PC-Compounds ::= { { id { id cid 30097445 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 26 }, aid2 { 8, 10, 6, 15, 20, 25, 11, 25, 42, 12, 12, 13, 14, 9, 18, 19, 20, 15, 27, 28, 16, 17, 23, 16, 29, 17, 30, 31, 32, 33, 34, 21, 35, 22, 36, 24, 22, 37, 38, 39, 40, 41, 43, 44, 45, 26, 46, 47, 48 }, order { single, single, single, single, double, double, single, single, single, double, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 2, right 12, rtop 23, rbottom 7, 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, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 28619, 10, -4 }, { 7777, 10, -4 }, { 15866, 10, -4 }, { -40697, 10, -4 }, { -29707, 10, -4 }, { -338, 10, -4 }, { -17407, 10, -4 }, { 30269, 10, -4 }, { 23332, 10, -4 }, { 30271, 10, -4 }, { -256, 10, -2 }, { -13145, 10, -4 }, { -24362, 10, -4 }, { -14552, 10, -4 }, { 21284, 10, -4 }, { -28456, 10, -4 }, { -18648, 10, -4 }, { 39035, 10, -4 }, { 25162, 10, -4 }, { 14126, 10, -4 }, { 40865, 10, -4 }, { 33927, 10, -4 }, { -23668, 10, -4 }, { 2051, 10, -4 }, { -36736, 10, -4 }, { -39268, 10, -4 }, { 40733, 10, -4 }, { 27281, 10, -4 }, { -26611, 10, -4 }, { -9292, 10, -4 }, { 22608, 10, -4 }, { 23743, 10, -4 }, { -33766, 10, -4 }, { -16382, 10, -4 }, { 44887, 10, -4 }, { 20009, 10, -4 }, { 47751, 10, -4 }, { 3539, 10, -3 }, { -22673, 10, -4 }, { -2193, 10, -3 }, { -33768, 10, -4 }, { -27238, 10, -4 }, { 4845, 10, -4 }, { -1834, 10, -4 }, { -5912, 10, -4 }, { -29756, 10, -4 }, { -45383, 10, -4 }, { -4456, 10, -3 } }, y { { -8994, 10, -4 }, { -26448, 10, -4 }, { 2064, 10, -4 }, { 24969, 10, -4 }, { 18432, 10, -4 }, { -37437, 10, -4 }, { -20772, 10, -4 }, { 3992, 10, -4 }, { 14367, 10, -4 }, { -1905, 10, -3 }, { 5366, 10, -4 }, { -34399, 10, -4 }, { -13548, 10, -4 }, { -14928, 10, -4 }, { -30805, 10, -4 }, { -479, 10, -4 }, { -1858, 10, -4 }, { 6775, 10, -4 }, { 27524, 10, -4 }, { 11682, 10, -4 }, { 19932, 10, -4 }, { 30306, 10, -4 }, { -45037, 10, -4 }, { 20702, 10, -4 }, { 27166, 10, -4 }, { 40477, 10, -4 }, { -22286, 10, -4 }, { -1541, 10, -3 }, { -17977, 10, -4 }, { -20457, 10, -4 }, { -3877, 10, -3 }, { -34669, 10, -4 }, { 4486, 10, -4 }, { 2559, 10, -4 }, { -934, 10, -4 }, { 3583, 10, -3 }, { 22114, 10, -4 }, { 40554, 10, -4 }, { -47852, 10, -4 }, { -53829, 10, -4 }, { -41289, 10, -4 }, { 21975, 10, -4 }, { 29015, 10, -4 }, { 24443, 10, -4 }, { 14882, 10, -4 }, { 4511, 10, -3 }, { 39046, 10, -4 }, { 47106, 10, -4 } }, z { { -4144, 10, -4 }, { 244, 10, -3 }, { -2502, 10, -3 }, { -1002, 10, -3 }, { 9789, 10, -4 }, { -645, 10, -4 }, { 1856, 10, -4 }, { -1, 10, -2 }, { -6328, 10, -4 }, { 5779, 10, -4 }, { 714, 10, -3 }, { -908, 10, -4 }, { -784, 10, -3 }, { 14196, 10, -4 }, { 2456, 10, -4 }, { -52, 10, -2 }, { 16837, 10, -4 }, { 10387, 10, -4 }, { -2073, 10, -4 }, { -17289, 10, -4 }, { 14645, 10, -4 }, { 8415, 10, -4 }, { -4216, 10, -4 }, { -19544, 10, -4 }, { 1381, 10, -4 }, { 8005, 10, -4 }, { 5981, 10, -4 }, { 15695, 10, -4 }, { -1751, 10, -3 }, { 2194, 10, -3 }, { 9865, 10, -4 }, { -7505, 10, -4 }, { -13201, 10, -4 }, { 26508, 10, -4 }, { 15312, 10, -4 }, { -6817, 10, -4 }, { 22756, 10, -4 }, { 11701, 10, -4 }, { -14734, 10, -4 }, { 205, 10, -3 }, { -2377, 10, -4 }, { 19007, 10, -4 }, { -26061, 10, -4 }, { -10034, 10, -4 }, { -24281, 10, -4 }, { 10773, 10, -4 }, { 16957, 10, -4 }, { 1104, 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 "01CB402500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 876549, 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 { 3553, 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 { "10708813 3 18118674650968530330", "11370993 70 18411972581275118296", "12104220 1 17546997994312888088", "12156800 1 16096208811835220471", "12422481 6 17537419739788522384", "12553582 1 17400383615636417735", "12633257 1 18263344924918171440", "12655364 131 17765666397243006850", "12788726 201 17831027088529675975", "12925494 130 17978233756208053305", "13402501 40 17610907781131684390", "13965767 371 18188478074164993674", "14081887 123 17981041126561097744", "14178342 30 18263927803150242980", "150020 26 17901412020613528809", "15420108 30 18338782430611392498", "192875 21 17537989660637615510", "19930381 70 17834950876346851585", "20567600 299 17907295447177790129", "20715895 44 17900237982903604599", "21860390 5 17768249016074201559", "22749437 52 18266173027543318282", "25265897 201 17629778781194181295", "463206 1 17398667294960074675", "56638632 10 17981586187997232936", "6443956 14 17617384982661545828" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50163, 10, -2 }, { 769, 10, -2 }, { 59, 10, -1 }, { 161, 10, -2 }, { 283, 10, -2 }, { 135, 10, -2 }, { 55, 10, -2 }, { -532, 10, -2 }, { -184, 10, -2 }, { -534, 10, -2 }, { -37, 10, -2 }, { 47, 10, -2 }, { -74, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1050573, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2831, 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 "2012.02.08" }, value ivec { 1, 19, 33, 18, 15, 54, 68, 44, 79, 76, 23, 38, 59, 40, 51, 29, 58, 65, 8, 24, 43, 55, 11, 48, 64, 14, 41, 61, 6, 49, 12, 30, 53, 4, 67, 63, 42, 73, 31, 20, 36, 39, 46, 5, 71, 60, 50, 37, 70, 47, 45, 66, 27, 16, 69, 34, 77, 26, 78, 3, 25, 35, 13, 72, 57, 21, 9, 62, 17, 32, 7, 75, 52, 56, 2, 74, 22, 10, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "10 0.28", "11 0.12", "12 0.3", "13 -0.15", "14 -0.15", "15 0.28", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.22", "20 0.42", "21 -0.15", "22 -0.15", "23 0.06", "24 0.06", "25 0.57", "26 0.06", "29 0.15", "3 -0.57", "30 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "42 0.37", "5 -0.55", "6 -0.51", "7 0.09", "8 0.08", "9 0.09" } }, { 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 { 9, 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 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 7 11 13 14 16 17 rings", "6 8 9 18 19 21 22 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }