PC-Compounds ::= { { id { id cid 71883531 }, 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 }, element { f, f, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 28, 28, 28, 12, 13, 9, 10, 11, 15, 20, 41, 20, 24, 22, 24, 12, 29, 30, 13, 31, 32, 14, 16, 33, 34, 35, 36, 15, 17, 37, 38, 18, 39, 19, 40, 19, 42, 43, 21, 22, 23, 25, 26, 44, 28, 27, 45, 27, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -31249, 10, -4 }, { -37479, 10, -4 }, { -49524, 10, -4 }, { 15212, 10, -4 }, { 263, 10, -2 }, { 3837, 10, -4 }, { -16224, 10, -4 }, { -35754, 10, -4 }, { 25719, 10, -4 }, { 2584, 10, -3 }, { 33051, 10, -4 }, { 14159, 10, -4 }, { 14269, 10, -4 }, { 26345, 10, -4 }, { 11695, 10, -4 }, { 46648, 10, -4 }, { 33235, 10, -4 }, { 5354, 10, -3 }, { 46834, 10, -4 }, { -971, 10, -3 }, { -155, 10, -2 }, { -28952, 10, -4 }, { -8488, 10, -4 }, { -29021, 10, -4 }, { -35092, 10, -4 }, { -1487, 10, -3 }, { -28186, 10, -4 }, { -36633, 10, -4 }, { 24346, 10, -4 }, { 35158, 10, -4 }, { 24656, 10, -4 }, { 35314, 10, -4 }, { 4473, 10, -4 }, { 14391, 10, -4 }, { 14587, 10, -4 }, { 459, 10, -3 }, { 9661, 10, -4 }, { 8959, 10, -4 }, { 52053, 10, -4 }, { 28152, 10, -4 }, { 6883, 10, -4 }, { 6413, 10, -3 }, { 522, 10, -2 }, { 1944, 10, -4 }, { -45507, 10, -4 }, { -9482, 10, -4 }, { -33241, 10, -4 } }, y { { 27267, 10, -4 }, { 32451, 10, -4 }, { 18817, 10, -4 }, { -16417, 10, -4 }, { -3401, 10, -4 }, { 3701, 10, -4 }, { 12583, 10, -4 }, { -1317, 10, -4 }, { -18051, 10, -4 }, { 3326, 10, -4 }, { 2959, 10, -4 }, { -22448, 10, -4 }, { -2209, 10, -4 }, { 11713, 10, -4 }, { 14595, 10, -4 }, { 458, 10, -4 }, { 17966, 10, -4 }, { 6712, 10, -4 }, { 15466, 10, -4 }, { 182, 10, -3 }, { -10757, 10, -4 }, { -11864, 10, -4 }, { -21852, 10, -4 }, { 10332, 10, -4 }, { -24296, 10, -4 }, { -34157, 10, -4 }, { -35378, 10, -4 }, { 2198, 10, -3 }, { -2224, 10, -3 }, { -2188, 10, -3 }, { 14164, 10, -4 }, { 1491, 10, -4 }, { -19858, 10, -4 }, { -3331, 10, -3 }, { 1919, 10, -4 }, { 499, 10, -4 }, { 16697, 10, -4 }, { 23756, 10, -4 }, { -6286, 10, -4 }, { 24797, 10, -4 }, { -1034, 10, -4 }, { 4776, 10, -4 }, { 20333, 10, -4 }, { -21276, 10, -4 }, { -25517, 10, -4 }, { -42758, 10, -4 }, { -4495, 10, -3 } }, z { { 16959, 10, -4 }, { -3158, 10, -4 }, { 875, 10, -3 }, { 3267, 10, -3 }, { 10364, 10, -4 }, { -11677, 10, -4 }, { -3172, 10, -4 }, { -707, 10, -4 }, { 10863, 10, -4 }, { 23419, 10, -4 }, { -106, 10, -4 }, { 19778, 10, -4 }, { 31657, 10, -4 }, { -8647, 10, -4 }, { -6873, 10, -4 }, { -1955, 10, -4 }, { -19037, 10, -4 }, { -12346, 10, -4 }, { -20887, 10, -4 }, { -7965, 10, -4 }, { -9415, 10, -4 }, { -5533, 10, -4 }, { -14448, 10, -4 }, { 212, 10, -4 }, { -6838, 10, -4 }, { -15644, 10, -4 }, { -11835, 10, -4 }, { 5573, 10, -4 }, { 826, 10, -4 }, { 14928, 10, -4 }, { 22305, 10, -4 }, { 28637, 10, -4 }, { 15347, 10, -4 }, { 21105, 10, -4 }, { 4179, 10, -3 }, { 27264, 10, -4 }, { 3695, 10, -4 }, { -1226, 10, -3 }, { 4637, 10, -4 }, { -25792, 10, -4 }, { -20117, 10, -4 }, { -13779, 10, -4 }, { -28979, 10, -4 }, { -17418, 10, -4 }, { -3925, 10, -4 }, { -19501, 10, -4 }, { -1273, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0448DB0B00000001" }, { 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 { 951814, 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 { 45844, 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 { "10165383 225 17702128952910178619", "10369192 42 15430621514389083622", "12160290 23 18129075940783333317", "12553582 1 18052810640179379183", "12788726 201 18338510962861073123", "133893 2 16806700980878852562", "13583140 156 17458065941666645549", "13782708 43 16701465717836224631", "13911987 19 15195017093416770996", "14251757 17 17417817274791080682", "15842332 3 18188192256675932506", "16752209 62 18272077336243835023", "17138139 8 17320690999976274758", "17921350 177 17463961368036885028", "19319366 153 18113623356705541880", "20511986 3 18114731711576262141", "20554085 129 17773872000781524577", "21033648 29 16702295758825292680", "21756936 100 17824003292883827820", "23175994 123 15841008761620105310", "23559900 14 17915737789413299853", "23598291 2 18187357727355413558", "238 59 16372385152018003974", "238918 7 16099902707011669196", "621550 5 16913708901057754894", "633830 44 17749119906633082940" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52861, 10, -2 }, { 943, 10, -2 }, { 36, 10, -1 }, { 26, 10, -1 }, { 317, 10, -2 }, { 45, 10, -2 }, { -229, 10, -2 }, { -371, 10, -2 }, { 284, 10, -2 }, { -528, 10, -2 }, { 32, 10, -2 }, { 238, 10, -2 }, { 84, 10, -2 }, { -38, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 115533, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2869, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 10, 26, 17, 33, 30, 29, 39, 34, 28, 37, 19, 23, 21, 7, 32, 22, 18, 36, 4, 15, 11, 20, 35, 6, 14, 9, 27, 25, 3, 12, 13, 24, 16, 2, 8, 31, 5, 38 } } } } }, 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 { "36", "1 -0.34", "10 0.37", "11 0.1", "12 0.28", "13 0.28", "14 -0.14", "15 0.51", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.41", "22 0.31", "23 -0.15", "24 0.48", "25 -0.15", "26 -0.15", "27 -0.15", "28 1.16", "3 -0.34", "39 0.15", "4 -0.56", "40 0.15", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.84", "6 -0.87", "7 -0.62", "8 -0.62", "9 0.37" } }, { 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 { 62, 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 { "9", "1 4 acceptor", "1 5 cation", "1 6 donor", "3 6 7 20 cation", "3 7 8 24 cation", "6 11 14 16 17 18 19 rings", "6 21 22 23 25 26 27 rings", "6 4 5 9 10 12 13 rings", "6 7 8 20 21 22 24 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 3 } } }