PC-Compounds ::= { { id { id cid 20176408 }, 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 }, element { s, s, o, o, 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, 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, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 16, 18, 24, 17, 23, 26, 28, 27, 29, 26, 27, 11, 12, 15, 13, 14, 16, 16, 18, 42, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 17, 40, 41, 19, 20, 22, 43, 21, 26, 24, 25, 23, 44, 45, 27, 46, 47, 48, 30, 49, 50, 31, 51, 52, 53, 54, 55, 56, 57, 58 }, order { double, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, 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, 56, 57, 58 }, conformers { { x { { 3893, 10, -4 }, { 16392, 10, -4 }, { -53967, 10, -4 }, { 25371, 10, -4 }, { 13818, 10, -4 }, { 44351, 10, -4 }, { 34611, 10, -4 }, { -32891, 10, -4 }, { -6535, 10, -4 }, { 15973, 10, -4 }, { -24097, 10, -4 }, { -3015, 10, -3 }, { -9393, 10, -4 }, { -1557, 10, -3 }, { -46936, 10, -4 }, { 4521, 10, -4 }, { -49555, 10, -4 }, { 20853, 10, -4 }, { -48359, 10, -4 }, { 28681, 10, -4 }, { 3121, 10, -3 }, { -52365, 10, -4 }, { -55679, 10, -4 }, { 25118, 10, -4 }, { 39443, 10, -4 }, { 33643, 10, -4 }, { 25217, 10, -4 }, { 29703, 10, -4 }, { 13252, 10, -4 }, { 19374, 10, -4 }, { 73, 10, -4 }, { -26016, 10, -4 }, { -25618, 10, -4 }, { -36573, 10, -4 }, { -32352, 10, -4 }, { -7515, 10, -4 }, { -3214, 10, -4 }, { -13666, 10, -4 }, { -13724, 10, -4 }, { -49601, 10, -4 }, { -53424, 10, -4 }, { 2192, 10, -3 }, { -45052, 10, -4 }, { -52784, 10, -4 }, { -59233, 10, -4 }, { 36648, 10, -4 }, { 38173, 10, -4 }, { 50044, 10, -4 }, { 30827, 10, -4 }, { 39334, 10, -4 }, { 21555, 10, -4 }, { 14065, 10, -4 }, { 22374, 10, -4 }, { 9641, 10, -4 }, { 17999, 10, -4 }, { -8323, 10, -4 }, { -956, 10, -4 }, { -698, 10, -4 } }, y { { -27803, 10, -4 }, { 9761, 10, -4 }, { -8886, 10, -4 }, { -28255, 10, -4 }, { 37557, 10, -4 }, { -1784, 10, -3 }, { 38186, 10, -4 }, { -284, 10, -3 }, { -10393, 10, -4 }, { -16447, 10, -4 }, { -9767, 10, -4 }, { -7321, 10, -4 }, { -7188, 10, -4 }, { -4699, 10, -4 }, { -5062, 10, -4 }, { -17359, 10, -4 }, { 206, 10, -4 }, { -5659, 10, -4 }, { 12597, 10, -4 }, { -5418, 10, -4 }, { 7954, 10, -4 }, { 11173, 10, -4 }, { -2078, 10, -4 }, { 17202, 10, -4 }, { 11504, 10, -4 }, { -17312, 10, -4 }, { 31459, 10, -4 }, { -40421, 10, -4 }, { 51858, 10, -4 }, { -51193, 10, -4 }, { 56486, 10, -4 }, { -20583, 10, -4 }, { -6373, 10, -4 }, { -1898, 10, -4 }, { -18024, 10, -4 }, { 3439, 10, -4 }, { -13123, 10, -4 }, { -8026, 10, -4 }, { 6127, 10, -4 }, { -15693, 10, -4 }, { 351, 10, -4 }, { -24696, 10, -4 }, { 2161, 10, -3 }, { 18843, 10, -4 }, { -7928, 10, -4 }, { 21204, 10, -4 }, { 4248, 10, -4 }, { 11864, 10, -4 }, { -38817, 10, -4 }, { -43437, 10, -4 }, { 5603, 10, -3 }, { 55147, 10, -4 }, { -60653, 10, -4 }, { -48223, 10, -4 }, { -5275, 10, -3 }, { 5222, 10, -3 }, { 53091, 10, -4 }, { 67391, 10, -4 } }, z { { -34645, 10, -4 }, { -12225, 10, -4 }, { 15784, 10, -4 }, { 9613, 10, -4 }, { -3623, 10, -4 }, { 17155, 10, -4 }, { 6015, 10, -4 }, { -10289, 10, -4 }, { -17923, 10, -4 }, { -1406, 10, -3 }, { -727, 10, -4 }, { -24041, 10, -4 }, { -4012, 10, -4 }, { -27814, 10, -4 }, { -6872, 10, -4 }, { -21521, 10, -4 }, { 6869, 10, -4 }, { -6637, 10, -4 }, { 12301, 10, -4 }, { 4466, 10, -4 }, { 8685, 10, -4 }, { 25799, 10, -4 }, { 27421, 10, -4 }, { 492, 10, -4 }, { 20521, 10, -4 }, { 