PC-Compounds ::= { { id { id cid 56671117 }, 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, o, o, 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, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 8, 39, 10, 43, 13, 44, 18, 49, 18, 7, 8, 24, 25, 9, 26, 27, 10, 28, 11, 29, 30, 13, 31, 12, 32, 33, 14, 34, 35, 16, 36, 15, 37, 38, 18, 40, 41, 17, 42, 19, 45, 20, 46, 47, 21, 48, 22, 50, 23, 51, 52, 53, 54, 55 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 10, below 28, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 8, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 10, bottom 16, below 36, parity any, type tetrahedral }, planar { left 16, ltop 13, lbottom 42, right 17, rtop 19, rbottom 45, parity same, type planar }, planar { left 20, ltop 19, lbottom 48, right 21, rtop 22, rbottom 50, 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 { { 40869, 10, -4 }, { 3945, 10, -3 }, { 53316, 10, -4 }, { -72301, 10, -4 }, { -66551, 10, -4 }, { 21384, 10, -4 }, { 7889, 10, -4 }, { 29009, 10, -4 }, { -2466, 10, -4 }, { 32289, 10, -4 }, { -15853, 10, -4 }, { -26088, 10, -4 }, { 40623, 10, -4 }, { -39599, 10, -4 }, { -49967, 10, -4 }, { 33176, 10, -4 }, { 24771, 10, -4 }, { -63537, 10, -4 }, { 2144, 10, -3 }, { 7594, 10, -4 }, { -2092, 10, -4 }, { -293, 10, -4 }, { -13061, 10, -4 }, { 19692, 10, -4 }, { 27636, 10, -4 }, { 9444, 10, -4 }, { 3612, 10, -4 }, { 22927, 10, -4 }, { 1466, 10, -4 }, { -4088, 10, -4 }, { 22948, 10, -4 }, { -14361, 10, -4 }, { -19716, 10, -4 }, { -27416, 10, -4 }, { -22338, 10, -4 }, { 42903, 10, -4 }, { -43371, 10, -4 }, { -38268, 10, -4 }, { 38232, 10, -4 }, { -51165, 10, -4 }, { -46526, 10, -4 }, { 34854, 10, -4 }, { 40863, 10, -4 }, { 57349, 10, -4 }, { 20411, 10, -4 }, { 28412, 10, -4 }, { 22962, 10, -4 }, { 5394, 10, -4 }, { -81259, 10, -4 }, { -11772, 10, -4 }, { 2477, 10, -4 }, { 767, 10, -3 }, { -16053, 10, -4 }, { -21331, 10, -4 }, { -11559, 10, -4 } }, y { { 24677, 10, -4 }, { 9366, 10, -4 }, { 656, 10, -4 }, { -586, 10, -4 }, { 1618, 10, -4 }, { 28906, 10, -4 }, { 23874, 10, -4 }, { 18698, 10, -4 }, { 19993, 10, -4 }, { 5698, 10, -4 }, { 1552, 10, -3 }, { 12649, 10, -4 }, { -479, 10, -3 }, { 8523, 10, -4 }, { 531, 10, -3 }, { -985, 10, -3 }, { -20309, 10, -4 }, { 1905, 10, -4 }, { -28793, 10, -4 }, { -34504, 10, -4 }, { -32167, 10, -4 }, { -23556, 10, -4 }, { -22838, 10, -4 }, { 37965, 10, -4 }, { 3218, 10, -3 }, { 1547, 10, -3 }, { 31904, 10, -4 }, { 16145, 10, -4 }, { 11848, 10, -4 }, { 2856, 10, -3 }, { 1008, 10, -4 }, { 6571, 10, -4 }, { 2337, 10, -3 }, { 21565, 10, -4 }, { 4653, 10, -4 }, { -13156, 10, -4 }, { 16587, 10, -4 }, { -235, 10, -4 }, { 32561, 10, -4 }, { 13979, 10, -4 }, { -3218, 10, -4 }, { -4381, 10, -4 }, { 1263, 10, -4 }, { 4108, 10, -4 }, { -22959, 10, -4 }, { -37266, 10, -4 }, { -23368, 10, -4 }, { -41002, 10, -4 }, { -2704, 10, -4 }, { -36844, 10, -4 }, { -1339, 10, -3 }, { -27616, 10, -4 }, { -32756, 10, -4 }, { -18674, 10, -4 }, { -16427, 10, -4 } }, z { { -8472, 10, -4 }, { 16244, 10, -4 }, { -673, 10, -3 }, { -14348, 10, -4 }, { 7555, 10, -4 }, { 5271, 10, -4 }, { 10591, 10, -4 }, { -3285, 10, -4 }, { -7, 10, -4 }, { 4385, 10, -4 }, { 5899, 10, -4 }, { -5116, 10, -4 }, { -326, 10, -3 }, { 812, 10, -4 }, { -9948, 10, -4 }, { -15402, 10, -4 }, { -15848, 10, -4 }, { -4281, 10, -4 }, { -3915, 10, -4 }, { -4906, 10, -4 }, { 4076, 10, -4 }, { 16227, 10, -4 }, { 24457, 10, -4 }, { -698, 10, -4 }, { 13671, 10, -4 }, { 17449, 10, -4 }, { 16739, 10, -4 }, { -12028, 10, -4 }, { -6197, 10, -4 }, { -6662, 10, -4 }, { 7651, 10, -4 }, { 12043, 10, -4 }, { 12513, 10, -4 }, { -11362, 10, -4 }, { -11618, 10, -4 }, { 3447, 10, -4 }, { 7229, 10, -4 }, { 7287, 10, -4 }, { -13516, 10, -4 }, { -16547, 10, -4 }, { -15908, 10, -4 }, { -24663, 10, -4 }, { 2143, 10, -3 }, { 1419, 10, -4 }, { -25454, 10, -4 }, { -375, 10, -3 }, { 544, 10, -3 }, { -13344, 10, -4 }, { -10957, 10, -4 }, { 2449, 10, -4 }, { 13225, 10, -4 }, { 22567, 10, -4 }, { 28014, 10, -4 }, { 18606, 10, -4 }, { 33204, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0360BB8D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 237537, 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 { 50827, 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 { "10316853 100 18409172142708449791", "10816530 23 17696460063603803185", "12596602 18 16343701054060011505", "12838863 1 18338789006190673434", "13402501 40 18408891758146672955", "13533116 47 18060139847324896713", "1361 2 18272652333570121303", "13617811 41 17458062652249036117", "13773456 30 18125996315661697952", "14681490 219 18342457002882405321", "14931854 50 18339090272006782966", "15003188 105 18267305326767140806", "15110567 62 18413390908509665279", "19026451 147 18193266395522296515", "20567600 347 18260544472527519979", "20645477 70 18409728460715706701", "20775438 99 18201143417325816447", "21197605 99 18198623431248214175", "21304304 249 18337100182405603354", "238 59 18338526222594688578", "437795 51 18335152973235596763", "444735 86 18338503150520777197", "463206 1 18130217259401306605", "484989 97 18337125552023540238", "59755656 215 18186793670144701773" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44398, 10, -2 }, { 1299, 10, -2 }, { 423, 10, -2 }, { 163, 10, -2 }, { 2588, 10, -2 }, { 221, 10, -2 }, { 55, 10, -2 }, { -346, 10, -2 }, { -508, 10, -2 }, { -351, 10, -2 }, { 79, 10, -2 }, { 4, 10, -2 }, { 92, 10, -2 }, { 127, 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 { 839711, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2723, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 173, 198, 132, 113, 48, 171, 9, 165, 80, 153, 54, 160, 51, 72, 10, 122, 53, 201, 104, 91, 169, 37, 77, 90, 52, 174, 57, 189, 19, 93, 67, 205, 120, 139, 218, 95, 42, 147, 107, 117, 125, 46, 134, 79, 212, 76, 16, 2, 172, 64, 7, 32, 109, 97, 101, 220, 83, 121, 75, 74, 167, 30, 145, 204, 127, 102, 148, 151, 85, 217, 62, 73, 156, 115, 141, 5, 159, 190, 50, 20, 108, 202, 3, 66, 58, 33, 149, 219, 140, 131, 135, 175, 194, 144, 29, 200, 183, 163, 44, 69, 142, 60, 22, 98, 71, 206, 47, 8, 221, 130, 38, 63, 81, 39, 195, 68, 70, 146, 119, 184, 197, 216, 103, 178, 27, 137, 157, 193, 188, 158, 179, 162, 124, 96, 45, 49, 86, 192, 78, 21, 15, 114, 129, 55, 123, 105, 43, 99, 118, 155, 23, 191, 180, 88, 196, 13, 31, 176, 186, 211, 17, 185, 35, 150, 82, 128, 87, 177, 41, 40, 154, 187, 168, 34, 207, 25, 12, 215, 136, 208, 214, 133, 170, 106, 199, 92, 182, 116, 28, 18, 203, 59, 61, 161, 110, 4, 26, 112, 56, 213, 181, 166, 100, 36, 24, 11, 6, 209, 111, 14, 84, 143, 152, 126, 138, 94, 164, 89, 65, 210 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.68", "10 0.28", "13 0.42", "15 0.06", "16 -0.29", "17 -0.29", "18 0.66", "19 0.28", "2 -0.68", "20 -0.29", "21 -0.29", "22 0.14", "3 -0.68", "39 0.4", "4 -0.65", "42 0.15", "43 0.4", "44 0.4", "45 0.15", "48 0.15", "49 0.5", "5 -0.57", "50 0.15", "8 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 { 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 23 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 18 anion" } } }, count { heavy-atom 23, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }