PC-Compounds ::= { { id { id cid 60194041 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { f, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 39, 39, 40 }, aid2 { 38, 9, 17, 15, 22, 74, 10, 12, 15, 11, 24, 25, 14, 21, 26, 9, 10, 13, 41, 11, 42, 43, 44, 45, 46, 22, 23, 47, 48, 49, 50, 15, 16, 18, 19, 20, 51, 52, 20, 27, 21, 28, 29, 30, 53, 54, 55, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64, 65, 33, 67, 32, 66, 34, 68, 35, 69, 36, 37, 35, 70, 34, 71, 73, 72, 38, 75, 39, 76, 40, 40, 77, 78 }, order { single, 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, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 13, bottom 10, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 11, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 23, bottom 22, below 47, parity counterclockwise, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 56324, 10, -4 }, { -3623, 10, -4 }, { -36731, 10, -4 }, { -20124, 10, -4 }, { -15414, 10, -4 }, { 32735, 10, -4 }, { -20252, 10, -4 }, { 8712, 10, -4 }, { 9538, 10, -4 }, { -1459, 10, -4 }, { 18813, 10, -4 }, { -18177, 10, -4 }, { 22403, 10, -4 }, { -23667, 10, -4 }, { -25914, 10, -4 }, { -25336, 10, -4 }, { -5282, 10, -4 }, { -29223, 10, -4 }, { -22492, 10, -4 }, { -19912, 10, -4 }, { -19303, 10, -4 }, { -22206, 10, -4 }, { -29019, 10, -4 }, { 36375, 10, -4 }, { 41558, 10, -4 }, { -19094, 10, -4 }, { -42676, 10, -4 }, { -22316, 10, -4 }, { -24461, 10, -4 }, { -15948, 10, -4 }, { 48275, 10, -4 }, { -18964, 10, -4 }, { -46958, 10, -4 }, { -3787, 10, -3 }, { -15831, 10, -4 }, { 46759, 10, -4 }, { 60815, 10, -4 }, { 57784, 10, -4 }, { 71837, 10, -4 }, { 70323, 10, -4 }, { 5591, 10, -4 }, { 1277, 10, -3 }, { 967, 10, -4 }, { -477, 10, -4 }, { 16501, 10, -4 }, { 16826, 10, -4 }, { -9134, 10, -4 }, { 214, 10, -2 }, { 29452, 10, -4 }, { 26706, 10, -4 }, { 565, 10, -4 }, { -1641, 10, -4 }, { -32729, 10, -4 }, { -16105, 10, -4 }, { -38878, 10, -4 }, { -26386, 10, -4 }, { -30112, 10, -4 }, { 2828, 10, -3 }, { 38188, 10, -4 }, { 40858, 10, -4 }, { 52009, 10, -4 }, { 39005, 10, -4 }, { -24404, 10, -4 }, { -23688, 10, -4 }, { -8505, 10, -4 }, { -24731, 10, -4 }, { -49946, 10, -4 }, { -17533, 10, -4 }, { -13466, 10, -4 }, { -18809, 10, -4 }, { -5739, 10, -3 }, { -13251, 10, -4 }, { -41205, 10, -4 }, { -22661, 10, -4 }, { 37024, 10, -4 }, { 6214, 10, -3 }, { 81601, 10, -4 }, { 78904, 10, -4 } }, y { { -18886, 10, -4 }, { 12176, 10, -4 }, { 14063, 10, -4 }, { 52283, 10, -4 }, { 16319, 10, -4 }, { 17091, 10, -4 }, { -14472, 10, -4 }, { 19014, 10, -4 }, { 1247, 10, -3 }, { 11746, 10, -4 }, { 20203, 10, -4 }, { 30096, 10, -4 }, { 19098, 10, -4 }, { -5191, 10, -4 }, { 8896, 10, -4 }, { -1217, 10, -3 }, { 2112, 10, -4 }, { -5816, 10, -4 }, { -25942, 10, -4 }, { 1046, 10, -4 }, { -27058, 10, -4 }, { 38514, 10, -4 }, { 30312, 10, -4 }, { 4053, 10, -4 }, { 27511, 10, -4 }, { -11747, 10, -4 }, { -6605, 10, -4 }, { -37582, 10, -4 }, { 7241, 10, -4 }, { -39242, 10, -4 }, { -1945, 10, -4 }, { -49839, 10, -4 }, { -478, 10, -4 }, { 6471, 10, -4 }, { -50635, 10, -4 }, { -7746, 10, -4 }, { -1709, 10, -4 }, { -13309, 10, -4 }, { -7274, 10, -4 }, { -13071, 10, -4 }, { 2945, 10, -3 }, { 2097, 10, -4 }, { 13383, 10, -4 }, { 1041, 10, -4 }, { 18375, 10, -4 }, { 30915, 10, -4 }, { 34338, 10, -4 }, { 22731, 10, -4 }, { 2593, 10, -3 }, { 9084, 10, -4 }, { 4624, 10, -4 }, { -7591, 10, -4 }, { 3733, 10, -3 }, { 36084, 10, -4 }, { 27281, 10, -4 }, { 237, 10, -2 }, { 4043, 10, -3 }, { -3296, 10, -4 }, { 4739, 10, -4 }, { 28371, 10, -4 }, { 25699, 10, -4 }, { 37248, 10, -4 }, { -19568, 10, -4 }, { -2175, 10, -4 }, { -11812, 10, -4 }, { -37126, 10, -4 }, { -11915, 10, -4 }, { 12711, 10, -4 }, { -39952, 10, -4 }, { -5883, 10, -3 }, { -1089, 10, -4 }, { -60254, 10, -4 }, { 1129, 10, -3 }, { 57309, 10, -4 }, { -8229, 10, -4 }, { 2777, 10, -4 }, { -709, 10, -3 }, { -17404, 10, -4 } }, z { { -21772, 10, -4 }, { 9853, 10, -4 }, { -8837, 10, -4 }, { -12345, 10, -4 }, { -17507, 10, -4 }, { 10794, 10, -4 }, { -18634, 10, -4 }, { -9902, 10, -4 }, { 417, 10, -3 }, { -19108, 10, -4 }, { 13577, 10, -4 }, { -21502, 10, -4 }, { -16848, 10, -4 }, { -9056, 10, -4 }, { -11724, 10, -4 }, { 2829, 10, -4 }, { 19825, 10, -4 }, { 15313, 10, -4 }, { 343, 10, -4 }, { 23378, 10, -4 }, { -13184, 10, -4 }, { -9413, 10, -4 }, { -322, 10, -2 }, { 16411, 10, -4 }, { 16121, 10, -4 }, { -32843, 10, -4 }, { 1924, 10, -3 }, { 8309, 10, -4 }, { 35135, 10, -4 }, { -19191, 10, -4 }, { 9404, 10, -4 }, { 2451, 10, -4 }, { 31002, 10, -4 }, { 3892, 10, -3 }, { -11098, 10, -4 }, { -3191, 10, -4 }, { 15511, 10, -4 }, { -968, 10, -3 }, { 9023, 10, -4 }, { -3574, 10, -4 }, { -8711, 10, -4 }, { 2724, 10, -4 }, { -2968, 10, -3 }, { -17307, 10, -4 }, { 24138, 10, -4 }, { 1214, 10, -3 }, { -26048, 10, -4 }, { -27146, 10, -4 }, { -12067, 10, -4 }, { -17385, 10, -4 }, { 28736, 10, -4 }, { 1624, 10, -3 }, { -6682, 10, -4 }, { -652, 10, -4 }, { -28574, 10, -4 }, { -40532, 10, -4 }, { -36266, 10, -4 }, { 15518, 10, -4 }, { 27231, 10, -4 }, { 27027, 10, -4 }, { 13421, 10, -4 }, { 11779, 10, -4 }, { -38345, 10, -4 }, { -35343, 10, -4 }, { -35522, 10, -4 }, { 18891, 10, -4 }, { 13132, 10, -4 }, { 41488, 10, -4 }, { -29727, 10, -4 }, { 8554, 10, -4 }, { 33957, 10, -4 }, { -15453, 10, -4 }, { 48065, 10, -4 }, { -4416, 10, -4 }, { -7962, 10, -4 }, { 2532, 10, -3 }, { 13777, 10, -4 }, { -8627, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967CF900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 123704, 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 { 50837, 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 { "10290309 65 18194690272171718430", "10305334 12 17345770576632132467", "10928967 22 18334010610434707346", "11387372 6 17844830117709793974", "11607047 403 18118684315177936553", "12156800 1 16304340560831362529", "12608794 3 18341625805955315453", "13135754 10 17676779668992168425", "13690498 29 18260831518788631876", "14114206 34 16371266905515783140", "14856354 85 17168152195494745792", "14950920 106 17916586591194434538", "15484559 13 16957285510594769973", "20764821 26 17605563364880149258", "22907989 373 13985202467241385995", "3383291 50 18335126575743973607", "5080951 261 17678712615340325268", "508706 21 18338782482177302270" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78336, 10, -2 }, { 1212, 10, -2 }, { 558, 10, -2 }, { 376, 10, -2 }, { 3034, 10, -2 }, { 27, 10, -1 }, { -116, 10, -2 }, { 424, 10, -2 }, { -458, 10, -2 }, { -544, 10, -2 }, { 402, 10, -2 }, { -465, 10, -2 }, { -156, 10, -2 }, { 162, 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 { 1693984, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 432, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 37, 21, 18, 34, 56, 32, 36, 2, 16, 33, 8, 35, 38, 15, 49, 10, 27, 25, 11, 4, 51, 42, 47, 19, 17, 40, 20, 13, 3, 55, 52, 14, 45, 39, 31, 58, 6, 46, 5, 57, 48, 7, 43, 53, 44, 22, 24, 28, 54, 26, 29, 30, 12, 50, 23, 41, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.19", "10 0.3", "11 0.27", "12 0.3", "14 -0.24", "15 0.71", "16 -0.05", "17 0.42", "18 0.05", "2 -0.56", "20 -0.14", "21 -0.15", "22 0.28", "24 0.41", "25 0.27", "26 0.26", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.19", "39 -0.15", "4 -0.68", "40 -0.15", "5 -0.66", "6 -0.81", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.4", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "9 0.28" } }, { 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 { 72, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 6 cation", "1 7 cation", "5 7 14 16 19 21 rings", "6 18 20 27 29 33 34 rings", "6 19 21 28 30 32 35 rings", "6 31 36 37 38 39 40 rings" } } }, count { heavy-atom 40, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }