "10", "1 11 acceptor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "6 11 15 16 18 20 22 rings", "6 13 14 24 25 26 27 rings" } } }, count { heavy-atom 29, 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 3 } } }