PC-Compounds ::= { { id { id cid 55337986 }, 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 }, element { s, s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 23, 23, 23, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29 }, aid2 { 16, 18, 21, 23, 11, 26, 22, 29, 22, 26, 17, 18, 9, 12, 14, 13, 15, 11, 13, 22, 12, 30, 31, 19, 32, 20, 33, 17, 24, 25, 21, 20, 34, 35, 36, 37, 26, 38, 39, 27, 40, 28, 41, 28, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 33385, 10, -4 }, { 1866, 10, -3 }, { -8768, 10, -4 }, { -42405, 10, -4 }, { -34384, 10, -4 }, { 768, 10, -4 }, { 29119, 10, -4 }, { -9913, 10, -4 }, { -22643, 10, -4 }, { -25938, 10, -4 }, { -1342, 10, -3 }, { -5448, 10, -4 }, { -30532, 10, -4 }, { -2023, 10, -4 }, { -27106, 10, -4 }, { 32637, 10, -4 }, { 30274, 10, -4 }, { 3058, 10, -3 }, { -6618, 10, -4 }, { -19135, 10, -4 }, { 29925, 10, -4 }, { -34406, 10, -4 }, { 3053, 10, -4 }, { 34043, 10, -4 }, { 29284, 10, -4 }, { -146, 10, -3 }, { 33021, 10, -4 }, { 30673, 10, -4 }, { -51222, 10, -4 }, { 422, 10, -3 }, { -4037, 10, -3 }, { 7723, 10, -4 }, { -36856, 10, -4 }, { -427, 10, -4 }, { -22708, 10, -4 }, { 39931, 10, -4 }, { 27154, 10, -4 }, { 4117, 10, -4 }, { -4683, 10, -4 }, { 35867, 10, -4 }, { 27442, 10, -4 }, { 34061, 10, -4 }, { 29898, 10, -4 }, { -45462, 10, -4 }, { -58225, 10, -4 }, { -56884, 10, -4 } }, y { { -5949, 10, -4 }, { -42031, 10, -4 }, { -17267, 10, -4 }, { -12516, 10, -4 }, { -25225, 10, -4 }, { -18721, 10, -4 }, { -13801, 10, -4 }, { 19198, 10, -4 }, { 20853, 10, -4 }, { -3242, 10, -4 }, { -4869, 10, -4 }, { 627, 10, -3 }, { 9529, 10, -4 }, { 30522, 10, -4 }, { 33782, 10, -4 }, { 6153, 10, -4 }, { 19, 10, -4 }, { -17974, 10, -4 }, { 43293, 10, -4 }, { 4492, 10, -3 }, { -32393, 10, -4 }, { -14746, 10, -4 }, { -37129, 10, -4 }, { 20071, 10, -4 }, { 8125, 10, -4 }, { -23588, 10, -4 }, { 27862, 10, -4 }, { 21987, 10, -4 }, { -23133, 10, -4 }, { 4871, 10, -4 }, { 10923, 10, -4 }, { 29514, 10, -4 }, { 35296, 10, -4 }, { 51969, 10, -4 }, { 54866, 10, -4 }, { -36709, 10, -4 }, { -3352, 10, -3 }, { -37165, 10, -4 }, { -44378, 10, -4 }, { 24727, 10, -4 }, { 3639, 10, -4 }, { 38656, 10, -4 }, { 28209, 10, -4 }, { -32054, 10, -4 }, { -25309, 10, -4 }, { -19879, 10, -4 } }, z { { 1595, 10, -3 }, { -2022, 10, -4 }, { 11048, 10, -4 }, { -11756, 10, -4 }, { 568, 10, -3 }, { -10221, 10, -4 }, { -8245, 10, -4 }, { 728, 10, -3 }, { 132, 10, -3 }, { 1953, 10, -4 }, { 7814, 10, -4 }, { 10467, 10, -4 }, { -1279, 10, -4 }, { 9879, 10, -4 }, { -1864, 10, -4 }, { 369, 10, -3 }, { -865, 10, -3 }, { 4114, 10, -4 }, { 665, 10, -3 }, { 79, 10, -3 }, { 8335, 10, -4 }, { -892, 10, -4 }, { 5681, 10, -4 }, { 4904, 10, -4 }, { -20166, 10, -4 }, { 78, 10, -3 }, { -6647, 10, -4 }, { -1903, 10, -3 }, { -15563, 10, -4 }, { 15213, 10, -4 }, { -5729, 10, -4 }, { 14583, 10, -4 }, { -645, 10, -3 }, { 8741, 10, -4 }, { -1716, 10, -4 }, { 7183, 10, -4 }, { 18868, 10, -4 }, { 16569, 10, -4 }, { 2976, 10, -4 }, { 1454, 10, -3 }, { -29887, 10, -4 }, { -5924, 10, -4 }, { -27904, 10, -4 }, { -18195, 10, -4 }, { -7445, 10, -4 }, { -24328, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034C640200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 793849, 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 { 35623, 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 { "10498660 4 18050297156539760454", "10675989 125 18335974354938477397", "10940486 97 17978517438354446030", "11135609 187 18194678405234484457", "11513181 2 18271808965239186326", "12553582 1 18122920972942982369", "12788726 201 18337957890862609436", "13122387 1 18410296916980342112", "13140716 1 18411989026641617393", "1361 2 17908694374081815401", "13642711 20 18051384530711174149", "13911987 19 18046350996153570189", "14068700 675 18339349800149263050", "14790565 3 18411147931113083937", "15950262 2 15431151568528537396", "17492 54 18121501512079123085", "17492 89 18338796693749739891", "19319366 153 17462273948617073714", "19930381 70 18338513152924466539", "20715895 44 18042103415595659399", "2132832 1 18191284023175358466", "22393880 68 18269284465345836006", "23227448 37 17981036419398143671", "23558518 356 18188778240528348218", "23559900 14 18339355267241470458", "25265897 201 17411917071652363303", "338550 245 18048603612127573017", "3493558 16 18114730552372468477", "463206 1 18267300022450777383", "6669772 16 17548121690615671047", "70251023 43 18200051563334454942", "7164475 11 18339356375089688627" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57605, 10, -2 }, { 771, 10, -2 }, { 632, 10, -2 }, { 143, 10, -2 }, { 215, 10, -2 }, { 9, 10, -1 }, { 47, 10, -2 }, { -204, 10, -2 }, { 184, 10, -2 }, { 163, 10, -2 }, { 5, 10, -2 }, { -72, 10, -2 }, { 19, 10, -2 }, { -216, 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 { 1239916, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3189, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 113, 17, 27, 81, 66, 98, 106, 95, 72, 101, 93, 51, 18, 31, 99, 103, 32, 96, 30, 109, 60, 77, 53, 21, 24, 33, 8, 2, 86, 92, 9, 12, 85, 107, 88, 67, 114, 39, 11, 37, 73, 48, 75, 74, 19, 41, 59, 13, 78, 110, 71, 20, 15, 64, 45, 100, 47, 70, 5, 57, 38, 29, 94, 97, 82, 102, 68, 50, 55, 62, 65, 44, 105, 43, 46, 69, 42, 52, 25, 87, 112, 6, 115, 4, 56, 80, 61, 111, 22, 90, 14, 34, 28, 76, 108, 104, 54, 40, 36, 16, 10, 84, 91, 26, 63, 58, 35, 89, 79, 7, 49, 3, 23, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 0.09", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.04", "17 0.23", "18 0.2", "19 -0.15", "2 -0.46", "20 -0.15", "21 0.41", "22 0.63", "23 0.29", "24 -0.15", "25 -0.15", "26 0.66", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.23", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.43", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.57", "7 -0.57" } }, { 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 { 8, 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 { "7", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 1 7 16 17 18 rings", "6 16 17 24 25 27 28 rings", "6 8 9 10 11 12 13 rings", "6 8 9 14 15 19 20 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }