PC-Compounds ::= { { id { id cid 17585170 }, 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 { s, o, o, o, o, o, o, o, n, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 23, 23, 23, 24, 24, 24, 27, 27, 27, 28, 29, 29, 30, 30, 30, 31, 31, 32 }, aid2 { 15, 18, 12, 17, 21, 22, 25, 26, 30, 26, 28, 32, 18, 22, 23, 21, 22, 24, 25, 27, 47, 13, 19, 20, 14, 33, 34, 15, 16, 17, 18, 21, 35, 36, 37, 38, 39, 40, 41, 42, 25, 43, 44, 26, 45, 46, 28, 48, 49, 29, 31, 50, 51, 52, 53, 32, 54, 55 }, order { single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 } }, 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 { { 2722, 10, -4 }, { -21944, 10, -4 }, { -34939, 10, -4 }, { 477, 10, -4 }, { 24622, 10, -4 }, { -1187, 10, -3 }, { -25095, 10, -4 }, { 50125, 10, -4 }, { 2093, 10, -4 }, { -17294, 10, -4 }, { 37653, 10, -4 }, { -34555, 10, -4 }, { -32854, 10, -4 }, { -20406, 10, -4 }, { -10564, 10, -4 }, { -16692, 10, -4 }, { -11379, 10, -4 }, { -439, 10, -3 }, { -40354, 10, -4 }, { -44095, 10, -4 }, { -24009, 10, -4 }, { -449, 10, -3 }, { 1523, 10, -3 }, { -23948, 10, -4 }, { 2604, 10, -3 }, { -20479, 10, -4 }, { 49735, 10, -4 }, { 49725, 10, -4 }, { 49387, 10, -4 }, { -8091, 10, -4 }, { 49594, 10, -4 }, { 50042, 10, -4 }, { -41706, 10, -4 }, { -3187, 10, -3 }, { -2105, 10, -4 }, { -13235, 10, -4 }, { -3435, 10, -3 }, { -50534, 10, -4 }, { -40592, 10, -4 }, { -53967, 10, -4 }, { -40056, 10, -4 }, { -45334, 10, -4 }, { 16153, 10, -4 }, { 1648, 10, -3 }, { -34798, 10, -4 }, { -2125, 10, -3 }, { 3783, 10, -3 }, { 58245, 10, -4 }, { 50405, 10, -4 }, { 49033, 10, -4 }, { -121, 10, -3 }, { -16899, 10, -4 }, { -2965, 10, -4 }, { 49433, 10, -4 }, { 50328, 10, -4 } }, y { { -16856, 10, -4 }, { -42435, 10, -4 }, { 10122, 10, -4 }, { 33116, 10, -4 }, { 1757, 10, -3 }, { 33576, 10, -4 }, { 51963, 10, -4 }, { -4705, 10, -4 }, { 9981, 10, -4 }, { 21754, 10, -4 }, { 46, 10, -2 }, { -35796, 10, -4 }, { -20495, 10, -4 }, { -15555, 10, -4 }, { -24475, 10, -4 }, { -2066, 10, -4 }, { -39246, 10, -4 }, { -1547, 10, -4 }, { -39357, 10, -4 }, { -41118, 10, -4 }, { 1017, 10, -3 }, { 22343, 10, -4 }, { 991, 10, -3 }, { 34595, 10, -4 }, { 11145, 10, -4 }, { 41097, 10, -4 }, { 4569, 10, -4 }, { -7327, 10, -4 }, { -20893, 10, -4 }, { 3909, 10, -3 }, { -27, 10, -1 }, { -1673, 10, -3 }, { -15235, 10, -4 }, { -18121, 10, -4 }, { -43263, 10, -4 }, { -4428, 10, -3 }, { -35287, 10, -4 }, { -35483, 10, -4 }, { -50225, 10, -4 }, { -36427, 10, -4 }, { -39324, 10, -4 }, { -51972, 10, -4 }, { 18637, 10, -4 }, { 1095, 10, -4 }, { 33108, 10, -4 }, { 41538, 10, -4 }, { -481, 10, -4 }, { 4036, 10, -4 }, { 13883, 10, -4 }, { -25794, 10, -4 }, { 32098, 10, -4 }, { 40317, 10, -4 }, { 48652, 10, -4 }, { -37563, 10, -4 }, { -1633, 10, -3 } }, z { { -12243, 10, -4 }, { 5972, 10, -4 }, { 3862, 10, -4 }, { -16152, 10, -4 }, { -173, 10, -4 }, { 16315, 10, -4 }, { 12259, 10, -4 }, { 15978, 10, -4 }, { -14634, 10, -4 }, { -6275, 10, -4 }, { -1439, 10, -3 }, { 3695, 10, -4 }, { 5532, 10, -4 }, { -1161, 10, -4 }, { -4907, 10, -4 }, { -4232, 10, -4 }, { -3237, 10, -4 }, { -10315, 10, -4 }, { -1009, 10, -3 }, { 14479, 10, -4 }, { -1733, 10, -4 }, { -12642, 10, -4 }, { -21072, 10, -4 }, { -4264, 10, -4 }, { -10546, 10, -4 }, { 8922, 10, -4 }, { -6458, 10, -4 }, { 2651, 10, -4 }, { 405, 10, -4 }, { 28974, 10, -4 }, { 13171, 10, -4 }, { 22309, 10, -4 }, { 1784, 10, -4 }, { 16208, 10, -4 }, { 972, 10, -4 }, { -1278, 10, -3 }, { -18289, 10, -4 }, { -1124, 10, -3 }, { -11488, 10, -4 }, { 13823, 10, -4 }, { 2451, 10, -3 }, { 13567, 10, -4 }, { -27644, 10, -4 }, { -27422, 10, -4 }, { -4447, 10, -4 }, { -12285, 10, -4 }, { -23186, 10, -4 }, { -13318, 10, -4 }, { -742, 10, -4 }, { -9219, 10, -4 }, { 33801, 10, -4 }, { 35348, 10, -4 }, { 2756, 10, -3 }, { 15429, 10, -4 }, { 331, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "010C541200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 625913, 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 { 61031, 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 { "10074138 170 18339638941178295769", "10258939 38 15940317858937998436", "10305334 12 17973994068913867378", "11456790 92 18191037888366213051", "11552529 35 18410571791051014428", "12788726 201 18264784310061106414", "13140716 1 18196953251663468533", "13631057 29 18263929994327596684", "13692114 37 18197779891244193615", "14705955 166 17844790522036676960", "14866123 147 18263075518356807830", "15042514 8 18337401525336568455", "15475509 35 17031363328742953243", "16110190 28 17972867074565499418", "16728300 4 17677332680607044867", "17818456 19 18409171004236063990", "20775530 9 18195531616997368718", "21703447 108 18122057873769308460", "22223350 30 18341047519085566025", "23559900 14 17188423097323761573", "345986 75 18262517121226631618", "3493558 16 13821960900838451106", "3886686 26 18120653522574776314", "4616759 239 18198600196154924154", "463206 1 17684088359395983042", "58807428 26 17905614302425577788", "6669772 16 9286472485397898568", "6679774 75 17321857173738594314", "6697151 62 17980470480543760391", "6823239 73 18270415918989135134", "79837 15 18194966244650847875", "9981440 41 17415546623907328804" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60637, 10, -2 }, { 977, 10, -2 }, { 735, 10, -2 }, { 199, 10, -2 }, { 1374, 10, -2 }, { 368, 10, -2 }, { 84, 10, -2 }, { -1057, 10, -2 }, { 377, 10, -2 }, { -957, 10, -2 }, { 345, 10, -2 }, { 103, 10, -2 }, { 128, 10, -2 }, { -19, 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 { 1294735, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3402, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 24, 77, 59, 67, 65, 74, 80, 53, 75, 78, 13, 15, 51, 68, 43, 38, 29, 58, 76, 11, 9, 17, 62, 71, 48, 55, 21, 69, 52, 47, 81, 32, 61, 50, 33, 40, 14, 66, 5, 39, 70, 22, 16, 41, 35, 42, 57, 44, 31, 26, 45, 37, 73, 23, 4, 34, 60, 10, 30, 27, 72, 64, 28, 79, 82, 46, 56, 8, 49, 19, 54, 36, 25, 7, 6, 20, 63, 2, 3, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 -0.42", "11 -0.73", "12 0.28", "13 0.18", "14 -0.18", "15 -0.14", "16 -0.09", "17 0.46", "18 0.1", "2 -0.56", "21 0.72", "22 0.69", "23 0.36", "24 0.36", "25 0.57", "26 0.66", "27 0.48", "28 -0.04", "29 -0.15", "3 -0.57", "30 0.28", "31 -0.15", "32 -0.01", "4 -0.57", "47 0.37", "5 -0.57", "50 0.15", "54 0.15", "55 0.15", "6 -0.43", "7 -0.57", "8 -0.28", "9 -0.42" } }, { 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 { 88, 10, -1 } }, { 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 { "12", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "3 12 19 20 hydrophobe", "5 1 14 15 16 18 rings", "5 8 28 29 31 32 rings", "6 2 12 13 14 15 17 rings", "6 9 10 16 18 21 22 rings" } } }, count { heavy-atom 32, 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 } } }