10932, 10, -4 }, { 131, 10, -3 }, { 15803, 10, -4 }, { -3105, 10, -4 }, { 13267, 10, -4 }, { -894, 10, -3 }, { -926, 10, -4 }, { 9574, 10, -4 }, { -31082, 10, -4 }, { -25121, 10, -4 }, { -2267, 10, -4 }, { 2801, 10, -4 }, { -38042, 10, -4 }, { -27818, 10, -4 }, { -7489, 10, -4 }, { -1387, 10, -3 }, { -13909, 10, -4 }, { 7344, 10, -4 }, { 33397, 10, -4 }, { 35778, 10, -4 }, { 24743, 10, -4 }, { 28619, 10, -4 }, { 17814, 10, -4 }, { 26581, 10, -4 }, { 11541, 10, -4 }, { -8904, 10, -4 }, { 7313, 10, -4 }, { 17857, 10, -4 }, { 1731, 10, -3 }, { 2515, 10, -4 }, { -3353, 10, -4 }, { -193, 10, -2 }, { -87, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0133DE1800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 814537, 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 { 45672, 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 { "10190108 129 18336834096307283608", "11049842 53 17131563815824018678", "11421498 54 18116733832693841350", "12128747 34 17606382273414149311", "12422481 6 17772466785823208259", "12633257 1 18188202216715407587", "13583140 156 18260817220589562783", "13636023 51 16443884142503633550", "13965767 371 17917699180934271026", "14950920 106 18408611357650505507", "20739085 24 18272658926033606420", "21033650 10 16270804631059616580", "21796203 349 18261659412526805578", "23558518 356 17546991384257174582", "245318 6 17774462563211697145", "312425 83 10807943618052535227", "38570 142 18050860106652067876", "4409770 3 16038907299523866023", "513202 73 17909821047410773774", "5223283 242 10806287740882835315", "86090 222 17313110705106122307" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60137, 10, -2 }, { 104, 10, -1 }, { 643, 10, -2 }, { 308, 10, -2 }, { 1637, 10, -2 }, { 662, 10, -2 }, { 108, 10, -2 }, { -57, 10, -2 }, { -988, 10, -2 }, { -84, 10, -1 }, { -9, 10, -2 }, { 205, 10, -2 }, { -244, 10, -2 }, { -2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1241458, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3486, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 44, 116, 127, 19, 105, 4, 75, 104, 102, 33, 100, 49, 47, 114, 14, 122, 34, 59, 36, 132, 22, 37, 118, 64, 67, 61, 83, 123, 89, 43, 129, 38, 111, 60, 68, 32, 128, 101, 92, 26, 78, 86, 93, 120, 17, 25, 29, 119, 117, 70, 55, 79, 10, 124, 40, 126, 131, 81, 52, 13, 98, 94, 82, 108, 41, 62, 88, 21, 133, 66, 115, 6, 65, 23, 12, 54, 35, 57, 77, 110, 112, 58, 109, 106, 45, 103, 16, 85, 63, 95, 121, 76, 11, 5, 46, 31, 96, 56, 18, 74, 134, 113, 80, 28, 53, 135, 7, 9, 72, 51, 8, 91, 130, 39, 30, 125, 71, 15, 2, 107, 3, 87, 69, 42, 90, 97, 24, 48, 50, 84, 99, 27, 73 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.38", "10 -0.49", "11 0.27", "12 0.27", "13 0.3", "14 0.3", "15 0.45", "16 0.5", "17 -0.04", "18 0.1", "19 -0.15", "2 -0.08", "20 -0.09", "21 -0.18", "22 -0.15", "23 -0.01", "24 -0.05", "25 0.18", "26 0.81", "27 0.81", "28 0.28", "29 0.28", "3 -0.28", "4 -0.43", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "5 -0.43", "6 -0.57", "7 -0.57", "8 -0.81", "9 -0.66" } }, { 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 { 122, 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 { "9", "1 1 acceptor", "1 10 donor", "1 3 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "5 2 18 20 21 24 rings", "5 3 17 19 22 23 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 31, 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 5 } } }