PC-Compounds ::= { { id { id cid 49790741 }, 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 }, element { cl, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 27, 28, 29, 29, 29 }, aid2 { 24, 9, 11, 13, 28, 11, 16, 13, 17, 34, 25, 28, 44, 9, 10, 30, 31, 13, 32, 11, 12, 14, 15, 18, 19, 16, 33, 35, 22, 23, 20, 36, 21, 37, 24, 40, 24, 41, 26, 38, 27, 39, 26, 27, 42, 43, 29, 45, 46, 47 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 8, bottom 13, below 32, parity any, 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 }, conformers { { x { { 53861, 10, -4 }, { 11386, 10, -4 }, { -12199, 10, -4 }, { -74888, 10, -4 }, { 32961, 10, -4 }, { -14105, 10, -4 }, { -66533, 10, -4 }, { 15074, 10, -4 }, { 63, 10, -2 }, { 27067, 10, -4 }, { 24377, 10, -4 }, { 39599, 10, -4 }, { -7699, 10, -4 }, { 43047, 10, -4 }, { 48981, 10, -4 }, { 45223, 10, -4 }, { -27358, 10, -4 }, { 48475, 10, -4 }, { 40959, 10, -4 }, { 51818, 10, -4 }, { 44302, 10, -4 }, { -32242, 10, -4 }, { -35533, 10, -4 }, { 49731, 10, -4 }, { -53474, 10, -4 }, { -45299, 10, -4 }, { -4859, 10, -3 }, { -76139, 10, -4 }, { -89103, 10, -4 }, { 1702, 10, -3 }, { 10791, 10, -4 }, { 6172, 10, -4 }, { 59032, 10, -4 }, { -8843, 10, -4 }, { 52278, 10, -4 }, { 50163, 10, -4 }, { 36732, 10, -4 }, { -25975, 10, -4 }, { -32445, 10, -4 }, { 56039, 10, -4 }, { 42621, 10, -4 }, { -48973, 10, -4 }, { -54325, 10, -4 }, { -69341, 10, -4 }, { -96456, 10, -4 }, { -87422, 10, -4 }, { -93012, 10, -4 } }, y { { -49913, 10, -4 }, { 28979, 10, -4 }, { 23728, 10, -4 }, { 3145, 10, -4 }, { 3542, 10, -3 }, { 4439, 10, -4 }, { -12714, 10, -4 }, { 4901, 10, -4 }, { 16648, 10, -4 }, { 12357, 10, -4 }, { 25855, 10, -4 }, { 7905, 10, -4 }, { 15504, 10, -4 }, { -6127, 10, -4 }, { 17389, 10, -4 }, { 30827, 10, -4 }, { 111, 10, -4 }, { -1175, 10, -3 }, { -14044, 10, -4 }, { -25289, 10, -4 }, { -27583, 10, -4 }, { -11308, 10, -4 }, { 7257, 10, -4 }, { -33205, 10, -4 }, { -8435, 10, -4 }, { -15581, 10, -4 }, { 2984, 10, -4 }, { -6899, 10, -4 }, { -14602, 10, -4 }, { -1918, 10, -4 }, { -689, 10, -4 }, { 17692, 10, -4 }, { 1455, 10, -3 }, { -132, 10, -3 }, { 3846, 10, -3 }, { -572, 10, -3 }, { -9818, 10, -4 }, { -16969, 10, -4 }, { 16173, 10, -4 }, { -29536, 10, -4 }, { -33632, 10, -4 }, { -24498, 10, -4 }, { 9019, 10, -4 }, { -21118, 10, -4 }, { -9622, 10, -4 }, { -24737, 10, -4 }, { -15078, 10, -4 } }, z { { -1498, 10, -4 }, { 4182, 10, -4 }, { -3251, 10, -4 }, { -14871, 10, -4 }, { -3443, 10, -4 }, { 10088, 10, -4 }, { 444, 10, -4 }, { 53, 10, -2 }, { 9745, 10, -4 }, { 1034, 10, -4 }, { 446, 10, -4 }, { -261, 10, -3 }, { 466, 10, -3 }, { -2342, 10, -4 }, { -6651, 10, -4 }, { -6899, 10, -4 }, { 7662, 10, -4 }, { 9212, 10, -4 }, { -13634, 10, -4 }, { 9472, 10, -4 }, { -13376, 10, -4 }, { 14012, 10, -4 }, { -1094, 10, -4 }, { -1822, 10, -4 }, { 2848, 10, -4 }, { 11606, 10, -4 }, { -3503, 10, -4 }, { -794, 10, -3 }, { -7776, 10, -4 }, { 13631, 10, -4 }, { -3088, 10, -4 }, { 20672, 10, -4 }, { -9624, 10, -4 }, { 16627, 10, -4 }, { -10027, 10, -4 }, { 18103, 10, -4 }, { -2272, 10, -3 }, { 20856, 10, -4 }, { -637, 10, -3 }, { 18544, 10, -4 }, { -22249, 10, -4 }, { 16623, 10, -4 }, { -104, 10, -2 }, { 5456, 10, -4 }, { -14156, 10, -4 }, { -11525, 10, -4 }, { 2427, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7BF1500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 946461, 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 { 40713, 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 { "10 15 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software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3076, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 10, 25, 5, 22, 19, 31, 27, 28, 8, 23, 16, 34, 20, 11, 21, 24, 4, 35, 9, 12, 2, 7, 29, 13, 26, 17, 18, 3, 6, 30, 32, 14, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "10 -0.14", "11 0.39", "13 0.57", "15 -0.15", "16 0.16", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.18", "25 0.12", "26 -0.15", "27 -0.15", "28 0.57", "29 0.06", "3 -0.57", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "5 -0.62", "6 -0.55", "7 -0.55", "8 0.14", "9 0.34" } }, { 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 { 66, 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 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "5 2 8 9 10 11 rings", "6 14 18 19 20 21 24 rings", "6 17 22 23 25 26 27 rings", "6 5 10 11 12 15 16 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }