PC-Compounds ::= { { id { id cid 45035207 }, 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 }, element { s, o, 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, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 13, 13, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 9, 12, 14, 23, 14, 24, 28, 21, 10, 17, 18, 12, 21, 33, 9, 11, 13, 10, 29, 30, 12, 14, 15, 16, 19, 31, 20, 32, 34, 35, 36, 37, 38, 39, 22, 40, 22, 41, 24, 42, 26, 43, 44, 25, 27, 45, 46, 47, 48, 28, 49, 50 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -1184, 10, -4 }, { -11736, 10, -4 }, { 7164, 10, -4 }, { -47341, 10, -4 }, { -28792, 10, -4 }, { 35138, 10, -4 }, { -21, 10, -1 }, { 15598, 10, -4 }, { 14964, 10, -4 }, { 26134, 10, -4 }, { 2657, 10, -4 }, { -7376, 10, -4 }, { 28297, 10, -4 }, { -7, 10, -3 }, { 34681, 10, -4 }, { 34201, 10, -4 }, { 29129, 10, -4 }, { 48029, 10, -4 }, { 46967, 10, -4 }, { 46487, 10, -4 }, { -30879, 10, -4 }, { 52869, 10, -4 }, { -1554, 10, -3 }, { -45007, 10, -4 }, { -56856, 10, -4 }, { -28578, 10, -4 }, { -67129, 10, -4 }, { -60825, 10, -4 }, { 31621, 10, -4 }, { 22385, 10, -4 }, { 30203, 10, -4 }, { 29358, 10, -4 }, { -24405, 10, -4 }, { 19845, 10, -4 }, { 35858, 10, -4 }, { 26973, 10, -4 }, { 5285, 10, -3 }, { 47034, 10, -4 }, { 54867, 10, -4 }, { 51933, 10, -4 }, { 51085, 10, -4 }, { 62434, 10, -4 }, { -16796, 10, -4 }, { -7712, 10, -4 }, { -58003, 10, -4 }, { -3176, 10, -3 }, { -27532, 10, -4 }, { -36457, 10, -4 }, { -77793, 10, -4 }, { -6432, 10, -3 } }, y { { 2071, 10, -3 }, { -21372, 10, -4 }, { -27749, 10, -4 }, { -4251, 10, -4 }, { 2576, 10, -3 }, { 24156, 10, -4 }, { 3514, 10, -4 }, { 1275, 10, -4 }, { 15013, 10, -4 }, { 25077, 10, -4 }, { -4654, 10, -4 }, { 478, 10, -3 }, { -5553, 10, -4 }, { -18793, 10, -4 }, { -8153, 10, -4 }, { -9557, 10, -4 }, { 30502, 10, -4 }, { 30323, 10, -4 }, { -14758, 10, -4 }, { -1616, 10, -3 }, { 13682, 10, -4 }, { -18761, 10, -4 }, { -35089, 10, -4 }, { 9121, 10, -4 }, { 16106, 10, -4 }, { -35759, 10, -4 }, { 6405, 10, -4 }, { -5818, 10, -4 }, { 22761, 10, -4 }, { 35318, 10, -4 }, { -5133, 10, -4 }, { -7609, 10, -4 }, { -606, 10, -3 }, { 25494, 10, -4 }, { 29708, 10, -4 }, { 41123, 10, -4 }, { 25181, 10, -4 }, { 40937, 10, -4 }, { 29443, 10, -4 }, { -16786, 10, -4 }, { -19277, 10, -4 }, { -23903, 10, -4 }, { -39637, 10, -4 }, { -40428, 10, -4 }, { 26844, 10, -4 }, { -46125, 10, -4 }, { -31007, 10, -4 }, { -30338, 10, -4 }, { 8107, 10, -4 }, { -16022, 10, -4 } }, z { { 3725, 10, -4 }, { -5319, 10, -4 }, { 6171, 10, -4 }, { 978, 10, -4 }, { 2825, 10, -4 }, { -6959, 10, -4 }, { 2318, 10, -4 }, { 2928, 10, -4 }, { 3716, 10, -4 }, { 4528, 10, -4 }, { 2321, 10, -4 }, { 2671, 10, -4 }, { 2789, 10, -4 }, { 1437, 10, -4 }, { -9339, 10, -4 }, { 14775, 10, -4 }, { -18685, 10, -4 }, { -3853, 10, -4 }, { -948, 10, -3 }, { 14634, 10, -4 }, { 2403, 10, -4 }, { 2506, 10, -4 }, { -6858, 10, -4 }, { 1656, 10, -4 }, { 1522, 10, -4 }, { -14522, 10, -4 }, { 71, 10, -3 }, { 404, 10, -4 }, { 13771, 10, -4 }, { 5835, 10, -4 }, { -18779, 10, -4 }, { 24314, 10, -4 }, { 1811, 10, -4 }, { -21629, 10, -4 }, { -27302, 10, -4 }, { -17033, 10, -4 }, { 4538, 10, -4 }, { -1307, 10, -4 }, { -1237, 10, -3 }, { -18923, 10, -4 }, { 23966, 10, -4 }, { 2397, 10, -4 }, { 3028, 10, -4 }, { -12354, 10, -4 }, { 1957, 10, -4 }, { -15932, 10, -4 }, { -24332, 10, -4 }, { -9193, 10, -4 }, { 388, 10, -4 }, { -18, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02AF2EC700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 646142, 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 { 40597, 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 { "10050765 1 18267866258323049414", "1100329 8 18412538821094432011", "11488393 25 17485945033873233591", "11756154 67 18124317095793539414", "12166972 35 18341049610460079280", "12403260 363 18337673014424891873", "12616971 3 18272081700231300845", "12788726 201 17632027394015934913", "13140716 1 18339071683335701314", "13540713 5 18265320888883623058", "13862211 1 18338515222961891090", "14117953 113 18341046299578331733", "14790565 3 18412550911939235369", "14955137 171 18339358544396430546", "15849732 13 18339075995899565054", "1601671 61 18119249450552299872", "16090146 7 17988098715574952426", "16112460 7 18270696345639663609", "17844677 252 18261115128185390189", "17980427 23 18056732499776985848", "18681886 176 18339356375169057304", "19591789 44 18411981334581867681", "20028762 73 18202558458846876839", "20554085 129 18129657655977508888", "20691752 17 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"2012.11.26" }, value fvec { { 54664, 10, -2 }, { 1331, 10, -2 }, { 42, 10, -1 }, { 114, 10, -2 }, { 1442, 10, -2 }, { 84, 10, -2 }, { -2, 10, -1 }, { -175, 10, -2 }, { 2, 10, -1 }, { -178, 10, -2 }, { -142, 10, -2 }, { -116, 10, -2 }, { 15, 10, -2 }, { -218, 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 { 1159268, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3085, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 11, 12, 15, 7, 3, 9, 10, 17, 6, 14, 13, 16, 8, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 0.45", "11 -0.09", "12 0.1", "13 0.05", "14 0.81", "15 -0.15", "16 -0.15", "17 0.27", "18 0.27", "19 -0.15", "2 -0.43", "20 -0.15", "21 0.71", "22 -0.15", "23 0.28", "24 0.05", "25 -0.15", "27 -0.15", "28 -0.01", "3 -0.57", "31 0.15", "32 0.15", "33 0.37", "4 -0.28", "40 0.15", "41 0.15", "42 0.15", "45 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.81", "7 -0.49", "8 -0.05", "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 { 9, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "5 1 8 9 11 12 rings", "5 4 24 25 27 28 rings", "6 13 15 16 19 20 22 rings" } } }, count { heavy-atom 28, 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 4 } } }