PC-Compounds ::= { { id { id cid 60193596 }, 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, 69, 70, 71, 72, 73 }, element { s, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 33, 33, 34, 35, 35, 35 }, aid2 { 32, 33, 23, 68, 31, 35, 9, 13, 15, 17, 18, 26, 14, 22, 28, 32, 34, 9, 10, 11, 12, 36, 37, 14, 19, 17, 38, 39, 18, 40, 41, 14, 23, 42, 16, 43, 44, 20, 21, 45, 46, 47, 48, 49, 22, 27, 24, 50, 51, 25, 52, 53, 29, 54, 55, 25, 56, 57, 58, 59, 32, 60, 61, 30, 62, 63, 64, 65, 31, 66, 31, 67, 34, 69, 70, 71, 72, 73 }, order { 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, 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, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 4, top 23, bottom 14, below 42, 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, 69, 70, 71, 72, 73 }, conformers { { x { { -58649, 10, -4 }, { 20734, 10, -4 }, { 56573, 10, -4 }, { 1186, 10, -4 }, { -24944, 10, -4 }, { 34178, 10, -4 }, { -40854, 10, -4 }, { -294, 10, -4 }, { -4203, 10, -4 }, { 1443, 10, -3 }, { -8812, 10, -4 }, { -3188, 10, -4 }, { 16017, 10, -4 }, { 21387, 10, -4 }, { -5172, 10, -4 }, { -18589, 10, -4 }, { -23543, 10, -4 }, { -18162, 10, -4 }, { 23463, 10, -4 }, { -1747, 10, -3 }, { -2554, 10, -3 }, { 3574, 10, -3 }, { 22087, 10, -4 }, { -30796, 10, -4 }, { -35933, 10, -4 }, { -39072, 10, -4 }, { 22489, 10, -4 }, { 44556, 10, -4 }, { 47018, 10, -4 }, { 33684, 10, -4 }, { 45775, 10, -4 }, { -45158, 10, -4 }, { -58882, 10, -4 }, { -48736, 10, -4 }, { 68678, 10, -4 }, { -15095, 10, -4 }, { -657, 10, -4 }, { -4702, 10, -4 }, { -8184, 10, -4 }, { 1633, 10, -4 }, { 1176, 10, -4 }, { 18878, 10, -4 }, { 981, 10, -4 }, { -6264, 10, -4 }, { -25391, 10, -4 }, { -28253, 10, -4 }, { -28601, 10, -4 }, { -22708, 10, -4 }, { -1918, 10, -3 }, { -9281, 10, -4 }, { -1575, 10, -3 }, { -30113, 10, -4 }, { -1846, 10, -3 }, { 32758, 10, -4 }, { 17198, 10, -4 }, { -37933, 10, -4 }, { -29639, 10, -4 }, { -37367, 10, -4 }, { -45632, 10, -4 }, { -4475, 10, -3 }, { -40068, 10, -4 }, { 13152, 10, -4 }, { 5231, 10, -3 }, { 40597, 10, -4 }, { 48656, 10, -4 }, { 56164, 10, -4 }, { 32831, 10, -4 }, { 24563, 10, -4 }, { -66181, 10, -4 }, { -46635, 10, -4 }, { 7619, 10, -3 }, { 72449, 10, -4 }, { 67591, 10, -4 } }, y { { 23958, 10, -4 }, { -45834, 10, -4 }, { 34998, 10, -4 }, { -24273, 10, -4 }, { 16962, 10, -4 }, { -7866, 10, -4 }, { 41282, 10, -4 }, { 605, 10, -4 }, { -14184, 10, -4 }, { 783, 10, -4 }, { 5384, 10, -4 }, { 9844, 10, -4 }, { -24894, 10, -4 }, { -10947, 10, -4 }, { -37267, 10, -4 }, { -37918, 10, -4 }, { 7811, 10, -4 }, { 11741, 10, -4 }, { 11547, 10, -4 }, { -36513, 10, -4 }, { -51413, 10, -4 }, { 5793, 10, -4 }, { -31912, 10, -4 }, { -41823, 10, -4 }, { -51506, 10, -4 }, { 1948, 10, -3 }, { 25634, 10, -4 }, { -17187, 10, -4 }, { 13373, 10, -4 }, { 3334, 10, -3 }, { 27278, 10, -4 }, { 29046, 10, -4 }, { 39326, 10, -4 }, { 47162, 10, -4 }, { 28192, 10, -4 }, { -14946, 10, -4 }, { -16303, 10, -4 }, { 14783, 10, -4 }, { -1818, 10, -4 }, { 5921, 10, -4 }, { 19764, 10, -4 }, { -30401, 10, -4 }, { -45166, 10, -4 }, { -39725, 10, -4 }, { -30188, 10, -4 }, { 12094, 10, -4 }, { -173, 10, -3 }, { 2341, 10, -4 }, { 18892, 10, -4 }, { -42658, 10, -4 }, { -26181, 10, -4 }, { -52668, 10, -4 }, { -5966, 10, -3 }, { -29759, 10, -4 }, { -29033, 10, -4 }, { -33601, 10, -4 }, { -46707, 10, -4 }, { -61592, 10, -4 }, { -48065, 10, -4 }, { 10113, 10, -4 }, { 24408, 10, -4 }, { 30652, 10, -4 }, { -17027, 10, -4 }, { -27289, 10, -4 }, { -14064, 10, -4 }, { 815, 10, -3 }, { 44179, 10, -4 }, { -50175, 10, -4 }, { 41817, 10, -4 }, { 57322, 10, -4 }, { 35848, 10, -4 }, { 22396, 10, -4 }, { 22108, 10, -4 } }, z { { 5827, 10, -4 }, { -13113, 10, -4 }, { 8889, 10, -4 }, { -2434, 10, -4 }, { -10553, 10, -4 }, { 2021, 10, -4 }, { -1348, 10, -4 }, { -7769, 10, -4 }, { -11793, 10, -4 }, { -3875, 10, -4 }, { 4302, 10, -4 }, { -19856, 10, -4 }, { -2714, 10, -4 }, { -1602, 10, -4 }, { -4364, 10, -4 }, { 2718, 10, -4 }, { 834, 10, -4 }, { -22477, 10, -4 }, { -1014, 10, -4 }, { 17865, 10, -4 }, { 1207, 10, -4 }, { 2476, 10, -4 }, { -14964, 10, -4 }, { 23045, 10, -4 }, { 12376, 10, -4 }, { -13386, 10, -4 }, { -824, 10, -4 }, { 5908, 10, -4 }, { 585, 10, -3 }, { 254, 10, -3 }, { 5789, 10, -4 }, { -3479, 10, -4 }, { 13438, 10, -4 }, { 8352, 10, -4 }, { 1213, 10, -3 }, { -12344, 10, -4 }, { -21967, 10, -4 }, { 8238, 10, -4 }, { 12559, 10, -4 }, { -28904, 10, -4 }, { -18284, 10, -4 }, { 6347, 10, -4 }, { 116, 10, -4 }, { -15004, 10, -4 }, { -1085, 10, -4 }, { 9762, 10, -4 }, { -1087, 10, -4 }, { -2584, 10, -3 }, { -30737, 10, -4 }, { 21807, 10, -4 }, { 2104, 10, -3 }, { -8656, 10, -4 }, { 2696, 10, -4 }, { -16102, 10, -4 }, { -24324, 10, -4 }, { 24325, 10, -4 }, { 32773, 10, -4 }, { 16383, 10, -4 }, { 8603, 10, -4 }, { -14141, 10, -4 }, { -23159, 10, -4 }, { -3174, 10, -4 }, { -1796, 10, -4 }, { 6947, 10, -4 }, { 15553, 10, -4 }, { 8354, 10, -4 }, { 2596, 10, -4 }, { -20925, 10, -4 }, { 21006, 10, -4 }, { 11407, 10, -4 }, { 14337, 10, -4 }, { 3635, 10, -4 }, { 21174, 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 "03967B3C00000001" }, { 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 { 864474, 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 { 66148, 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 { "10411042 1 17405990648481893358", "10675989 125 18053943944198558769", "12422481 6 18193004935103728378", "12788726 201 18123725790095972391", "13140716 1 18337098026342732362", "13540713 4 18271536385650986910", "13692114 37 18335427842447019891", "15081414 286 17838608968891777356", "15142526 21 18339638924272836801", "15347590 135 18343312457726651001", "15439362 3 18270399378716409124", "15775530 1 18337965549011332006", "16993438 75 18337953518733498361", "23845131 108 18408599232704633741", "24771293 8 17770191914036370754", "3178227 256 17831587470087937923", "350125 39 17832699450786437492", "4058900 60 18339086960376584968", "4408954 87 18340506517021532987", "6009941 240 16808670339365055495", "653340 110 18337675346555106323", "6697151 62 16894249311379940909", "79837 15 18408602587158539825", "86090 222 17247551100708285595", "9658208 31 18337405863110976252", "9777508 108 18409453600383770731", "9896288 288 18265610069332272002" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69247, 10, -2 }, { 1224, 10, -2 }, { 878, 10, -2 }, { 162, 10, -2 }, { 306, 10, -2 }, { 699, 10, -2 }, { 17, 10, -2 }, { -1829, 10, -2 }, { -599, 10, -2 }, { -984, 10, -2 }, { -306, 10, -2 }, { -98, 10, -2 }, { 63, 10, -2 }, { 29, 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 { 1485064, 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 { 3899, 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, 10, 16, 17, 15, 24, 33, 4, 29, 34, 12, 32, 20, 6, 30, 3, 25, 35, 28, 9, 27, 26, 11, 18, 2, 22, 31, 13, 5, 7, 19, 14, 21, 8, 36, 23 } } } } }, 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 { "33", "1 -0.08", "10 -0.18", "13 0.45", "14 -0.33", "15 0.27", "17 0.27", "18 0.27", "2 -0.68", "22 -0.15", "23 0.28", "26 0.45", "27 -0.15", "28 0.26", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.2", "33 -0.11", "34 0.08", "35 0.28", "4 -0.81", "5 -0.81", "6 0.05", "62 0.15", "66 0.15", "67 0.15", "68 0.4", "69 0.15", "7 -0.57", "70 0.15", "8 0.18", "9 0.27" } }, { 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 { 86, 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 { "13", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 cation", "1 7 acceptor", "5 1 7 32 33 34 rings", "5 16 20 21 24 25 rings", "5 6 10 14 19 22 rings", "6 19 22 27 29 30 31 rings", "6 4 8 9 10 13 14 rings", "6 5 8 11 12 17 18 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }