PC-Compounds ::= { { id { id cid 72678347 }, 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 }, element { o, o, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 35 }, aid2 { 15, 50, 16, 19, 34, 35, 10, 12, 17, 13, 14, 19, 16, 22, 49, 24, 25, 26, 10, 11, 13, 36, 14, 37, 12, 15, 38, 16, 39, 40, 41, 18, 42, 43, 44, 45, 46, 21, 47, 20, 21, 23, 48, 24, 51, 52, 30, 31, 53, 54, 27, 55, 56, 28, 57, 58, 29, 59, 60, 29, 61, 62, 63, 64, 32, 65, 33, 66, 34, 67, 34, 68, 69, 70, 71 }, order { single, single, 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, double, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 13, below 36, parity any, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 14, below 37, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 12, bottom 15, below 38, parity any, type tetrahedral }, tetrahedral { center 12, above 5, top 11, bottom 16, below 39, parity any, 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 }, conformers { { x { { -30559, 10, -4 }, { -22579, 10, -4 }, { 36871, 10, -4 }, { 83323, 10, -4 }, { -8484, 10, -4 }, { 20783, 10, -4 }, { -40786, 10, -4 }, { -67337, 10, -4 }, { 268, 10, -4 }, { 3341, 10, -4 }, { -11238, 10, -4 }, { -1902, 10, -3 }, { 13189, 10, -4 }, { 15549, 10, -4 }, { -19532, 10, -4 }, { -27409, 10, -4 }, { -12826, 10, -4 }, { 21129, 10, -4 }, { 32033, 10, -4 }, { 38309, 10, -4 }, { 32792, 10, -4 }, { -51014, 10, -4 }, { 50096, 10, -4 }, { -56949, 10, -4 }, { -76375, 10, -4 }, { -61296, 10, -4 }, { -87591, 10, -4 }, { -72021, 10, -4 }, { -82007, 10, -4 }, { 49356, 10, -4 }, { 62002, 10, -4 }, { 6052, 10, -3 }, { 73168, 10, -4 }, { 72427, 10, -4 }, { 81866, 10, -4 }, { -3005, 10, -4 }, { 574, 10, -3 }, { -7455, 10, -4 }, { -24889, 10, -4 }, { 11739, 10, -4 }, { 1908, 10, -3 }, { -13579, 10, -4 }, { -23355, 10, -4 }, { -21327, 10, -4 }, { -15761, 10, -4 }, { -4801, 10, -4 }, { 17174, 10, -4 }, { 36902, 10, -4 }, { -43769, 10, -4 }, { -35697, 10, -4 }, { -5872, 10, -3 }, { -46507, 10, -4 }, { -49158, 10, -4 }, { -61254, 10, -4 }, { -70849, 10, -4 }, { -80997, 10, -4 }, { -5482, 10, -3 }, { -55076, 10, -4 }, { -93997, 10, -4 }, { -93917, 10, -4 }, { -67299, 10, -4 }, { -77326, 10, -4 }, { -90159, 10, -4 }, { -77042, 10, -4 }, { 40146, 10, -4 }, { 62777, 10, -4 }, { 59248, 10, -4 }, { 8242, 10, -3 }, { 79741, 10, -4 }, { 74444, 10, -4 }, { 91488, 10, -4 } }, y { { 13637, 10, -4 }, { -2217, 10, -4 }, { 949, 10, -3 }, { -29769, 10, -4 }, { 21794, 10, -4 }, { 1792, 10, -3 }, { 12267, 10, -4 }, { -12931, 10, -4 }, { 29245, 10, -4 }, { 28076, 10, -4 }, { 19395, 10, -4 }, { 21049, 10, -4 }, { 25656, 10, -4 }, { 19256, 10, -4 }, { 2252, 10, -3 }, { 9053, 10, -4 }, { 28712, 10, -4 }, { 12922, 10, -4 }, { 10412, 10, -4 }, { 3237, 10, -4 }, { 4716, 10, -4 }, { 2434, 10, -4 }, { -541, 10, -3 }, { -308, 10, -3 }, { -14527, 10, -4 }, { -25769, 10, -4 }, { -24436, 10, -4 }, { -36046, 10, -4 }, { -37907, 10, -4 }, { -18969, 10, -4 }, { -39, 10, -4 }, { -27154, 10, -4 }, { -8224, 10, -4 }, { -21782, 10, -4 }, { -43532, 10, -4 }, { 39399, 10, -4 }, { 37992, 10, -4 }, { 9107, 10, -4 }, { 30326, 10, -4 }, { 19902, 10, -4 }, { 3459, 10, -3 }, { 21198, 10, -4 }, { 3278, 10, -3 }, { 2356, 10, -3 }, { 39079, 10, -4 }, { 28801, 10, -4 }, { 13721, 10, -4 }, { -224, 10, -4 }, { 21931, 10, -4 }, { 15822, 10, -4 }, { 7422, 10, -4 }, { -5394, 10, -4 }, { -7243, 10, -4 }, { 5417, 10, -4 }, { -17891, 10, -4 }, { -4895, 10, -4 }, { -24645, 10, -4 }, { -29739, 10, -4 }, { -20344, 10, -4 }, { -25798, 10, -4 }, { -45647, 10, -4 }, { -32773, 10, -4 }, { -44493, 10, -4 }, { -42789, 10, -4 }, { -23351, 10, -4 }, { 10517, 10, -4 }, { -37591, 10, -4 }, { -3981, 10, -4 }, { -44788, 10, -4 }, { -48515, 10, -4 }, { -48388, 10, -4 } }, z { { -22656, 10, -4 }, { 6912, 10, -4 }, { -19529, 10, -4 }, { -3398, 10, -4 }, { 13406, 10, -4 }, { -5196, 10, -4 }, { 7737, 10, -4 }, { 598, 10, -4 }, { -7731, 10, -4 }, { 7325, 10, -4 }, { -9842, 10, -4 }, { 3185, 10, -4 }, { -14948, 10, -4 }, { 7491, 10, -4 }, { -22228, 10, -4 }, { 6188, 10, -4 }, { 2549, 10, -3 }, { 17864, 10, -4 }, { -8261, 10, -4 }, { 3464, 10, -4 }, { 15661, 10, -4 }, { 10479, 10, -4 }, { 1651, 10, -4 }, { -2401, 10, -4 }, { -1088, 10, -3 }, { 4429, 10, -4 }, { -7734, 10, -4 }, { 8078, 10, -4 }, { -3287, 10, -4 }, { 4845, 10, -4 }, { -3243, 10, -4 }, { 3146, 10, -4 }, { -4942, 10, -4 }, { -1748, 10, -4 }, { 74, 10, -4 }, { -10312, 10, -4 }, { 11371, 10, -4 }, { -1073, 10, -3 }, { 2896, 10, -4 }, { -24143, 10, -4 }, { -17314, 10, -4 }, { -31317, 10, -4 }, { -22012, 10, -4 }, { 30089, 10, -4 }, { 23486, 10, -4 }, { 32947, 10, -4 }, { 2792, 10, -3 }, { 24421, 10, -4 }, { 6819, 10, -4 }, { -30616, 10, -4 }, { 16463, 10, -4 }, { 16649, 10, -4 }, { -8925, 10, -4 }, { -7876, 10, -4 }, { -19753, 10, -4 }, { -13368, 10, -4 }, { 13182, 10, -4 }, { -3706, 10, -4 }, { 182, 10, -4 }, { -16578, 10, -4 }, { 10447, 10, -4 }, { 17111, 10, -4 }, { -95, 10, -4 }, { -11762, 10, -4 }, { 862, 10, -3 }, { -5734, 10, -4 }, { 5811, 10, -4 }, { -8745, 10, -4 }, { 10745, 10, -4 }, { -6254, 10, -4 }, { -1859, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454FBCB00000001" }, { 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 { 905889, 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 { 66443, 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 { "10280341 67 10881687965769725606", "11421887 103 9295283906954210162", "11497681 19 18409733937710976108", "117089 54 18408609158152956907", "12013929 112 17968079925697572903", "12013929 27 18262242106450739158", "12120059 9 18265310894188543194", "12895837 130 8285901476499023904", "13782708 43 18411138030353486897", "14068700 675 18413393124433761072", "14359421 15 17968088703561648107", "14664723 55 11747203642172466235", "14931854 50 16153708700180977680", "15152005 304 18341907285027689887", "15152005 77 18130783439218575863", "15183329 4 17604701301125363629", "15198563 99 16877939391499269045", "15510800 12 18410564102532248331", "16993427 108 18202281411891199139", "16994733 274 7997973453677013069", "19246450 95 17060063597705417465", "19301676 85 18187368761354407163", "19841028 212 18409445903401625394", "2026 5 18340203094551449439", "20691028 202 9943225031850448502", "20775438 99 17680430240684887880", "208703 8 18410288112271167399", "21033648 29 11599715204015188916", "21781055 127 12031493399738574754", "23569943 247 18342180016637513147", "25025965 108 17752198389184363466", "255183 451 18187081784228729965", "2838139 119 8141788470482929512", "3504750 166 18411423882915040529", "3918712 181 9799150530179661879", "406291 66 18343582962718414291", "439807 62 18410013260618960183", "474113 269 18130778006864836279", "4760202 70 18336277812422654580", "5104073 3 15266189554739671440", "5372103 7 8070032181307121999", "5718773 13 18412263938939791955", "636775 72 9511163149548286370", "96874 4 18411139129870486859", "9896288 288 17487627316385064809" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67688, 10, -2 }, { 2585, 10, -2 }, { 506, 10, -2 }, { 171, 10, -2 }, { 1179, 10, -2 }, { 379, 10, -2 }, { -8, 10, -2 }, { 4533, 10, -2 }, { -346, 10, -2 }, { 32, 10, -2 }, { 12, 10, -2 }, { 74, 10, -2 }, { -161, 10, -2 }, { -19, 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 { 1452507, 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 { 3767, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 94, 63, 71, 88, 83, 61, 80, 49, 17, 95, 27, 15, 91, 38, 65, 89, 13, 86, 37, 93, 74, 4, 85, 18, 77, 52, 54, 22, 64, 6, 51, 92, 19, 43, 39, 55, 66, 78, 57, 3, 84, 76, 36, 45, 82, 46, 90, 12, 35, 50, 14, 60, 8, 28, 56, 67, 79, 11, 21, 69, 75, 73, 72, 23, 16, 58, 59, 26, 81, 30, 20, 5, 87, 10, 70, 34, 40, 7, 25, 53, 29, 9, 47, 41, 62, 48, 33, 31, 32, 44, 24, 68, 2, 42 } } } } }, 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 { "38", "1 -0.68", "10 0.41", "12 0.33", "13 0.3", "14 -0.03", "15 0.28", "16 0.57", "17 0.27", "18 -0.15", "19 0.62", "2 -0.57", "20 -0.01", "21 -0.15", "22 0.3", "23 0.03", "24 0.27", "25 0.27", "26 0.27", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.08", "35 0.28", "4 -0.36", "47 0.15", "48 0.15", "49 0.37", "5 -0.81", "50 0.4", "6 -0.47", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.73", "8 -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 { 1, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "1 8 cation", "5 5 9 10 11 12 rings", "5 6 9 10 13 14 rings", "6 23 30 31 32 33 34 rings", "6 6 14 18 19 20 21 rings", "6 8 25 26 27 28 29 rings" } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }