PC-Compound ::= { id { id cid 67927931 }, 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 }, element { s, 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, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 13, 14, 25, 6, 8, 9, 7, 11, 12, 25, 26, 51, 7, 10, 28, 29, 30, 13, 15, 14, 16, 31, 32, 33, 19, 34, 35, 20, 36, 37, 18, 21, 17, 38, 23, 39, 22, 25, 22, 40, 44, 45, 46, 41, 42, 43, 24, 47, 48, 24, 49, 50, 27, 52, 53, 54, 55, 56 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 28, 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 }, conformers { { x { { 6967, 10, -4 }, { -3614, 10, -3 }, { 10878, 10, -4 }, { 15164, 10, -4 }, { -49345, 10, -4 }, { 13185, 10, -4 }, { 12688, 10, -4 }, { -2555, 10, -4 }, { 22208, 10, -4 }, { 2794, 10, -4 }, { 10331, 10, -4 }, { 29426, 10, -4 }, { -5604, 10, -4 }, { 21614, 10, -4 }, { -13424, 10, -4 }, { 34425, 10, -4 }, { -26661, 10, -4 }, { -18943, 10, -4 }, { 17707, 10, -4 }, { 32142, 10, -4 }, { 3286, 10, -3 }, { -29424, 10, -4 }, { 45557, 10, -4 }, { 44783, 10, -4 }, { -37544, 10, -4 }, { -60942, 10, -4 }, { -72151, 10, -4 }, { 22887, 10, -4 }, { 2988, 10, -4 }, { 19726, 10, -4 }, { -497, 10, -3 }, { -1201, 10, -4 }, { 8165, 10, -4 }, { -397, 10, -4 }, { 10936, 10, -4 }, { 32675, 10, -4 }, { 35878, 10, -4 }, { -12287, 10, -4 }, { 3592, 10, -3 }, { -21308, 10, -4 }, { 42336, 10, -4 }, { 25335, 10, -4 }, { 31461, 10, -4 }, { 13311, 10, -4 }, { 16765, 10, -4 }, { 28296, 10, -4 }, { 32444, 10, -4 }, { -39543, 10, -4 }, { 54821, 10, -4 }, { 53411, 10, -4 }, { -49732, 10, -4 }, { -64166, 10, -4 }, { -57883, 10, -4 }, { -6899, 10, -3 }, { -75251, 10, -4 }, { -80843, 10, -4 } }, y { { -36707, 10, -4 }, { 15007, 10, -4 }, { -5917, 10, -4 }, { 31188, 10, -4 }, { 173, 10, -4 }, { 7689, 10, -4 }, { 17386, 10, -4 }, { -1037, 10, -3 }, { -13321, 10, -4 }, { 1077, 10, -3 }, { 40474, 10, -4 }, { 33347, 10, -4 }, { -24082, 10, -4 }, { -27327, 10, -4 }, { -1357, 10, -4 }, { -706, 10, -3 }, { -5738, 10, -4 }, { -2844, 10, -3 }, { 38622, 10, -4 }, { 4745, 10, -3 }, { -34614, 10, -4 }, { -19297, 10, -4 }, { -14346, 10, -4 }, { -28141, 10, -4 }, { 3911, 10, -4 }, { 8734, 10, -4 }, { 1965, 10, -4 }, { 8039, 10, -4 }, { 16803, 10, -4 }, { 14288, 10, -4 }, { 1801, 10, -3 }, { 2145, 10, -4 }, { 16301, 10, -4 }, { 38806, 10, -4 }, { 5089, 10, -3 }, { 26778, 10, -4 }, { 30865, 10, -4 }, { 9325, 10, -4 }, { 3649, 10, -4 }, { -39043, 10, -4 }, { 48077, 10, -4 }, { 50362, 10, -4 }, { 54849, 10, -4 }, { 45384, 10, -4 }, { 28575, 10, -4 }, { 41296, 10, -4 }, { -45444, 10, -4 }, { -23207, 10, -4 }, { -9196, 10, -4 }, { -33852, 10, -4 }, { -8665, 10, -4 }, { 11351, 10, -4 }, { 17966, 10, -4 }, { -623, 10, -4 }, { -728, 10, -3 }, { 8575, 10, -4 } }, z { { 2789, 10, -4 }, { 801, 10, -3 }, { 4565, 10, -4 }, { 1735, 10, -4 }, { -396, 10, -3 }, { 9591, 10, -4 }, { -2282, 10, -4 }, { 3707, 10, -4 }, { 341, 10, -4 }, { 20348, 10, -4 }, { -8496, 10, -4 }, { 4226, 10, -4 }, { 2621, 10, -4 }, { -1078, 10, -4 }, { 3537, 10, -4 }, { -2968, 10, -4 }, { 257, 10, -3 }, { 17, 10, -2 }, { -21595, 10, -4 }, { 904, 10, -3 }, { -5341, 10, -4 }, { 1685, 10, -4 }, { -7248, 10, -4 }, { -8404, 10, -4 }, { 2572, 10, -4 }, { -5025, 10, -4 }, { -12638, 10, -4 }, { 14682, 10, -4 }, { -7289, 10, -4 }, { -10076, 10, -4 }, { 17707, 10, -4 }, { 258, 10, -2 }, { 28226, 10, -4 }, { -10135, 10, -4 }, { -5166, 10, -4 }, { 12374, 10, -4 }, { -4276, 10, -4 }, { 2546, 10, -4 }, { -2165, 10, -4 }, { 1053, 10, -4 }, { 13016, 10, -4 }, { 17114, 10, -4 }, { 1009, 10, -4 }, { -29032, 10, -4 }, { -25803, 10, -4 }, { -21069, 10, -4 }, { -6323, 10, -4 }, { 1267, 10, -4 }, { -9621, 10, -4 }, { -11692, 10, -4 }, { -8928, 10, -4 }, { 5108, 10, -4 }, { -10059, 10, -4 }, { -22799, 10, -4 }, { -7654, 10, -4 }, { -13328, 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 "040C7F7B00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1015582, 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 { 35552, 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 { "10693767 8 17986098626963205119", "10763959 59 18261951848281472421", "10930396 42 18190998168408121258", "12166972 35 18201155452102753857", "12173636 292 17474951407531568420", "12422481 6 18120067702316097896", "12788726 201 17973451997107195170", "13540713 4 18189342428033971219", "138480 1 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168 18410849936953571213", "5265222 85 17545611514498035924", "53794403 172 18261675986594707733", "6287921 2 18118131500297210221", "9981440 41 17906449183732234362" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53868, 10, -2 }, { 1036, 10, -2 }, { 621, 10, -2 }, { 123, 10, -2 }, { 2014, 10, -2 }, { 507, 10, -2 }, { 1, 10, -1 }, { -3, 10, -2 }, { 409, 10, -2 }, { -882, 10, -2 }, { 85, 10, -2 }, { -21, 10, -2 }, { 105, 10, -2 }, { 107, 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 { 1122103, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3079, 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 { 4, 2, 9, 1, 5, 10, 3, 6, 7, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "31", "1 -0.2", "11 0.27", "12 0.27", "13 0.1", "14 0.1", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.15", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.54", "26 0.3", "3 -0.57", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.37", "6 0.37", "7 0.27", "8 0.1", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 84, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "7", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "6 1 3 8 9 13 14 rings", "6 8 13 15 17 18 22 rings", "6 9 14 16 21 23 24 rings" } } }, count { heavy-atom 27, 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 2 } }