PC-Compounds ::= { { id { id cid 21627504 }, 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 }, element { 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, h, h }, isotope { { aid 21, value 2 }, { aid 22, value 2 }, { aid 23, value 2 }, { aid 24, value 2 }, { aid 25, value 2 }, { aid 26, value 2 }, { aid 27, value 2 }, { aid 28, value 2 }, { aid 29, value 2 }, { aid 30, value 2 }, { aid 35, value 2 }, { aid 36, value 2 }, { aid 43, value 2 }, { aid 44, value 2 }, { aid 49, value 2 }, { aid 50, value 2 }, { aid 51, value 2 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 20, 54, 20, 4, 5, 21, 22, 6, 23, 24, 7, 25, 26, 10, 27, 28, 14, 29, 30, 9, 11, 31, 32, 12, 33, 34, 16, 35, 36, 13, 37, 38, 15, 39, 40, 17, 41, 42, 18, 43, 44, 19, 45, 46, 17, 47, 48, 49, 50, 51, 20, 52, 53 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 10, lbottom 47, right 17, rtop 13, rbottom 48, 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 }, conformers { { x { { 7244, 10, -3 }, { 6147, 10, -3 }, { -31501, 10, -4 }, { -44419, 10, -4 }, { -2094, 10, -3 }, { -55249, 10, -4 }, { -8107, 10, -4 }, { -12, 10, -4 }, { 12016, 10, -4 }, { -51402, 10, -4 }, { -12513, 10, -4 }, { 24597, 10, -4 }, { -24879, 10, -4 }, { 2196, 10, -4 }, { 36694, 10, -4 }, { -484, 10, -2 }, { -37267, 10, -4 }, { 14523, 10, -4 }, { 49377, 10, -4 }, { 61375, 10, -4 }, { -27117, 10, -4 }, { -33867, 10, -4 }, { -48425, 10, -4 }, { -42194, 10, -4 }, { -18264, 10, -4 }, { -25439, 10, -4 }, { -58056, 10, -4 }, { -64237, 10, -4 }, { -3396, 10, -4 }, { -10856, 10, -4 }, { -1944, 10, -4 }, { 2222, 10, -4 }, { 13798, 10, -4 }, { 9824, 10, -4 }, { -43226, 10, -4 }, { -59917, 10, -4 }, { -14529, 10, -4 }, { -10554, 10, -4 }, { 22907, 10, -4 }, { 26694, 10, -4 }, { -23099, 10, -4 }, { -26208, 10, -4 }, { 5305, 10, -4 }, { -2505, 10, -4 }, { 38439, 10, -4 }, { 34503, 10, -4 }, { -56386, 10, -4 }, { -37032, 10, -4 }, { 19696, 10, -4 }, { 1181, 10, -3 }, { 21512, 10, -4 }, { 47737, 10, -4 }, { 5173, 10, -3 }, { 80437, 10, -4 } }, y { { 3288, 10, -4 }, { -1563, 10, -4 }, { -15704, 10, -4 }, { -1374, 10, -3 }, { -23908, 10, -4 }, { -6196, 10, -4 }, { -26948, 10, -4 }, { 19226, 10, -4 }, { 13597, 10, -4 }, { 7881, 10, -4 }, { 19525, 10, -4 }, { 1359, 10, -3 }, { 24847, 10, -4 }, { -35607, 10, -4 }, { 8265, 10, -4 }, { 17252, 10, -4 }, { 24478, 10, -4 }, { -38722, 10, -4 }, { 787, 10, -3 }, { 2568, 10, -4 }, { -6035, 10, -4 }, { -20761, 10, -4 }, { -23551, 10, -4 }, { -8474, 10, -4 }, { -18634, 10, -4 }, { -33434, 10, -4 }, { -12134, 10, -4 }, { -5581, 10, -4 }, { -17447, 10, -4 }, { -31928, 10, -4 }, { 13079, 10, -4 }, { 29376, 10, -4 }, { 19605, 10, -4 }, { 3373, 10, -4 }, { 7259, 10, -4 }, { 12045, 10, -4 }, { 9403, 10, -4 }, { 25755, 10, -4 }, { 7393, 10, -4 }, { 23772, 10, -4 }, { 35268, 10, -4 }, { 19293, 10, -4 }, { -30527, 10, -4 }, { -45042, 10, -4 }, { 14519, 10, -4 }, { -1829, 10, -4 }, { 18413, 10, -4 }, { 30871, 10, -4 }, { -29517, 10, -4 }, { -44145, 10, -4 }, { -44915, 10, -4 }, { 1452, 10, -4 }, { 18001, 10, -4 }, { 28, 10, -4 } }, z { { -6578, 10, -4 }, { 12758, 10, -4 }, { -3065, 10, -4 }, { 4898, 10, -4 }, { 4414, 10, -4 }, { -291, 10, -3 }, { -3384, 10, -4 }, { -4324, 10, -4 }, { 3277, 10, -4 }, { -7622, 10, -4 }, { 4522, 10, -4 }, { -5432, 10, -4 }, { -2782, 10, -4 }, { 3893, 10, -4 }, { 2313, 10, -4 }, { 372, 10, -3 }, { 5695, 10, -4 }, { -444, 10, -3 }, { -6211, 10, -4 }, { 126, 10, -3 }, { -5696, 10, -4 }, { -12508, 10, -4 }, { 7732, 10, -4 }, { 14253, 10, -4 }, { 13657, 10, -4 }, { 7487, 10, -4 }, { -11701, 10, -4 }, { 3361, 10, -4 }, { -6206, 10, -4 }, { -12769, 10, -4 }, { -132, 10, -2 }, { -7823, 10, -4 }, { 12278, 10, -4 }, { 6593, 10, -4 }, { -14841, 10, -4 }, { -13153, 10, -4 }, { 8242, 10, -4 }, { 13345, 10, -4 }, { -14321, 10, -4 }, { -8922, 10, -4 }, { -5721, 10, -4 }, { -12109, 10, -4 }, { 13099, 10, -4 }, { 6908, 10, -4 }, { 11159, 10, -4 }, { 6023, 10, -4 }, { 11033, 10, -4 }, { 14508, 10, -4 }, { -7332, 10, -4 }, { -13552, 10, -4 }, { 1267, 10, -4 }, { -14941, 10, -4 }, { -9666, 10, -4 }, { -1923, 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 "014A027000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 3553, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20354, 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 { "10939801 23 18264205993126065616", "11200772 71 17972900312905648404", "11513181 2 18058729092302290367", "13402501 40 18413673521420763246", "14251740 79 18343305889892817209", "14251757 5 17976274743443601644", "14466204 15 18411700988933551632", "14647877 51 18196376909701448246", "15183329 4 18333730230246674216", "16719943 64 18408885169920529266", "20609170 92 18043242454214117013", "20721686 56 18336271163460215915", "21236236 1 18411983571969847464", "23559900 14 18269267036121687777", "338550 245 18335145284748160702", "373842 8 18336821971177341442", "5085150 59 18341322336820639650", "559249 180 18334574637960481361", "59755656 215 18412829071179880454", "6138700 20 18411135888098352871", "6437827 68 18410856555756428354" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39985, 10, -2 }, { 1531, 10, -2 }, { 441, 10, -2 }, { 86, 10, -2 }, { 2096, 10, -2 }, { 446, 10, -2 }, { -4, 10, -2 }, { -47, 10, -1 }, { 15, 10, -2 }, { -229, 10, -2 }, { -4, 10, -2 }, { 25, 10, -2 }, { -3, 10, -2 }, { -25, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 732761, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2525, 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, 88, 112, 69, 64, 86, 36, 63, 53, 141, 31, 56, 115, 7, 216, 24, 189, 16, 135, 205, 191, 6, 34, 209, 60, 107, 177, 142, 28, 207, 210, 70, 121, 87, 133, 192, 170, 104, 2, 139, 51, 42, 105, 187, 154, 49, 102, 156, 41, 119, 181, 129, 73, 228, 92, 137, 140, 144, 46, 66, 151, 48, 143, 145, 152, 5, 54, 111, 203, 74, 9, 226, 130, 157, 109, 55, 160, 204, 40, 83, 165, 213, 190, 27, 134, 201, 96, 214, 148, 125, 222, 219, 91, 167, 90, 230, 47, 183, 208, 8, 171, 149, 67, 23, 184, 44, 155, 118, 220, 59, 127, 33, 182, 158, 26, 61, 108, 198, 212, 21, 45, 185, 93, 224, 30, 57, 193, 100, 122, 113, 169, 58, 62, 79, 81, 35, 159, 106, 12, 215, 15, 99, 39, 50, 197, 29, 179, 132, 75, 17, 10, 120, 163, 80, 82, 101, 173, 175, 117, 4, 72, 110, 95, 162, 85, 103, 98, 174, 65, 153, 126, 225, 32, 194, 78, 94, 68, 188, 131, 76, 116, 178, 199, 71, 186, 25, 206, 43, 77, 20, 176, 97, 136, 3, 202, 52, 128, 84, 180, 146, 211, 195, 150, 138, 161, 218, 22, 223, 37, 229, 147, 18, 217, 172, 89, 11, 164, 166, 221, 13, 227, 38, 19, 200, 168, 124, 114, 196, 14, 123 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.65", "10 0.14", "13 0.14", "16 -0.29", "17 -0.29", "19 0.06", "2 -0.57", "20 0.66", "47 0.15", "48 0.15", "54 0.5" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "4", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "3 1 2 20 anion" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 17, covalent-unit 1, tautomers 1 } } }