PC-Compounds ::= { { id { id cid 7309201 }, 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 }, element { o, o, o, o, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 10, 28, 16, 27, 31, 21, 8, 16, 36, 15, 21, 42, 8, 9, 32, 33, 34, 35, 10, 12, 19, 14, 17, 24, 22, 37, 17, 18, 21, 20, 25, 16, 26, 38, 20, 39, 23, 41, 40, 23, 43, 44, 45, 46, 47, 48, 49, 50, 27, 51, 29, 52, 53, 54, 30, 55, 31, 56, 57 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 15, ltop 6, lbottom 16, right 26, rtop 27, rbottom 51, parity same, type planar } }, 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 }, conformers { { x { { -20974, 10, -4 }, { -5792, 10, -4 }, { 36237, 10, -4 }, { -8892, 10, -4 }, { -13368, 10, -4 }, { 11716, 10, -4 }, { -37033, 10, -4 }, { -26788, 10, -4 }, { -37885, 10, -4 }, { -29808, 10, -4 }, { 19899, 10, -4 }, { -46875, 10, -4 }, { 6545, 10, -4 }, { 14383, 10, -4 }, { 9448, 10, -4 }, { -387, 10, -3 }, { 15979, 10, -4 }, { 103, 10, -3 }, { -30725, 10, -4 }, { 4947, 10, -4 }, { 2352, 10, -4 }, { -4779, 10, -3 }, { -39716, 10, -4 }, { 30003, 10, -4 }, { 18419, 10, -4 }, { 18342, 10, -4 }, { 31461, 10, -4 }, { -13114, 10, -4 }, { 40873, 10, -4 }, { 52158, 10, -4 }, { 48838, 10, -4 }, { -34714, 10, -4 }, { -46895, 10, -4 }, { -29477, 10, -4 }, { -26617, 10, -4 }, { -10661, 10, -4 }, { -53205, 10, -4 }, { 20149, 10, -4 }, { -6307, 10, -4 }, { 555, 10, -4 }, { -24767, 10, -4 }, { 20912, 10, -4 }, { -54779, 10, -4 }, { -40426, 10, -4 }, { 38835, 10, -4 }, { 25718, 10, -4 }, { 33443, 10, -4 }, { 16109, 10, -4 }, { 29125, 10, -4 }, { 13103, 10, -4 }, { 15568, 10, -4 }, { -6512, 10, -4 }, { -19335, 10, -4 }, { -6655, 10, -4 }, { 39826, 10, -4 }, { 61538, 10, -4 }, { 54041, 10, -4 } }, y { { -8341, 10, -4 }, { -25907, 10, -4 }, { -13597, 10, -4 }, { 1421, 10, -4 }, { -25781, 10, -4 }, { -592, 10, -3 }, { -24946, 10, -4 }, { -30307, 10, -4 }, { -988, 10, -3 }, { -2304, 10, -4 }, { 34116, 10, -4 }, { -3538, 10, -4 }, { 17786, 10, -4 }, { 44266, 10, -4 }, { -19365, 10, -4 }, { -23939, 10, -4 }, { 20877, 10, -4 }, { 27936, 10, -4 }, { 11614, 10, -4 }, { 41176, 10, -4 }, { 3685, 10, -4 }, { 1038, 10, -3 }, { 17956, 10, -4 }, { 37182, 10, -4 }, { 58514, 10, -4 }, { -28908, 10, -4 }, { -26241, 10, -4 }, { 165, 10, -4 }, { -35429, 10, -4 }, { -27951, 10, -4 }, { -14724, 10, -4 }, { -28562, 10, -4 }, { -29134, 10, -4 }, { -27403, 10, -4 }, { -41253, 10, -4 }, { -24633, 10, -4 }, { -9321, 10, -4 }, { 13216, 10, -4 }, { 2572, 10, -3 }, { 4896, 10, -3 }, { 18145, 10, -4 }, { -3084, 10, -4 }, { 1532, 10, -3 }, { 28794, 10, -4 }, { 41948, 10, -4 }, { 43761, 10, -4 }, { 28119, 10, -4 }, { 61831, 10, -4 }, { 59781, 10, -4 }, { 65205, 10, -4 }, { -39367, 10, -4 }, { 6607, 10, -4 }, { 5848, 10, -4 }, { -6307, 10, -4 }, { -46191, 10, -4 }, { -31727, 10, -4 }, { -541, 10, -3 } }, z { { 21464, 10, -4 }, { -24478, 10, -4 }, { 2359, 10, -4 }, { -14121, 10, -4 }, { -2594, 10, -4 }, { -6236, 10, -4 }, { 4512, 10, -4 }, { -5458, 10, -4 }, { 4547, 10, -4 }, { 13029, 10, -4 }, { 4166, 10, -4 }, { -4028, 10, -4 }, { -7613, 10, -4 }, { -3651, 10, -4 }, { -7332, 10, -4 }, { -12498, 10, -4 }, { 2187, 10, -4 }, { -15431, 10, -4 }, { 12939, 10, -4 }, { -1345, 10, -3 }, { -9719, 10, -4 }, { -412, 10, -3 }, { 4365, 10, -4 }, { 14728, 10, -4 }, { -1715, 10, -4 }, { -4031, 10, -4 }, { 97, 10, -3 }, { 29786, 10, -4 }, { 4989, 10, -4 }, { 9113, 10, -4 }, { 7322, 10, -4 }, { 14611, 10, -4 }, { 2134, 10, -4 }, { -15679, 10, -4 }, { -5075, 10, -4 }, { 7135, 10, -4 }, { -10706, 10, -4 }, { 8663, 10, -4 }, { -23137, 10, -4 }, { -19633, 10, -4 }, { 1922, 10, -3 }, { -3036, 10, -4 }, { -10805, 10, -4 }, { 4273, 10, -4 }, { 10352, 10, -4 }, { 22359, 10, -4 }, { 19835, 10, -4 }, { 846, 10, -3 }, { -3619, 10, -4 }, { -8572, 10, -4 }, { -5189, 10, -4 }, { 23881, 10, -4 }, { 36783, 10, -4 }, { 35809, 10, -4 }, { 4989, 10, -4 }, { 12918, 10, -4 }, { 9007, 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 "006F879100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 876945, 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 { 45674, 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 { "10006869 2 17687731753992674175", "10439779 11 18341623572751955397", "10930396 42 18046315601898114842", "12156800 1 11309196829485121384", "12160290 23 17109067537284254628", "12166972 35 18271800229470851723", "12788726 201 17826794733578485042", "12977781 61 17606410006187557987", "14068700 675 18130495341607112601", "14784336 7 16470904945979137990", "14790565 3 17975418233182848140", "15463212 79 17476641348403410649", "15840311 113 16623510026511780633", "16993438 75 17761485890545895864", "17980427 23 17988364759071251939", "19319366 153 17548695635200742679", "20600515 1 18200041611968361791", "20739085 24 18044926025280069900", "2132832 1 18128234857217289255", "23559900 14 18408880767926963641", "3380486 145 18050862017764074233", "3493558 16 18131068212423350752", "4409770 3 17828475873555383252", "469060 322 17769621279679465102", "6004065 56 18267857277942228797", "653340 110 17545883728590553240", "7226269 152 17606689019572422407", "79837 15 17111567251685138762", "9777508 108 17258217363570899374", "9981440 41 17614846644373545491" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60453, 10, -2 }, { 861, 10, -2 }, { 717, 10, -2 }, { 179, 10, -2 }, { 53, 10, -2 }, { 86, 10, -1 }, { -62, 10, -2 }, { -615, 10, -2 }, { -304, 10, -2 }, { -794, 10, -2 }, { 118, 10, -2 }, { 69, 10, -2 }, { -1, 10, -2 }, { -5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1297856, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3333, 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, 187, 231, 192, 125, 66, 83, 61, 82, 120, 198, 197, 106, 123, 191, 71, 186, 175, 130, 118, 215, 138, 80, 201, 101, 164, 100, 145, 92, 226, 206, 146, 102, 119, 158, 115, 168, 147, 207, 136, 184, 190, 69, 46, 193, 171, 179, 200, 199, 173, 148, 236, 220, 32, 96, 174, 216, 90, 77, 73, 132, 208, 170, 134, 60, 117, 163, 107, 180, 232, 237, 88, 144, 235, 84, 157, 140, 28, 124, 211, 58, 78, 185, 205, 38, 178, 182, 165, 75, 244, 152, 19, 121, 204, 213, 209, 137, 177, 159, 153, 37, 112, 225, 126, 26, 162, 45, 223, 21, 222, 155, 91, 36, 202, 108, 238, 176, 127, 243, 227, 44, 59, 18, 31, 188, 217, 167, 54, 241, 17, 87, 189, 181, 111, 219, 43, 109, 161, 160, 57, 68, 139, 2, 105, 113, 196, 24, 166, 133, 143, 81, 53, 49, 42, 156, 114, 228, 52, 22, 183, 40, 67, 6, 142, 195, 34, 233, 230, 98, 229, 65, 95, 74, 150, 135, 246, 203, 76, 110, 47, 79, 131, 212, 104, 11, 56, 4, 20, 169, 72, 128, 141, 245, 50, 99, 122, 93, 30, 97, 240, 242, 70, 25, 172, 103, 218, 151, 10, 129, 51, 3, 89, 234, 27, 224, 55, 149, 39, 154, 16, 33, 210, 41, 94, 221, 29, 63, 12, 62, 239, 86, 9, 23, 48, 85, 194, 64, 214, 116, 13, 5, 7, 15, 35, 8, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.36", "10 0.08", "11 -0.14", "12 -0.15", "13 0.09", "14 -0.14", "15 0.12", "16 0.62", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.54", "22 -0.15", "23 -0.15", "24 0.14", "25 0.14", "26 -0.11", "27 0.09", "28 0.28", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.01", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "5 -0.73", "51 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.54", "7 0.14", "8 0.3", "9 -0.14" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 3 27 29 30 31 rings", "6 11 13 14 17 18 20 rings", "6 9 10 12 19 22 23 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }