PC-Compounds ::= { { id { id cid 52789166 }, 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, n, n, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 29 }, aid2 { 19, 26, 18, 28, 29, 6, 7, 10, 8, 18, 37, 9, 30, 31, 8, 11, 12, 14, 15, 32, 33, 34, 13, 35, 16, 36, 16, 38, 20, 39, 21, 40, 41, 18, 19, 22, 24, 23, 42, 23, 43, 25, 44, 45, 27, 46, 27, 47, 28, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, 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, 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 { { -19659, 10, -4 }, { -12149, 10, -4 }, { -10763, 10, -4 }, { 2416, 10, -3 }, { 1045, 10, -4 }, { 30197, 10, -4 }, { 25351, 10, -4 }, { 14052, 10, -4 }, { 20662, 10, -4 }, { 16827, 10, -4 }, { 38062, 10, -4 }, { 15461, 10, -4 }, { 39472, 10, -4 }, { 1185, 10, -3 }, { 2063, 10, -3 }, { 28172, 10, -4 }, { -22906, 10, -4 }, { -10986, 10, -4 }, { -26852, 10, -4 }, { 3006, 10, -4 }, { 11787, 10, -4 }, { -30419, 10, -4 }, { 2975, 10, -4 }, { -38311, 10, -4 }, { -41878, 10, -4 }, { -26416, 10, -4 }, { -45825, 10, -4 }, { -16418, 10, -4 }, { -1127, 10, -4 }, { 33009, 10, -4 }, { 39614, 10, -4 }, { 14931, 10, -4 }, { 2256, 10, -3 }, { 7228, 10, -4 }, { 4698, 10, -3 }, { 6962, 10, -4 }, { 702, 10, -4 }, { 49368, 10, -4 }, { 11767, 10, -4 }, { 27437, 10, -4 }, { 29278, 10, -4 }, { -3863, 10, -4 }, { 11747, 10, -4 }, { -27446, 10, -4 }, { -3922, 10, -4 }, { -41464, 10, -4 }, { -47723, 10, -4 }, { -3428, 10, -3 }, { -30946, 10, -4 }, { -54735, 10, -4 }, { -8397, 10, -4 }, { -21399, 10, -4 }, { 7204, 10, -4 }, { -5703, 10, -4 }, { 2742, 10, -4 } }, y { { -3452, 10, -4 }, { 28636, 10, -4 }, { 15694, 10, -4 }, { -4473, 10, -4 }, { 9233, 10, -4 }, { -1664, 10, -3 }, { 76, 10, -2 }, { 14312, 10, -4 }, { -23898, 10, -4 }, { -4815, 10, -4 }, { 12792, 10, -4 }, { 26217, 10, -4 }, { 24698, 10, -4 }, { -33349, 10, -4 }, { -21179, 10, -4 }, { 31411, 10, -4 }, { 824, 10, -3 }, { 16315, 10, -4 }, { -1372, 10, -4 }, { -40082, 10, -4 }, { -27912, 10, -4 }, { 10234, 10, -4 }, { -37364, 10, -4 }, { -8994, 10, -4 }, { 2613, 10, -4 }, { -1392, 10, -4 }, { -7001, 10, -4 }, { 3385, 10, -4 }, { 20543, 10, -4 }, { -23219, 10, -4 }, { -1471, 10, -3 }, { 5227, 10, -4 }, { -10198, 10, -4 }, { -994, 10, -3 }, { 7762, 10, -4 }, { 31567, 10, -4 }, { -636, 10, -4 }, { 28745, 10, -4 }, { -35556, 10, -4 }, { -13835, 10, -4 }, { 40639, 10, -4 }, { -47433, 10, -4 }, { -2578, 10, -3 }, { 17678, 10, -4 }, { -42593, 10, -4 }, { -16579, 10, -4 }, { 4157, 10, -4 }, { 6175, 10, -4 }, { -10829, 10, -4 }, { -12948, 10, -4 }, { -4009, 10, -4 }, { 4771, 10, -4 }, { 13503, 10, -4 }, { 22237, 10, -4 }, { 30063, 10, -4 } }, z { { -10304, 10, -4 }, { 7309, 10, -4 }, { -28707, 10, -4 }, { 16544, 10, -4 }, { 7009, 10, -4 }, { 11525, 10, -4 }, { 9297, 10, -4 }, { 4628, 10, -4 }, { 2443, 10, -4 }, { 29025, 10, -4 }, { 6837, 10, -4 }, { -2503, 10, -4 }, { -294, 10, -4 }, { 7696, 10, -4 }, { -11238, 10, -4 }, { -4964, 10, -4 }, { 10388, 10, -4 }, { 8197, 10, -4 }, { 1085, 10, -4 }, { -732, 10, -4 }, { -19665, 10, -4 }, { 21971, 10, -4 }, { -14413, 10, -4 }, { 3363, 10, -4 }, { 2425, 10, -3 }, { -22693, 10, -4 }, { 14946, 10, -4 }, { -33047, 10, -4 }, { -37953, 10, -4 }, { 19855, 10, -4 }, { 623, 10, -3 }, { 32986, 10, -4 }, { 36653, 10, -4 }, { 27852, 10, -4 }, { 10486, 10, -4 }, { -6609, 10, -4 }, { 9431, 10, -4 }, { -2207, 10, -4 }, { 18337, 10, -4 }, { -15461, 10, -4 }, { -10584, 10, -4 }, { 3359, 10, -4 }, { -30314, 10, -4 }, { 29313, 10, -4 }, { -20974, 10, -4 }, { -375, 10, -3 }, { 33272, 10, -4 }, { -21524, 10, -4 }, { -25909, 10, -4 }, { 16731, 10, -4 }, { -34125, 10, -4 }, { -42704, 10, -4 }, { -38839, 10, -4 }, { -47747, 10, -4 }, { -34221, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03257FAE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 116031, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "107951 10 17699882744658785237", "11421498 54 17773903967531902993", "11513181 2 17915474984501988279", "11578080 2 17459759120231503788", "12156800 1 17256852237959234774", "12788726 201 16826454003587830996", "133893 2 18127951045355966798", "14251757 17 17257607207690340693", "14863182 85 18120405234746311481", "17138139 8 17412156018216505607", "23557571 272 16370719322987241833", "238 59 17829283104142572150", "27425 322 17840335498463874473", "35225 105 17695892711318985062", "563151 248 17203891860227345822", "59755656 520 18125729126294690240", "6287921 2 18059022695812827091" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56924, 10, -2 }, { 665, 10, -2 }, { 45, 10, -1 }, { 328, 10, -2 }, { 38, 10, -1 }, { 351, 10, -2 }, { -284, 10, -2 }, { -223, 10, -2 }, { 384, 10, -2 }, { -379, 10, -2 }, { -136, 10, -2 }, { 186, 10, -2 }, { -94, 10, -2 }, { -38, 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 { 1210928, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3164, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 51, 75, 87, 11, 35, 104, 47, 122, 60, 49, 32, 118, 54, 16, 2, 46, 88, 116, 5, 53, 93, 19, 84, 78, 42, 121, 72, 89, 86, 62, 7, 105, 98, 31, 69, 67, 111, 63, 27, 13, 22, 55, 85, 100, 61, 71, 39, 28, 23, 65, 66, 3, 57, 80, 119, 120, 68, 76, 18, 101, 33, 102, 73, 94, 108, 43, 82, 24, 74, 6, 115, 9, 21, 83, 15, 91, 64, 38, 99, 79, 26, 45, 81, 123, 59, 90, 25, 40, 112, 109, 77, 58, 12, 8, 56, 29, 97, 70, 106, 14, 95, 44, 114, 37, 41, 117, 48, 50, 113, 103, 36, 4, 10, 30, 92, 96, 17, 52, 107, 20, 110 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "10 0.37", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.09", "18 0.54", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "27 -0.15", "28 0.28", "29 0.28", "3 -0.56", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.55", "50 0.15", "6 0.51", "7 0.1", "8 0.12", "9 -0.14" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "6 17 19 22 24 25 27 rings", "6 7 8 11 12 13 16 rings", "6 9 14 15 20 21 23 rings" } } }, count { heavy-atom 29, 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 } } }