PC-Compounds ::= { { id { id cid 457676 }, 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 { o, o, o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 17, 18, 18, 22, 13, 40, 15, 43, 16, 44, 19, 45, 20, 46, 21, 47, 23, 48, 24, 49, 12, 14, 30, 13, 17, 25, 15, 26, 16, 23, 27, 16, 28, 29, 31, 32, 19, 33, 20, 34, 21, 35, 22, 36, 24, 37, 38, 39, 41, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 11, top 13, bottom 17, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 15, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 16, bottom 23, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 16, bottom 13, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 15, bottom 14, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 19, bottom 2, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 18, bottom 20, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 7, top 21, bottom 19, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 8, top 20, bottom 22, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 21, bottom 24, below 37, 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 { { 2905, 10, -4 }, { 21398, 10, -4 }, { -23902, 10, -4 }, { -47621, 10, -4 }, { -46093, 10, -4 }, { 17989, 10, -4 }, { 46856, 10, -4 }, { 55533, 10, -4 }, { -25591, 10, -4 }, { 28727, 10, -4 }, { -24428, 10, -4 }, { -18837, 10, -4 }, { -29606, 10, -4 }, { -30453, 10, -4 }, { -36441, 10, -4 }, { -41446, 10, -4 }, { -6079, 10, -4 }, { 15104, 10, -4 }, { 24107, 10, -4 }, { 37995, 10, -4 }, { 43746, 10, -4 }, { 33582, 10, -4 }, { -3609, 10, -3 }, { 38647, 10, -4 }, { -15802, 10, -4 }, { -37195, 10, -4 }, { -22675, 10, -4 }, { -29821, 10, -4 }, { -50098, 10, -4 }, { -17141, 10, -4 }, { -8191, 10, -4 }, { -1604, 10, -4 }, { 12708, 10, -4 }, { 24906, 10, -4 }, { 37744, 10, -4 }, { 46651, 10, -4 }, { 31371, 10, -4 }, { -43999, 10, -4 }, { -40183, 10, -4 }, { -19774, 10, -4 }, { 40471, 10, -4 }, { 47848, 10, -4 }, { -44227, 10, -4 }, { -52934, 10, -4 }, { 17215, 10, -4 }, { 42968, 10, -4 }, { 53037, 10, -4 }, { -18778, 10, -4 }, { 20589, 10, -4 } }, y { { 4193, 10, -4 }, { -932, 10, -3 }, { -28035, 10, -4 }, { -22012, 10, -4 }, { 2992, 10, -4 }, { 26928, 10, -4 }, { 22884, 10, -4 }, { -1847, 10, -4 }, { 34789, 10, -4 }, { -3448, 10, -3 }, { 9183, 10, -4 }, { -4298, 10, -4 }, { -14967, 10, -4 }, { 11555, 10, -4 }, { -13122, 10, -4 }, { 1254, 10, -4 }, { -6227, 10, -4 }, { 3142, 10, -4 }, { 1478, 10, -3 }, { 13577, 10, -4 }, { -454, 10, -4 }, { -11112, 10, -4 }, { 25797, 10, -4 }, { -25199, 10, -4 }, { -5177, 10, -4 }, { -1458, 10, -3 }, { 11044, 10, -4 }, { -1591, 10, -3 }, { 2905, 10, -4 }, { 16115, 10, -4 }, { -6152, 10, -4 }, { -15907, 10, -4 }, { 3736, 10, -4 }, { 15346, 10, -4 }, { 16204, 10, -4 }, { -1784, 10, -4 }, { -10473, 10, -4 }, { 27159, 10, -4 }, { 28343, 10, -4 }, { -29095, 10, -4 }, { -26655, 10, -4 }, { -27419, 10, -4 }, { -31037, 10, -4 }, { -3733, 10, -4 }, { 26631, 10, -4 }, { 31736, 10, -4 }, { -798, 10, -4 }, { 33774, 10, -4 }, { -32378, 10, -4 } }, z { { 7022, 10, -4 }, { 2573, 10, -4 }, { 9971, 10, -4 }, { -4676, 10, -4 }, { -19061, 10, -4 }, { -49, 10, -3 }, { 3798, 10, -4 }, { -8397, 10, -4 }, { 8, 10, -3 }, { -5726, 10, -4 }, { 10548, 10, -4 }, { 12109, 10, -4 }, { 9493, 10, -4 }, { -2614, 10, -4 }, { -405, 10, -3 }, { -5664, 10, -4 }, { 3802, 10, -4 }, { -312, 10, -4 }, { 3835, 10, -4 }, { -2441, 10, -4 }, { -506, 10, -4 }, { -4669, 10, -4 }, { -289, 10, -3 }, { -1734, 10, -4 }, { 22628, 10, -4 }, { 17421, 10, -4 }, { -10344, 10, -4 }, { -12333, 10, -4 }, { 893, 10, -4 }, { 12248, 10, -4 }, { -6949, 10, -4 }, { 6321, 10, -4 }, { -11017, 10, -4 }, { 14756, 10, -4 }, { -13089, 10, -4 }, { 9988, 10, -4 }, { -15411, 10, -4 }, { 4565, 10, -4 }, { -12718, 10, -4 }, { 18712, 10, -4 }, { 8966, 10, -4 }, { -7214, 10, -4 }, { -3402, 10, -4 }, { -20664, 10, -4 }, { -10179, 10, -4 }, { 2747, 10, -4 }, { -17737, 10, -4 }, { -6784, 10, -4 }, { -832, 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 "0006FBCC00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 551592, 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 { 111742, 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 { "13583140 156 18201437012588504452", "13944108 23 16387320531028148861", "14251757 17 18336549326299197002", "15420108 30 15609066371382038280", "17492 89 18412262826633582647", "200 152 17845937428459563585", "20645477 56 18260554394334282385", "20645477 70 18202290220985499158", "21709351 56 18409735079971700188", "221357 26 18411698790184602645", "221490 88 18410581703582274074", "22393880 68 18342183245755820694", "23557571 272 18042404801951096187", "23559900 14 18411132575892701232", "4028521 119 18040988545223075605", "4214541 1 18410576154110176033", "4280585 95 17766568945787370126", "5104073 3 18411421713333596800", "5283173 99 18337104562433669816", "543358 83 18264211297051921610", "9709674 26 18408889550560194451" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43023, 10, -2 }, { 1144, 10, -2 }, { 348, 10, -2 }, { 101, 10, -2 }, { 372, 10, -2 }, { 1, 10, -1 }, { -8, 10, -2 }, { -61, 10, -2 }, { -304, 10, -2 }, { -8, 10, -2 }, { -2, 10, -2 }, { -9, 10, -1 }, { -16, 10, -2 }, { 89, 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 { 874139, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2462, 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 { 2, 105, 31, 92, 94, 33, 52, 22, 69, 41, 65, 50, 99, 47, 100, 114, 76, 9, 8, 30, 90, 108, 93, 57, 88, 58, 15, 23, 98, 81, 79, 14, 78, 85, 56, 110, 96, 25, 101, 10, 118, 117, 95, 103, 28, 12, 72, 87, 11, 16, 75, 115, 20, 39, 7, 109, 27, 21, 63, 5, 55, 74, 26, 46, 91, 48, 4, 38, 54, 19, 51, 97, 71, 106, 112, 37, 68, 83, 113, 64, 24, 84, 3, 89, 29, 44, 17, 1, 40, 77, 67, 60, 86, 102, 82, 59, 104, 66, 45, 49, 107, 36, 35, 80, 119, 116, 70, 61, 18, 62, 34, 111, 42, 73, 32, 6, 13, 43, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.56", "10 -0.68", "11 -0.9", "12 0.27", "13 0.28", "14 0.27", "15 0.28", "16 0.28", "17 0.28", "18 0.56", "19 0.28", "2 -0.56", "20 0.28", "21 0.28", "22 0.28", "23 0.28", "24 0.28", "3 -0.68", "30 0.36", "4 -0.68", "40 0.4", "43 0.4", "44 0.4", "45 0.4", "46 0.4", "47 0.4", "48 0.4", "49 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 74, 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 { "22", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 11 12 13 14 15 16 rings", "6 2 18 19 20 21 22 rings" } } }, count { heavy-atom 24, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }