PC-Compound ::= { id { id cid 55676195 }, 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 }, element { s, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 12, 19, 20, 29, 22, 30, 15, 21, 14, 15, 38, 10, 12, 13, 21, 41, 10, 15, 31, 32, 19, 12, 17, 18, 16, 33, 34, 21, 35, 36, 24, 25, 20, 37, 23, 39, 40, 22, 23, 42, 26, 43, 27, 44, 28, 45, 28, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, 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, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -7132, 10, -4 }, { -39909, 10, -4 }, { -56164, 10, -4 }, { 39105, 10, -4 }, { 37334, 10, -4 }, { 3844, 10, -3 }, { 127, 10, -3 }, { 41397, 10, -4 }, { 23811, 10, -4 }, { 11158, 10, -4 }, { -21042, 10, -4 }, { -884, 10, -3 }, { 35246, 10, -4 }, { 48452, 10, -4 }, { 34507, 10, -4 }, { 20684, 10, -4 }, { -24675, 10, -4 }, { -29201, 10, -4 }, { 8424, 10, -4 }, { -36465, 10, -4 }, { 41923, 10, -4 }, { -44624, 10, -4 }, { -40992, 10, -4 }, { 16744, 10, -4 }, { 11094, 10, -4 }, { 3215, 10, -4 }, { -2435, 10, -4 }, { -6375, 10, -4 }, { -31023, 10, -4 }, { -63927, 10, -4 }, { 21306, 10, -4 }, { 28072, 10, -4 }, { 40717, 10, -4 }, { 36537, 10, -4 }, { 53324, 10, -4 }, { 56036, 10, -4 }, { -18034, 10, -4 }, { 33991, 10, -4 }, { -26809, 10, -4 }, { 14595, 10, -4 }, { 45189, 10, -4 }, { -46802, 10, -4 }, { 2412, 10, -3 }, { 14011, 10, -4 }, { 141, 10, -4 }, { -9908, 10, -4 }, { -16909, 10, -4 }, { -30334, 10, -4 }, { -21208, 10, -4 }, { -35309, 10, -4 }, { -72734, 10, -4 }, { -67592, 10, -4 }, { -58499, 10, -4 } }, y { { 25837, 10, -4 }, { -805, 10, -4 }, { -9441, 10, -4 }, { 16312, 10, -4 }, { -16474, 10, -4 }, { 13489, 10, -4 }, { 19615, 10, -4 }, { -14563, 10, -4 }, { 29842, 10, -4 }, { 27069, 10, -4 }, { 1117, 10, -3 }, { 18333, 10, -4 }, { -26978, 10, -4 }, { 3269, 10, -4 }, { 19281, 10, -4 }, { -25239, 10, -4 }, { 8583, 10, -4 }, { 6836, 10, -4 }, { 31329, 10, -4 }, { 1661, 10, -4 }, { -10334, 10, -4 }, { -2673, 10, -4 }, { -84, 10, -4 }, { -22021, 10, -4 }, { -26839, 10, -4 }, { -20402, 10, -4 }, { -25218, 10, -4 }, { -21999, 10, -4 }, { 3962, 10, -4 }, { -13517, 10, -4 }, { 30961, 10, -4 }, { 39435, 10, -4 }, { -3062, 10, -3 }, { -34471, 10, -4 }, { 4002, 10, -4 }, { 4718, 10, -4 }, { 12182, 10, -4 }, { 164, 10, -2 }, { 8274, 10, -4 }, { 37202, 10, -4 }, { -859, 10, -3 }, { -3206, 10, -4 }, { -20728, 10, -4 }, { -29373, 10, -4 }, { -1791, 10, -3 }, { -2648, 10, -3 }, { -20878, 10, -4 }, { 14894, 10, -4 }, { -858, 10, -4 }, { 1113, 10, -4 }, { -18737, 10, -4 }, { -4915, 10, -4 }, { -20675, 10, -4 } }, z { { 21702, 10, -4 }, { -25435, 10, -4 }, { -4607, 10, -4 }, { 9527, 10, -4 }, { -22748, 10, -4 }, { -13521, 10, -4 }, { -194, 10, -3 }, { 56, 10, -4 }, { -3495, 10, -4 }, { 4181, 10, -4 }, { 3496, 10, -4 }, { 6364, 10, -4 }, { 4168, 10, -4 }, { -14364, 10, -4 }, { -147, 10, -3 }, { 7385, 10, -4 }, { -9721, 10, -4 }, { 13947, 10, -4 }, { 1701, 10, -3 }, { -12487, 10, -4 }, { -13148, 10, -4 }, { -2037, 10, -4 }, { 1118, 10, -3 }, { 20373, 10, -4 }, { -2618, 10, -4 }, { 23358, 10, -4 }, { 366, 10, -4 }, { 13354, 10, -4 }, { -35522, 10, -4 }, { 6645, 10, -4 }, { -14107, 10, -4 }, { -31, 10, -3 }, { 12937, 10, -4 }, { -3732, 10, -4 }, { -24134, 10, -4 }, { -6602, 10, -4 }, { -1751, 10, -3 }, { -22173, 10, -4 }, { 2444, 10, -3 }, { 2366, 10, -3 }, { 7347, 10, -4 }, { 1979, 10, -3 }, { 28249, 10, -4 }, { -12772, 10, -4 }, { 33472, 10, -4 }, { -7413, 10, -4 }, { 15711, 10, -4 }, { -35465, 10, -4 }, { -34869, 10, -4 }, { -45188, 10, -4 }, { 276, 10, -3 }, { 1235, 10, -3 }, { 12912, 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 "03518D2300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 82797, 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 { 50753, 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 { "11135609 187 18337116772983988153", "12156800 1 14610321196372879752", "12166972 35 17749671762639031802", "12597179 24 17697020797918569504", "12838863 1 18408879625687527578", "13617811 41 17168141287163849447", "14114207 22 17246623250196266040", "14251757 17 18334579061565377522", "14787075 74 18260840275773742283", "14931854 50 18336844021654671980", "15001296 14 17987789851870681359", "15721738 202 17917726707612332387", "17492 54 18187941568346325570", "1813 80 17774989164550540863", "19026451 147 18340474578552735254", "20764821 26 18195260020957070194", "20775438 99 18200581626860506046", "235170 7 17385729101223029964", "238 59 18041560243935019556", "3298306 158 18187072992667472993", "437795 51 18335153024559004547", "4409770 3 16182956065799211328", "463206 1 18129940199287005140", "469060 322 16158264045421454139", "59755656 215 18114740538482517723", "6287921 2 17769108842883955898", "6669772 16 18265329702130049920", "9981440 41 15760459875694749209" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58282, 10, -2 }, { 1055, 10, -2 }, { 407, 10, -2 }, { 252, 10, -2 }, { 677, 10, -2 }, { 47, 10, -2 }, { 136, 10, -2 }, { -308, 10, -2 }, { 462, 10, -2 }, { -375, 10, -2 }, { -198, 10, -2 }, { 114, 10, -2 }, { 3, 10, -2 }, { -1, 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 { 122716, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3302, 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 { 2, 126, 93, 119, 72, 135, 71, 129, 150, 102, 167, 170, 30, 80, 55, 105, 100, 101, 141, 54, 89, 24, 130, 134, 46, 183, 33, 140, 124, 81, 13, 47, 182, 39, 172, 139, 97, 142, 99, 107, 79, 36, 164, 62, 155, 197, 14, 58, 70, 193, 196, 115, 29, 76, 78, 199, 194, 83, 181, 109, 37, 95, 96, 44, 19, 75, 69, 73, 190, 175, 158, 160, 20, 88, 94, 177, 87, 151, 48, 50, 111, 12, 133, 171, 15, 42, 110, 114, 7, 161, 146, 173, 149, 178, 153, 137, 166, 125, 157, 163, 169, 116, 57, 28, 185, 174, 147, 31, 127, 198, 32, 145, 165, 18, 68, 104, 192, 10, 186, 17, 49, 106, 51, 67, 156, 60, 122, 200, 16, 5, 117, 191, 65, 91, 103, 26, 63, 61, 176, 77, 187, 52, 11, 132, 123, 152, 159, 92, 118, 154, 1, 41, 168, 113, 34, 136, 120, 56, 143, 144, 85, 90, 82, 184, 43, 189, 25, 23, 45, 74, 66, 179, 8, 38, 22, 4, 112, 3, 86, 64, 53, 35, 180, 27, 108, 84, 162, 188, 138, 148, 195, 40, 59, 121, 6, 21, 131, 128, 98, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.08", "10 0.05", "11 0.05", "12 0.33", "13 0.44", "14 0.36", "15 0.57", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.11", "2 -0.36", "20 0.08", "21 0.57", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "37 0.15", "38 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.73", "7 -0.57", "8 -0.73", "9 0.24" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "5 1 7 10 12 19 rings", "6 11 17 18 20 22 23 rings", "6 16 24 25 26 27 28 rings" } } }, count { heavy-atom 30, 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 4 } }