PC-Compounds ::= { { id { id cid 2206637 }, 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 }, element { s, s, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 16, 20, 20, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 14, 15, 19, 17, 22, 18, 24, 17, 18, 20, 26, 21, 14, 19, 30, 11, 19, 31, 21, 32, 13, 15, 16, 14, 17, 18, 27, 28, 29, 21, 23, 33, 34, 35, 25, 36, 37, 38, 39, 26, 40, 41 }, order { single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -29805, 10, -4 }, { 16739, 10, -4 }, { -3611, 10, -4 }, { -55458, 10, -4 }, { -433, 10, -3 }, { -57912, 10, -4 }, { 52999, 10, -4 }, { 27305, 10, -4 }, { -5809, 10, -4 }, { 1279, 10, -3 }, { 26355, 10, -4 }, { -30762, 10, -4 }, { -18226, 10, -4 }, { -16421, 10, -4 }, { -3806, 10, -3 }, { -35414, 10, -4 }, { -8337, 10, -4 }, { -50972, 10, -4 }, { 7609, 10, -4 }, { 47531, 10, -4 }, { 33065, 10, -4 }, { 6246, 10, -4 }, { 5718, 10, -3 }, { -68349, 10, -4 }, { 6936, 10, -3 }, { 66286, 10, -4 }, { -29004, 10, -4 }, { -45461, 10, -4 }, { -35656, 10, -4 }, { -855, 10, -3 }, { 7113, 10, -4 }, { 30799, 10, -4 }, { 9161, 10, -4 }, { 15088, 10, -4 }, { 2037, 10, -4 }, { 55673, 10, -4 }, { -76048, 10, -4 }, { -68424, 10, -4 }, { -70363, 10, -4 }, { 79154, 10, -4 }, { 72102, 10, -4 } }, y { { -14648, 10, -4 }, { -9026, 10, -4 }, { 22815, 10, -4 }, { -18347, 10, -4 }, { 23367, 10, -4 }, { 2447, 10, -4 }, { 3643, 10, -4 }, { -17709, 10, -4 }, { -961, 10, -3 }, { -1976, 10, -4 }, { -248, 10, -4 }, { 9106, 10, -4 }, { 8081, 10, -4 }, { -4312, 10, -4 }, { -2545, 10, -4 }, { 21296, 10, -4 }, { 18538, 10, -4 }, { -5546, 10, -4 }, { -6402, 10, -4 }, { -6384, 10, -4 }, { -8713, 10, -4 }, { 33202, 10, -4 }, { -12674, 10, -4 }, { -22024, 10, -4 }, { -6088, 10, -4 }, { 3757, 10, -4 }, { 29964, 10, -4 }, { 24135, 10, -4 }, { 19574, 10, -4 }, { -16816, 10, -4 }, { -986, 10, -4 }, { 7237, 10, -4 }, { 35274, 10, -4 }, { 29962, 10, -4 }, { 42302, 10, -4 }, { -20972, 10, -4 }, { -15533, 10, -4 }, { -21456, 10, -4 }, { -32338, 10, -4 }, { -8246, 10, -4 }, { 11272, 10, -4 } }, z { { 7183, 10, -4 }, { 30784, 10, -4 }, { -7191, 10, -4 }, { -4256, 10, -4 }, { 15717, 10, -4 }, { -13594, 10, -4 }, { 432, 10, -4 }, { -11856, 10, -4 }, { 17271, 10, -4 }, { 4855, 10, -4 }, { 3019, 10, -4 }, { -2558, 10, -4 }, { 4136, 10, -4 }, { 9873, 10, -4 }, { -1683, 10, -4 }, { -9644, 10, -4 }, { 5027, 10, -4 }, { -6995, 10, -4 }, { 16826, 10, -4 }, { -6928, 10, -4 }, { -5706, 10, -4 }, { -7036, 10, -4 }, { -14447, 10, -4 }, { -9292, 10, -4 }, { -1152, 10, -3 }, { -2419, 10, -4 }, { -7797, 10, -4 }, { -6334, 10, -4 }, { -20456, 10, -4 }, { 23898, 10, -4 }, { -3492, 10, -4 }, { 8234, 10, -4 }, { -17366, 10, -4 }, { -1469, 10, -4 }, { -2663, 10, -4 }, { -21206, 10, -4 }, { -5023, 10, -4 }, { -20216, 10, -4 }, { -6282, 10, -4 }, { -15539, 10, -4 }, { 2716, 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 "0021ABAD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 635402, 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 { 52298, 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 { "10319926 262 9367339375161109033", "12293681 160 17822010891334618768", "12788726 201 18118118065709054369", "13540713 4 17535193568566665361", "13540713 5 17533762828866044369", "13673619 4 17060618901772968219", "13690498 29 18334286596722359895", "13782708 43 17632854209479731230", "14251764 30 17346596378615359814", "14767858 380 17676482861076922691", "14790565 3 17472699122704025093", "14931854 50 17822006493161402823", "15183329 4 17313386691483502978", "17492 54 17458338641818974315", "19784866 240 17917997217700669683", "20567600 254 8214151724780385787", "20871999 31 18336263457940220249", "21267235 1 18335702797874592475", "21298829 104 16298382422862484359", "21344244 246 18121501516369205581", "21637258 2 16988838376096546719", "22224240 67 9871752382118884791", "22393880 68 18187071858933555973", "23402539 116 18113905944632370902", "23559900 14 18340481265953861241", "2838139 119 14418130733839812751", "3009799 131 18259984881238199236", "351380 3 15051730876355794838", "465052 167 14764341695492563221", "484989 97 17678467583124750715", "999808 66 17060342950488755959" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49261, 10, -2 }, { 1594, 10, -2 }, { 253, 10, -2 }, { 185, 10, -2 }, { 891, 10, -2 }, { 204, 10, -2 }, { 129, 10, -2 }, { -753, 10, -2 }, { -1103, 10, -2 }, { -216, 10, -2 }, { -22, 10, -2 }, { 88, 10, -2 }, { -78, 10, -2 }, { -2, 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 { 101779, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2852, 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, 83, 110, 94, 107, 95, 111, 61, 59, 75, 96, 47, 76, 85, 55, 24, 113, 82, 80, 77, 32, 40, 21, 35, 84, 50, 92, 91, 63, 70, 42, 106, 88, 81, 58, 69, 115, 97, 93, 52, 73, 114, 37, 105, 11, 101, 71, 44, 41, 100, 25, 43, 51, 45, 53, 18, 33, 108, 89, 48, 15, 29, 14, 74, 68, 99, 60, 62, 98, 102, 28, 22, 8, 112, 31, 65, 79, 46, 38, 27, 66, 20, 19, 103, 30, 36, 6, 23, 86, 26, 109, 90, 56, 87, 39, 34, 64, 9, 54, 7, 49, 16, 104, 78, 10, 4, 67, 57, 12, 13, 2, 3, 72, 17, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 -0.43", "11 -0.43", "12 -0.18", "13 -0.09", "14 0.1", "15 -0.05", "16 0.18", "17 0.81", "18 0.81", "19 0.5", "2 -0.38", "20 0.05", "21 0.71", "22 0.28", "23 -0.15", "24 0.28", "25 -0.15", "26 -0.01", "3 -0.43", "30 0.37", "31 0.37", "32 0.37", "36 0.15", "4 -0.43", "40 0.15", "41 0.15", "5 -0.57", "6 -0.57", "7 -0.28", "8 -0.57", "9 -0.49" } }, { 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 { "10", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 1 12 13 14 15 rings", "5 7 20 23 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }