PC-Compounds ::= { { id { id cid 60192593 }, 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, 63, 64, 65, 66, 67, 68 }, element { o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33 }, aid2 { 16, 51, 17, 18, 20, 10, 12, 18, 14, 15, 20, 18, 21, 44, 17, 28, 45, 29, 30, 31, 11, 14, 34, 13, 16, 35, 13, 15, 36, 17, 37, 38, 39, 19, 40, 41, 24, 42, 25, 22, 23, 43, 26, 46, 47, 27, 48, 49, 25, 50, 52, 27, 53, 54, 55, 56, 29, 57, 58, 59, 60, 32, 61, 62, 33, 63, 64, 33, 65, 66, 67, 68 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 14, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 13, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 13, bottom 15, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 17, bottom 12, below 37, parity counterclockwise, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 21485, 10, -4 }, { -19899, 10, -4 }, { 26873, 10, -4 }, { 2767, 10, -4 }, { 1862, 10, -3 }, { 375, 10, -3 }, { 41657, 10, -4 }, { -22866, 10, -4 }, { -57223, 10, -4 }, { 18896, 10, -4 }, { 7812, 10, -4 }, { 4559, 10, -4 }, { -674, 10, -4 }, { 14965, 10, -4 }, { -1064, 10, -4 }, { 13765, 10, -4 }, { -15403, 10, -4 }, { 28907, 10, -4 }, { -1049, 10, -3 }, { -114, 10, -3 }, { 53501, 10, -4 }, { 65691, 10, -4 }, { 57572, 10, -4 }, { -15945, 10, -4 }, { -11777, 10, -4 }, { 70478, 10, -4 }, { 65622, 10, -4 }, { -37316, 10, -4 }, { -42669, 10, -4 }, { -6283, 10, -3 }, { -62858, 10, -4 }, { -77371, 10, -4 }, { -77394, 10, -4 }, { 28639, 10, -4 }, { 2241, 10, -4 }, { 3342, 10, -4 }, { 137, 10, -3 }, { 12529, 10, -4 }, { 23474, 10, -4 }, { 20232, 10, -4 }, { 5825, 10, -4 }, { -1434, 10, -3 }, { 51657, 10, -4 }, { 42836, 10, -4 }, { -18104, 10, -4 }, { 73524, 10, -4 }, { 63555, 10, -4 }, { 49081, 10, -4 }, { 64068, 10, -4 }, { -23643, 10, -4 }, { 25144, 10, -4 }, { -15855, 10, -4 }, { 81361, 10, -4 }, { 66101, 10, -4 }, { 59303, 10, -4 }, { 73967, 10, -4 }, { -4086, 10, -3 }, { -40507, 10, -4 }, { -39013, 10, -4 }, { -38635, 10, -4 }, { -62085, 10, -4 }, { -58048, 10, -4 }, { -58041, 10, -4 }, { -62003, 10, -4 }, { -83649, 10, -4 }, { -8132, 10, -3 }, { -81395, 10, -4 }, { -83645, 10, -4 } }, y { { 35064, 10, -4 }, { 19289, 10, -4 }, { -4665, 10, -4 }, { -2578, 10, -3 }, { 472, 10, -3 }, { -11409, 10, -4 }, { 1697, 10, -4 }, { 1531, 10, -3 }, { 1151, 10, -4 }, { 8745, 10, -4 }, { 19534, 10, -4 }, { 4098, 10, -4 }, { 17328, 10, -4 }, { -3761, 10, -4 }, { -8194, 10, -4 }, { 33615, 10, -4 }, { 17383, 10, -4 }, { 247, 10, -4 }, { -15814, 10, -4 }, { -2239, 10, -3 }, { -2432, 10, -4 }, { 5691, 10, -4 }, { -1669, 10, -3 }, { -27166, 10, -4 }, { -30445, 10, -4 }, { -932, 10, -4 }, { -15417, 10, -4 }, { 15133, 10, -4 }, { 1091, 10, -4 }, { 6003, 10, -4 }, { -1223, 10, -3 }, { 1594, 10, -4 }, { -10367, 10, -4 }, { 12403, 10, -4 }, { 18203, 10, -4 }, { 3513, 10, -4 }, { 25369, 10, -4 }, { -1269, 10, -4 }, { -10696, 10, -4 }, { 35364, 10, -4 }, { 41154, 10, -4 }, { -136, 10, -2 }, { -1445, 10, -4 }, { 5, 10, -1 }, { 13916, 10, -4 }, { 4801, 10, -4 }, { 16333, 10, -4 }, { -23505, 10, -4 }, { -20713, 10, -4 }, { -32956, 10, -4 }, { 44072, 10, -4 }, { -38956, 10, -4 }, { -318, 10, -4 }, { 4075, 10, -4 }, { -17599, 10, -4 }, { -22503, 10, -4 }, { 22121, 10, -4 }, { 18905, 10, -4 }, { -5273, 10, -4 }, { -3173, 10, -4 }, { 16868, 10, -4 }, { 1308, 10, -4 }, { -19548, 10, -4 }, { -15759, 10, -4 }, { 9588, 10, -4 }, { -1042, 10, -4 }, { -19347, 10, -4 }, { -8164, 10, -4 } }, z { { -22153, 10, -4 }, { -11457, 10, -4 }, { 24036, 10, -4 }, { -29869, 10, -4 }, { 4706, 10, -4 }, { -11459, 10, -4 }, { 7587, 10, -4 }, { 11287, 10, -4 }, { 9062, 10, -4 }, { -9318, 10, -4 }, { -10214, 10, -4 }, { 8345, 10, -4 }, { 2542, 10, -4 }, { -17298, 10, -4 }, { 1337, 10, -4 }, { -10386, 10, -4 }, { -187, 10, -4 }, { 12895, 10, -4 }, { 7121, 10, -4 }, { -18702, 10, -4 }, { 14702, 10, -4 }, { 10522, 10, -4 }, { 11176, 10, -4 }, { 209, 10, -4 }, { -12057, 10, -4 }, { -2369, 10, -4 }, { -1746, 10, -4 }, { 11397, 10, -4 }, { 9013, 10, -4 }, { -3545, 10, -4 }, { 10824, 10, -4 }, { -2736, 10, -4 }, { 6736, 10, -4 }, { -12604, 10, -4 }, { -19563, 10, -4 }, { 19216, 10, -4 }, { 9757, 10, -4 }, { -27695, 10, -4 }, { -17639, 10, -4 }, { -1721, 10, -4 }, { -10462, 10, -4 }, { 17014, 10, -4 }, { 25453, 10, -4 }, { -1907, 10, -4 }, { 2015, 10, -3 }, { 1815, 10, -3 }, { 9105, 10, -4 }, { 10039, 10, -4 }, { 19048, 10, -4 }, { 5187, 10, -4 }, { -22094, 10, -4 }, { -1738, 10, -3 }, { -3377, 10, -4 }, { -11084, 10, -4 }, { -10432, 10, -4 }, { -1911, 10, -4 }, { 3745, 10, -4 }, { 21176, 10, -4 }, { 17182, 10, -4 }, { -261, 10, -4 }, { -4603, 10, -4 }, { -12238, 10, -4 }, { 4209, 10, -4 }, { 2115, 10, -3 }, { 1374, 10, -4 }, { -126, 10, -2 }, { 1921, 10, -4 }, { 1547, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396775100000001" }, { 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 { 743322, 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 { 60903, 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 { "11135609 99 17458917053713164843", "11578080 2 17272269508979579104", "12035758 1 17988916761052841850", "12422481 6 18342737459360782647", "13383668 362 18123180474819521696", "14068700 675 15647052664354909253", "14117953 113 18408882911463693861", "14178342 30 18197788691516885353", "14863182 85 18059866056170655781", "14955137 171 18335141994661092384", "15183329 4 13767923512221678273", "15849732 13 18408039615244680162", "16994733 274 13901913293269839083", "18681886 176 18409443700537200353", "21304304 249 18411420609495508187", "22149856 69 17773341057599828363", "22224240 67 17489581273285822603", "22956985 138 18051417262341431839", "23569917 315 18271531970193504911", "23622692 88 18335138708768095482", "3009799 131 11530486618512985856", "4340502 62 16989126443694985039", "563151 248 16988836185779076229", "9896288 288 17702109054147887841" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63074, 10, -2 }, { 1719, 10, -2 }, { 311, 10, -2 }, { 192, 10, -2 }, { 1035, 10, -2 }, { 52, 10, -2 }, { 74, 10, -2 }, { -385, 10, -2 }, { -721, 10, -2 }, { -26, 10, -2 }, { 206, 10, -2 }, { -107, 10, -2 }, { -37, 10, -2 }, { -66, 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 { 1344447, 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 { 3493, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 14, 17, 15, 13, 9, 10, 20, 18, 21, 4, 7, 5, 12, 8, 11, 6, 19, 2, 3, 16 } } } } }, 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 -0.68", "10 0.3", "12 0.44", "13 0.06", "14 0.3", "15 -0.03", "16 0.28", "17 0.57", "18 0.69", "19 -0.15", "2 -0.57", "20 0.62", "21 0.3", "24 -0.15", "25 -0.14", "28 0.3", "29 0.27", "3 -0.57", "30 0.27", "31 0.27", "4 -0.57", "42 0.15", "44 0.37", "45 0.37", "5 -0.66", "50 0.15", "51 0.4", "52 0.15", "6 -0.47", "7 -0.73", "8 -0.73", "9 -0.81" } }, { 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 { 118, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "1 8 donor", "1 9 cation", "5 21 22 23 26 27 rings", "5 9 30 31 32 33 rings", "6 6 15 19 20 24 25 rings", "8 5 6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 33, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }