PC-Compounds ::= { { id { id cid 56370778 }, 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 }, element { s, s, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 16, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 3, 4, 6, 18, 22, 28, 29, 14, 37, 14, 15, 17, 22, 25, 11, 17, 23, 29, 51, 22, 13, 14, 30, 31, 15, 32, 33, 34, 35, 17, 19, 20, 36, 21, 24, 38, 39, 40, 41, 42, 43, 23, 44, 26, 27, 45, 46, 47, 48, 27, 49, 50, 29, 52, 53 }, order { double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, 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 } }, 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 }, conformers { { x { { -41285, 10, -4 }, { 29431, 10, -4 }, { -5438, 10, -3 }, { -39809, 10, -4 }, { -1272, 10, -4 }, { -33625, 10, -4 }, { -1673, 10, -3 }, { 34963, 10, -4 }, { 3123, 10, -3 }, { -555, 10, -4 }, { 28745, 10, -4 }, { -17071, 10, -4 }, { -339, 10, -3 }, { -22493, 10, -4 }, { -5868, 10, -4 }, { 38632, 10, -4 }, { 34944, 10, -4 }, { -30859, 10, -4 }, { 30899, 10, -4 }, { 53811, 10, -4 }, { -19826, 10, -4 }, { 31038, 10, -4 }, { -11596, 10, -4 }, { -33661, 10, -4 }, { 38458, 10, -4 }, { -14398, 10, -4 }, { -25431, 10, -4 }, { 16275, 10, -4 }, { 3822, 10, -4 }, { -1674, 10, -3 }, { -23128, 10, -4 }, { 3599, 10, -4 }, { 789, 10, -4 }, { 3131, 10, -4 }, { -9051, 10, -4 }, { 35862, 10, -4 }, { -37818, 10, -4 }, { 20087, 10, -4 }, { 33376, 10, -4 }, { 3331, 10, -3 }, { 56201, 10, -4 }, { 59604, 10, -4 }, { 57159, 10, -4 }, { -18091, 10, -4 }, { -42161, 10, -4 }, { 29519, 10, -4 }, { 42109, 10, -4 }, { 46422, 10, -4 }, { -8065, 10, -4 }, { -27602, 10, -4 }, { 4899, 10, -4 }, { 13999, 10, -4 }, { 19608, 10, -4 } }, y { { 4401, 10, -4 }, { -20888, 10, -4 }, { 3903, 10, -4 }, { 2024, 10, -4 }, { -17027, 10, -4 }, { 19126, 10, -4 }, { 18748, 10, -4 }, { 1574, 10, -4 }, { -5248, 10, -4 }, { -27218, 10, -4 }, { -15746, 10, -4 }, { 37632, 10, -4 }, { 36777, 10, -4 }, { 24505, 10, -4 }, { 28003, 10, -4 }, { 18475, 10, -4 }, { 5038, 10, -4 }, { -7217, 10, -4 }, { 22684, 10, -4 }, { 2005, 10, -3 }, { -12643, 10, -4 }, { -11463, 10, -4 }, { -218, 10, -2 }, { -10949, 10, -4 }, { 10132, 10, -4 }, { -25533, 10, -4 }, { -20108, 10, -4 }, { -32527, 10, -4 }, { -24706, 10, -4 }, { 38472, 10, -4 }, { 45703, 10, -4 }, { 31782, 10, -4 }, { 46547, 10, -4 }, { 22401, 10, -4 }, { 3392, 10, -3 }, { 25888, 10, -4 }, { 24559, 10, -4 }, { 22138, 10, -4 }, { 3297, 10, -3 }, { 1614, 10, -3 }, { 30305, 10, -4 }, { 17716, 10, -4 }, { 13282, 10, -4 }, { -9434, 10, -4 }, { -6792, 10, -4 }, { 15694, 10, -4 }, { 4154, 10, -4 }, { 16994, 10, -4 }, { -32651, 10, -4 }, { -23001, 10, -4 }, { -33814, 10, -4 }, { -38854, 10, -4 }, { -39022, 10, -4 } }, z { { 1931, 10, -4 }, { 21259, 10, -4 }, { -428, 10, -3 }, { 16161, 10, -4 }, { 2146, 10, -3 }, { -2163, 10, -4 }, { 14655, 10, -4 }, { 5749, 10, -4 }, { -14703, 10, -4 }, { 253, 10, -4 }, { -6088, 10, -4 }, { 24, 10, -4 }, { 6359, 10, -4 }, { 457, 10, -3 }, { 18527, 10, -4 }, { -1224, 10, -3 }, { -7422, 10, -4 }, { -6367, 10, -4 }, { -24961, 10, -4 }, { -14781, 10, -4 }, { 223, 10, -4 }, { 6119, 10, -4 }, { -6334, 10, -4 }, { -19513, 10, -4 }, { 1685, 10, -3 }, { -19479, 10, -4 }, { -26068, 10, -4 }, { 16926, 10, -4 }, { 13336, 10, -4 }, { -10859, 10, -4 }, { 4251, 10, -4 }, { -468, 10, -4 }, { 8935, 10, -4 }, { 21242, 10, -4 }, { 27183, 10, -4 }, { -4628, 10, -4 }, { -9819, 10, -4 }, { -23268, 10, -4 }, { -27789, 10, -4 }, { -33412, 10, -4 }, { -17785, 10, -4 }, { -5789, 10, -4 }, { -22723, 10, -4 }, { 10378, 10, -4 }, { -24848, 10, -4 }, { 19781, 10, -4 }, { 25222, 10, -4 }, { 13911, 10, -4 }, { -24714, 10, -4 }, { -36309, 10, -4 }, { -5249, 10, -4 }, { 25559, 10, -4 }, { 8783, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035C265A00000001" }, { 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 { 43272, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 63418, 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 { "10498660 4 18200580415926861811", "10708813 3 18118403947448148700", "12156800 1 14939338634566187800", "12539773 59 18410572907309962927", "12553582 1 18269838790324912292", "12788726 201 18342746203851231656", "14840074 17 18271537416353623153", "14931854 50 18410293656963021708", "19026451 147 17337842247307882190", "19319366 153 18333728031097363923", "20531524 4 17329431056860709384", "20715895 44 17326881882323027325", "20764821 26 17975412739265321552", "21315764 21 17606366982866546917", "21864079 5 18335984177227918654", "238918 7 15237762359670136146", "3493558 16 17678731242518926781", "35225 105 18272375217795520164", "445580 8 18271248214419140073", "463206 1 18122638398581874436", "469060 322 16372423707670667803", "474 4 18114176441166790346", "6287921 2 16835159374306125497", "7288768 16 17677059052330063210" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55701, 10, -2 }, { 919, 10, -2 }, { 476, 10, -2 }, { 252, 10, -2 }, { 213, 10, -2 }, { 189, 10, -2 }, { -51, 10, -2 }, { 321, 10, -2 }, { -29, 10, -1 }, { -6, 10, -2 }, { 103, 10, -2 }, { 91, 10, -2 }, { -64, 10, -2 }, { -372, 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 { 1141464, 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 { 3231, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 63, 46, 4, 92, 16, 90, 28, 53, 79, 95, 72, 86, 45, 3, 96, 91, 54, 24, 74, 18, 69, 5, 80, 44, 87, 76, 40, 62, 42, 67, 84, 93, 10, 36, 11, 57, 75, 85, 25, 41, 19, 56, 12, 89, 94, 59, 70, 52, 21, 83, 6, 68, 61, 20, 71, 77, 14, 64, 55, 60, 8, 38, 13, 78, 33, 82, 7, 88, 29, 9, 15, 30, 39, 47, 27, 81, 65, 26, 51, 66, 58, 73, 43, 34, 48, 50, 49, 22, 37, 2, 35, 31, 23, 32, 17 } } } } }, 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 { "32", "1 1.45", "10 -0.55", "11 -0.34", "12 0.06", "14 0.63", "15 0.25", "16 0.18", "17 0.01", "18 -0.01", "2 -0.29", "21 -0.15", "22 0.24", "23 0.12", "24 -0.15", "25 0.26", "26 -0.15", "27 -0.15", "28 0.29", "29 0.57", "3 -0.65", "37 0.42", "4 -0.65", "44 0.15", "45 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.37", "6 -0.79", "7 -0.7", "8 0.05", "9 -0.34" } }, { 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 { 96, 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 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "3 16 19 20 hydrophobe", "3 8 11 22 cation", "3 8 9 17 cation", "5 7 12 13 14 15 rings", "5 8 9 11 17 22 rings", "6 18 21 23 24 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 9 } } }