PC-Compound ::= { id { id cid 767111 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 16, 16, 16, 17 }, aid2 { 15, 17, 8, 5, 14, 15, 15, 31, 8, 18, 19, 8, 10, 11, 9, 12, 13, 16, 20, 21, 12, 22, 13, 23, 24, 25, 17, 26, 27, 28, 29, 30 }, order { single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { -51631, 10, -4 }, { -9273, 10, -4 }, { -2714, 10, -3 }, { -32841, 10, -4 }, { -13186, 10, -4 }, { 10253, 10, -4 }, { 37501, 10, -4 }, { -4529, 10, -4 }, { 52271, 10, -4 }, { 15439, 10, -4 }, { 1812, 10, -3 }, { 29253, 10, -4 }, { 31934, 10, -4 }, { -33636, 10, -4 }, { -35228, 10, -4 }, { 59207, 10, -4 }, { -46515, 10, -4 }, { -11696, 10, -4 }, { -10314, 10, -4 }, { 56487, 10, -4 }, { 54548, 10, -4 }, { 9427, 10, -4 }, { 13992, 10, -4 }, { 33475, 10, -4 }, { 38254, 10, -4 }, { -28039, 10, -4 }, { 5553, 10, -3 }, { 70004, 10, -4 }, { 57497, 10, -4 }, { -53096, 10, -4 }, { -41402, 10, -4 } }, y { { -2265, 10, -4 }, { 4777, 10, -4 }, { 1532, 10, -4 }, { -21171, 10, -4 }, { -353, 10, -4 }, { 205, 10, -4 }, { -2721, 10, -4 }, { 1797, 10, -4 }, { -4317, 10, -4 }, { -315, 10, -3 }, { 2158, 10, -4 }, { -4634, 10, -4 }, { 675, 10, -4 }, { 13736, 10, -4 }, { -8722, 10, -4 }, { 8753, 10, -4 }, { 13699, 10, -4 }, { -1052, 10, -3 }, { 6812, 10, -4 }, { -8108, 10, -4 }, { -11943, 10, -4 }, { -472, 10, -3 }, { 4809, 10, -4 }, { -7265, 10, -4 }, { 2208, 10, -4 }, { 22314, 10, -4 }, { 12579, 10, -4 }, { 7182, 10, -4 }, { 16464, 10, -4 }, { 22265, 10, -4 }, { -25613, 10, -4 } }, z { { 2703, 10, -4 }, { 14565, 10, -4 }, { -5175, 10, -4 }, { 1832, 10, -4 }, { -8632, 10, -4 }, { 229, 10, -3 }, { -162, 10, -4 }, { 3623, 10, -4 }, { -1493, 10, -4 }, { -10005, 10, -4 }, { 13412, 10, -4 }, { -11249, 10, -4 }, { 12168, 10, -4 }, { -5933, 10, -4 }, { -442, 10, -4 }, { -5246, 10, -4 }, { -2256, 10, -4 }, { -12431, 10, -4 }, { -16413, 10, -4 }, { 79, 10, -2 }, { -9046, 10, -4 }, { -18884, 10, -4 }, { 23095, 10, -4 }, { -20913, 10, -4 }, { 20876, 10, -4 }, { -9381, 10, -4 }, { -14826, 10, -4 }, { -6126, 10, -4 }, { 2342, 10, -4 }, { -2226, 10, -4 }, { 5325, 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 "000BB48700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 413166, 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 { 30446, 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 { "10366900 7 17704066279122975755", "10912923 1 17749101188817453712", "11287383 113 18410294739880030068", "11471102 20 16343695539311278272", "11796584 16 18340486669313285542", "12236239 1 17385722482614739527", "12500047 106 18412538799951911327", "13167823 11 17967527948145928170", "13760787 19 18334570231033801010", "13760787 5 15985101946409744328", "13862211 1 16056880200634008854", "14123238 8 15430037647422560492", "14251718 22 18334296487330285528", "14386348 63 17918277558183664991", "15242439 84 17989202633669738425", "15375358 24 17704067382961297279", "17834072 33 18186522129042095092", "17834076 25 17846779598336783716", "18186145 218 18334563659876204385", "200 152 15864066577063885071", "20279233 1 17846499231720189343", "20612939 158 16056592201422803032", "20645477 56 18409728431315112773", "20645477 70 16916788422810681446", "20681677 155 18186239519930248315", "21641784 216 17489044703339006368", "2297311 6 18412268333102837885", "23035841 295 18335421253434489754", "23175994 123 17489588974399814681", "23402539 116 16732980920664170630", "23402655 69 16226035674446306903", "23536379 177 18333449816364294866", "23557571 272 18341333309908199453", "23559900 14 18343302527202585926", "26918003 58 17703790323005355483", "2871803 45 17060341782409956116", "2916195 48 17748825237353763276", "300161 21 17458336438152617591", "34797466 226 18270413775383248612", "5104073 3 14635168866328553500", "542803 24 17967534562532427916", "602551 16 18336823199184345691", "69090 78 15213022652165463777", "7495541 125 18342175617904380832", "90127 26 17846208990377598216", "9971528 1 14261344765634032210" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33787, 10, -2 }, { 125, 10, -1 }, { 119, 10, -2 }, { 115, 10, -2 }, { 328, 10, -2 }, { 13, 10, -2 }, { -21, 10, -2 }, { -14, 10, -1 }, { 101, 10, -2 }, { -144, 10, -2 }, { 11, 10, -2 }, { 65, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 700734, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1966, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 31, 44, 81, 76, 25, 19, 66, 80, 7, 64, 60, 27, 35, 65, 30, 70, 83, 104, 63, 17, 47, 26, 94, 18, 74, 54, 9, 14, 28, 93, 62, 34, 79, 12, 73, 32, 69, 71, 77, 38, 109, 96, 105, 95, 110, 91, 11, 90, 3, 61, 58, 36, 6, 100, 24, 55, 1, 78, 4, 106, 102, 13, 98, 72, 68, 10, 87, 40, 46, 51, 57, 108, 85, 59, 50, 92, 33, 111, 42, 22, 75, 97, 21, 99, 39, 15, 84, 43, 56, 37, 48, 88, 52, 103, 101, 41, 16, 20, 67, 49, 53, 86, 107, 82, 89, 5, 29, 112, 23, 45, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "23", "1 -0.24", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.05", "15 0.64", "17 -0.05", "2 -0.57", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.52", "30 0.15", "31 0.4", "4 -0.85", "5 0.43", "6 0.09", "7 -0.14", "8 0.42", "9 0.14" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 16 hydrophobe", "1 2 acceptor", "1 4 donor", "3 3 4 15 cation", "5 1 3 14 15 17 rings", "6 6 7 10 11 12 13 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }