PC-Compounds ::= { { id { id cid 70387879 }, 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 }, element { o, o, o, o, o, n, 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, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 10, 36, 13, 20, 14, 21, 15, 22, 12, 9, 12, 31, 8, 9, 23, 24, 10, 25, 26, 27, 28, 29, 30, 16, 17, 18, 19, 14, 15, 16, 17, 32, 33, 19, 34, 35, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 11, lbottom 34, right 19, rtop 12, rbottom 35, parity any, type planar } }, 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 }, conformers { { x { { 67607, 10, -4 }, { -49472, 10, -4 }, { -46266, 10, -4 }, { -27259, 10, -4 }, { 27289, 10, -4 }, { 35738, 10, -4 }, { 58038, 10, -4 }, { 58896, 10, -4 }, { 49318, 10, -4 }, { 67321, 10, -4 }, { -11541, 10, -4 }, { 25779, 10, -4 }, { -3702, 10, -3 }, { -35446, 10, -4 }, { -25857, 10, -4 }, { -22705, 10, -4 }, { -13117, 10, -4 }, { 1918, 10, -4 }, { 12646, 10, -4 }, { -54215, 10, -4 }, { -52572, 10, -4 }, { -29081, 10, -4 }, { 54029, 10, -4 }, { 68111, 10, -4 }, { 63141, 10, -4 }, { 48904, 10, -4 }, { 49374, 10, -4 }, { 53268, 10, -4 }, { 63048, 10, -4 }, { 77592, 10, -4 }, { 33499, 10, -4 }, { -21591, 10, -4 }, { -4654, 10, -4 }, { 2745, 10, -4 }, { 12254, 10, -4 }, { 73037, 10, -4 }, { -47702, 10, -4 }, { -54825, 10, -4 }, { -64236, 10, -4 }, { -61055, 10, -4 }, { -56285, 10, -4 }, { -456, 10, -2 }, { -30125, 10, -4 }, { -20391, 10, -4 }, { -38159, 10, -4 } }, y { { 27889, 10, -4 }, { 10364, 10, -4 }, { -16351, 10, -4 }, { 25745, 10, -4 }, { -24855, 10, -4 }, { -7788, 10, -4 }, { -6885, 10, -4 }, { 838, 10, -3 }, { -12429, 10, -4 }, { 137, 10, -2 }, { -6536, 10, -4 }, { -1444, 10, -3 }, { 4813, 10, -4 }, { -8643, 10, -4 }, { 12594, 10, -4 }, { -14316, 10, -4 }, { 692, 10, -3 }, { -1253, 10, -3 }, { -7446, 10, -4 }, { 16155, 10, -4 }, { -23176, 10, -4 }, { 28835, 10, -4 }, { -10138, 10, -4 }, { -11124, 10, -4 }, { 11786, 10, -4 }, { 12861, 10, -4 }, { -23378, 10, -4 }, { -9398, 10, -4 }, { 10779, 10, -4 }, { 9968, 10, -4 }, { 821, 10, -4 }, { -24821, 10, -4 }, { 13356, 10, -4 }, { -21764, 10, -4 }, { 1575, 10, -4 }, { 30998, 10, -4 }, { 24366, 10, -4 }, { 86, 10, -2 }, { 20142, 10, -4 }, { -2881, 10, -3 }, { -16037, 10, -4 }, { -30191, 10, -4 }, { 39676, 10, -4 }, { 25616, 10, -4 }, { 24084, 10, -4 } }, z { { -10623, 10, -4 }, { -914, 10, -4 }, { -7494, 10, -4 }, { 5162, 10, -4 }, { -293, 10, -3 }, { 10414, 10, -4 }, { -48, 10, -4 }, { 197, 10, -4 }, { 11172, 10, -4 }, { -11316, 10, -4 }, { -1683, 10, -4 }, { 3372, 10, -4 }, { -1164, 10, -4 }, { -4483, 10, -4 }, { 1898, 10, -4 }, { -4744, 10, -4 }, { 1639, 10, -4 }, { -1969, 10, -4 }, { 4272, 10, -4 }, { -1305, 10, -3 }, { 3327, 10, -4 }, { 18968, 10, -4 }, { -9729, 10, -4 }, { 852, 10, -4 }, { 9723, 10, -4 }, { -406, 10, -4 }, { 10785, 10, -4 }, { 20927, 10, -4 }, { -20962, 10, -4 }, { -10687, 10, -4 }, { 15323, 10, -4 }, { -7345, 10, -4 }, { 3874, 10, -4 }, { -7652, 10, -4 }, { 10266, 10, -4 }, { -18066, 10, -4 }, { -16205, 10, -4 }, { -20946, 10, -4 }, { -11251, 10, -4 }, { -655, 10, -4 }, { 10747, 10, -4 }, { 8017, 10, -4 }, { 19942, 10, -4 }, { 24794, 10, -4 }, { 22817, 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 "043208A700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 754942, 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 { 40608, 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 { "10366900 7 17631713986284029467", "10595046 47 18409446982002808306", "10670039 82 18272093760763478320", "10906281 52 17987802878928885549", "10912923 1 18261106336413319874", "11101153 10 18335986470851373980", "12107183 9 17547849651371452010", "12236239 1 18259700095221803622", "12390115 104 17345480280224950321", "12596602 18 18040150712703928410", "14251732 16 18186802530066355354", "14528608 73 18408886252853102846", "15183329 4 18342464712659424852", "15961568 22 18334860507131906596", "17844677 252 18341337712814108642", "21796203 349 17907039596551669307", "2297311 6 17989208169940767683", "23272321 79 18334575758978412190", "23559900 14 18271792528388385321", "245318 6 17533516757727209428", "335352 9 18341603842637334895", "34797466 226 18130800005275850150", "5104073 3 18199742540653649786", "543368 44 18408887369233675180" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41842, 10, -2 }, { 1725, 10, -2 }, { 297, 10, -2 }, { 114, 10, -2 }, { 2389, 10, -2 }, { 13, 10, -1 }, { 2, 10, -1 }, { 584, 10, -2 }, { -41, 10, -1 }, { -98, 10, -2 }, { 33, 10, -2 }, { 2, 10, -2 }, { 68, 10, -2 }, { -22, 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 { 8428, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2458, 10, -1 } } } } }, 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 { 2, 15, 9, 18, 8, 16, 6, 17, 11, 19, 4, 10, 7, 14, 13, 1, 12, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.68", "10 0.28", "11 0.03", "12 0.62", "13 0.08", "14 0.08", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.18", "19 -0.14", "2 -0.36", "20 0.28", "21 0.28", "22 0.28", "3 -0.36", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "4 -0.36", "5 -0.57", "6 -0.73", "9 0.3" } }, { 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 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "6 11 13 14 15 16 17 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }