PC-Compounds ::= { { id { id cid 44410542 }, 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 }, element { s, f, f, f, f, f, f, f, f, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 30, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 19, 24, 15, 15, 15, 16, 16, 16, 22, 36, 13, 40, 25, 31, 31, 14, 15, 16, 17, 18, 19, 37, 22, 38, 23, 21, 25, 26, 27, 30, 23, 39, 26, 28, 29, 41, 32, 33, 29, 42, 43, 31, 44, 34, 45, 35, 46, 36, 47, 36, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, 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, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 314, 10, -4 }, { 55745, 10, -4 }, { 44032, 10, -4 }, { 59077, 10, -4 }, { 25997, 10, -4 }, { 24821, 10, -4 }, { 42829, 10, -4 }, { 1477, 10, -3 }, { -1857, 10, -4 }, { 4642, 10, -3 }, { -54091, 10, -4 }, { -69172, 10, -4 }, { 38915, 10, -4 }, { 28362, 10, -4 }, { 49514, 10, -4 }, { 33124, 10, -4 }, { 20393, 10, -4 }, { 26461, 10, -4 }, { 10525, 10, -4 }, { -31598, 10, -4 }, { -35233, 10, -4 }, { 16592, 10, -4 }, { 8624, 10, -4 }, { -15936, 10, -4 }, { -41112, 10, -4 }, { -18885, 10, -4 }, { -26512, 10, -4 }, { -25635, 10, -4 }, { -38313, 10, -4 }, { -477, 10, -2 }, { -57891, 10, -4 }, { -18685, 10, -4 }, { -2601, 10, -3 }, { -10355, 10, -4 }, { -17679, 10, -4 }, { -9852, 10, -4 }, { 21686, 10, -4 }, { 32433, 10, -4 }, { 1038, 10, -4 }, { 4107, 10, -3 }, { -11242, 10, -4 }, { -23478, 10, -4 }, { -45891, 10, -4 }, { -50968, 10, -4 }, { -18945, 10, -4 }, { -32038, 10, -4 }, { -4249, 10, -4 }, { -17281, 10, -4 } }, y { { -26853, 10, -4 }, { -14178, 10, -4 }, { -4052, 10, -4 }, { 6939, 10, -4 }, { 15028, 10, -4 }, { 19105, 10, -4 }, { 24298, 10, -4 }, { -31999, 10, -4 }, { 51719, 10, -4 }, { 2369, 10, -4 }, { -14305, 10, -4 }, { 667, 10, -4 }, { 924, 10, -4 }, { -953, 10, -3 }, { -2587, 10, -4 }, { 14982, 10, -4 }, { -12836, 10, -4 }, { -16001, 10, -4 }, { -22613, 10, -4 }, { -6662, 10, -4 }, { 689, 10, -3 }, { -25779, 10, -4 }, { -29084, 10, -4 }, { -22939, 10, -4 }, { -16825, 10, -4 }, { -9884, 10, -4 }, { 18598, 10, -4 }, { -32925, 10, -4 }, { -2989, 10, -3 }, { 8965, 10, -4 }, { -1661, 10, -4 }, { 21531, 10, -4 }, { 26853, 10, -4 }, { 32719, 10, -4 }, { 38041, 10, -4 }, { 40973, 10, -4 }, { -7828, 10, -4 }, { -13751, 10, -4 }, { -36778, 10, -4 }, { 7626, 10, -4 }, { -2176, 10, -4 }, { -43113, 10, -4 }, { -3764, 10, -3 }, { 18767, 10, -4 }, { 15187, 10, -4 }, { 247, 10, -2 }, { 34999, 10, -4 }, { 44468, 10, -4 } }, z { { 19178, 10, -4 }, { 4317, 10, -4 }, { 19685, 10, -4 }, { 8477, 10, -4 }, { 10996, 10, -4 }, { -10367, 10, -4 }, { 658, 10, -4 }, { -29748, 10, -4 }, { -201, 10, -4 }, { -15554, 10, -4 }, { -1563, 10, -4 }, { -9986, 10, -4 }, { -3241, 10, -4 }, { -4568, 10, -4 }, { 7435, 10, -4 }, { -499, 10, -4 }, { 6393, 10, -4 }, { -16777, 10, -4 }, { 5144, 10, -4 }, { 3958, 10, -4 }, { -457, 10, -4 }, { -18025, 10, -4 }, { -7065, 10, -4 }, { 12959, 10, -4 }, { 3269, 10, -4 }, { 889, 10, -3 }, { -394, 10, -4 }, { 12159, 10, -4 }, { 7292, 10, -4 }, { -5006, 10, -4 }, { -5784, 10, -4 }, { -11561, 10, -4 }, { 10838, 10, -4 }, { -11495, 10, -4 }, { 10905, 10, -4 }, { -262, 10, -4 }, { 15944, 10, -4 }, { -25558, 10, -4 }, { -8264, 10, -4 }, { -21752, 10, -4 }, { 9631, 10, -4 }, { 15277, 10, -4 }, { 6657, 10, -4 }, { -84, 10, -2 }, { -20389, 10, -4 }, { 19628, 10, -4 }, { -20181, 10, -4 }, { 19649, 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 "02A5A6AE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1026469, 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 { 3555, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10190206 1 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17323819763412711309", "5265222 85 16820533137947735477", "550186 7 18411144632346247854", "57527585 103 17606715567176840467", "59755656 215 18410572864186319910", "6004065 56 18270391836906285895", "6036956 94 18115880761542011749" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66891, 10, -2 }, { 1184, 10, -2 }, { 547, 10, -2 }, { 167, 10, -2 }, { 83, 10, -2 }, { 441, 10, -2 }, { -51, 10, -2 }, { -81, 10, -2 }, { -75, 10, -2 }, { -24, 10, -1 }, { 43, 10, -2 }, { 104, 10, -2 }, { -107, 10, -2 }, { 114, 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 { 1476872, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3656, 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, 9, 4, 67, 83, 82, 41, 105, 85, 84, 30, 55, 101, 40, 18, 73, 42, 13, 74, 103, 87, 70, 99, 39, 44, 86, 92, 81, 58, 23, 108, 24, 79, 15, 98, 68, 29, 80, 89, 60, 25, 38, 72, 61, 43, 53, 59, 63, 26, 3, 45, 71, 46, 90, 12, 19, 78, 69, 50, 57, 31, 28, 66, 94, 52, 100, 48, 20, 91, 76, 33, 96, 34, 110, 8, 22, 64, 62, 65, 106, 47, 104, 75, 32, 35, 107, 93, 6, 109, 21, 37, 51, 88, 56, 77, 97, 2, 102, 54, 49, 5, 11, 36, 7, 27, 16, 14, 17, 95, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.2", "10 -0.68", "11 -0.23", "12 -0.57", "13 0.42", "14 -0.14", "15 1.02", "16 1.02", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.34", "20 0.03", "21 -0.06", "22 0.19", "23 -0.15", "24 0.1", "25 0.08", "26 -0.15", "27 0.03", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.14", "31 0.71", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.19", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.19", "9 -0.19" } }, { 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 { 6, 10, 0 } }, { 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 { "7", "1 10 acceptor", "1 10 donor", "1 12 acceptor", "6 11 20 21 25 30 31 rings", "6 14 17 18 19 22 23 rings", "6 20 24 25 26 28 29 rings", "6 27 32 33 34 35 36 rings" } } }, count { heavy-atom 36, 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 1 } } }