PC-Compounds ::= { { id { id cid 5283146 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 5, 42, 6, 43, 24, 58, 24, 6, 7, 25, 8, 26, 12, 27, 28, 15, 29, 30, 10, 11, 31, 32, 13, 33, 34, 14, 35, 36, 13, 37, 38, 17, 39, 40, 16, 41, 18, 44, 45, 46, 47, 21, 48, 49, 20, 22, 50, 51, 23, 52, 53, 22, 54, 55, 24, 56, 57 }, order { 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, single, single, double, 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 } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 25, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 5, bottom 8, below 26, parity any, type tetrahedral }, planar { left 12, ltop 7, lbottom 37, right 13, rtop 10, rbottom 38, parity same, type planar }, planar { left 15, ltop 8, lbottom 41, right 16, rtop 18, rbottom 44, parity same, type planar }, planar { left 21, ltop 18, lbottom 54, right 22, rtop 19, rbottom 55, 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 }, conformers { { x { { -189, 10, -4 }, { 5028, 10, -4 }, { 16195, 10, -4 }, { -288, 10, -4 }, { -3902, 10, -4 }, { 8855, 10, -4 }, { -10344, 10, -4 }, { 19884, 10, -4 }, { -36354, 10, -4 }, { -34851, 10, -4 }, { -35555, 10, -4 }, { -24401, 10, -4 }, { -35309, 10, -4 }, { -3738, 10, -3 }, { 33358, 10, -4 }, { 40672, 10, -4 }, { -36965, 10, -4 }, { 3721, 10, -3 }, { 12946, 10, -4 }, { 3215, 10, -4 }, { 37439, 10, -4 }, { 27054, 10, -4 }, { 6658, 10, -4 }, { 7025, 10, -4 }, { -1104, 10, -3 }, { 12937, 10, -4 }, { -4636, 10, -4 }, { -10249, 10, -4 }, { 2128, 10, -3 }, { 16653, 10, -4 }, { -45968, 10, -4 }, { -28554, 10, -4 }, { -25695, 10, -4 }, { -43022, 10, -4 }, { -43345, 10, -4 }, { -2592, 10, -3 }, { -25637, 10, -4 }, { -45088, 10, -4 }, { -29526, 10, -4 }, { -46983, 10, -4 }, { 37575, 10, -4 }, { 4659, 10, -4 }, { 12794, 10, -4 }, { 50336, 10, -4 }, { -44941, 10, -4 }, { -38273, 10, -4 }, { -27371, 10, -4 }, { 27816, 10, -4 }, { 44737, 10, -4 }, { 9559, 10, -4 }, { 12229, 10, -4 }, { 2779, 10, -4 }, { -6804, 10, -4 }, { 47263, 10, -4 }, { 28845, 10, -4 }, { 16369, 10, -4 }, { -799, 10, -4 }, { 1627, 10, -3 } }, y { { 44734, 10, -4 }, { 14088, 10, -4 }, { -22764, 10, -4 }, { -10977, 10, -4 }, { 32178, 10, -4 }, { 2592, 10, -3 }, { 23646, 10, -4 }, { 22238, 10, -4 }, { -1962, 10, -4 }, { 12039, 10, -4 }, { -13188, 10, -4 }, { 2815, 10, -3 }, { 22984, 10, -4 }, { -26911, 10, -4 }, { 19922, 10, -4 }, { 8678, 10, -4 }, { -3806, 10, -3 }, { -4261, 10, -4 }, { -17288, 10, -4 }, { -27538, 10, -4 }, { -16473, 10, -4 }, { -22322, 10, -4 }, { -32048, 10, -4 }, { -20786, 10, -4 }, { 34151, 10, -4 }, { 33004, 10, -4 }, { 24317, 10, -4 }, { 13061, 10, -4 }, { 3044, 10, -3 }, { 13589, 10, -4 }, { -2584, 10, -4 }, { -3557, 10, -4 }, { 12543, 10, -4 }, { 13776, 10, -4 }, { -11659, 10, -4 }, { -12726, 10, -4 }, { 36126, 10, -4 }, { 26777, 10, -4 }, { -28588, 10, -4 }, { -27282, 10, -4 }, { 28427, 10, -4 }, { 43039, 10, -4 }, { 11054, 10, -4 }, { 89, 10, -2 }, { -36858, 10, -4 }, { -47778, 10, -4 }, { -38164, 10, -4 }, { -3684, 10, -4 }, { -5882, 10, -4 }, { -14847, 10, -4 }, { -8018, 10, -4 }, { -3637, 10, -3 }, { -23134, 10, -4 }, { -2089, 10, -3 }, { -31088, 10, -4 }, { -37124, 10, -4 }, { -39283, 10, -4 }, { -15399, 10, -4 } }, z { { 2975, 10, -4 }, { -15945, 10, -4 }, { 28196, 10, -4 }, { 17931, 10, -4 }, { -2905, 10, -4 }, { -8811, 10, -4 }, { 811, 10, -3 }, { 1272, 10, -4 }, { 1029, 10, -4 }, { -5022, 10, -4 }, { -9362, 10, -4 }, { 11085, 10, -4 }, { 5241, 10, -4 }, { -2863, 10, -4 }, { -5017, 10, -4 }, { -4617, 10, -4 }, { -13191, 10, -4 }, { 2167, 10, -4 }, { -11788, 10, -4 }, { -5831, 10, -4 }, { -6622, 10, -4 }, { -12792, 10, -4 }, { 8359, 10, -4 }, { 184, 10, -2 }, { -10989, 10, -4 }, { -16139, 10, -4 }, { 17458, 10, -4 }, { 5318, 10, -4 }, { 8401, 10, -4 }, { 7119, 10, -4 }, { 6291, 10, -4 }, { 858, 10, -3 }, { -1102, 10, -3 }, { -1214, 10, -3 }, { -1693, 10, -3 }, { -14562, 10, -4 }, { 18362, 10, -4 }, { 8082, 10, -4 }, { 4597, 10, -4 }, { 2412, 10, -4 }, { -10347, 10, -4 }, { 1122, 10, -3 }, { -20945, 10, -4 }, { -9637, 10, -4 }, { -2059, 10, -3 }, { -833, 10, -3 }, { -18461, 10, -4 }, { 7679, 10, -4 }, { 10006, 10, -4 }, { -21934, 10, -4 }, { -6098, 10, -4 }, { -12325, 10, -4 }, { -5864, 10, -4 }, { -8219, 10, -4 }, { -18958, 10, -4 }, { 8369, 10, -4 }, { 11841, 10, -4 }, { 34675, 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 "00509D4A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 179232, 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 { 50805, 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 { "12038231 1 18340211782367221823", "12596599 1 17985560952574743616", "13122387 1 17473829424745558949", "13383661 66 17127928908114229678", "17977149 70 17694516840342690862", "19930381 70 17693374855888540199", "21673915 165 18341897346767876028", "21857420 4 14682392022762533743", "463206 1 18410580582638455905" } }, { 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 }, { 75, 10, -1 }, { 602, 10, -2 }, { 166, 10, -2 }, { 201, 10, -2 }, { 135, 10, -2 }, { -97, 10, -2 }, { -223, 10, -2 }, { 194, 10, -2 }, { 248, 10, -2 }, { -3, 10, -2 }, { -39, 10, -2 }, { -124, 10, -2 }, { -17, 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 { 889247, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2887, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 87, 119, 101, 39, 77, 124, 117, 10, 22, 51, 24, 8, 5, 129, 153, 107, 35, 130, 3, 72, 134, 73, 142, 36, 125, 131, 14, 123, 82, 29, 48, 141, 159, 150, 47, 26, 42, 98, 63, 16, 81, 54, 126, 143, 154, 151, 28, 157, 49, 156, 4, 58, 144, 152, 84, 145, 75, 114, 44, 146, 50, 92, 74, 133, 116, 37, 120, 70, 105, 148, 45, 64, 61, 59, 53, 89, 136, 138, 56, 9, 102, 46, 118, 135, 60, 108, 140, 78, 62, 104, 149, 100, 41, 71, 99, 127, 11, 110, 32, 121, 27, 7, 103, 34, 83, 43, 113, 132, 112, 19, 93, 40, 137, 86, 55, 96, 79, 139, 68, 111, 6, 155, 13, 128, 57, 69, 85, 15, 31, 17, 76, 94, 33, 90, 12, 147, 23, 38, 18, 91, 66, 52, 158, 21, 115, 30, 2, 67, 122, 65, 95, 109, 80, 25, 97, 106, 88, 20 } } } } }, 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 0.14", "12 -0.29", "13 -0.29", "15 -0.29", "16 -0.29", "18 0.28", "19 0.14", "2 -0.68", "21 -0.29", "22 -0.29", "23 0.06", "24 0.66", "3 -0.65", "37 0.15", "38 0.15", "4 -0.57", "41 0.15", "42 0.4", "43 0.4", "44 0.15", "5 0.28", "54 0.15", "55 0.15", "58 0.5", "6 0.28", "7 0.14", "8 0.14" } }, { 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 { 15, 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 { "10", "1 1 acceptor", "1 1 donor", "1 17 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 19 20 22 23 hydrophobe", "5 9 10 11 13 14 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }