PC-Compounds ::= { { id { id cid 148386 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 11, 15, 14, 38, 14, 15, 22, 42, 22, 8, 9, 11, 23, 10, 24, 25, 13, 26, 27, 12, 28, 29, 30, 31, 14, 32, 33, 34, 35, 36, 16, 17, 18, 19, 22, 20, 37, 21, 39, 21, 40, 41 }, order { single, single, single, single, double, double, 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, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 23, parity any, type tetrahedral } }, 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 }, conformers { { x { { 6125, 10, -4 }, { -50865, 10, -4 }, { -45443, 10, -4 }, { 15414, 10, -4 }, { 5236, 10, -4 }, { 2507, 10, -4 }, { -146, 10, -2 }, { -21665, 10, -4 }, { -7668, 10, -4 }, { -29337, 10, -4 }, { -4655, 10, -4 }, { -3664, 10, -3 }, { -17091, 10, -4 }, { -44586, 10, -4 }, { 15488, 10, -4 }, { 26144, 10, -4 }, { 23215, 10, -4 }, { 39295, 10, -4 }, { 33438, 10, -4 }, { 49517, 10, -4 }, { 4659, 10, -3 }, { 9579, 10, -4 }, { -22255, 10, -4 }, { -14319, 10, -4 }, { -28846, 10, -4 }, { 196, 10, -4 }, { -2699, 10, -4 }, { -36517, 10, -4 }, { -22518, 10, -4 }, { -508, 10, -4 }, { -959, 10, -3 }, { -43593, 10, -4 }, { -2938, 10, -3 }, { -25567, 10, -4 }, { -20922, 10, -4 }, { -11766, 10, -4 }, { 41707, 10, -4 }, { -56053, 10, -4 }, { 31323, 10, -4 }, { 59757, 10, -4 }, { 54551, 10, -4 }, { -3959, 10, -4 } }, y { { -11638, 10, -4 }, { 26464, 10, -4 }, { 1677, 10, -3 }, { -6143, 10, -4 }, { 14378, 10, -4 }, { 2053, 10, -3 }, { -24194, 10, -4 }, { -1285, 10, -3 }, { -34209, 10, -4 }, { -2943, 10, -4 }, { -18229, 10, -4 }, { 7496, 10, -4 }, { -41155, 10, -4 }, { 17123, 10, -4 }, { -6011, 10, -4 }, { 531, 10, -4 }, { 10892, 10, -4 }, { -3878, 10, -4 }, { 16844, 10, -4 }, { 2074, 10, -4 }, { 12433, 10, -4 }, { 15717, 10, -4 }, { -29636, 10, -4 }, { -7412, 10, -4 }, { -17253, 10, -4 }, { -29166, 10, -4 }, { -419, 10, -2 }, { -8372, 10, -4 }, { 2338, 10, -4 }, { -26466, 10, -4 }, { -11422, 10, -4 }, { 253, 10, -3 }, { 13274, 10, -4 }, { -45663, 10, -4 }, { -3423, 10, -3 }, { -49122, 10, -4 }, { -11954, 10, -4 }, { 32745, 10, -4 }, { 24953, 10, -4 }, { -136, 10, -3 }, { 17072, 10, -4 }, { 17617, 10, -4 } }, z { { 5088, 10, -4 }, { -5082, 10, -4 }, { 14727, 10, -4 }, { 25421, 10, -4 }, { -18255, 10, -4 }, { 3455, 10, -4 }, { 1483, 10, -4 }, { -6351, 10, -4 }, { -8002, 10, -4 }, { 2472, 10, -4 }, { 11623, 10, -4 }, { -5989, 10, -4 }, { -17749, 10, -4 }, { 2531, 10, -4 }, { 1321, 10, -3 }, { 5202, 10, -4 }, { -3666, 10, -4 }, { 6676, 10, -4 }, { -11059, 10, -4 }, { -716, 10, -4 }, { -9583, 10, -4 }, { -5435, 10, -4 }, { 7173, 10, -4 }, { -12418, 10, -4 }, { -13361, 10, -4 }, { -13748, 10, -4 }, { -1959, 10, -4 }, { 8739, 10, -4 }, { 9217, 10, -4 }, { 17582, 10, -4 }, { 18629, 10, -4 }, { -12847, 10, -4 }, { -11816, 10, -4 }, { -12495, 10, -4 }, { -25296, 10, -4 }, { -23047, 10, -4 }, { 13541, 10, -4 }, { 384, 10, -4 }, { -17983, 10, -4 }, { 431, 10, -4 }, { -15332, 10, -4 }, { -19348, 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 "000243A200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 505028, 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 { 50863, 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 { "10382601 240 18044661893117127939", "11578080 2 17987509493796847928", "12788726 201 18121767585731274475", "13583140 156 16987431117651864210", "14251751 93 18335703909316333559", "1601671 61 18261673683954296424", "16752209 62 18270387412821348015", "17093844 170 18270968938550302214", "18186145 218 16516515763769851826", "21524375 3 18408319995548419443", "23402539 116 18042400400205755498", "23402655 69 18261115218569074972", "23557571 272 17552334984381560483", "23559900 14 18272374209264188640", "23598291 2 18188755253800517890", "38695281 34 18340770325995609135", "633830 44 17604149332949813074", "6438718 38 18337111275404191614", "70251023 43 17763180645412042555", "7832392 63 18262797488106690842" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41753, 10, -2 }, { 929, 10, -2 }, { 374, 10, -2 }, { 158, 10, -2 }, { 37, 10, -2 }, { 312, 10, -2 }, { 34, 10, -2 }, { -708, 10, -2 }, { -67, 10, -2 }, { 503, 10, -2 }, { -167, 10, -2 }, { -25, 10, -2 }, { 45, 10, -2 }, { -18, 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 { 850278, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 241, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 95, 91, 23, 86, 70, 47, 94, 81, 59, 79, 5, 83, 46, 108, 111, 25, 42, 104, 72, 39, 67, 11, 114, 74, 89, 28, 96, 52, 60, 92, 6, 116, 17, 76, 84, 99, 87, 26, 101, 12, 45, 8, 117, 9, 58, 27, 115, 102, 75, 69, 66, 63, 32, 7, 43, 61, 71, 110, 49, 29, 53, 41, 65, 97, 80, 103, 36, 37, 68, 77, 93, 31, 106, 16, 18, 48, 10, 88, 57, 14, 50, 54, 33, 22, 90, 98, 34, 35, 64, 2, 112, 105, 21, 13, 24, 51, 4, 107, 82, 113, 100, 73, 109, 62, 55, 56, 38, 19, 20, 85, 30, 15, 120, 118, 40, 78, 3, 44, 119 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.43", "11 0.28", "12 0.06", "14 0.66", "15 0.63", "16 0.09", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.63", "3 -0.57", "37 0.15", "38 0.5", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.5", "5 -0.65", "6 -0.57" } }, { 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 { 1, 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 { "10", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 2 3 14 anion", "3 5 6 22 anion", "5 7 8 9 10 12 hydrophobe", "6 16 17 18 19 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }