PC-Compounds ::= { { id { id cid 36735 }, 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 }, element { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 9, 11, 12, 14, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 30 }, aid2 { 7, 8, 9, 10, 8, 12, 13, 22, 14, 15, 16, 22, 25, 26, 23, 39, 24, 40, 27, 43, 31, 47, 48, 49, 25, 28, 29, 28, 32, 42, 29, 30, 31, 32, 32, 44, 45, 46, 24, 25, 33, 26, 34, 35, 27, 36, 37, 38, 30, 41, 31 }, order { single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 23, above 5, top 25, bottom 24, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 6, top 23, bottom 26, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 4, top 17, bottom 23, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 24, bottom 27, below 36, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 45676, 10, -4 }, { 37267, 10, -4 }, { 18203, 10, -4 }, { -3068, 10, -4 }, { -10467, 10, -4 }, { 277, 10, -3 }, { 32578, 10, -4 }, { 41191, 10, -4 }, { 46689, 10, -4 }, { 58196, 10, -4 }, { -51917, 10, -4 }, { 51673, 10, -4 }, { 27032, 10, -4 }, { 18335, 10, -4 }, { 15742, 10, -4 }, { 7237, 10, -4 }, { -19933, 10, -4 }, { -41193, 10, -4 }, { -25206, 10, -4 }, { -57561, 10, -4 }, { -62096, 10, -4 }, { 33681, 10, -4 }, { -3296, 10, -4 }, { 7635, 10, -4 }, { -12023, 10, -4 }, { 9638, 10, -4 }, { 20153, 10, -4 }, { -3267, 10, -3 }, { -15808, 10, -4 }, { -35793, 10, -4 }, { -48897, 10, -4 }, { -53771, 10, -4 }, { 894, 10, -4 }, { 16571, 10, -4 }, { -19049, 10, -4 }, { 12218, 10, -4 }, { 21072, 10, -4 }, { 17307, 10, -4 }, { -4072, 10, -4 }, { 9865, 10, -4 }, { -5892, 10, -4 }, { -38899, 10, -4 }, { 50581, 10, -4 }, { -59072, 10, -4 }, { -71536, 10, -4 }, { 40941, 10, -4 }, { 55302, 10, -4 }, { 985, 10, -3 }, { 6839, 10, -4 } }, y { { -8884, 10, -4 }, { 11205, 10, -4 }, { 29864, 10, -4 }, { -20362, 10, -4 }, { -18817, 10, -4 }, { -39309, 10, -4 }, { -18128, 10, -4 }, { 5792, 10, -4 }, { -7083, 10, -4 }, { -14088, 10, -4 }, { 26113, 10, -4 }, { 10554, 10, -4 }, { 2445, 10, -4 }, { 28238, 10, -4 }, { 45855, 10, -4 }, { 21858, 10, -4 }, { -5602, 10, -4 }, { -10115, 10, -4 }, { 14496, 10, -4 }, { 726, 10, -3 }, { -12379, 10, -4 }, { 27235, 10, -4 }, { -16048, 10, -4 }, { -26164, 10, -4 }, { -17484, 10, -4 }, { -24666, 10, -4 }, { -14257, 10, -4 }, { -2839, 10, -4 }, { 5257, 10, -4 }, { 9378, 10, -4 }, { 15163, 10, -4 }, { -4488, 10, -4 }, { -5949, 10, -4 }, { -24651, 10, -4 }, { -25861, 10, -4 }, { -34262, 10, -4 }, { -13517, 10, -4 }, { -4334, 10, -4 }, { -18858, 10, -4 }, { -45555, 10, -4 }, { 5928, 10, -4 }, { -19186, 10, -4 }, { -14326, 10, -4 }, { -21384, 10, -4 }, { -9417, 10, -4 }, { 33092, 10, -4 }, { 178, 10, -3 }, { 2893, 10, -3 }, { 49447, 10, -4 } }, z { { 8572, 10, -4 }, { -1131, 10, -3 }, { -4204, 10, -4 }, { 13815, 10, -4 }, { -21326, 10, -4 }, { -9352, 10, -4 }, { 6377, 10, -4 }, { 3479, 10, -4 }, { 24617, 10, -4 }, { 2126, 10, -4 }, { 9963, 10, -4 }, { -1878, 10, -3 }, { -18029, 10, -4 }, { 11949, 10, -4 }, { -5641, 10, -4 }, { -10702, 10, -4 }, { 6025, 10, -4 }, { -4898, 10, -4 }, { 14537, 10, -4 }, { -2281, 10, -4 }, { -14499, 10, -4 }, { -9399, 10, -4 }, { -947, 10, -3 }, { -6642, 10, -4 }, { 2905, 10, -4 }, { 8406, 10, -4 }, { 11986, 10, -4 }, { 2368, 10, -4 }, { 13431, 10, -4 }, { 7575, 10, -4 }, { 5375, 10, -4 }, { -6971, 10, -4 }, { -10152, 10, -4 }, { -12753, 10, -4 }, { 2057, 10, -4 }, { 13032, 10, -4 }, { 22876, 10, -4 }, { 8338, 10, -4 }, { -2865, 10, -3 }, { -7068, 10, -4 }, { 17699, 10, -4 }, { -8823, 10, -4 }, { 29965, 10, -4 }, { -18048, 10, -4 }, { -16727, 10, -4 }, { -5297, 10, -4 }, { -21247, 10, -4 }, { 16823, 10, -4 }, { -3627, 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 "00008F7F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -3924, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 106909, 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 { "10675989 125 16896514888989392279", "11578080 2 17604420783726102293", "12166972 35 18341609304579986994", "12422481 6 18116146662729234709", "12633257 1 17749106664769179890", "13583140 156 17896049912636430811", "14117953 113 18267022747803999724", "17980427 23 18341608166972874343", "18681886 176 18343573049485359866", "20764821 26 18044940069295919285", "21033648 144 18113615733375630373", "21298829 104 18410012139279691864", "21860390 5 18337679611241308142", "4409770 3 15673808897048615271", "445580 8 18338797819341446362", "474 4 18335424530273257107", "513532 50 17989210335316233774", "6609424 69 16897422582962313489", "6669772 16 17484784250141240337", "8509985 295 18333167267514066800" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56391, 10, -2 }, { 1236, 10, -2 }, { 414, 10, -2 }, { 171, 10, -2 }, { 746, 10, -2 }, { 217, 10, -2 }, { 6, 10, -2 }, { 247, 10, -2 }, { 63, 10, -2 }, { -233, 10, -2 }, { 66, 10, -2 }, { -96, 10, -2 }, { -22, 10, -2 }, { -265, 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 { 1153045, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3288, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 168, 54, 133, 157, 86, 5, 19, 131, 130, 111, 38, 96, 150, 156, 36, 102, 173, 68, 33, 28, 98, 128, 43, 88, 101, 89, 135, 140, 114, 79, 161, 16, 120, 25, 155, 147, 123, 34, 109, 41, 24, 180, 75, 44, 117, 137, 91, 29, 142, 6, 72, 4, 148, 17, 83, 81, 27, 58, 153, 149, 13, 170, 182, 62, 71, 113, 95, 87, 126, 132, 20, 60, 21, 66, 145, 23, 74, 178, 7, 59, 56, 112, 90, 18, 154, 121, 129, 92, 51, 99, 171, 97, 42, 119, 10, 53, 26, 22, 82, 164, 103, 141, 14, 63, 127, 61, 125, 73, 2, 57, 160, 166, 32, 65, 106, 39, 138, 158, 146, 47, 46, 45, 179, 118, 3, 100, 115, 49, 50, 108, 136, 84, 107, 64, 31, 11, 30, 143, 177, 110, 70, 172, 77, 78, 159, 8, 144, 163, 176, 94, 76, 37, 80, 152, 124, 35, 40, 9, 67, 69, 175, 165, 122, 169, 139, 162, 52, 48, 181, 55, 12, 167, 134, 151, 93, 116, 85, 105, 174, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 1.51", "10 -0.7", "11 -0.57", "12 -0.77", "13 -0.7", "14 -0.77", "15 -0.77", "16 -0.7", "17 0.05", "18 -0.53", "19 -0.57", "2 1.51", "20 -0.66", "21 -0.85", "22 -0.9", "23 0.28", "24 0.28", "25 0.54", "26 0.28", "27 0.28", "28 -0.07", "29 0.04", "3 1.51", "30 0.14", "31 0.87", "32 0.55", "39 0.4", "4 -0.56", "40 0.4", "41 0.15", "42 0.4", "43 0.5", "44 0.4", "45 0.4", "46 0.36", "47 0.5", "48 0.5", "49 0.5", "5 -0.68", "6 -0.68", "7 -0.55", "8 -0.54", "9 -0.77" } }, { 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 { 9, 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 { "21", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 18 donor", "1 20 donor", "1 21 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 9 acceptor", "3 17 19 29 cation", "4 3 14 15 16 anion", "5 17 19 28 29 30 rings", "5 4 23 24 25 26 rings", "6 18 20 28 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }