PC-Compounds ::= { { id { id cid 41316082 }, 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, 58, 59, 60, 61 }, element { f, o, o, o, o, o, 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, 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, h }, charge { { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 30, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 29, 12, 13, 17, 23, 16, 51, 28, 33, 28, 8, 9, 10, 35, 11, 14, 36, 12, 37, 38, 13, 39, 40, 15, 16, 41, 42, 43, 44, 21, 22, 17, 19, 18, 20, 20, 24, 23, 28, 25, 26, 45, 27, 46, 30, 31, 47, 32, 48, 29, 49, 29, 50, 52, 53, 54, 32, 55, 56, 34, 57, 58, 59, 60, 61 }, order { 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, single, single, single, single, double, single, double, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 14, bottom 11, below 36, parity counterclockwise, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -38772, 10, -4 }, { -27647, 10, -4 }, { 33514, 10, -4 }, { 735, 10, -4 }, { -3936, 10, -4 }, { -7068, 10, -4 }, { -16056, 10, -4 }, { -10626, 10, -4 }, { -8004, 10, -4 }, { -30688, 10, -4 }, { 421, 10, -3 }, { -13887, 10, -4 }, { -354, 10, -2 }, { -18223, 10, -4 }, { 13008, 10, -4 }, { 9457, 10, -4 }, { 26675, 10, -4 }, { 23281, 10, -4 }, { 11592, 10, -4 }, { 32277, 10, -4 }, { -19137, 10, -4 }, { -24252, 10, -4 }, { 24305, 10, -4 }, { 28606, 10, -4 }, { 46164, 10, -4 }, { -26078, 10, -4 }, { -31192, 10, -4 }, { -394, 10, -4 }, { -32106, 10, -4 }, { 29638, 10, -4 }, { 42413, 10, -4 }, { 51148, 10, -4 }, { -15754, 10, -4 }, { -17802, 10, -4 }, { -15119, 10, -4 }, { -13105, 10, -4 }, { 2384, 10, -4 }, { -8727, 10, -4 }, { -3149, 10, -3 }, { -36636, 10, -4 }, { -8596, 10, -4 }, { -12911, 10, -4 }, { -34875, 10, -4 }, { -4583, 10, -3 }, { -14473, 10, -4 }, { -23953, 10, -4 }, { 22338, 10, -4 }, { 53082, 10, -4 }, { -26787, 10, -4 }, { -35907, 10, -4 }, { 4838, 10, -4 }, { 28861, 10, -4 }, { 40166, 10, -4 }, { 24085, 10, -4 }, { 46364, 10, -4 }, { 61854, 10, -4 }, { -24363, 10, -4 }, { -14595, 10, -4 }, { -9139, 10, -4 }, { -1885, 10, -3 }, { -26738, 10, -4 } }, y { { 42525, 10, -4 }, { -18334, 10, -4 }, { -13276, 10, -4 }, { 2324, 10, -3 }, { -34371, 10, -4 }, { -2357, 10, -3 }, { -196, 10, -3 }, { 1077, 10, -4 }, { -12605, 10, -4 }, { -5695, 10, -4 }, { 3148, 10, -4 }, { -14611, 10, -4 }, { -8064, 10, -4 }, { 12264, 10, -4 }, { -5943, 10, -4 }, { 14484, 10, -4 }, { -3375, 10, -4 }, { 16962, 10, -4 }, { -18107, 10, -4 }, { 7902, 10, -4 }, { 12347, 10, -4 }, { 22401, 10, -4 }, { -22124, 10, -4 }, { 28272, 10, -4 }, { 10131, 10, -4 }, { 2257, 10, -3 }, { 32623, 10, -4 }, { -25233, 10, -4 }, { 32708, 10, -4 }, { -33702, 10, -4 }, { 30481, 10, -4 }, { 21453, 10, -4 }, { -42138, 10, -4 }, { -51479, 10, -4 }, { 6503, 10, -4 }, { -7919, 10, -4 }, { -938, 10, -3 }, { -21749, 10, -4 }, { -14859, 10, -4 }, { 2202, 10, -4 }, { -22706, 10, -4 }, { -5597, 10, -4 }, { 1087, 10, -4 }, { -11386, 10, -4 }, { 4525, 10, -4 }, { 22806, 10, -4 }, { 35758, 10, -4 }, { 3184, 10, -4 }, { 22641, 10, -4 }, { 40511, 10, -4 }, { 27215, 10, -4 }, { -32048, 10, -4 }, { -35454, 10, -4 }, { -428, 10, -2 }, { 39311, 10, -4 }, { 23264, 10, -4 }, { -35433, 10, -4 }, { -47935, 10, -4 }, { -58058, 10, -4 }, { -45804, 10, -4 }, { -57623, 10, -4 } }, z { { -25194, 10, -4 }, { 34768, 10, -4 }, { -10896, 10, -4 }, { 13478, 10, -4 }, { -5856, 10, -4 }, { -25943, 10, -4 }, { 14717, 10, -4 }, { 1049, 10, -4 }, { 21793, 10, -4 }, { 1432, 10, -3 }, { 1165, 10, -4 }, { 35657, 10, -4 }, { 28569, 10, -4 }, { -6035, 10, -4 }, { -4951, 10, -4 }, { 7564, 10, -4 }, { -4444, 10, -4 }, { 7999, 10, -4 }, { -1214, 10, -3 }, { 189, 10, -3 }, { -19954, 10, -4 }, { 1411, 10, -4 }, { -15503, 10, -4 }, { 14374, 10, -4 }, { 2177, 10, -4 }, { -26426, 10, -4 }, { -506, 10, -3 }, { -15512, 10, -4 }, { -18979, 10, -4 }, { -22843, 10, -4 }, { 14656, 10, -4 }, { 8587, 10, -4 }, { -8086, 10, -4 }, { 365, 10, -3 }, { 20485, 10, -4 }, { -4596, 10, -4 }, { 22772, 10, -4 }, { 15866, 10, -4 }, { 836, 10, -3 }, { 9736, 10, -4 }, { 40785, 10, -4 }, { 41826, 10, -4 }, { 34588, 10, -4 }, { 28512, 10, -4 }, { -25878, 10, -4 }, { 12246, 10, -4 }, { 1914, 10, -3 }, { -2509, 10, -4 }, { -37263, 10, -4 }, { 729, 10, -4 }, { 21319, 10, -4 }, { -33632, 10, -4 }, { -20411, 10, -4 }, { -20358, 10, -4 }, { 19603, 10, -4 }, { 8854, 10, -4 }, { -9058, 10, -4 }, { -17307, 10, -4 }, { 4897, 10, -4 }, { 12956, 10, -4 }, { 2243, 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 "02766EF200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 963078, 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 { 55946, 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 { "10165383 225 17911557407913942292", "11227688 84 17194066413536547879", "11421498 54 15292044574777643735", "11443803 9 17762568024293750781", "11513181 2 16771017529370131719", "11578080 2 18045530567390960548", "11582403 64 17972845160607958004", "11720765 8 16753498628146607932", "12156800 1 16976672331390559947", "12788726 201 17684893137002074490", "13009979 54 15575286518007456008", "13140716 1 17408835132692354290", "13583140 156 18041825325285877744", "13911987 19 17910137723717650574", "14468879 13 18337377292793831341", "14713325 29 18122604305362697700", "14747281 78 17981624679288795356", "15219462 58 17244389179675808144", "15324884 4 18263939768876544828", "17974551 9 17750506287505964794", "20600515 1 17606141690858376977", "22182313 1 18338809935402367140", "23419403 2 18195268653382587696", "238 59 18057875866524686684", "3380486 145 18120658195540574019", "35225 105 17678708289780653151", "376196 1 18046043996165854165", "392239 28 16553990516725695714", "4340502 62 17415588607497646627", "469060 322 17832144192449257466", "5080951 261 17842536716742289424", "550186 7 18041002868760010320", "57527295 17 17402612948755902477", "9981440 41 18268968960768992800" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6581, 10, -1 }, { 724, 10, -2 }, { 59, 10, -1 }, { 321, 10, -2 }, { 75, 10, -1 }, { 261, 10, -2 }, { -138, 10, -2 }, { -476, 10, -2 }, { -193, 10, -2 }, { -422, 10, -2 }, { 373, 10, -2 }, { -343, 10, -2 }, { 36, 10, -2 }, { 523, 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 { 145359, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3566, 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 "2010.05.05" }, value ivec { 1, 5, 2, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "10 0.5", "11 -0.14", "12 0.28", "13 0.28", "14 -0.14", "16 0.08", "17 0.14", "19 -0.09", "2 -0.56", "21 -0.15", "22 -0.15", "23 -0.04", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.81", "29 0.19", "3 -0.28", "30 0.18", "31 -0.15", "32 -0.15", "33 0.28", "35 0.45", "4 -0.53", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "50 0.15", "51 0.45", "55 0.15", "56 0.15", "6 -0.57", "7 -0.96", "8 0.79", "9 0.5" } }, { 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 { 72, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 acceptor", "1 7 cation", "1 7 donor", "5 3 15 17 19 23 rings", "6 11 15 16 17 18 20 rings", "6 14 21 22 26 27 29 rings", "6 18 20 24 25 31 32 rings", "6 2 7 9 10 12 13 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }