PC-Compounds ::= { { id { id cid 53383173 }, 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 { 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39, 39, 40 }, aid2 { 10, 11, 22, 37, 7, 9, 11, 10, 17, 44, 12, 15, 8, 10, 41, 13, 14, 12, 16, 15, 21, 19, 42, 20, 43, 22, 25, 45, 23, 24, 19, 20, 27, 46, 47, 26, 48, 32, 28, 30, 29, 31, 26, 49, 50, 34, 35, 33, 51, 33, 52, 53, 54, 55, 56, 57, 58, 36, 59, 60, 38, 61, 39, 62, 37, 63, 64, 40, 65, 40, 66, 67 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 10, below 41, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 14399, 10, -4 }, { 4679, 10, -4 }, { 13318, 10, -4 }, { 13015, 10, -4 }, { 9946, 10, -4 }, { 27782, 10, -4 }, { 5352, 10, -4 }, { -9491, 10, -4 }, { 21046, 10, -4 }, { 10604, 10, -4 }, { 12015, 10, -4 }, { 28099, 10, -4 }, { -16087, 10, -4 }, { -16589, 10, -4 }, { 20637, 10, -4 }, { 22026, 10, -4 }, { 13874, 10, -4 }, { -36879, 10, -4 }, { -29782, 10, -4 }, { -30283, 10, -4 }, { 35976, 10, -4 }, { 20934, 10, -4 }, { 4502, 10, -4 }, { 27116, 10, -4 }, { 29903, 10, -4 }, { 36874, 10, -4 }, { -51085, 10, -4 }, { 8374, 10, -4 }, { 30989, 10, -4 }, { -9758, 10, -4 }, { 37388, 10, -4 }, { 27739, 10, -4 }, { 21618, 10, -4 }, { -60206, 10, -4 }, { -55659, 10, -4 }, { 24068, 10, -4 }, { 15282, 10, -4 }, { -73904, 10, -4 }, { -69355, 10, -4 }, { -78477, 10, -4 }, { 6297, 10, -4 }, { -10716, 10, -4 }, { -12006, 10, -4 }, { 314, 10, -3 }, { 17035, 10, -4 }, { -34773, 10, -4 }, { -35665, 10, -4 }, { 4151, 10, -3 }, { 30593, 10, -4 }, { 43013, 10, -4 }, { 1206, 10, -4 }, { 41263, 10, -4 }, { -15593, 10, -4 }, { -10499, 10, -4 }, { -14485, 10, -4 }, { 47458, 10, -4 }, { 36057, 10, -4 }, { 37184, 10, -4 }, { 3451, 10, -3 }, { 24632, 10, -4 }, { -5681, 10, -3 }, { -48684, 10, -4 }, { 27406, 10, -4 }, { 9841, 10, -4 }, { -81007, 10, -4 }, { -72919, 10, -4 }, { -89141, 10, -4 } }, y { { 11196, 10, -4 }, { -12579, 10, -4 }, { -30922, 10, -4 }, { -8, 10, -1 }, { 2746, 10, -3 }, { -31875, 10, -4 }, { 4316, 10, -4 }, { 2011, 10, -4 }, { -12672, 10, -4 }, { 14533, 10, -4 }, { -1525, 10, -3 }, { -24637, 10, -4 }, { -7241, 10, -4 }, { 9131, 10, -4 }, { -27661, 10, -4 }, { -5823, 10, -4 }, { 3948, 10, -3 }, { -2251, 10, -4 }, { -9371, 10, -4 }, { 7, 10, -1 }, { -29602, 10, -4 }, { -35373, 10, -4 }, { 49563, 10, -4 }, { 41247, 10, -4 }, { -10855, 10, -4 }, { -22755, 10, -4 }, { -4456, 10, -4 }, { 61414, 10, -4 }, { 53096, 10, -4 }, { 4797, 10, -3 }, { 3063, 10, -3 }, { -46781, 10, -4 }, { 6318, 10, -3 }, { 3176, 10, -4 }, { -14211, 10, -4 }, { -49517, 10, -4 }, { -39584, 10, -4 }, { 1053, 10, -4 }, { -16337, 10, -4 }, { -8703, 10, -4 }, { 8855, 10, -4 }, { -12823, 10, -4 }, { 16319, 10, -4 }, { 28729, 10, -4 }, { 3507, 10, -4 }, { -16609, 10, -4 }, { 12609, 10, -4 }, { -38882, 10, -4 }, { -5464, 10, -4 }, { -26689, 10, -4 }, { 69373, 10, -4 }, { 54613, 10, -4 }, { 57025, 10, -4 }, { 46048, 10, -4 }, { 39812, 10, -4 }, { 3496, 10, -3 }, { 25603, 10, -4 }, { 23267, 10, -4 }, { -52468, 10, -4 }, { 72404, 10, -4 }, { 10822, 10, -4 }, { -20249, 10, -4 }, { -57703, 10, -4 }, { -37381, 10, -4 }, { 6995, 10, -4 }, { -23933, 10, -4 }, { -10358, 10, -4 } }, z { { 12357, 10, -4 }, { 13894, 10, -4 }, { 2842, 10, -3 }, { -7397, 10, -4 }, { -3975, 10, -4 }, { -45, 10, -2 }, { -8923, 10, -4 }, { -7218, 10, -4 }, { -18158, 10, -4 }, { 1165, 10, -4 }, { 445, 10, -3 }, { -16456, 10, -4 }, { -15311, 10, -4 }, { 245, 10, -3 }, { 5439, 10, -4 }, { -30378, 10, -4 }, { 2372, 10, -4 }, { -4063, 10, -4 }, { -13733, 10, -4 }, { 4028, 10, -4 }, { -26943, 10, -4 }, { 18082, 10, -4 }, { 4623, 10, -4 }, { 6379, 10, -4 }, { -40748, 10, -4 }, { -3904, 10, -3 }, { -2433, 10, -4 }, { 1088, 10, -3 }, { 12636, 10, -4 }, { 448, 10, -4 }, { 411, 10, -3 }, { 21654, 10, -4 }, { 14886, 10, -4 }, { -972, 10, -3 }, { 6424, 10, -4 }, { 35045, 10, -4 }, { 38704, 10, -4 }, { -8151, 10, -4 }, { 7994, 10, -4 }, { 706, 10, -4 }, { -18756, 10, -4 }, { -22931, 10, -4 }, { 9141, 10, -4 }, { -11434, 10, -4 }, { -32622, 10, -4 }, { -20134, 10, -4 }, { 11634, 10, -4 }, { -2569, 10, -3 }, { -50153, 10, -4 }, { -47085, 10, -4 }, { 12719, 10, -4 }, { 1584, 10, -3 }, { 2456, 10, -4 }, { -10304, 10, -4 }, { 5984, 10, -4 }, { 3854, 10, -4 }, { -5523, 10, -4 }, { 12194, 10, -4 }, { 15438, 10, -4 }, { 19765, 10, -4 }, { -16668, 10, -4 }, { 12183, 10, -4 }, { 41255, 10, -4 }, { 47772, 10, -4 }, { -13824, 10, -4 }, { 1489, 10, -3 }, { 1929, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E900500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1473174, 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 { 55888, 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 { "10074138 170 17113228076562251529", "10258939 38 17914909630168305782", "11093857 5 17535766409862386051", "11763715 3 18046908169376342266", "12788726 201 17688896140874193721", "14068700 675 17244413097905970490", "14150023 79 18192986235264124349", "15200665 1 16971385029027681257", "15324884 4 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-2 }, { 77, 10, -2 }, { -437, 10, -2 }, { 264, 10, -2 }, { -1571, 10, -2 }, { -889, 10, -2 }, { -603, 10, -2 }, { -658, 10, -2 }, { 155, 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 { 1770296, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4159, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 17, 38, 19, 11, 28, 34, 30, 29, 26, 10, 36, 35, 24, 23, 14, 32, 27, 21, 15, 12, 8, 9, 22, 33, 37, 7, 5, 20, 16, 6, 25, 4, 13, 1, 18, 3, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "58", "1 -0.57", "10 0.57", "11 0.63", "12 0.18", "13 -0.15", "14 -0.15", "15 0.53", "16 -0.15", "17 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.05", "23 -0.14", "24 -0.14", "25 -0.15", "26 -0.15", "28 -0.15", "29 -0.15", "3 -0.28", "30 0.14", "31 0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.01", "38 -0.15", "39 -0.15", "4 -0.48", "40 -0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "52 0.15", "59 0.15", "6 -0.63", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 0.5", "8 -0.14", "9 0.12" } }, { 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 { 7, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "5 3 22 32 36 37 rings", "6 17 23 24 28 29 33 rings", "6 27 34 35 38 39 40 rings", "6 4 6 9 11 12 15 rings", "6 8 13 14 18 19 20 rings", "6 9 12 16 21 25 26 rings" } } }, count { heavy-atom 40, 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 3 } } }