PC-Compounds ::= { { id { id cid 60193607 }, 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 }, element { br, s, 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, 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, 2, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 33, 34 }, aid2 { 32, 3, 6, 15, 19, 65, 26, 10, 12, 23, 24, 26, 16, 18, 27, 28, 31, 11, 14, 35, 13, 16, 13, 36, 37, 17, 19, 38, 39, 20, 21, 22, 25, 18, 40, 26, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 27, 52, 53, 28, 54, 55, 29, 30, 56, 57, 58, 59, 32, 60, 33, 61, 62, 63, 64, 34, 34, 66, 67 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 15, bottom 6, below -1, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 14, bottom 11, below 35, 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 }, conformers { { x { { 23614, 10, -4 }, { 42935, 10, -4 }, { 46492, 10, -4 }, { 42978, 10, -4 }, { -34535, 10, -4 }, { 26927, 10, -4 }, { -41724, 10, -4 }, { -15008, 10, -4 }, { -60543, 10, -4 }, { 22391, 10, -4 }, { 7672, 10, -4 }, { 1626, 10, -3 }, { 4135, 10, -4 }, { 25938, 10, -4 }, { 41676, 10, -4 }, { -2078, 10, -4 }, { -8892, 10, -4 }, { -18058, 10, -4 }, { 40426, 10, -4 }, { 37947, 10, -4 }, { 55234, 10, -4 }, { 30867, 10, -4 }, { -39002, 10, -4 }, { -55868, 10, -4 }, { 553, 10, -4 }, { -32177, 10, -4 }, { -46186, 10, -4 }, { -62617, 10, -4 }, { 9265, 10, -4 }, { -5624, 10, -4 }, { -67334, 10, -4 }, { 11803, 10, -4 }, { -309, 10, -3 }, { 5625, 10, -4 }, { 27052, 10, -4 }, { 18801, 10, -4 }, { 13886, 10, -4 }, { 20018, 10, -4 }, { 23282, 10, -4 }, { -11718, 10, -4 }, { 42425, 10, -4 }, { 47584, 10, -4 }, { 36296, 10, -4 }, { 29045, 10, -4 }, { 46105, 10, -4 }, { 5498, 10, -3 }, { 58118, 10, -4 }, { 63203, 10, -4 }, { 30891, 10, -4 }, { 33418, 10, -4 }, { 20454, 10, -4 }, { -42435, 10, -4 }, { -2835, 10, -3 }, { -57074, 10, -4 }, { -60557, 10, -4 }, { -44721, 10, -4 }, { -41591, 10, -4 }, { -5864, 10, -3 }, { -73338, 10, -4 }, { 14027, 10, -4 }, { -12418, 10, -4 }, { -66141, 10, -4 }, { -78101, 10, -4 }, { -63514, 10, -4 }, { 52224, 10, -4 }, { -7893, 10, -4 }, { 7495, 10, -4 } }, y { { 55185, 10, -4 }, { -1759, 10, -3 }, { -24047, 10, -4 }, { 16156, 10, -4 }, { -10765, 10, -4 }, { -1331, 10, -3 }, { -551, 10, -3 }, { 7462, 10, -4 }, { -10369, 10, -4 }, { 835, 10, -4 }, { 267, 10, -4 }, { -21115, 10, -4 }, { -12438, 10, -4 }, { 6457, 10, -4 }, { -30592, 10, -4 }, { 9932, 10, -4 }, { -15449, 10, -4 }, { -5118, 10, -4 }, { 10905, 10, -4 }, { -43808, 10, -4 }, { -31851, 10, -4 }, { -26544, 10, -4 }, { -724, 10, -4 }, { -76, 10, -2 }, { 23596, 10, -4 }, { -7389, 10, -4 }, { -933, 10, -3 }, { -16167, 10, -4 }, { 31394, 10, -4 }, { 29018, 10, -4 }, { -18371, 10, -4 }, { 44611, 10, -4 }, { 42236, 10, -4 }, { 50033, 10, -4 }, { 666, 10, -3 }, { -23079, 10, -4 }, { -30477, 10, -4 }, { 15341, 10, -4 }, { -279, 10, -4 }, { -25324, 10, -4 }, { 18767, 10, -4 }, { 2853, 10, -4 }, { -51612, 10, -4 }, { -43489, 10, -4 }, { -47357, 10, -4 }, { -39657, 10, -4 }, { -2247, 10, -3 }, { -34431, 10, -4 }, { -34026, 10, -4 }, { -17238, 10, -4 }, { -26537, 10, -4 }, { 9677, 10, -4 }, { -857, 10, -4 }, { -12302, 10, -4 }, { 2303, 10, -4 }, { -4758, 10, -4 }, { -19303, 10, -4 }, { -26395, 10, -4 }, { -16694, 10, -4 }, { 27253, 10, -4 }, { 23081, 10, -4 }, { -13815, 10, -4 }, { -18782, 10, -4 }, { -28634, 10, -4 }, { 19165, 10, -4 }, { 46453, 10, -4 }, { 60312, 10, -4 } }, z { { 1543, 10, -3 }, { 5362, 10, -4 }, { 18424, 10, -4 }, { -24209, 10, -4 }, { 27256, 10, -4 }, { 3996, 10, -4 }, { 5641, 10, -4 }, { 8116, 10, -4 }, { -15397, 10, -4 }, { 313, 10, -3 }, { 5836, 10, -4 }, { 10684, 10, -4 }, { 10191, 10, -4 }, { -10646, 10, -4 }, { -7163, 10, -4 }, { 4983, 10, -4 }, { 13576, 10, -4 }, { 12306, 10, -4 }, { -11255, 10, -4 }, { -38, 10, -3 }, { -14178, 10, -4 }, { -17234, 10, -4 }, { -7958, 10, -4 }, { 8652, 10, -4 }, { 1193, 10, -4 }, { 15664, 10, -4 }, { -18373, 10, -4 }, { -2047, 10, -4 }, { 88, 10, -2 }, { -10078, 10, -4 }, { -25581, 10, -4 }, { 5136, 10, -4 }, { -1374, 10, -3 }, { -6136, 10, -4 }, { 11186, 10, -4 }, { 21164, 10, -4 }, { 5628, 10, -4 }, { -12987, 10, -4 }, { -18832, 10, -4 }, { 17016, 10, -4 }, { -3901, 10, -4 }, { -9857, 10, -4 }, { -7907, 10, -4 }, { 5875, 10, -4 }, { 6043, 10, -4 }, { -21866, 10, -4 }, { -19068, 10, -4 }, { -7104, 10, -4 }, { -25309, 10, -4 }, { -22344, 10, -4 }, { -14029, 10, -4 }, { -8483, 10, -4 }, { -10305, 10, -4 }, { 18466, 10, -4 }, { 9173, 10, -4 }, { -28233, 10, -4 }, { -1865, 10, -3 }, { -1616, 10, -4 }, { 194, 10, -4 }, { 17665, 10, -4 }, { -1615, 10, -3 }, { -35474, 10, -4 }, { -23595, 10, -4 }, { -26026, 10, -4 }, { -24313, 10, -4 }, { -22521, 10, -4 }, { -9131, 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 "03967B4700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 112105, 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 { 55901, 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 { "10556698 54 17533745331659690357", "11093857 51 17898584330236787852", "11115154 58 18338226052274236957", "11135926 11 18117583883888881452", "11331351 85 18058178228360037209", "11445158 3 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urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3893, 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, 14, 15, 27, 6, 17, 28, 13, 10, 26, 24, 4, 25, 3, 20, 29, 22, 23, 8, 16, 18, 21, 7, 5, 30, 2, 9, 12, 19, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.11", "10 0.41", "11 -0.14", "12 0.41", "13 -0.14", "15 0.19", "16 0.31", "17 -0.15", "18 0.4", "19 0.28", "2 0.37", "23 0.3", "24 0.3", "26 0.54", "27 0.27", "28 0.27", "29 -0.15", "3 -0.5", "30 -0.15", "31 0.27", "32 0.11", "33 -0.15", "34 -0.15", "4 -0.68", "40 0.15", "5 -0.57", "6 -0.6", "60 0.15", "61 0.15", "65 0.4", "66 0.15", "67 0.15", "7 -0.66", "8 -0.62", "9 -0.81" } }, { 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 { 88, 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 { "11", "1 1 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 8 acceptor", "1 9 cation", "4 15 20 21 22 hydrophobe", "5 6 10 11 12 13 rings", "6 25 29 30 32 33 34 rings", "6 7 9 23 24 27 28 rings", "6 8 11 13 16 17 18 rings" } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }