PC-Compounds ::= { { id { id cid 16950 }, 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 }, element { o, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 18, 36, 18, 19, 37, 19, 20, 38, 20, 15, 17, 31, 14, 17, 13, 32, 33, 17, 34, 35, 12, 13, 21, 22, 14, 23, 24, 18, 25, 26, 27, 16, 19, 28, 20, 29, 30 }, order { single, single, double, single, single, double, single, single, double, 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 13, above 9, top 11, bottom 18, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 7, top 16, bottom 19, below 28, 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 }, conformers { { x { { -30851, 10, -4 }, { -49938, 10, -4 }, { 21058, 10, -4 }, { 19971, 10, -4 }, { 48595, 10, -4 }, { 26994, 10, -4 }, { 22015, 10, -4 }, { -1326, 10, -4 }, { -50853, 10, -4 }, { 12874, 10, -4 }, { -26329, 10, -4 }, { -25767, 10, -4 }, { -39277, 10, -4 }, { -13024, 10, -4 }, { 22732, 10, -4 }, { 36153, 10, -4 }, { 10283, 10, -4 }, { -40797, 10, -4 }, { 21089, 10, -4 }, { 36395, 10, -4 }, { -2552, 10, -3 }, { -17731, 10, -4 }, { -26346, 10, -4 }, { -34301, 10, -4 }, { -39581, 10, -4 }, { -12518, 10, -4 }, { -13495, 10, -4 }, { 1446, 10, -3 }, { 38338, 10, -4 }, { 44322, 10, -4 }, { 30711, 10, -4 }, { -59386, 10, -4 }, { -5036, 10, -3 }, { 5498, 10, -4 }, { 22369, 10, -4 }, { -31928, 10, -4 }, { 20031, 10, -4 }, { 48836, 10, -4 } }, y { { 22611, 10, -4 }, { 12983, 10, -4 }, { 22255, 10, -4 }, { 1936, 10, -4 }, { 10318, 10, -4 }, { 3678, 10, -4 }, { -1106, 10, -3 }, { -12694, 10, -4 }, { -4895, 10, -4 }, { -31932, 10, -4 }, { -4231, 10, -4 }, { -13112, 10, -4 }, { 4007, 10, -4 }, { -21473, 10, -4 }, { 3351, 10, -4 }, { 7698, 10, -4 }, { -18397, 10, -4 }, { 1336, 10, -3 }, { 8672, 10, -4 }, { 6926, 10, -4 }, { -10517, 10, -4 }, { 2575, 10, -4 }, { -69, 10, -2 }, { -1998, 10, -3 }, { 9956, 10, -4 }, { -27964, 10, -4 }, { -27789, 10, -4 }, { 737, 10, -3 }, { 18129, 10, -4 }, { 1502, 10, -4 }, { -16075, 10, -4 }, { 502, 10, -4 }, { -11485, 10, -4 }, { -38875, 10, -4 }, { -35416, 10, -4 }, { 28698, 10, -4 }, { 2591, 10, -3 }, { 983, 10, -3 } }, z { { -847, 10, -4 }, { -8451, 10, -4 }, { -18176, 10, -4 }, { -28323, 10, -4 }, { 21856, 10, -4 }, { 24037, 10, -4 }, { -452, 10, -3 }, { -2871, 10, -4 }, { 11156, 10, -4 }, { -4513, 10, -4 }, { 10854, 10, -4 }, { -1662, 10, -4 }, { 1154, 10, -3 }, { -2291, 10, -4 }, { -4114, 10, -4 }, { 18, 10, -2 }, { -3898, 10, -4 }, { -316, 10, -4 }, { -1818, 10, -3 }, { 16919, 10, -4 }, { 19814, 10, -4 }, { 1098, 10, -3 }, { -1068, 10, -3 }, { -1902, 10, -4 }, { 20731, 10, -4 }, { 6535, 10, -4 }, { -11245, 10, -4 }, { 1867, 10, -4 }, { -771, 10, -4 }, { -2096, 10, -4 }, { -6125, 10, -4 }, { 12571, 10, -4 }, { 18918, 10, -4 }, { -4168, 10, -4 }, { -5287, 10, -4 }, { -8463, 10, -4 }, { -27221, 10, -4 }, { 31651, 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 "0000423600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 278898, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 71279, 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 { "11543360 7 15195566801631823827", "11725454 13 17274248569611331514", "12596602 18 17385723637971849472", "12633257 1 16950281801876877043", "12670546 177 16128648661483661329", "12788726 201 17394743112402079554", "13103583 49 16732975406021251056", "14123255 352 18130776910751370448", "14178342 30 18335980986173251898", "14251740 57 11603409545888816569", "14251764 30 15792561956060806530", "14252887 29 11891337581790667374", "18186145 218 17988659475189484599", "193927 3 10953457410245399443", "19752476 56 17203337654120366929", "21864079 5 18116729584406930085", "22749437 52 18335989675234502381", "23557571 272 17701831087847961263", "23559900 14 18116443531443870547", "2838139 119 16415472792460315728", "7097593 13 17240756298425126226", "7808743 9 18124325058187372964" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35645, 10, -2 }, { 99, 10, -1 }, { 248, 10, -2 }, { 21, 10, -1 }, { 71, 10, -1 }, { 129, 10, -2 }, { -19, 10, -2 }, { -548, 10, -2 }, { 382, 10, -2 }, { 25, 10, -2 }, { -6, 10, -1 }, { -278, 10, -2 }, { -99, 10, -2 }, { 84, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 698215, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2113, 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, 49, 20, 40, 33, 46, 62, 43, 36, 53, 48, 39, 70, 71, 66, 81, 60, 21, 57, 41, 68, 45, 35, 28, 2, 63, 74, 34, 73, 16, 52, 13, 38, 42, 54, 44, 24, 59, 47, 67, 7, 29, 72, 3, 26, 56, 50, 18, 27, 19, 5, 82, 12, 32, 14, 37, 6, 58, 55, 64, 65, 79, 31, 78, 8, 30, 25, 76, 51, 69, 9, 11, 61, 22, 77, 17, 4, 10, 75, 15, 80, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.65", "10 -0.85", "13 0.33", "14 0.25", "15 0.43", "16 0.06", "17 0.55", "18 0.66", "19 0.66", "2 -0.57", "20 0.66", "3 -0.65", "31 0.4", "32 0.36", "33 0.36", "34 0.4", "35 0.4", "36 0.5", "37 0.5", "38 0.5", "4 -0.57", "5 -0.65", "6 -0.57", "7 -0.82", "8 -0.7", "9 -0.99" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 cation", "1 9 donor", "3 1 2 18 anion", "3 3 4 19 anion", "3 5 6 20 anion", "4 7 8 10 17 cation" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }