PC-Compounds ::= { { id { id cid 60194027 }, 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 }, element { o, o, o, n, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 33, 34, 34, 34 }, aid2 { 16, 22, 59, 29, 34, 9, 10, 16, 11, 14, 21, 13, 18, 25, 32, 33, 9, 10, 11, 12, 35, 36, 37, 38, 39, 40, 13, 15, 14, 22, 41, 18, 24, 17, 19, 20, 42, 26, 23, 43, 44, 23, 45, 46, 27, 47, 48, 51, 52, 49, 50, 28, 53, 54, 55, 56, 29, 57, 30, 31, 29, 58, 32, 60, 33, 61, 62, 63, 64, 65, 66 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 22, below 41, parity clockwise, 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 }, conformers { { x { { 35893, 10, -4 }, { -31497, 10, -4 }, { 25006, 10, -4 }, { 23104, 10, -4 }, { -19562, 10, -4 }, { -9958, 10, -4 }, { -65984, 10, -4 }, { 5535, 10, -4 }, { 19414, 10, -4 }, { 9979, 10, -4 }, { -5954, 10, -4 }, { 2652, 10, -4 }, { -9939, 10, -4 }, { -21661, 10, -4 }, { 10697, 10, -4 }, { 34921, 10, -4 }, { 46767, 10, -4 }, { 2493, 10, -4 }, { 59796, 10, -4 }, { 46386, 10, -4 }, { -23352, 10, -4 }, { -2437, 10, -3 }, { 61694, 10, -4 }, { 23985, 10, -4 }, { -21339, 10, -4 }, { 7005, 10, -4 }, { -38276, 10, -4 }, { 28605, 10, -4 }, { 20234, 10, -4 }, { -43856, 10, -4 }, { -46534, 10, -4 }, { -57639, 10, -4 }, { -60199, 10, -4 }, { 15951, 10, -4 }, { 25511, 10, -4 }, { 19473, 10, -4 }, { 5346, 10, -4 }, { 1, 10, 0 }, { -4682, 10, -4 }, { -5244, 10, -4 }, { -30562, 10, -4 }, { 48812, 10, -4 }, { 58401, 10, -4 }, { 67549, 10, -4 }, { 42994, 10, -4 }, { 40986, 10, -4 }, { -1832, 10, -3 }, { -20242, 10, -4 }, { 67309, 10, -4 }, { 65879, 10, -4 }, { -30719, 10, -4 }, { -15179, 10, -4 }, { 30723, 10, -4 }, { -20856, 10, -4 }, { -30652, 10, -4 }, { -20981, 10, -4 }, { 132, 10, -4 }, { 38875, 10, -4 }, { -33196, 10, -4 }, { -37729, 10, -4 }, { -42541, 10, -4 }, { -62486, 10, -4 }, { -6707, 10, -3 }, { 21391, 10, -4 }, { 7468, 10, -4 }, { 12773, 10, -4 } }, y { { -25504, 10, -4 }, { 14571, 10, -4 }, { 53838, 10, -4 }, { -18523, 10, -4 }, { -13523, 10, -4 }, { 22655, 10, -4 }, { -15602, 10, -4 }, { -1073, 10, -3 }, { -14614, 10, -4 }, { -16644, 10, -4 }, { -1834, 10, -3 }, { 458, 10, -3 }, { 9073, 10, -4 }, { 839, 10, -4 }, { 1562, 10, -3 }, { -22622, 10, -4 }, { -23309, 10, -4 }, { 26921, 10, -4 }, { -29843, 10, -4 }, { -34275, 10, -4 }, { -16764, 10, -4 }, { 2528, 10, -4 }, { -35328, 10, -4 }, { 17436, 10, -4 }, { 3151, 10, -3 }, { 3987, 10, -3 }, { -16354, 10, -4 }, { 30337, 10, -4 }, { 41374, 10, -4 }, { -7785, 10, -4 }, { -24546, 10, -4 }, { -7787, 10, -4 }, { -23798, 10, -4 }, { 64737, 10, -4 }, { -6525, 10, -4 }, { -2305, 10, -3 }, { -26115, 10, -4 }, { -9815, 10, -4 }, { -17368, 10, -4 }, { -29124, 10, -4 }, { 4426, 10, -4 }, { -13376, 10, -4 }, { -37683, 10, -4 }, { -22948, 10, -4 }, { -31126, 10, -4 }, { -4336, 10, -3 }, { -10246, 10, -4 }, { -27003, 10, -4 }, { -28617, 10, -4 }, { -45395, 10, -4 }, { -5578, 10, -4 }, { 2832, 10, -4 }, { 9008, 10, -4 }, { 39187, 10, -4 }, { 26032, 10, -4 }, { 36139, 10, -4 }, { 48132, 10, -4 }, { 31668, 10, -4 }, { 15527, 10, -4 }, { -1242, 10, -4 }, { -3139, 10, -3 }, { -1283, 10, -4 }, { -29988, 10, -4 }, { 73862, 10, -4 }, { 63982, 10, -4 }, { 65857, 10, -4 } }, z { { 21171, 10, -4 }, { -27938, 10, -4 }, { 8559, 10, -4 }, { 3544, 10, -4 }, { -799, 10, -3 }, { -543, 10, -3 }, { 11313, 10, -4 }, { -4251, 10, -4 }, { -9901, 10, -4 }, { 9374, 10, -4 }, { -11361, 10, -4 }, { -3772, 10, -4 }, { -6916, 10, -4 }, { -11142, 10, -4 }, { -57, 10, -4 }, { 9191, 10, -4 }, { -612, 10, -4 }, { -1264, 10, -4 }, { 4452, 10, -4 }, { -11459, 10, -4 }, { 5753, 10, -4 }, { -26137, 10, -4 }, { -9845, 10, -4 }, { 4289, 10, -4 }, { -6702, 10, -4 }, { 1558, 10, -4 }, { 7698, 10, -4 }, { 7148, 10, -4 }, { 5778, 10, -4 }, { 17122, 10, -4 }, { 81, 10, -4 }, { 18531, 10, -4 }, { 2251, 10, -4 }, { 6966, 10, -4 }, { -14007, 10, -4 }, { -16875, 10, -4 }, { 12294, 10, -4 }, { 1792, 10, -3 }, { -22229, 10, -4 }, { -9426, 10, -4 }, { -586, 10, -3 }, { -4905, 10, -4 }, { 11986, 10, -4 }, { 7895, 10, -4 }, { -2136, 10, -3 }, { -8547, 10, -4 }, { 13005, 10, -4 }, { 8237, 10, -4 }, { -16446, 10, -4 }, { -10571, 10, -4 }, { -29888, 10, -4 }, { -32094, 10, -4 }, { 546, 10, -3 }, { 1067, 10, -4 }, { -5242, 10, -4 }, { -1659, 10, -3 }, { 296, 10, -4 }, { 10463, 10, -4 }, { -37464, 10, -4 }, { 23228, 10, -4 }, { -7327, 10, -4 }, { 25737, 10, -4 }, { -3424, 10, -4 }, { 9621, 10, -4 }, { 13855, 10, -4 }, { -3457, 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 "03967CEB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1009058, 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 { 66153, 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 { "10032420 55 17749107742853593523", "10411042 1 18411704244888514278", "1100329 8 18194396684732728061", "11227688 84 18124864673394474719", "11297750 10 18187359926906423949", "11488393 25 18338508754878065924", "12107183 9 18270133310013808147", "12293681 160 17470979529240484077", "12422481 6 17988641861333574379", "12788726 201 18043818589211195786", "12988421 55 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222 18337961083315306404", "3552219 110 17825420451365108782", "437815 12 18409170974535568903", "469060 322 18196953075364081562", "5171179 24 18335977636583187049", "5912855 24 17902233313071799010", "6058803 2 17986680479325651567", "6086070 43 18337103480887641383", "86090 222 17313669368486626739" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66217, 10, -2 }, { 1195, 10, -2 }, { 731, 10, -2 }, { 171, 10, -2 }, { 486, 10, -2 }, { 1335, 10, -2 }, { 6, 10, -1 }, { -1796, 10, -2 }, { -342, 10, -2 }, { -956, 10, -2 }, { -16, 10, -1 }, { 145, 10, -2 }, { -33, 10, -2 }, { 24, 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 { 1451167, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3604, 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 { 1, 4, 15, 14, 8, 16, 11, 3, 9, 6, 18, 7, 12, 17, 10, 20, 2, 13, 19, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "10 0.22", "11 0.27", "12 -0.16", "13 -0.33", "14 0.45", "16 0.58", "17 0.05", "18 -0.15", "2 -0.68", "21 0.41", "22 0.28", "24 -0.15", "25 0.26", "26 -0.15", "27 -0.14", "28 -0.15", "29 0.08", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.16", "33 0.16", "34 0.28", "4 -0.51", "5 -0.81", "53 0.15", "57 0.15", "58 0.15", "59 0.4", "6 0.05", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.62", "8 0.16", "9 0.22" } }, { 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 { 8, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 cation", "1 6 cation", "1 7 acceptor", "4 17 19 20 23 rings", "4 4 8 9 10 rings", "5 6 12 13 15 18 rings", "6 15 18 24 26 28 29 rings", "6 5 8 11 12 13 14 rings", "6 7 27 30 31 32 33 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }