PC-Compounds ::= { { id { id cid 16274573 }, 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 }, element { cl, o, o, n, n, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 28, 28, 28 }, aid2 { 19, 8, 8, 9, 10, 13, 11, 12, 15, 14, 17, 18, 16, 17, 27, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 14, 37, 38, 16, 19, 20, 21, 22, 23, 39, 25, 26, 40, 41, 42, 43, 24, 44, 24, 28, 45, 27, 46, 27, 47, 48, 49, 50 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, 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, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 29812, 10, -4 }, { 79214, 10, -4 }, { 78545, 10, -4 }, { -9559, 10, -4 }, { 18267, 10, -4 }, { -44208, 10, -4 }, { -46202, 10, -4 }, { 72951, 10, -4 }, { -122, 10, -4 }, { -5185, 10, -4 }, { 1394, 10, -3 }, { 8701, 10, -4 }, { -23055, 10, -4 }, { -33555, 10, -4 }, { 319, 10, -2 }, { -35013, 10, -4 }, { -5163, 10, -3 }, { -47616, 10, -4 }, { 38326, 10, -4 }, { 39076, 10, -4 }, { -26352, 10, -4 }, { -6333, 10, -3 }, { -58675, 10, -4 }, { -6671, 10, -3 }, { 51928, 10, -4 }, { 52677, 10, -4 }, { 59104, 10, -4 }, { -6323, 10, -3 }, { 188, 10, -4 }, { -33, 10, -2 }, { -12108, 10, -4 }, { -497, 10, -3 }, { 14053, 10, -4 }, { 20826, 10, -4 }, { 8267, 10, -4 }, { 11921, 10, -4 }, { -23787, 10, -4 }, { -2518, 10, -3 }, { -4128, 10, -3 }, { 34228, 10, -4 }, { -23395, 10, -4 }, { -31532, 10, -4 }, { -17309, 10, -4 }, { -69407, 10, -4 }, { -75617, 10, -4 }, { 56759, 10, -4 }, { 57944, 10, -4 }, { -73218, 10, -4 }, { -63603, 10, -4 }, { -56496, 10, -4 } }, y { { -26676, 10, -4 }, { 8876, 10, -4 }, { -1297, 10, -3 }, { 5756, 10, -4 }, { 1416, 10, -4 }, { -137, 10, -4 }, { 19902, 10, -4 }, { -1742, 10, -4 }, { 5017, 10, -4 }, { -3173, 10, -4 }, { 9213, 10, -4 }, { 762, 10, -4 }, { 2244, 10, -4 }, { 7348, 10, -4 }, { 385, 10, -4 }, { 19582, 10, -4 }, { 7956, 10, -4 }, { -13277, 10, -4 }, { -1199, 10, -3 }, { 12053, 10, -4 }, { 31432, 10, -4 }, { 2241, 10, -4 }, { -18694, 10, -4 }, { -10464, 10, -4 }, { -12697, 10, -4 }, { 11345, 10, -4 }, { -103, 10, -3 }, { -32681, 10, -4 }, { -5157, 10, -4 }, { 11728, 10, -4 }, { -2695, 10, -4 }, { -13607, 10, -4 }, { 19911, 10, -4 }, { 7649, 10, -4 }, { 10517, 10, -4 }, { -661, 10, -3 }, { -8512, 10, -4 }, { 7122, 10, -4 }, { -18855, 10, -4 }, { 2178, 10, -3 }, { 33229, 10, -4 }, { 40393, 10, -4 }, { 30157, 10, -4 }, { 8202, 10, -4 }, { -14863, 10, -4 }, { -22442, 10, -4 }, { 20638, 10, -4 }, { -32696, 10, -4 }, { -38432, 10, -4 }, { -37921, 10, -4 } }, z { { -4913, 10, -4 }, { 9334, 10, -4 }, { 7278, 10, -4 }, { -9839, 10, -4 }, { -5067, 10, -4 }, { -498, 10, -4 }, { 9229, 10, -4 }, { 6993, 10, -4 }, { -21057, 10, -4 }, { 964, 10, -4 }, { -16704, 10, -4 }, { 6054, 10, -4 }, { -14245, 10, -4 }, { -4805, 10, -4 }, { -2083, 10, -4 }, { 13, 10, -2 }, { 8042, 10, -4 }, { -3593, 10, -4 }, { -1712, 10, -4 }, { 554, 10, -4 }, { 211, 10, -4 }, { 13815, 10, -4 }, { 1857, 10, -4 }, { 10882, 10, -4 }, { 1294, 10, -4 }, { 356, 10, -3 }, { 393, 10, -3 }, { -782, 10, -4 }, { -25188, 10, -4 }, { -29128, 10, -4 }, { 9453, 10, -4 }, { -2466, 10, -4 }, { -14261, 10, -4 }, { -25099, 10, -4 }, { 11067, 10, -4 }, { 13512, 10, -4 }, { -16127, 10, -4 }, { -23864, 10, -4 }, { -10362, 10, -4 }, { 379, 10, -4 }, { -10173, 10, -4 }, { 3776, 10, -4 }, { 6242, 10, -4 }, { 20531, 10, -4 }, { 15257, 10, -4 }, { 1534, 10, -4 }, { 5575, 10, -4 }, { -5274, 10, -4 }, { 8531, 10, -4 }, { -765, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00F8548D00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 831068, 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 { 50946, 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 { "10 15 17275388711597799855", "10100884 174 18191862551197598771", "11315181 36 18334294280049573693", "11719270 70 12035440650081198792", "12166972 35 17822014232914484228", "12236239 1 18041006154805293117", "12596602 18 18273216369923259450", "13073987 5 18338234856397706178", "13583140 156 18129932395732634445", "13668630 136 16009033908147242105", "13782708 43 17168980085571012490", "13862211 1 16660363675450362436", "13914758 101 9079122159021300934", "14251764 18 18187085079148406164", "14341114 176 18342464707689451565", "14849402 71 18339362002262802824", "15064981 113 11675422124532446611", "15188451 53 18260265278742484631", "15575132 122 11743297064880498891", "15716309 27 18113901567501617861", "17349148 13 17458920283570417797", "17780758 139 18411419510516305519", "1813 80 17241057513034307567", "18222031 100 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18335419062937709354" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54145, 10, -2 }, { 2148, 10, -2 }, { 257, 10, -2 }, { 125, 10, -2 }, { 1555, 10, -2 }, { 6, 10, -1 }, { 43, 10, -2 }, { 741, 10, -2 }, { -958, 10, -2 }, { -339, 10, -2 }, { 0, 10, 0 }, { -39, 10, -2 }, { -24, 10, -2 }, { -19, 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 { 1163459, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3021, 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 "2012.02.08" }, value ivec { 3, 58, 27, 15, 7, 57, 12, 45, 47, 53, 39, 9, 55, 49, 14, 17, 52, 22, 54, 37, 35, 51, 42, 10, 59, 23, 8, 21, 19, 16, 36, 25, 31, 40, 56, 29, 30, 41, 44, 28, 20, 1, 46, 38, 2, 13, 18, 32, 50, 26, 43, 60, 34, 48, 24, 4, 5, 6, 33, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 0.27", "11 0.37", "12 0.37", "13 0.45", "14 -0.33", "15 0.1", "16 0.05", "17 0.14", "18 -0.18", "19 0.18", "2 -0.52", "20 -0.15", "21 0.18", "22 -0.11", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.13", "28 0.14", "3 -0.52", "39 0.15", "4 -0.81", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.84", "6 0.33", "7 -0.57", "8 0.91", "9 0.27" } }, { 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 { 52, 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 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 cation", "1 5 cation", "3 6 7 17 cation", "5 6 7 14 16 17 rings", "6 15 19 20 25 26 27 rings", "6 4 5 9 10 11 12 rings", "6 6 17 18 22 23 24 rings" } } }, count { heavy-atom 28, 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 } } }