PC-Compounds ::= { { id { id cid 70629178 }, 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 }, element { 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, 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, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 8, 35, 9, 36, 15, 49, 25, 59, 25, 7, 8, 11, 26, 9, 12, 27, 10, 28, 10, 29, 30, 31, 13, 32, 33, 14, 34, 16, 37, 15, 38, 17, 39, 19, 40, 18, 41, 42, 20, 43, 44, 21, 45, 46, 22, 47, 48, 23, 50, 51, 24, 52, 53, 25, 54, 55, 56, 57, 58 }, order { 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, double, 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 } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 8, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 9, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 10, bottom 6, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 7, bottom 10, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 14, bottom 17, below 39, parity any, type tetrahedral }, planar { left 12, ltop 7, lbottom 34, right 14, rtop 38, rbottom 15, parity opposite, type planar }, planar { left 13, ltop 11, lbottom 37, right 16, rtop 19, rbottom 40, 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, 57, 58, 59 }, conformers { { x { { 40116, 10, -4 }, { 42549, 10, -4 }, { -6222, 10, -4 }, { -2778, 10, -3 }, { -5809, 10, -4 }, { 20971, 10, -4 }, { 22142, 10, -4 }, { 35527, 10, -4 }, { 35128, 10, -4 }, { 43262, 10, -4 }, { 11488, 10, -4 }, { 10364, 10, -4 }, { 10147, 10, -4 }, { 2893, 10, -4 }, { -8953, 10, -4 }, { 1706, 10, -4 }, { -21842, 10, -4 }, { -25506, 10, -4 }, { -81, 10, -2 }, { -37926, 10, -4 }, { -5998, 10, -4 }, { -42024, 10, -4 }, { -16102, 10, -4 }, { -54318, 10, -4 }, { -15712, 10, -4 }, { 17507, 10, -4 }, { 23508, 10, -4 }, { 37046, 10, -4 }, { 33231, 10, -4 }, { 53598, 10, -4 }, { 43397, 10, -4 }, { 1571, 10, -4 }, { 14636, 10, -4 }, { 7802, 10, -4 }, { 49439, 10, -4 }, { 50722, 10, -4 }, { 16924, 10, -4 }, { 5424, 10, -4 }, { -10654, 10, -4 }, { 1893, 10, -4 }, { -30076, 10, -4 }, { -20807, 10, -4 }, { -172, 10, -2 }, { -27161, 10, -4 }, { -1815, 10, -3 }, { -8059, 10, -4 }, { -46283, 10, -4 }, { -36032, 10, -4 }, { 1667, 10, -4 }, { -66, 10, -2 }, { 4147, 10, -4 }, { -33752, 10, -4 }, { -44132, 10, -4 }, { -14225, 10, -4 }, { -26181, 10, -4 }, { -62853, 10, -4 }, { -52409, 10, -4 }, { -57086, 10, -4 }, { -27512, 10, -4 } }, y { { 3342, 10, -4 }, { -2228, 10, -3 }, { -44295, 10, -4 }, { 17562, 10, -4 }, { 1409, 10, -3 }, { 4829, 10, -4 }, { -10014, 10, -4 }, { 8653, 10, -4 }, { -10617, 10, -4 }, { 1899, 10, -4 }, { 7314, 10, -4 }, { -15222, 10, -4 }, { 21517, 10, -4 }, { -25594, 10, -4 }, { -30815, 10, -4 }, { 30857, 10, -4 }, { -30942, 10, -4 }, { -17196, 10, -4 }, { 28423, 10, -4 }, { -1744, 10, -3 }, { 37515, 10, -4 }, { -3622, 10, -4 }, { 35224, 10, -4 }, { -4436, 10, -4 }, { 21249, 10, -4 }, { 10596, 10, -4 }, { -16021, 10, -4 }, { 19493, 10, -4 }, { -10852, 10, -4 }, { -431, 10, -4 }, { 8619, 10, -4 }, { 3324, 10, -4 }, { 1334, 10, -4 }, { -1019, 10, -3 }, { 5912, 10, -4 }, { -22152, 10, -4 }, { 24459, 10, -4 }, { -30707, 10, -4 }, { -25027, 10, -4 }, { 40775, 10, -4 }, { -34748, 10, -4 }, { -38146, 10, -4 }, { -13177, 10, -4 }, { -10224, 10, -4 }, { 30234, 10, -4 }, { 17992, 10, -4 }, { -21817, 10, -4 }, { -24064, 10, -4 }, { -44186, 10, -4 }, { 48012, 10, -4 }, { 35975, 10, -4 }, { 852, 10, -4 }, { 2995, 10, -4 }, { 42264, 10, -4 }, { 37122, 10, -4 }, { -8596, 10, -4 }, { -10742, 10, -4 }, { 5541, 10, -4 }, { 8568, 10, -4 } }, z { { 1994, 10, -3 }, { -4093, 10, -4 }, { -14168, 10, -4 }, { -28921, 10, -4 }, { -24448, 10, -4 }, { 4711, 10, -4 }, { 829, 10, -4 }, { 7561, 10, -4 }, { -7436, 10, -4 }, { -376, 10, -3 }, { 16384, 10, -4 }, { -6717, 10, -4 }, { 21114, 10, -4 }, { -2661, 10, -4 }, { -10296, 10, -4 }, { 16473, 10, -4 }, { -1966, 10, -4 }, { 3707, 10, -4 }, { 5372, 10, -4 }, { 12676, 10, -4 }, { -6815, 10, -4 }, { 17786, 10, -4 }, { -18095, 10, -4 }, { 26711, 10, -4 }, { -23886, 10, -4 }, { -3994, 10, -4 }, { 9941, 10, -4 }, { 7674, 10, -4 }, { -18233, 10, -4 }, { -1006, 10, -4 }, { -12426, 10, -4 }, { 13962, 10, -4 }, { 25047, 10, -4 }, { -1601, 10, -3 }, { 20949, 10, -4 }, { -9361, 10, -4 }, { 29108, 10, -4 }, { 6597, 10, -4 }, { -19452, 10, -4 }, { 20912, 10, -4 }, { -8146, 10, -4 }, { 6262, 10, -4 }, { 9614, 10, -4 }, { -4602, 10, -4 }, { 9397, 10, -4 }, { 2116, 10, -4 }, { 7074, 10, -4 }, { 21214, 10, -4 }, { -19857, 10, -4 }, { -3674, 10, -4 }, { -10712, 10, -4 }, { 23416, 10, -4 }, { 9306, 10, -4 }, { -26273, 10, -4 }, { -1422, 10, -3 }, { 21264, 10, -4 }, { 35453, 10, -4 }, { 30258, 10, -4 }, { -32827, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435B73A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 306391, 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 { 66031, 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 { "10688039 33 18188788175019604395", "11244481 83 16737799148706248945", "11421498 54 16732700566958995401", "12156800 1 17621367538753713909", "13402501 40 18336820897719762749", "15210252 30 18048334515610391996", "20587220 17 17416407555235946105", "20600515 1 18198647572863258887", "238 59 17616232699055512309", "35225 105 17245783227143381453", "4409770 3 18339061723617680490", "5283178 26 18342179994433695005", "539174 4 17544757184981890039", "6287921 2 17259059026732032830" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 768, 10, -2 }, { 536, 10, -2 }, { 268, 10, -2 }, { 213, 10, -2 }, { 47, 10, -2 }, { 67, 10, -2 }, { -364, 10, -2 }, { -502, 10, -2 }, { 227, 10, -2 }, { 285, 10, -2 }, { 23, 10, -1 }, { 221, 10, -2 }, { 189, 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 { 945634, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2925, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 60, 31, 45, 120, 124, 57, 10, 80, 135, 30, 126, 20, 94, 41, 155, 136, 88, 36, 148, 33, 141, 153, 75, 81, 58, 152, 3, 151, 23, 107, 147, 110, 156, 145, 121, 6, 56, 99, 21, 35, 32, 16, 17, 46, 29, 50, 5, 129, 150, 98, 79, 117, 77, 84, 104, 112, 122, 130, 115, 76, 132, 40, 64, 92, 93, 138, 72, 63, 100, 61, 116, 48, 128, 66, 125, 95, 43, 54, 157, 83, 106, 114, 89, 24, 149, 131, 26, 97, 154, 91, 18, 53, 109, 19, 51, 12, 105, 96, 28, 69, 73, 123, 37, 143, 118, 78, 62, 55, 27, 9, 44, 142, 22, 15, 90, 74, 7, 70, 59, 103, 52, 119, 39, 13, 87, 86, 14, 42, 49, 82, 85, 127, 101, 111, 146, 133, 47, 2, 25, 113, 4, 144, 102, 140, 108, 68, 139, 67, 137, 34, 71, 38, 11, 8, 65, 134 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.68", "11 0.14", "12 -0.29", "13 -0.29", "14 -0.29", "15 0.42", "16 -0.29", "19 0.14", "2 -0.68", "23 0.06", "25 0.66", "3 -0.68", "34 0.15", "35 0.4", "36 0.4", "37 0.15", "38 0.15", "4 -0.65", "40 0.15", "49 0.4", "5 -0.57", "59 0.5", "7 0.14", "8 0.28", "9 0.28" } }, { 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 { 13, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 24 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "4 16 19 21 23 hydrophobe", "4 17 18 20 22 hydrophobe", "5 6 7 8 9 10 rings" } } }, count { heavy-atom 25, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }