PC-Compounds ::= { { id { id cid 9548884 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 6, 42, 23, 55, 23, 5, 6, 24, 25, 7, 26, 27, 8, 28, 9, 29, 30, 10, 31, 32, 33, 34, 12, 35, 13, 14, 36, 37, 16, 38, 39, 15, 40, 41, 23, 43, 44, 18, 45, 20, 46, 18, 21, 47, 48, 49, 20, 22, 50, 51, 52, 22, 53, 54 }, order { single, single, single, single, double, single, single, 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, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 4, below 28, parity counterclockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 31, right 10, rtop 12, rbottom 35, parity same, type planar }, planar { left 15, ltop 13, lbottom 45, right 18, rtop 17, rbottom 49, parity same, type planar }, planar { left 16, ltop 12, lbottom 46, right 20, rtop 19, rbottom 52, parity same, type planar }, planar { left 21, ltop 17, lbottom 53, right 22, rtop 19, rbottom 54, parity same, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -30976, 10, -4 }, { 47886, 10, -4 }, { 53342, 10, -4 }, { -14006, 10, -4 }, { -6923, 10, -4 }, { -25121, 10, -4 }, { 3832, 10, -4 }, { -36096, 10, -4 }, { 11166, 10, -4 }, { -40228, 10, -4 }, { 29306, 10, -4 }, { -3479, 10, -3 }, { 1593, 10, -3 }, { 32263, 10, -4 }, { 1337, 10, -3 }, { -28998, 10, -4 }, { -8209, 10, -4 }, { 3142, 10, -4 }, { -5771, 10, -4 }, { -16068, 10, -4 }, { -4813, 10, -4 }, { -377, 10, -3 }, { 4553, 10, -3 }, { -18215, 10, -4 }, { -6612, 10, -4 }, { -14141, 10, -4 }, { -2265, 10, -4 }, { -20516, 10, -4 }, { -72, 10, -3 }, { 11082, 10, -4 }, { -41286, 10, -4 }, { 428, 10, -3 }, { 18965, 10, -4 }, { 15904, 10, -4 }, { -48479, 10, -4 }, { 37416, 10, -4 }, { 29276, 10, -4 }, { -43269, 10, -4 }, { -28125, 10, -4 }, { 16113, 10, -4 }, { 7913, 10, -4 }, { -23851, 10, -4 }, { 24442, 10, -4 }, { 32405, 10, -4 }, { 20703, 10, -4 }, { -35816, 10, -4 }, { -11169, 10, -4 }, { -16952, 10, -4 }, { 2999, 10, -4 }, { 3742, 10, -4 }, { -7995, 10, -4 }, { -12829, 10, -4 }, { -3018, 10, -4 }, { -1037, 10, -4 }, { 56527, 10, -4 } }, y { { -908, 10, -3 }, { -17871, 10, -4 }, { 361, 10, -3 }, { -21458, 10, -4 }, { -24229, 10, -4 }, { -10865, 10, -4 }, { -34982, 10, -4 }, { -14476, 10, -4 }, { -37584, 10, -4 }, { -7341, 10, -4 }, { 8589, 10, -4 }, { 58, 10, -2 }, { 909, 10, -3 }, { -5229, 10, -4 }, { 22782, 10, -4 }, { 4663, 10, -4 }, { 28464, 10, -4 }, { 30988, 10, -4 }, { 10279, 10, -4 }, { 6644, 10, -4 }, { 32862, 10, -4 }, { 25132, 10, -4 }, { -5789, 10, -4 }, { -30809, 10, -4 }, { -1827, 10, -3 }, { -27487, 10, -4 }, { -15032, 10, -4 }, { -1352, 10, -4 }, { -44315, 10, -4 }, { -31842, 10, -4 }, { -23833, 10, -4 }, { -4128, 10, -3 }, { -4512, 10, -3 }, { -28483, 10, -4 }, { -11452, 10, -4 }, { 11513, 10, -4 }, { 15978, 10, -4 }, { 12754, 10, -4 }, { 10452, 10, -4 }, { 1955, 10, -4 }, { 5858, 10, -4 }, { -6618, 10, -4 }, { -7877, 10, -4 }, { -12677, 10, -4 }, { 26337, 10, -4 }, { 217, 10, -3 }, { 18015, 10, -4 }, { 34139, 10, -4 }, { 40663, 10, -4 }, { 5742, 10, -4 }, { 5766, 10, -4 }, { 5759, 10, -4 }, { 43528, 10, -4 }, { 30067, 10, -4 }, { -18112, 10, -4 } }, z { { -27202, 10, -4 }, { 10802, 10, -4 }, { 5766, 10, -4 }, { -15049, 10, -4 }, { -1726, 10, -4 }, { -14311, 10, -4 }, { -3369, 10, -4 }, { -471, 10, -3 }, { 9691, 10, -4 }, { 5885, 10, -4 }, { -7799, 10, -4 }, { 10678, 10, -4 }, { -15239, 10, -4 }, { -204, 10, -3 }, { -20845, 10, -4 }, { 24457, 10, -4 }, { -8501, 10, -4 }, { -17987, 10, -4 }, { 17136, 10, -4 }, { 27422, 10, -4 }, { 5451, 10, -4 }, { 1638, 10, -3 }, { 5107, 10, -4 }, { -18989, 10, -4 }, { -22516, 10, -4 }, { 5845, 10, -4 }, { 1915, 10, -4 }, { -11718, 10, -4 }, { -6879, 10, -4 }, { -10969, 10, -4 }, { -6736, 10, -4 }, { 17358, 10, -4 }, { 8221, 10, -4 }, { 13477, 10, -4 }, { 11689, 10, -4 }, { -14601, 10, -4 }, { 325, 10, -4 }, { 11321, 10, -4 }, { 3472, 10, -4 }, { -23565, 10, -4 }, { -8581, 10, -4 }, { -33347, 10, -4 }, { 5149, 10, -4 }, { -10071, 10, -4 }, { -28067, 10, -4 }, { 32557, 10, -4 }, { -9091, 10, -4 }, { -11917, 10, -4 }, { -22985, 10, -4 }, { 20206, 10, -4 }, { 7498, 10, -4 }, { 37758, 10, -4 }, { 6738, 10, -4 }, { 25697, 10, -4 }, { 15438, 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 "0091B45400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 118215, 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 { 35578, 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 { "12156800 1 17691072199245750869", "12422481 6 17904792997563188345", "12633257 1 17775293742109137344", "13965767 371 17625007961501879587", "14251757 17 16008739247531696836", "14840074 17 18337122180557946578", "19777482 4 18333454248386052692", "20600515 1 18340768268632356708", "21315764 21 18043233842408841661", "23419403 2 17271687802318925896", "3027735 51 18263632970772715158", "35225 105 17200489854595786861", "445580 8 18268734752080817537", "469060 322 18334854996129319226" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45572, 10, -2 }, { 745, 10, -2 }, { 457, 10, -2 }, { 26, 10, -1 }, { 697, 10, -2 }, { 83, 10, -2 }, { -7, 10, -2 }, { 298, 10, -2 }, { -197, 10, -2 }, { 71, 10, -2 }, { 69, 10, -2 }, { -167, 10, -2 }, { -94, 10, -2 }, { -235, 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 { 861883, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2793, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 103, 158, 84, 126, 5, 98, 54, 131, 134, 144, 124, 140, 79, 154, 63, 41, 23, 143, 105, 121, 45, 119, 60, 91, 10, 93, 130, 148, 22, 73, 27, 145, 72, 8, 67, 83, 153, 4, 29, 24, 86, 155, 160, 77, 118, 82, 150, 88, 109, 56, 17, 113, 81, 151, 44, 132, 37, 25, 120, 104, 35, 71, 156, 61, 55, 128, 122, 97, 80, 107, 21, 65, 129, 76, 111, 50, 136, 142, 39, 115, 99, 11, 38, 95, 138, 133, 52, 16, 123, 68, 152, 161, 159, 157, 51, 43, 7, 2, 125, 36, 9, 100, 110, 58, 28, 13, 69, 127, 57, 135, 31, 101, 40, 90, 26, 33, 89, 139, 18, 137, 14, 49, 66, 34, 48, 106, 47, 53, 78, 114, 146, 42, 19, 149, 15, 147, 20, 94, 96, 102, 6, 87, 3, 116, 112, 46, 70, 64, 85, 62, 108, 12, 92, 117, 30, 141, 75, 32, 59, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "10 -0.29", "12 0.28", "13 0.14", "14 0.06", "15 -0.29", "16 -0.29", "17 0.28", "18 -0.29", "19 0.28", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.66", "3 -0.57", "31 0.15", "35 0.15", "42 0.4", "45 0.15", "46 0.15", "49 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "6 0.42", "8 -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 { 14, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "3 2 3 23 anion", "4 11 13 14 15 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }