PC-Compounds ::= { { id { id cid 21002801 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 24, 24 }, aid2 { 20, 24, 6, 7, 10, 8, 9, 11, 10, 21, 15, 21, 8, 25, 26, 9, 27, 28, 29, 30, 31, 32, 12, 13, 14, 15, 16, 17, 33, 18, 34, 19, 20, 35, 22, 36, 22, 37, 23, 38, 23, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { -38952, 10, -4 }, { 463, 10, -4 }, { 24996, 10, -4 }, { -9654, 10, -4 }, { -33613, 10, -4 }, { 7043, 10, -4 }, { 9163, 10, -4 }, { 15939, 10, -4 }, { 17995, 10, -4 }, { -11209, 10, -4 }, { 38154, 10, -4 }, { -23554, 10, -4 }, { 41433, 10, -4 }, { 48077, 10, -4 }, { -34808, 10, -4 }, { -24925, 10, -4 }, { 54634, 10, -4 }, { 61278, 10, -4 }, { -47339, 10, -4 }, { -37567, 10, -4 }, { -21103, 10, -4 }, { 64556, 10, -4 }, { -48785, 10, -4 }, { -52223, 10, -4 }, { 12792, 10, -4 }, { -434, 10, -4 }, { 312, 10, -3 }, { 15373, 10, -4 }, { 9632, 10, -4 }, { 21242, 10, -4 }, { 24874, 10, -4 }, { 11756, 10, -4 }, { 3407, 10, -3 }, { 45766, 10, -4 }, { -16291, 10, -4 }, { 57192, 10, -4 }, { 69012, 10, -4 }, { -56272, 10, -4 }, { -20208, 10, -4 }, { 74836, 10, -4 }, { -58947, 10, -4 }, { -51446, 10, -4 }, { -57009, 10, -4 }, { -58237, 10, -4 } }, y { { -2804, 10, -3 }, { 3874, 10, -4 }, { -9773, 10, -4 }, { 24948, 10, -4 }, { 26978, 10, -4 }, { 284, 10, -4 }, { 4962, 10, -4 }, { -12065, 10, -4 }, { -747, 10, -3 }, { 11578, 10, -4 }, { -5788, 10, -4 }, { 5211, 10, -4 }, { 1887, 10, -4 }, { -9471, 10, -4 }, { 13588, 10, -4 }, { -8777, 10, -4 }, { 5878, 10, -4 }, { -5479, 10, -4 }, { 758, 10, -3 }, { -14512, 10, -4 }, { 31931, 10, -4 }, { 2196, 10, -4 }, { -6322, 10, -4 }, { -332, 10, -2 }, { 8911, 10, -4 }, { -1965, 10, -4 }, { 5947, 10, -4 }, { 13961, 10, -4 }, { -20752, 10, -4 }, { -14555, 10, -4 }, { -6274, 10, -4 }, { -16214, 10, -4 }, { 5019, 10, -4 }, { -15565, 10, -4 }, { -15363, 10, -4 }, { 1186, 10, -3 }, { -8372, 10, -4 }, { 13778, 10, -4 }, { 42724, 10, -4 }, { 5298, 10, -4 }, { -10045, 10, -4 }, { -44122, 10, -4 }, { -30246, 10, -4 }, { -30496, 10, -4 } }, z { { -1103, 10, -4 }, { 1964, 10, -4 }, { 2382, 10, -4 }, { 1565, 10, -4 }, { -21, 10, -4 }, { -10729, 10, -4 }, { 13784, 10, -4 }, { -8907, 10, -4 }, { 15022, 10, -4 }, { 1288, 10, -4 }, { 298, 10, -4 }, { 374, 10, -4 }, { -10879, 10, -4 }, { 9384, 10, -4 }, { -274, 10, -4 }, { 1, 10, -2 }, { -12971, 10, -4 }, { 7292, 10, -4 }, { -1195, 10, -4 }, { -825, 10, -4 }, { 884, 10, -4 }, { -3887, 10, -4 }, { -1474, 10, -4 }, { -2073, 10, -4 }, { -14258, 10, -4 }, { -18434, 10, -4 }, { 22881, 10, -4 }, { 12889, 10, -4 }, { -661, 10, -3 }, { -18171, 10, -4 }, { 23463, 10, -4 }, { 17271, 10, -4 }, { -18196, 10, -4 }, { 18082, 10, -4 }, { 641, 10, -4 }, { -21669, 10, -4 }, { 14347, 10, -4 }, { -1715, 10, -4 }, { 1084, 10, -4 }, { -5518, 10, -4 }, { -2207, 10, -4 }, { -217, 10, -3 }, { -11472, 10, -4 }, { 6673, 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 "01407A3100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1119697, 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 { 40774, 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 { "10366900 7 17845640470284071209", "10411042 1 18267020755846898999", "10595046 47 18333732425307395146", "10906281 52 18128829555837714613", "10912923 1 18040433270476198776", "11056379 131 18340495482026273943", "11963148 33 18342451577885861838", "12107183 9 17469032268683194400", "12236239 1 17821729407625138858", "12616971 3 17604153640506507956", "12788726 201 18335134251014094393", "13631057 29 18410853287107202043", "13690498 29 18042115618067927647", "13782708 43 17703518701411876254", "14114206 34 18115846634153273047", "14251757 5 18262520411092770971", "14341114 328 18260551078756725240", "14528608 73 18186807998023505340", "15250474 111 18189041024061178962", "16087824 20 18338233770926709645", "17138139 8 17750785739252671747", "17349148 13 16877949317363575080", "17980427 23 18041572372643342740", "19377110 9 18187366493705567904", "19427546 20 18334575729108989189", "200 152 17748827410216337404", "20511986 3 17822560638458039516", "21033648 29 16773217505907060024", "21033650 10 18120963636799124380", "21054139 6 18186516622873429506", "21267235 1 18410295856819622363", "21792961 116 17418099785556659646", "21796203 349 17904234712229002627", "2297311 6 18272093794358033221", "2303208 19 17418382389497937038", "23175994 123 16702299053096994185", "23402539 116 18333448742242799238", "23557571 272 18130795507865115004", "23559900 14 18341322366605985233", "238078 22 18410293623025054977", "329604 57 18335986479425191822", "335352 9 18410851080617248543", "34797466 226 18060146440215611036", "4015057 19 15792024423117181172", "4325135 7 18333733498780206908", "474 4 17385737889290528772", "6700243 42 17914085107599529220", "67856867 119 18260834851377870708", "6823239 73 18272076228010540720", "7495541 125 18343862243071818936" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46812, 10, -2 }, { 1436, 10, -2 }, { 277, 10, -2 }, { 107, 10, -2 }, { 1273, 10, -2 }, { 26, 10, -2 }, { 8, 10, -2 }, { -492, 10, -2 }, { -141, 10, -2 }, { -591, 10, -2 }, { -3, 10, -2 }, { 13, 10, -1 }, { -8, 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 { 1025397, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2505, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 11, 6, 7, 3, 5, 9, 1, 4, 10, 8 } } } } }, 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 -0.36", "10 0.41", "11 0.1", "13 -0.15", "14 -0.15", "15 0.31", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.84", "20 0.08", "21 0.47", "22 -0.15", "23 -0.15", "24 0.28", "3 -0.84", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "5 -0.62", "6 0.37", "7 0.37", "8 0.37", "9 0.37" } }, { 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 { 42, 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 { "8", "1 1 acceptor", "1 3 cation", "3 2 4 10 cation", "3 4 5 21 cation", "6 11 13 14 17 18 22 rings", "6 12 15 16 19 20 23 rings", "6 2 3 6 7 8 9 rings", "6 4 5 10 12 15 21 rings" } } }, count { heavy-atom 24, 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 } } }