PC-Compounds ::= { { id { id cid 70484170 }, 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 }, element { o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 26 }, aid2 { 11, 15, 16, 24, 50, 25, 51, 24, 13, 16, 33, 17, 18, 44, 10, 46, 47, 10, 12, 27, 28, 16, 29, 19, 20, 21, 14, 18, 15, 24, 30, 17, 22, 31, 32, 23, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 25, 45, 26, 48, 26, 49 }, order { single, single, double, single, single, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 9, bottom 16, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 6, top 15, bottom 24, below 30, 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 }, conformers { { x { { -33426, 10, -4 }, { -4273, 10, -4 }, { -4999, 10, -4 }, { 39171, 10, -4 }, { -7142, 10, -4 }, { -7619, 10, -4 }, { 24867, 10, -4 }, { -258, 10, -3 }, { 16256, 10, -4 }, { 1026, 10, -4 }, { -47613, 10, -4 }, { 20716, 10, -4 }, { -1237, 10, -3 }, { 26588, 10, -4 }, { -27518, 10, -4 }, { -391, 10, -3 }, { 29093, 10, -4 }, { 1979, 10, -3 }, { -52981, 10, -4 }, { -51964, 10, -4 }, { -52212, 10, -4 }, { 30023, 10, -4 }, { 34882, 10, -4 }, { -7834, 10, -4 }, { 35823, 10, -4 }, { 38205, 10, -4 }, { 1971, 10, -3 }, { 21296, 10, -4 }, { -4056, 10, -4 }, { -763, 10, -3 }, { -30112, 10, -4 }, { -30305, 10, -4 }, { -725, 10, -3 }, { 15967, 10, -4 }, { -63926, 10, -4 }, { -49305, 10, -4 }, { -49474, 10, -4 }, { -62667, 10, -4 }, { -46489, 10, -4 }, { -50522, 10, -4 }, { -62952, 10, -4 }, { -50741, 10, -4 }, { -46916, 10, -4 }, { 25428, 10, -4 }, { 28164, 10, -4 }, { -12732, 10, -4 }, { 653, 10, -4 }, { 36736, 10, -4 }, { 42715, 10, -4 }, { -2248, 10, -4 }, { 36838, 10, -4 } }, y { { -4668, 10, -4 }, { 17895, 10, -4 }, { -28724, 10, -4 }, { -15643, 10, -4 }, { -17616, 10, -4 }, { 5998, 10, -4 }, { 484, 10, -4 }, { 41038, 10, -4 }, { 27874, 10, -4 }, { 286, 10, -2 }, { -4615, 10, -4 }, { 15308, 10, -4 }, { -6096, 10, -4 }, { 3818, 10, -4 }, { -6105, 10, -4 }, { 17163, 10, -4 }, { -533, 10, -3 }, { 12958, 10, -4 }, { -2959, 10, -4 }, { 71, 10, -2 }, { -17909, 10, -4 }, { 313, 10, -4 }, { -17859, 10, -4 }, { -17723, 10, -4 }, { -12185, 10, -4 }, { -21117, 10, -4 }, { 36526, 10, -4 }, { 28502, 10, -4 }, { 28287, 10, -4 }, { -6955, 10, -4 }, { 2207, 10, -4 }, { -1556, 10, -3 }, { 635, 10, -3 }, { 19023, 10, -4 }, { -2826, 10, -4 }, { 6345, 10, -4 }, { -11097, 10, -4 }, { 9105, 10, -4 }, { 16247, 10, -4 }, { 5241, 10, -4 }, { -19367, 10, -4 }, { -1852, 10, -3 }, { -26359, 10, -4 }, { -384, 10, -3 }, { 7231, 10, -4 }, { 41856, 10, -4 }, { 48997, 10, -4 }, { -2482, 10, -3 }, { -30795, 10, -4 }, { -36306, 10, -4 }, { -8327, 10, -4 } }, z { { -3632, 10, -4 }, { 21134, 10, -4 }, { 6671, 10, -4 }, { 25534, 10, -4 }, { -13004, 10, -4 }, { 1512, 10, -4 }, { -24875, 10, -4 }, { 6868, 10, -4 }, { -1782, 10, -4 }, { 52, 10, -4 }, { -2866, 10, -4 }, { -8883, 10, -4 }, { 7797, 10, -4 }, { -2883, 10, -4 }, { 9226, 10, -4 }, { 8861, 10, -4 }, { -13134, 10, -4 }, { -22408, 10, -4 }, { -17067, 10, -4 }, { 5927, 10, -4 }, { 31, 10, -2 }, { 10323, 10, -4 }, { -10826, 10, -4 }, { -782, 10, -4 }, { 12782, 10, -4 }, { 2355, 10, -4 }, { -7601, 10, -4 }, { 7951, 10, -4 }, { -9659, 10, -4 }, { 17646, 10, -4 }, { 1584, 10, -3 }, { 1396, 10, -3 }, { -8637, 10, -4 }, { -305, 10, -2 }, { -17301, 10, -4 }, { -21548, 10, -4 }, { -23518, 10, -4 }, { 4655, 10, -4 }, { 3376, 10, -4 }, { 16623, 10, -4 }, { 1449, 10, -4 }, { 13935, 10, -4 }, { -1448, 10, -4 }, { -33992, 10, -4 }, { 18492, 10, -4 }, { 7333, 10, -4 }, { 1381, 10, -4 }, { -18937, 10, -4 }, { 4425, 10, -4 }, { 1089, 10, -4 }, { 31503, 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 "043380CA00000001" }, { 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 { 515674, 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 { 71196, 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 { "11578080 2 17749658594575452932", "12422481 6 17985000202045667457", "12553582 1 18196399024519106008", "12788726 201 18337680723933327448", "13004483 165 18262778697946615552", "13583140 156 18044666536087869419", "13782708 43 18041287660184820651", "14341114 328 12967119514950124007", "16752209 62 18338528429912141640", "17349148 13 18131078142804683803", "192875 21 18335990765755035022", "20369508 70 18338515347568540501", "20600515 1 18272644666710359992", "20626108 58 18130502024322998093", "20905425 154 17766289669300411278", "21756936 100 13397188051670582954", "23559900 14 18342748437444969014", "2637199 183 10809621472405740904", "3052486 1 18194409891825507672", "3380486 77 18410856555371300363", "345986 75 17970330556045426274", "34934 24 18268999854842909228", "460360 51 18188775084186490427", "484985 159 16088652594716220234", "6442390 28 8214131963092882201", "7495541 125 18261397810269041707", "8509985 295 18408318899993863167", "8988823 20 14836124321577102441" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49078, 10, -2 }, { 959, 10, -2 }, { 334, 10, -2 }, { 192, 10, -2 }, { 1262, 10, -2 }, { 238, 10, -2 }, { 27, 10, -2 }, { -525, 10, -2 }, { 8, 10, -1 }, { -13, 10, -1 }, { -78, 10, -2 }, { -144, 10, -2 }, { -3, 10, -2 }, { -102, 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 { 1030266, 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 { 2783, 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, 24, 84, 99, 45, 101, 58, 74, 40, 6, 98, 72, 61, 96, 82, 9, 64, 54, 13, 69, 78, 76, 28, 100, 33, 79, 103, 66, 15, 19, 30, 57, 65, 2, 43, 85, 75, 106, 21, 39, 89, 62, 7, 95, 92, 3, 29, 53, 18, 23, 68, 36, 88, 41, 25, 56, 71, 17, 97, 26, 104, 87, 50, 16, 93, 73, 105, 63, 77, 91, 51, 49, 70, 27, 37, 83, 102, 32, 94, 60, 52, 48, 67, 44, 59, 46, 108, 22, 20, 86, 80, 11, 38, 107, 5, 14, 55, 31, 47, 35, 10, 42, 81, 90, 8, 12, 4, 34 } } } } }, 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 -0.56", "10 0.33", "11 0.28", "12 -0.18", "13 0.36", "15 0.28", "16 0.57", "17 -0.15", "18 -0.3", "2 -0.57", "22 -0.15", "23 -0.15", "24 0.66", "25 0.08", "26 -0.15", "3 -0.65", "33 0.37", "34 0.15", "4 -0.53", "44 0.27", "45 0.15", "46 0.36", "47 0.36", "48 0.15", "49 0.15", "5 -0.57", "50 0.5", "51 0.45", "6 -0.73", "7 0.03", "8 -0.99", "9 0.18" } }, { 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 { 9, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "1 8 cation", "1 8 donor", "3 3 5 24 anion", "4 11 19 20 21 hydrophobe", "5 7 12 14 17 18 rings", "6 14 17 22 23 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }