PC-Compounds ::= { { id { id cid 14446187 }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, element { o, o, o, o, o, o, o, o, o, o, o, 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, 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, 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, 8, 9, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 33, 34, 35, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 15, 32, 17, 33, 18, 34, 20, 35, 25, 36, 26, 68, 32, 33, 34, 35, 36, 13, 17, 18, 24, 15, 22, 42, 15, 16, 21, 43, 44, 19, 28, 29, 20, 45, 23, 46, 20, 27, 47, 25, 48, 49, 26, 31, 26, 50, 51, 52, 53, 54, 27, 55, 56, 30, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 37, 38, 39, 40, 41, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 13, top 18, bottom 17, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 22, bottom 15, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 15, top 16, bottom 21, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 13, bottom 14, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 20, bottom 12, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 3, top 23, bottom 12, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 4, top 17, bottom 19, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 5, top 21, bottom 27, below 55, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 6, top 23, bottom 22, below 56, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, conformers { { x { { -28376, 10, -4 }, { 30381, 10, -4 }, { 27358, 10, -4 }, { 23284, 10, -4 }, { -24097, 10, -4 }, { -13651, 10, -4 }, { -31143, 10, -4 }, { 3713, 10, -3 }, { 29139, 10, -4 }, { 18815, 10, -4 }, { -46187, 10, -4 }, { 8155, 10, -4 }, { -7813, 10, -4 }, { -18898, 10, -4 }, { -15452, 10, -4 }, { -6948, 10, -4 }, { 16308, 10, -4 }, { 13391, 10, -4 }, { 1339, 10, -4 }, { 15392, 10, -4 }, { -27528, 10, -4 }, { -13359, 10, -4 }, { 628, 10, -3 }, { 11374, 10, -4 }, { -19937, 10, -4 }, { -8977, 10, -4 }, { -476, 10, -3 }, { -12053, 10, -4 }, { 2054, 10, -4 }, { 2424, 10, -4 }, { -20305, 10, -4 }, { -35586, 10, -4 }, { 38105, 10, -4 }, { 32846, 10, -4 }, { 24115, 10, -4 }, { -37553, 10, -4 }, { -502, 10, -2 }, { 48349, 10, -4 }, { 44344, 10, -4 }, { 32641, 10, -4 }, { -40402, 10, -4 }, { -9497, 10, -4 }, { -25283, 10, -4 }, { -992, 10, -3 }, { 1398, 10, -3 }, { 11867, 10, -4 }, { 20212, 10, -4 }, { -34875, 10, -4 }, { -33373, 10, -4 }, { 9737, 10, -4 }, { 9104, 10, -4 }, { 7315, 10, -4 }, { 22156, 10, -4 }, { 7311, 10, -4 }, { -22898, 10, -4 }, { -131, 10, -2 }, { -3657, 10, -4 }, { -18338, 10, -4 }, { -17988, 10, -4 }, { -3059, 10, -4 }, { 11697, 10, -4 }, { 2296, 10, -4 }, { 13186, 10, -4 }, { -1527, 10, -4 }, { 827, 10, -4 }, { -22752, 10, -4 }, { -23308, 10, -4 }, { -10716, 10, -4 }, { -52799, 10, -4 }, { -52648, 10, -4 }, { -56013, 10, -4 }, { 43972, 10, -4 }, { 56245, 10, -4 }, { 52779, 10, -4 }, { 40816, 10, -4 }, { 5201, 10, -3 }, { 48715, 10, -4 }, { 30436, 10, -4 }, { 30336, 10, -4 }, { 43197, 10, -4 }, { -38476, 10, -4 }, { -50908, 10, -4 }, { -3425, 10, -3 } }, y { { -2034, 10, -4 }, { 349, 10, -4 }, { -23872, 10, -4 }, { 22897, 10, -4 }, { -2939, 10, -4 }, { -30435, 10, -4 }, { 16792, 10, -4 }, { 20867, 10, -4 }, { -34399, 10, -4 }, { 28063, 10, -4 }, { 3628, 10, -4 }, { -10808, 10, -4 }, { -9902, 10, -4 }, { 1478, 10, -3 }, { 2201, 10, -4 }, { 23663, 10, -4 }, { 2742, 10, -4 }, { -21391, 10, -4 }, { 15001, 10, -4 }, { 1103, 10, -3 }, { 11045, 10, -4 }, { -24129, 10, -4 }, { -35054, 10, -4 }, { -15956, 10, -4 }, { 9513, 10, -4 }, { -34217, 10, -4 }, { 978, 10, -3 }, { 37698, 10, -4 }, { 27374, 10, -4 }, { 3175, 10, -4 }, { -28453, 10, -4 }, { 7498, 10, -4 }, { 11515, 10, -4 }, { -32579, 10, -4 }, { 30481, 10, -4 }, { -4477, 10, -4 }, { 495, 10, -3 }, { 10736, 10, -4 }, { -39791, 10, -4 }, { 4252, 10, -3 }, { -17865, 10, -4 }, { -8526, 10, -4 }, { 2158, 10, -3 }, { 5063, 10, -4 }, { 8301, 10, -4 }, { -17089, 10, -4 }, { 4918, 10, -4 }, { 1912, 10, -3 }, { 2153, 10, -4 }, { -40615, 10, -4 }, { -41225, 10, -4 }, { -9149, 10, -4 }, { -16748, 10, -4 }, { -25892, 10, -4 }, { 17508, 10, -4 }, { -44166, 10, -4 }, { 4441, 10, -3 }, { 42419, 10, -4 }, { 37122, 10, -4 }, { 35603, 10, -4 }, { 31977, 10, -4 }, { 20363, 10, -4 }, { 4875, 10, -4 }, { 7023, 10, -4 }, { -7654, 10, -4 }, { -22111, 10, -4 }, { -3885, 10, -3 }, { -37222, 10, -4 }, { -5024, 10, -4 }, { 5942, 10, -4 }, { 12307, 10, -4 }, { 7404, 10, -4 }, { 3799, 10, -4 }, { 20608, 10, -4 }, { -45504, 10, -4 }, { -32607, 10, -4 }, { -46735, 10, -4 }, { 50189, 10, -4 }, { 46706, 10, -4 }, { 39806, 10, -4 }, { -25745, 10, -4 }, { -18298, 10, -4 }, { -19303, 10, -4 } }, z { { 20361, 10, -4 }, { 11698, 10, -4 }, { 1911, 10, -4 }, { -2361, 10, -4 }, { -24917, 10, -4 }, { -11913, 10, -4 }, { 33462, 10, -4 }, { 19891, 10, -4 }, { -18576, 10, -4 }, { -2443, 10, -3 }, { -23313, 10, -4 }, { 10865, 10, -4 }, { 8998, 10, -4 }, { 6626, 10, -4 }, { 15682, 10, -4 }, { 2503, 10, -4 }, { 9548, 10, -4 }, { 341, 10, -4 }, { -7158, 10, -4 }, { -3475, 10, -4 }, { -5769, 10, -4 }, { 11404, 10, -4 }, { 765, 10, -4 }, { 25291, 10, -4 }, { -19157, 10, -4 }, { 1015, 10, -4 }, { -18143, 10, -4 }, { -1769, 10, -4 }, { 1475, 10, -3 }, { -29651, 10, -4 }, { 2207, 10, -3 }, { 26859, 10, -4 }, { 12062, 10, -4 }, { -7057, 10, -4 }, { -13669, 10, -4 }, { -26393, 10, -4 }, { 24728, 10, -4 }, { 1151, 10, -4 }, { -703, 10, -4 }, { -11032, 10, -4 }, { -32496, 10, -4 }, { -1668, 10, -4 }, { 12313, 10, -4 }, { 24645, 10, -4 }, { 18453, 10, -4 }, { -9632, 10, -4 }, { -11152, 10, -4 }, { -7092, 10, -4 }, { -3194, 10, -4 }, { 9587, 10, -4 }, { -7829, 10, -4 }, { 32855, 10, -4 }, { 27055, 10, -4 }, { 27336, 10, -4 }, { -26083, 10, -4 }, { 3074, 10, -4 }, { -3943, 10, -4 }, { 5869, 10, -4 }, { -10951, 10, -4 }, { 20056, 10, -4 }, { 1279, 10, -3 }, { 23008, 10, -4 }, { -29975, 10, -4 }, { -39122, 10, -4 }, { -29445, 10, -4 }, { 30491, 10, -4 }, { 22951, 10, -4 }, { -18225, 10, -4 }, { 28365, 10, -4 }, { 14126, 10, -4 }, { 30359, 10, -4 }, { -8285, 10, -4 }, { 4164, 10, -4 }, { -398, 10, -4 }, { 7921, 10, -4 }, { 2307, 10, -4 }, { -7935, 10, -4 }, { -18513, 10, -4 }, { -1197, 10, -4 }, { -11641, 10, -4 }, { -25182, 10, -4 }, { -35511, 10, -4 }, { -41417, 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 "00DC6E6B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 2030233, 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 { 5075, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11421498 54 17273116111231503479", "11578080 2 15719390625141306876", "12156800 1 16526726987685020727", "12422481 6 17604723307973487809", "13140716 1 18118138076251220088", "13383661 66 17407128024341242270", "15219462 58 17345457344556491506", "17492 54 17753291457785551527", "20764821 26 18409730656171755262", "22182313 1 17895197662275762043", "23419403 2 17822590321367308551", "238 59 18043504244722310453", "35225 105 18050864504713545199", "5080951 261 17397832762110070828", "563151 248 17632028463166735818", "70251023 43 17980740667707756095" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7792, 10, -1 }, { 738, 10, -2 }, { 529, 10, -2 }, { 334, 10, -2 }, { 1, 10, -1 }, { 138, 10, -2 }, { 64, 10, -2 }, { 21, 10, -2 }, { -11, 10, -2 }, { 506, 10, -2 }, { 97, 10, -2 }, { -42, 10, -1 }, { -8, 10, -2 }, { -55, 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 { 1634843, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4293, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.43", "10 -0.57", "11 -0.57", "13 0.14", "15 0.28", "16 0.14", "17 0.28", "18 0.28", "19 -0.28", "2 -0.43", "20 0.42", "22 -0.28", "25 0.42", "26 0.42", "27 -0.28", "3 -0.43", "30 0.14", "31 -0.3", "32 0.66", "33 0.66", "34 0.66", "35 0.66", "36 0.66", "37 0.06", "38 0.06", "39 0.06", "4 -0.43", "40 0.06", "41 0.06", "5 -0.43", "6 -0.68", "66 0.15", "67 0.15", "68 0.4", "7 -0.57", "8 -0.57", "9 -0.57" } }, { 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 { 118, 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 10 acceptor", "1 11 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 16 28 29 hydrophobe", "6 12 13 18 22 23 26 rings", "6 14 16 19 21 25 27 rings" } } }, count { heavy-atom 41, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }