PC-Compounds ::= { { id { id cid 71204031 }, 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 }, element { f, f, f, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 17, 17, 18, 19, 19, 20, 21, 21, 22, 24, 24, 25, 25, 26 }, aid2 { 16, 16, 16, 9, 14, 28, 14, 20, 20, 22, 23, 26, 23, 41, 42, 10, 12, 27, 11, 13, 15, 16, 29, 30, 31, 17, 32, 19, 18, 33, 18, 34, 35, 22, 36, 21, 23, 24, 37, 25, 38, 26, 39, 40 }, order { single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 12, bottom 10, below 27, 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 }, conformers { { x { { 247, 10, -2 }, { 9652, 10, -4 }, { 30306, 10, -4 }, { 10923, 10, -4 }, { -8414, 10, -4 }, { -28778, 10, -4 }, { -3032, 10, -3 }, { -12972, 10, -4 }, { 18928, 10, -4 }, { 23449, 10, -4 }, { 25147, 10, -4 }, { 30446, 10, -4 }, { 25982, 10, -4 }, { -2398, 10, -4 }, { 29377, 10, -4 }, { 22497, 10, -4 }, { 30212, 10, -4 }, { 3191, 10, -3 }, { -8819, 10, -4 }, { -21418, 10, -4 }, { -28179, 10, -4 }, { -22138, 10, -4 }, { -24184, 10, -4 }, { -39181, 10, -4 }, { -45757, 10, -4 }, { -40974, 10, -4 }, { 12622, 10, -4 }, { 15776, 10, -4 }, { 26566, 10, -4 }, { 36833, 10, -4 }, { 36857, 10, -4 }, { 24997, 10, -4 }, { 30767, 10, -4 }, { 32232, 10, -4 }, { 35213, 10, -4 }, { -3896, 10, -4 }, { -28016, 10, -4 }, { -42761, 10, -4 }, { -54347, 10, -4 }, { -45749, 10, -4 }, { -5529, 10, -4 }, { -10399, 10, -4 } }, y { { 3046, 10, -3 }, { 15991, 10, -4 }, { 13309, 10, -4 }, { -23576, 10, -4 }, { -10691, 10, -4 }, { -21554, 10, -4 }, { 24505, 10, -4 }, { 10671, 10, -4 }, { -11997, 10, -4 }, { -4513, 10, -4 }, { 9326, 10, -4 }, { -16683, 10, -4 }, { -11568, 10, -4 }, { -22767, 10, -4 }, { 16113, 10, -4 }, { 17093, 10, -4 }, { -4782, 10, -4 }, { 9059, 10, -4 }, { -34523, 10, -4 }, { -10811, 10, -4 }, { 1897, 10, -4 }, { -33298, 10, -4 }, { 1246, 10, -3 }, { 3816, 10, -4 }, { 16068, 10, -4 }, { 25998, 10, -4 }, { -5738, 10, -4 }, { -32295, 10, -4 }, { -21695, 10, -4 }, { -8429, 10, -4 }, { -23871, 10, -4 }, { -22368, 10, -4 }, { 26888, 10, -4 }, { -10276, 10, -4 }, { 1434, 10, -3 }, { -44169, 10, -4 }, { -41988, 10, -4 }, { -4091, 10, -4 }, { 17794, 10, -4 }, { 35734, 10, -4 }, { 4499, 10, -4 }, { 18593, 10, -4 } }, z { { 9671, 10, -4 }, { 15751, 10, -4 }, { 21802, 10, -4 }, { 684, 10, -3 }, { 3402, 10, -4 }, { -3532, 10, -4 }, { -8446, 10, -4 }, { -16675, 10, -4 }, { 10561, 10, -4 }, { -1547, 10, -4 }, { -1212, 10, -4 }, { 19565, 10, -4 }, { -13311, 10, -4 }, { 3368, 10, -4 }, { -12641, 10, -4 }, { 11265, 10, -4 }, { -2474, 10, -3 }, { -24405, 10, -4 }, { 49, 10, -4 }, { -97, 10, -4 }, { -151, 10, -4 }, { -3352, 10, -4 }, { -8177, 10, -4 }, { 8134, 10, -4 }, { 8138, 10, -4 }, { -26, 10, -3 }, { 16934, 10, -4 }, { 4987, 10, -4 }, { 28504, 10, -4 }, { 228, 10, -2 }, { 14319, 10, -4 }, { -13918, 10, -4 }, { -12619, 10, -4 }, { -33889, 10, -4 }, { -33302, 10, -4 }, { 61, 10, -4 }, { -6108, 10, -4 }, { 14684, 10, -4 }, { 14518, 10, -4 }, { -628, 10, -4 }, { -13672, 10, -4 }, { -2244, 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 "043E7CBF00000001" }, { 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 { 867878, 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 { 45814, 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 18264791894793886197", "10498660 4 18189055468046082111", "10764073 3 18126540377192177898", "11640471 11 16518491663168486710", "12156800 1 11755749157695935126", "12173636 292 18411976979806978087", "12422481 6 17606929882150681776", "12596599 1 17560795499055877829", "12633257 1 18338778066570769528", "12788726 201 17829618610050504543", "128993 33 18260835894700891293", "13140716 1 18336818719749383235", "13224815 77 17894346709243344359", "13965767 371 18116134602492430368", "14081887 123 18124306370621059815", "14178342 30 18264762345139288584", "14251757 17 18059870466485052712", "14386348 128 18407761430344858429", "14848160 33 10375285805191231221", "14955137 171 18119809097391463130", "150020 26 17899407585088098467", "151778 21 18191318086945819021", "15238133 3 18124318194523841369", "15664445 248 17546447142727951335", "18981168 100 18337093636105141871", "20465049 17 18193020143603756031", "20600515 1 18058152943903201602", "20905425 154 18053934327956037434", "21864079 5 18334020475462389295", "23557571 272 18051975023905274759", "2637199 183 17824287958540944630", "3052486 1 18043811107234980780", "350125 39 18408597059298357187", "3797600 57 16010744833775468818", "5048184 11 18334866025653094189", "5252454 2 18334867103658159053", "57091435 65 17676491610009648868", "57527585 21 17626939030370190685", "633830 44 17845653647471049969", "7097593 13 17460865199170594427", "7288768 16 15073168230798556884", "7399639 24 17484802967344809214", "7808743 9 18262815084503709668", "81228 2 18118122713110964751" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48834, 10, -2 }, { 768, 10, -2 }, { 38, 10, -1 }, { 194, 10, -2 }, { 486, 10, -2 }, { 172, 10, -2 }, { -18, 10, -2 }, { -441, 10, -2 }, { -28, 10, -2 }, { 161, 10, -2 }, { 3, 10, -1 }, { -266, 10, -2 }, { -62, 10, -2 }, { -29, 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 { 1069104, 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 { 264, 10, 0 } } } } }, 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, 18, 77, 54, 97, 6, 3, 29, 24, 84, 93, 92, 72, 107, 73, 32, 36, 86, 13, 65, 102, 26, 10, 91, 61, 39, 40, 23, 56, 64, 48, 69, 14, 103, 31, 98, 76, 96, 4, 108, 51, 46, 20, 59, 27, 89, 25, 105, 19, 9, 35, 21, 16, 101, 52, 8, 63, 47, 99, 11, 94, 75, 60, 22, 28, 87, 109, 7, 71, 42, 81, 15, 58, 66, 12, 78, 83, 88, 106, 82, 49, 100, 95, 38, 104, 55, 67, 17, 70, 50, 68, 37, 62, 53, 2, 41, 34, 85, 90, 45, 57, 43, 5, 44, 33, 80, 30, 74, 79 } } } } }, 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 -0.14", "11 -0.14", "13 -0.15", "14 0.41", "15 -0.15", "16 1.16", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.62", "22 0.16", "23 0.41", "24 -0.15", "25 -0.15", "26 0.16", "28 0.4", "3 -0.34", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.87", "40 0.15", "41 0.4", "42 0.4", "5 -0.62", "6 -0.62", "7 -0.62", "8 -0.9", "9 0.51" } }, { 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 { 5, 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 { "9", "1 4 donor", "1 7 acceptor", "1 8 cation", "1 8 donor", "3 4 5 14 cation", "3 5 6 20 cation", "6 10 11 13 15 17 18 rings", "6 5 6 14 19 20 22 rings", "6 7 21 23 24 25 26 rings" } } }, count { heavy-atom 26, 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 12 } } }