PC-Compounds ::= { { id { id cid 56947267 }, 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, 68, 69, 70, 71, 72, 73, 74 }, element { o, 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, 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, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42 }, aid2 { 12, 26, 16, 21, 26, 16, 17, 19, 10, 21, 51, 30, 38, 35, 41, 10, 11, 14, 16, 12, 43, 13, 44, 45, 15, 46, 15, 47, 48, 17, 18, 49, 50, 20, 22, 52, 24, 53, 54, 23, 55, 25, 23, 56, 57, 28, 29, 27, 58, 59, 30, 31, 60, 61, 32, 62, 33, 63, 35, 36, 37, 34, 64, 34, 65, 66, 67, 39, 68, 40, 69, 41, 70, 42, 71, 42, 72, 73, 74 }, order { single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, 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, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 14, bottom 11, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 12, bottom 9, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 15, bottom 10, below 46, 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, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -27564, 10, -4 }, { -24475, 10, -4 }, { 12557, 10, -4 }, { -34564, 10, -4 }, { -649, 10, -3 }, { -999, 10, -4 }, { -32925, 10, -4 }, { -43566, 10, -4 }, { -15797, 10, -4 }, { -12453, 10, -4 }, { -28919, 10, -4 }, { -24293, 10, -4 }, { -40456, 10, -4 }, { -443, 10, -3 }, { -36598, 10, -4 }, { -16499, 10, -4 }, { 61, 10, -3 }, { 999, 10, -4 }, { -3743, 10, -4 }, { 11083, 10, -4 }, { 10643, 10, -4 }, { 11569, 10, -4 }, { 16573, 10, -4 }, { 6799, 10, -4 }, { 21021, 10, -4 }, { -32625, 10, -4 }, { 33978, 10, -4 }, { 20243, 10, -4 }, { 3153, 10, -4 }, { -35611, 10, -4 }, { 44095, 10, -4 }, { 30042, 10, -4 }, { 12951, 10, -4 }, { 26395, 10, -4 }, { -40837, 10, -4 }, { 53174, 10, -4 }, { 44381, 10, -4 }, { -35653, 10, -4 }, { 6254, 10, -3 }, { 53745, 10, -4 }, { -40879, 10, -4 }, { 62826, 10, -4 }, { -9825, 10, -4 }, { -27319, 10, -4 }, { -32029, 10, -4 }, { -21168, 10, -4 }, { -43724, 10, -4 }, { -49055, 10, -4 }, { -45145, 10, -4 }, { -34598, 10, -4 }, { -1683, 10, -4 }, { -2801, 10, -4 }, { -1304, 10, -3 }, { -1047, 10, -4 }, { 14842, 10, -4 }, { 15956, 10, -4 }, { 24733, 10, -4 }, { 23025, 10, -4 }, { 16671, 10, -4 }, { 3192, 10, -3 }, { 38262, 10, -4 }, { 23374, 10, -4 }, { -7282, 10, -4 }, { 40506, 10, -4 }, { 10111, 10, -4 }, { 34024, 10, -4 }, { -43042, 10, -4 }, { 53032, 10, -4 }, { 37346, 10, -4 }, { -33488, 10, -4 }, { 69603, 10, -4 }, { 53965, 10, -4 }, { -43066, 10, -4 }, { 70116, 10, -4 } }, y { { -7135, 10, -4 }, { 8296, 10, -4 }, { 8609, 10, -4 }, { -23287, 10, -4 }, { 23067, 10, -4 }, { 2653, 10, -4 }, { -21637, 10, -4 }, { -47513, 10, -4 }, { 2172, 10, -3 }, { 10635, 10, -4 }, { 29061, 10, -4 }, { 1567, 10, -4 }, { 19661, 10, -4 }, { 31798, 10, -4 }, { 9781, 10, -4 }, { 16504, 10, -4 }, { 3209, 10, -3 }, { 39974, 10, -4 }, { 21069, 10, -4 }, { 40408, 10, -4 }, { 2362, 10, -4 }, { 48431, 10, -4 }, { 48641, 10, -4 }, { 10616, 10, -4 }, { -6782, 10, -4 }, { -19286, 10, -4 }, { -7276, 10, -4 }, { 14287, 10, -4 }, { -2764, 10, -4 }, { -27365, 10, -4 }, { -16526, 10, -4 }, { 4579, 10, -4 }, { -12474, 10, -4 }, { -8802, 10, -4 }, { -40075, 10, -4 }, { -11619, 10, -4 }, { -29999, 10, -4 }, { -29076, 10, -4 }, { -20185, 10, -4 }, { -38566, 10, -4 }, { -41785, 10, -4 }, { -33658, 10, -4 }, { 15811, 10, -4 }, { 35694, 10, -4 }, { 35549, 10, -4 }, { -4369, 10, -4 }, { 14236, 10, -4 }, { 25591, 10, -4 }, { 3193, 10, -4 }, { 15285, 10, -4 }, { -2979, 10, -4 }, { 3987, 10, -3 }, { 17864, 10, -4 }, { 30559, 10, -4 }, { 41107, 10, -4 }, { 54929, 10, -4 }, { 55362, 10, -4 }, { -3215, 10, -4 }, { -16822, 10, -4 }, { -10506, 10, -4 }, { 2792, 10, -4 }, { 24623, 10, -4 }, { -5769, 10, -4 }, { 7441, 10, -4 }, { -22893, 10, -4 }, { -1636, 10, -3 }, { -44805, 10, -4 }, { -1147, 10, -4 }, { -33943, 10, -4 }, { -24478, 10, -4 }, { -16366, 10, -4 }, { -49058, 10, -4 }, { -47756, 10, -4 }, { -4033, 10, -3 } }, z { { -1012, 10, -3 }, { 12209, 10, -4 }, { -31175, 10, -4 }, { -24955, 10, -4 }, { 15196, 10, -4 }, { -133, 10, -2 }, { 10416, 10, -4 }, { 8453, 10, -4 }, { -6803, 10, -4 }, { -17154, 10, -4 }, { -10283, 10, -4 }, { -20916, 10, -4 }, { -13751, 10, -4 }, { -5775, 10, -4 }, { -24721, 10, -4 }, { 7909, 10, -4 }, { 7221, 10, -4 }, { -15583, 10, -4 }, { 29236, 10, -4 }, { 10833, 10, -4 }, { -20777, 10, -4 }, { -12124, 10, -4 }, { 988, 10, -4 }, { 31466, 10, -4 }, { -14516, 10, -4 }, { -1358, 10, -3 }, { -22591, 10, -4 }, { 32045, 10, -4 }, { 32963, 10, -4 }, { -1486, 10, -4 }, { -16339, 10, -4 }, { 34118, 10, -4 }, { 35037, 10, -4 }, { 35615, 10, -4 }, { -2449, 10, -4 }, { -6956, 10, -4 }, { -19936, 10, -4 }, { 21319, 10, -4 }, { -1169, 10, -4 }, { -14151, 10, -4 }, { 20355, 10, -4 }, { -4768, 10, -4 }, { -26488, 10, -4 }, { -1889, 10, -3 }, { -1987, 10, -4 }, { -29618, 10, -4 }, { -4809, 10, -4 }, { -17083, 10, -4 }, { -2664, 10, -3 }, { -33997, 10, -4 }, { -4871, 10, -4 }, { -25742, 10, -4 }, { 34113, 10, -4 }, { 34016, 10, -4 }, { 20946, 10, -4 }, { -19648, 10, -4 }, { 3506, 10, -4 }, { -4333, 10, -4 }, { -13692, 10, -4 }, { -32881, 10, -4 }, { -235, 10, -2 }, { 31247, 10, -4 }, { 32519, 10, -4 }, { 34634, 10, -4 }, { 36194, 10, -4 }, { 37235, 10, -4 }, { -11946, 10, -4 }, { -4053, 10, -4 }, { -2722, 10, -3 }, { 30882, 10, -4 }, { 6144, 10, -4 }, { -16948, 10, -4 }, { 29121, 10, -4 }, { -26, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0364F24300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1159177, 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 { 60994, 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 { "11285246 1 16951425375431958439", "11488393 25 18122063375442910472", "12156800 1 18260536836165208731", "14856354 85 17396641711764337368", "15684970 41 18335974316004047857", "18603816 31 17538583019661814054", "20764821 26 15910752897911012168", "20771845 35 17630581604892054231", "42626532 9 18411416185774372866", "469060 322 18125475014417180002" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82094, 10, -2 }, { 1019, 10, -2 }, { 709, 10, -2 }, { 433, 10, -2 }, { 1371, 10, -2 }, { 42, 10, -2 }, { 379, 10, -2 }, { -1603, 10, -2 }, { -483, 10, -2 }, { -415, 10, -2 }, { 7, 10, -2 }, { 173, 10, -2 }, { -19, 10, -2 }, { 375, 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 { 1800361, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4375, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 26, 46, 35, 43, 39, 19, 52, 3, 44, 23, 6, 30, 40, 18, 41, 21, 32, 37, 47, 33, 12, 48, 49, 42, 38, 14, 45, 31, 29, 34, 4, 51, 50, 36, 10, 27, 22, 13, 7, 25, 24, 9, 20, 28, 2, 16, 15, 8, 11, 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 { "57", "1 -0.43", "10 0.3", "12 0.28", "14 -0.14", "16 0.57", "17 0.12", "18 -0.15", "19 0.44", "2 -0.57", "20 -0.15", "21 0.57", "22 -0.15", "23 -0.15", "24 -0.14", "25 0.06", "26 0.63", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.4", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.16", "36 -0.15", "37 -0.15", "38 0.16", "39 -0.15", "4 -0.57", "40 -0.15", "41 0.16", "42 -0.15", "5 -0.48", "51 0.37", "52 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.73", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.62", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "8 -0.62", "9 0.2" } }, { 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 { 112, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "5 5 9 14 16 17 rings", "6 14 17 18 20 22 23 rings", "6 24 28 29 32 33 34 rings", "6 31 36 37 39 40 42 rings", "6 7 8 30 35 38 41 rings", "6 9 10 11 12 13 15 rings" } } }, count { heavy-atom 42, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }