PC-Compounds ::= { { id { id cid 6436464 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 3, 32, 15, 41, 4, 5, 20, 6, 21, 22, 7, 23, 24, 8, 25, 26, 9, 27, 28, 29, 30, 31, 10, 33, 11, 34, 12, 35, 13, 36, 14, 18, 16, 37, 38, 17, 39, 19, 40, 19 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, triple, single, single, single, single, double, single, single, single, triple } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 5, below 20, parity any, type tetrahedral }, planar { left 9, ltop 7, lbottom 33, right 10, rtop 34, rbottom 11, parity opposite, type planar }, planar { left 11, ltop 10, lbottom 35, right 12, rtop 36, rbottom 13, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 39, right 17, rtop 40, rbottom 19, parity opposite, type planar } }, 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 }, conformers { { x { { 59031, 10, -4 }, { -86812, 10, -4 }, { 51259, 10, -4 }, { 55127, 10, -4 }, { 53595, 10, -4 }, { 53532, 10, -4 }, { 45278, 10, -4 }, { 57828, 10, -4 }, { 30465, 10, -4 }, { 22315, 10, -4 }, { 8084, 10, -4 }, { -32, 10, -4 }, { -13985, 10, -4 }, { -25776, 10, -4 }, { -84613, 10, -4 }, { -70015, 10, -4 }, { -64996, 10, -4 }, { -3925, 10, -3 }, { -51037, 10, -4 }, { 40767, 10, -4 }, { 49111, 10, -4 }, { 65624, 10, -4 }, { 64248, 10, -4 }, { 51468, 10, -4 }, { 4307, 10, -3 }, { 59552, 10, -4 }, { 47562, 10, -4 }, { 4839, 10, -3 }, { 56573, 10, -4 }, { 51808, 10, -4 }, { 68356, 10, -4 }, { 56311, 10, -4 }, { 26401, 10, -4 }, { 26442, 10, -4 }, { 4014, 10, -4 }, { 3855, 10, -4 }, { -90661, 10, -4 }, { -87888, 10, -4 }, { -63339, 10, -4 }, { -71568, 10, -4 }, { -96326, 10, -4 } }, y { { 12135, 10, -4 }, { 1987, 10, -3 }, { 4487, 10, -4 }, { 8943, 10, -4 }, { -10491, 10, -4 }, { 23956, 10, -4 }, { -19822, 10, -4 }, { 27841, 10, -4 }, { -17812, 10, -4 }, { -14803, 10, -4 }, { -12785, 10, -4 }, { -978, 10, -3 }, { -7856, 10, -4 }, { -6214, 10, -4 }, { 613, 10, -3 }, { 3991, 10, -4 }, { -764, 10, -4 }, { -4336, 10, -4 }, { -269, 10, -3 }, { 7059, 10, -4 }, { 356, 10, -3 }, { 6282, 10, -4 }, { -12785, 10, -4 }, { -12683, 10, -4 }, { 26847, 10, -4 }, { 29632, 10, -4 }, { -30182, 10, -4 }, { -18774, 10, -4 }, { 38609, 10, -4 }, { 22639, 10, -4 }, { 25378, 10, -4 }, { 9542, 10, -4 }, { -1898, 10, -3 }, { -137, 10, -2 }, { -13807, 10, -4 }, { -8721, 10, -4 }, { 3376, 10, -4 }, { 19, 10, -3 }, { 646, 10, -3 }, { -3283, 10, -4 }, { 20945, 10, -4 } }, z { { 20264, 10, -4 }, { 12593, 10, -4 }, { 11036, 10, -4 }, { -3135, 10, -4 }, { 13553, 10, -4 }, { -5493, 10, -4 }, { 4632, 10, -4 }, { -19559, 10, -4 }, { 6125, 10, -4 }, { -4098, 10, -4 }, { -253, 10, -3 }, { -12763, 10, -4 }, { -10861, 10, -4 }, { -9303, 10, -4 }, { 9727, 10, -4 }, { 7362, 10, -4 }, { -4116, 10, -4 }, { -7509, 10, -4 }, { -5926, 10, -4 }, { 1288, 10, -3 }, { -1054, 10, -3 }, { -4941, 10, -4 }, { 12231, 10, -4 }, { 24103, 10, -4 }, { -3967, 10, -4 }, { 1691, 10, -4 }, { 7433, 10, -4 }, { -5824, 10, -4 }, { -21064, 10, -4 }, { -27078, 10, -4 }, { -21272, 10, -4 }, { 29232, 10, -4 }, { 16148, 10, -4 }, { -14094, 10, -4 }, { 7508, 10, -4 }, { -22846, 10, -4 }, { 1027, 10, -4 }, { 18314, 10, -4 }, { 15592, 10, -4 }, { -12376, 10, -4 }, { 14291, 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 "0062367000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 82857, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10066227 49 10159702383011846317", "106641 1 14562528484431500310", "125118 31 18272090453337791713", "13668630 136 12035443922244319755", "14251757 52 17704068499642141051", "14251764 18 18272929436913436399", "155225 6 17751929270696687796", "1754908 1 17022910047578291465", "190975 80 17530966921247227683", "20526848 3 17346595262530537347", "21344244 78 13767922447281020214", "21792934 111 17167860843095301997", "2215653 11 12103846795497789070", "22224240 67 18260265227599275867", "23081809 10 17845921984032110831", "3004659 81 7925634444723526522", "397830 11 17676493894942897219", "5104073 3 17532360960220150283", "59682541 35 15936128577727702642" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37927, 10, -2 }, { 2636, 10, -2 }, { 241, 10, -2 }, { 16, 10, -1 }, { 4755, 10, -2 }, { 143, 10, -2 }, { -29, 10, -2 }, { 1595, 10, -2 }, { -116, 10, -1 }, { -559, 10, -2 }, { 44, 10, -2 }, { -89, 10, -2 }, { 54, 10, -2 }, { -336, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 722979, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2299, 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, 34, 7, 47, 75, 69, 37, 31, 86, 44, 84, 112, 94, 61, 95, 24, 17, 83, 53, 19, 5, 36, 92, 67, 96, 102, 50, 100, 9, 41, 106, 93, 104, 15, 32, 46, 72, 38, 22, 115, 64, 71, 1, 73, 68, 40, 78, 99, 105, 76, 110, 91, 10, 113, 82, 33, 54, 27, 90, 108, 18, 23, 16, 109, 4, 26, 28, 107, 62, 88, 12, 8, 29, 20, 52, 116, 14, 98, 57, 48, 13, 43, 58, 11, 51, 111, 87, 42, 59, 81, 25, 3, 66, 63, 55, 103, 65, 77, 114, 21, 74, 39, 49, 80, 35, 85, 6, 30, 79, 70, 89, 97, 60, 101, 45, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.68", "10 -0.15", "11 -0.15", "12 -0.09", "13 -0.06", "15 0.42", "16 -0.29", "17 -0.09", "19 -0.06", "2 -0.68", "3 0.28", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "39 0.15", "40 0.15", "41 0.4", "7 0.14", "9 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 10, 0 } }, { 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 { "5", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 8 hydrophobe" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }