PC-Compounds ::= { { id { id cid 5289342 }, 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 }, element { o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24 }, aid2 { 15, 47, 15, 48, 7, 8, 27, 7, 11, 28, 7, 12, 29, 24, 49, 50, 25, 9, 10, 26, 13, 14, 30, 31, 32, 15, 33, 34, 16, 17, 19, 35, 20, 36, 37, 21, 38, 22, 39, 21, 22, 24, 23, 42, 23, 43, 40, 41, 44, 45, 46 }, order { 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, double, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 4, bottom 5, below 25, parity any, type tetrahedral }, tetrahedral { center 8, above 3, top 9, bottom 10, below 26, 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 }, conformers { { x { { -33473, 10, -4 }, { -28906, 10, -4 }, { 12179, 10, -4 }, { -6354, 10, -4 }, { -8793, 10, -4 }, { -3098, 10, -3 }, { -267, 10, -4 }, { 20947, 10, -4 }, { 33719, 10, -4 }, { 23815, 10, -4 }, { -17029, 10, -4 }, { -16052, 10, -4 }, { 3909, 10, -3 }, { 39692, 10, -4 }, { -23316, 10, -4 }, { -23848, 10, -4 }, { -15861, 10, -4 }, { -3084, 10, -3 }, { 50842, 10, -4 }, { 51443, 10, -4 }, { -31172, 10, -4 }, { -23185, 10, -4 }, { 57018, 10, -4 }, { -38669, 10, -4 }, { 3092, 10, -4 }, { 15769, 10, -4 }, { 9709, 10, -4 }, { 941, 10, -4 }, { -9384, 10, -4 }, { 31961, 10, -4 }, { 15285, 10, -4 }, { 27052, 10, -4 }, { -24878, 10, -4 }, { -13302, 10, -4 }, { 34623, 10, -4 }, { 35443, 10, -4 }, { -15806, 10, -4 }, { -2422, 10, -3 }, { -10213, 10, -4 }, { -37084, 10, -4 }, { -22864, 10, -4 }, { 5521, 10, -3 }, { 56258, 10, -4 }, { 66175, 10, -4 }, { -47809, 10, -4 }, { -42032, 10, -4 }, { -34786, 10, -4 }, { -29473, 10, -4 }, { -22529, 10, -4 }, { -27932, 10, -4 } }, y { { -48747, 10, -4 }, { -33785, 10, -4 }, { -9691, 10, -4 }, { -24028, 10, -4 }, { -4846, 10, -4 }, { 50661, 10, -4 }, { -1438, 10, -3 }, { -2471, 10, -4 }, { 191, 10, -3 }, { -11083, 10, -4 }, { -31849, 10, -4 }, { 5627, 10, -4 }, { -6073, 10, -4 }, { 13785, 10, -4 }, { -41381, 10, -4 }, { 14015, 10, -4 }, { 8195, 10, -4 }, { 26932, 10, -4 }, { -204, 10, -3 }, { 17819, 10, -4 }, { 24566, 10, -4 }, { 18746, 10, -4 }, { 9905, 10, -4 }, { 38214, 10, -4 }, { -21259, 10, -4 }, { 6637, 10, -4 }, { -3743, 10, -4 }, { -30279, 10, -4 }, { -6131, 10, -4 }, { -6705, 10, -4 }, { -11779, 10, -4 }, { -21202, 10, -4 }, { -25185, 10, -4 }, { -37606, 10, -4 }, { -15513, 10, -4 }, { 20004, 10, -4 }, { -4832, 10, -3 }, { 12317, 10, -4 }, { 2036, 10, -4 }, { 30881, 10, -4 }, { 20473, 10, -4 }, { -8221, 10, -4 }, { 27116, 10, -4 }, { 13039, 10, -4 }, { 39895, 10, -4 }, { 35685, 10, -4 }, { -56986, 10, -4 }, { -39672, 10, -4 }, { 49285, 10, -4 }, { 53223, 10, -4 } }, z { { 411, 10, -4 }, { 17762, 10, -4 }, { 196, 10, -4 }, { 3082, 10, -4 }, { -13853, 10, -4 }, { 8848, 10, -4 }, { -6462, 10, -4 }, { -8923, 10, -4 }, { -2036, 10, -4 }, { -21244, 10, -4 }, { -3003, 10, -4 }, { -8455, 10, -4 }, { 7898, 10, -4 }, { -5848, 10, -4 }, { 7126, 10, -4 }, { -16653, 10, -4 }, { 5392, 10, -4 }, { 253, 10, -3 }, { 1424, 10, -3 }, { 492, 10, -4 }, { -11214, 10, -4 }, { 10832, 10, -4 }, { 10535, 10, -4 }, { 8347, 10, -4 }, { -14287, 10, -4 }, { -12218, 10, -4 }, { 8082, 10, -4 }, { 6505, 10, -4 }, { -23903, 10, -4 }, { -27151, 10, -4 }, { -28065, 10, -4 }, { -18517, 10, -4 }, { -6789, 10, -4 }, { -11565, 10, -4 }, { 10865, 10, -4 }, { -13673, 10, -4 }, { 11085, 10, -4 }, { -27392, 10, -4 }, { 12308, 10, -4 }, { -17793, 10, -4 }, { 21559, 10, -4 }, { 22029, 10, -4 }, { -2397, 10, -4 }, { 15463, 10, -4 }, { 2529, 10, -4 }, { 18473, 10, -4 }, { 5403, 10, -4 }, { 25478, 10, -4 }, { 14376, 10, -4 }, { -534, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0050B57E00000001" }, { 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 { 606914, 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 { 71267, 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 16773221895585831736", "11552529 35 18334851766540766090", "11595378 159 18116728485164619554", "12107183 9 18119232988480692642", "12160290 23 18041861570171938583", "12293681 160 18122591012829287751", "12788726 201 18046073910902896150", "12930653 34 18410006667881779238", "13004483 165 18119810471854662051", "13955234 65 17546176199427542041", "14178342 30 18334577962576483022", "14468879 13 17775281647290866556", "14565420 104 18053389795297538001", "14955137 171 17400929596032329427", "15142526 21 18197219140066698825", "15775530 1 18270133339562381014", "17980427 26 17836353861610136375", "19784866 34 18125716786415753409", "20238998 120 18051693545197819735", "20600515 1 17695370439048796390", "21120745 212 18047490085852633901", "21304303 282 18192683740532968383", "21401589 2 18272931587690115513", "22182313 1 17917445245652100158", "22182937 141 18411698803043390708", "22956985 138 16315550571387227274", "235170 7 14333114261740471956", "23558518 356 18340765944965853135", "23845131 108 18191872219684601745", "283562 15 18189891096846898594", "376196 1 17772179821783386932", "394222 165 17696183708833906003", "474 4 18198337351770955052", "5171179 24 17620174869633466895", "633830 44 17913205365026578141", "7288768 16 18341327777953353437", "79837 15 18336546019248179891", "81228 2 18117298014786606711", "9981440 41 17845355713926414558" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46225, 10, -2 }, { 1035, 10, -2 }, { 598, 10, -2 }, { 156, 10, -2 }, { 1384, 10, -2 }, { 385, 10, -2 }, { 31, 10, -2 }, { -767, 10, -2 }, { -334, 10, -2 }, { -122, 10, -1 }, { -238, 10, -2 }, { 4, 10, -2 }, { 11, 10, -2 }, { 44, 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 { 950731, 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 { 2636, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 70, 35, 57, 44, 56, 34, 21, 24, 61, 17, 45, 36, 53, 29, 12, 18, 65, 60, 20, 72, 54, 19, 67, 41, 51, 13, 69, 46, 37, 23, 38, 27, 42, 30, 25, 43, 50, 71, 5, 11, 52, 15, 16, 26, 48, 22, 63, 31, 33, 6, 32, 49, 28, 39, 9, 47, 64, 66, 10, 68, 58, 2, 59, 3, 62, 40, 14, 8, 4, 7, 55 } } } } }, 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 { "39", "1 -0.68", "11 0.27", "12 0.1", "13 -0.15", "14 -0.15", "15 0.56", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.41", "27 0.36", "28 0.36", "29 0.4", "3 -0.9", "35 0.15", "36 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "47 0.4", "48 0.4", "49 0.36", "5 -0.87", "50 0.36", "6 -0.99", "7 0.91", "8 0.41", "9 -0.14" } }, { 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 1 donor", "1 2 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "6 12 16 17 18 21 22 rings", "6 9 13 14 19 20 23 rings" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }