PC-Compounds ::= { { id { id cid 60060304 }, 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 }, element { o, 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, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 5, 6, 8, 37, 24, 56, 24, 6, 7, 25, 8, 26, 9, 27, 28, 11, 29, 10, 30, 31, 12, 32, 33, 13, 34, 14, 35, 36, 15, 38, 39, 40, 41, 16, 42, 43, 17, 44, 18, 45, 21, 46, 47, 20, 22, 48, 49, 23, 50, 51, 22, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 8, bottom 5, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 6, bottom 11, below 29, parity any, type tetrahedral }, planar { left 11, ltop 8, lbottom 34, right 13, rtop 15, rbottom 38, parity same, type planar }, planar { left 16, ltop 15, lbottom 44, right 17, rtop 18, rbottom 45, parity same, type planar }, planar { left 21, ltop 18, lbottom 52, right 22, rtop 19, rbottom 53, 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, 56 }, conformers { { x { { 11961, 10, -4 }, { 10287, 10, -4 }, { -19082, 10, -4 }, { -28659, 10, -4 }, { 873, 10, -4 }, { 14396, 10, -4 }, { -9847, 10, -4 }, { 17262, 10, -4 }, { -17589, 10, -4 }, { -28364, 10, -4 }, { 31617, 10, -4 }, { -36091, 10, -4 }, { 39901, 10, -4 }, { -46928, 10, -4 }, { 35908, 10, -4 }, { 36354, 10, -4 }, { 25552, 10, -4 }, { 11679, 10, -4 }, { -2655, 10, -4 }, { -12677, 10, -4 }, { 1608, 10, -4 }, { -4779, 10, -4 }, { -10367, 10, -4 }, { -2036, 10, -3 }, { -2642, 10, -4 }, { 20218, 10, -4 }, { -6312, 10, -4 }, { -16887, 10, -4 }, { 13028, 10, -4 }, { -22148, 10, -4 }, { -10536, 10, -4 }, { -35298, 10, -4 }, { -23718, 10, -4 }, { 35718, 10, -4 }, { -29185, 10, -4 }, { -4051, 10, -3 }, { 1262, 10, -3 }, { 50116, 10, -4 }, { -54207, 10, -4 }, { -42829, 10, -4 }, { -52307, 10, -4 }, { 26389, 10, -4 }, { 43268, 10, -4 }, { 46035, 10, -4 }, { 27054, 10, -4 }, { 11249, 10, -4 }, { 8889, 10, -4 }, { 7571, 10, -4 }, { -3652, 10, -4 }, { -22874, 10, -4 }, { -12103, 10, -4 }, { -501, 10, -4 }, { -12009, 10, -4 }, { -293, 10, -4 }, { -11529, 10, -4 }, { -25586, 10, -4 } }, y { { 30284, 10, -4 }, { 1044, 10, -4 }, { -24884, 10, -4 }, { -12748, 10, -4 }, { 28755, 10, -4 }, { 23072, 10, -4 }, { 1997, 10, -3 }, { 845, 10, -3 }, { 26294, 10, -4 }, { 17026, 10, -4 }, { 3917, 10, -4 }, { 23719, 10, -4 }, { 2598, 10, -4 }, { 14861, 10, -4 }, { 5568, 10, -4 }, { -6758, 10, -4 }, { -12181, 10, -4 }, { -6606, 10, -4 }, { -29785, 10, -4 }, { -23457, 10, -4 }, { -15153, 10, -4 }, { -25481, 10, -4 }, { -27584, 10, -4 }, { -20923, 10, -4 }, { 3751, 10, -3 }, { 27797, 10, -4 }, { 10217, 10, -4 }, { 17929, 10, -4 }, { 5051, 10, -4 }, { 35688, 10, -4 }, { 28919, 10, -4 }, { 14207, 10, -4 }, { 7785, 10, -4 }, { 1697, 10, -4 }, { 26318, 10, -4 }, { 33098, 10, -4 }, { -8341, 10, -4 }, { -668, 10, -4 }, { 12363, 10, -4 }, { 5501, 10, -4 }, { 19841, 10, -4 }, { 10865, 10, -4 }, { 12637, 10, -4 }, { -1145, 10, -3 }, { -21071, 10, -4 }, { 3405, 10, -4 }, { -5549, 10, -4 }, { -2772, 10, -3 }, { -40707, 10, -4 }, { -26202, 10, -4 }, { -12533, 10, -4 }, { -12804, 10, -4 }, { -31068, 10, -4 }, { -24789, 10, -4 }, { -38432, 10, -4 }, { -20447, 10, -4 } }, z { { -4544, 10, -4 }, { -24834, 10, -4 }, { -36432, 10, -4 }, { -19765, 10, -4 }, { -13501, 10, -4 }, { -16688, 10, -4 }, { -8286, 10, -4 }, { -14788, 10, -4 }, { 3473, 10, -4 }, { 9112, 10, -4 }, { -1513, 10, -3 }, { 20478, 10, -4 }, { -4651, 10, -4 }, { 25803, 10, -4 }, { 9518, 10, -4 }, { 18072, 10, -4 }, { 23897, 10, -4 }, { 2259, 10, -3 }, { 9787, 10, -4 }, { 97, 10, -4 }, { 29715, 10, -4 }, { 24013, 10, -4 }, { -14415, 10, -4 }, { -23523, 10, -4 }, { -18763, 10, -4 }, { -24482, 10, -4 }, { -492, 10, -3 }, { -16449, 10, -4 }, { -5363, 10, -4 }, { 105, 10, -4 }, { 11458, 10, -4 }, { 1094, 10, -4 }, { 12759, 10, -4 }, { -24971, 10, -4 }, { 28587, 10, -4 }, { 16912, 10, -4 }, { -23854, 10, -4 }, { -6443, 10, -4 }, { 18014, 10, -4 }, { 29739, 10, -4 }, { 33935, 10, -4 }, { 10238, 10, -4 }, { 13574, 10, -4 }, { 19654, 10, -4 }, { 29986, 10, -4 }, { 27053, 10, -4 }, { 121, 10, -2 }, { 6437, 10, -4 }, { 9397, 10, -4 }, { 3113, 10, -4 }, { 889, 10, -4 }, { 40117, 10, -4 }, { 29895, 10, -4 }, { -17605, 10, -4 }, { -15388, 10, -4 }, { -42283, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0394729000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 203996, 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 { 4573, 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 { "10816530 23 17845115002357898280", "11244481 83 12426519652314304219", "11578080 2 17274278252193683000", "12156800 1 17917428756924380235", "12788726 201 17913218830155135189", "13642711 20 14570932879982266397", "20600515 1 17478841346489957595", "238 59 11691017279189985898", "27425 322 17203030886345709337", "2803657 2 17969202564769026320", "35225 105 17266603544650672300", "445580 8 18262803956295972241", "6438718 38 18339376243882680722" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 628, 10, -2 }, { 44, 10, -1 }, { 39, 10, -1 }, { 151, 10, -2 }, { 13, 10, -2 }, { -27, 10, -1 }, { -238, 10, -2 }, { 45, 10, -1 }, { 65, 10, -2 }, { 2, 10, -2 }, { 301, 10, -2 }, { 257, 10, -2 }, { -328, 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 { 904778, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2856, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 84, 41, 171, 44, 175, 48, 148, 77, 143, 138, 4, 179, 72, 98, 172, 124, 105, 57, 100, 156, 16, 79, 118, 99, 2, 62, 26, 112, 108, 180, 83, 161, 92, 119, 11, 51, 89, 130, 65, 1, 55, 111, 22, 176, 10, 6, 122, 8, 142, 35, 61, 165, 93, 50, 106, 110, 90, 63, 94, 162, 9, 18, 174, 107, 117, 85, 151, 39, 7, 73, 126, 154, 177, 14, 170, 128, 164, 178, 75, 158, 132, 173, 38, 46, 159, 52, 91, 160, 146, 59, 125, 60, 101, 86, 33, 70, 134, 15, 157, 74, 53, 136, 104, 34, 97, 153, 120, 58, 43, 131, 47, 68, 54, 17, 145, 147, 144, 37, 169, 23, 181, 36, 29, 66, 96, 115, 56, 166, 71, 141, 42, 121, 5, 155, 167, 168, 21, 78, 69, 45, 127, 19, 150, 137, 81, 133, 114, 30, 113, 87, 32, 49, 140, 12, 64, 40, 76, 103, 24, 95, 13, 20, 80, 82, 139, 102, 109, 67, 129, 149, 152, 27, 135, 28, 31, 116, 163, 123, 25, 88 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.3", "11 -0.29", "13 -0.29", "15 0.28", "16 -0.29", "17 -0.29", "18 0.28", "19 0.14", "2 -0.68", "21 -0.29", "22 -0.29", "23 0.06", "24 0.66", "25 0.1", "26 0.1", "3 -0.65", "34 0.15", "37 0.4", "38 0.15", "4 -0.57", "44 0.15", "45 0.15", "5 -0.05", "52 0.15", "53 0.15", "56 0.5", "6 -0.05", "7 0.09", "8 0.51" } }, { 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 { 146, 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 { "9", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 19 20 22 23 hydrophobe", "4 7 9 10 12 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }