PC-Compounds ::= { { id { id cid 22404535 }, 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 }, element { o, o, o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 7, 8, 10, 13, 9, 14, 13, 20, 38, 20, 9, 21, 22, 10, 23, 24, 25, 26, 27, 28, 12, 13, 15, 16, 20, 19, 29, 30, 17, 31, 18, 32, 18, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 21481, 10, -4 }, { -5981, 10, -4 }, { 43752, 10, -4 }, { -19803, 10, -4 }, { -501, 10, -4 }, { -3027, 10, -4 }, { 32604, 10, -4 }, { 15013, 10, -4 }, { 39208, 10, -4 }, { 3269, 10, -4 }, { -25801, 10, -4 }, { -21235, 10, -4 }, { -17236, 10, -4 }, { 49852, 10, -4 }, { -38796, 10, -4 }, { -29664, 10, -4 }, { -47225, 10, -4 }, { -4266, 10, -3 }, { 54463, 10, -4 }, { -7714, 10, -4 }, { 29268, 10, -4 }, { 39751, 10, -4 }, { 22062, 10, -4 }, { 11437, 10, -4 }, { 47666, 10, -4 }, { 31933, 10, -4 }, { 6755, 10, -4 }, { -1726, 10, -4 }, { 42638, 10, -4 }, { 58441, 10, -4 }, { -42477, 10, -4 }, { -26267, 10, -4 }, { -57343, 10, -4 }, { -49227, 10, -4 }, { 61596, 10, -4 }, { 46005, 10, -4 }, { 59218, 10, -4 }, { 8596, 10, -4 } }, y { { -12903, 10, -4 }, { -15127, 10, -4 }, { 3269, 10, -4 }, { -19854, 10, -4 }, { 18826, 10, -4 }, { 12939, 10, -4 }, { -12743, 10, -4 }, { -25572, 10, -4 }, { 896, 10, -4 }, { -25125, 10, -4 }, { -2963, 10, -4 }, { 10136, 10, -4 }, { -13391, 10, -4 }, { 16043, 10, -4 }, { -629, 10, -3 }, { 19904, 10, -4 }, { 348, 10, -3 }, { 16576, 10, -4 }, { 17975, 10, -4 }, { 13923, 10, -4 }, { -14821, 10, -4 }, { -20444, 10, -4 }, { -33359, 10, -4 }, { -27731, 10, -4 }, { 1266, 10, -4 }, { 864, 10, -3 }, { -22445, 10, -4 }, { -34869, 10, -4 }, { 23862, 10, -4 }, { 16706, 10, -4 }, { -16461, 10, -4 }, { 30163, 10, -4 }, { 889, 10, -4 }, { 24184, 10, -4 }, { 10167, 10, -4 }, { 17224, 10, -4 }, { 27738, 10, -4 }, { 2132, 10, -3 } }, z { { 5346, 10, -4 }, { 161, 10, -4 }, { 313, 10, -4 }, { -1763, 10, -3 }, { 6112, 10, -4 }, { -15697, 10, -4 }, { 14185, 10, -4 }, { 5338, 10, -4 }, { 13581, 10, -4 }, { -4247, 10, -4 }, { -1908, 10, -4 }, { -433, 10, -4 }, { -7405, 10, -4 }, { -895, 10, -4 }, { 1918, 10, -4 }, { 4866, 10, -4 }, { 7215, 10, -4 }, { 8689, 10, -4 }, { -15184, 10, -4 }, { -4326, 10, -4 }, { 24411, 10, -4 }, { 11058, 10, -4 }, { 2228, 10, -4 }, { 15473, 10, -4 }, { 20534, 10, -4 }, { 16284, 10, -4 }, { -14287, 10, -4 }, { -4528, 10, -4 }, { 1733, 10, -4 }, { 5876, 10, -4 }, { 838, 10, -4 }, { 6045, 10, -4 }, { 10194, 10, -4 }, { 12807, 10, -4 }, { -18024, 10, -4 }, { -22099, 10, -4 }, { -16473, 10, -4 }, { 3414, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0155DDB700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 529257, 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 { 35585, 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 { "10670039 82 18411139147783325892", "10681291 71 18410580595617809746", "10906281 52 18200318694137923689", "12403814 3 18114453470968017453", "13583140 156 17098319909980890522", "14341114 328 18040433295782019602", "14787075 74 18334293184558723939", "14790565 3 18410862078921250056", "14840074 17 17458915945759236972", "15163728 17 16916238637338139009", "15342168 16 18410854326304495807", "15475509 84 12865266874293495849", "15575132 122 18040156214768148396", "23559900 14 17770510737257000958", "3729539 64 15912227325365003676", "38570 142 17895209830967826222", "4409770 3 15883199909297197234", "44154327 71 18410572851754832352", "7064713 232 18340477903147403976", "7808743 9 18340205301725867146" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37637, 10, -2 }, { 1054, 10, -2 }, { 287, 10, -2 }, { 132, 10, -2 }, { 942, 10, -2 }, { 87, 10, -2 }, { 23, 10, -2 }, { -614, 10, -2 }, { -11, 10, -1 }, { 87, 10, -2 }, { 34, 10, -2 }, { 76, 10, -2 }, { 4, 10, -2 }, { -209, 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 { 762747, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2195, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 6, 18, 54, 11, 39, 24, 64, 59, 61, 44, 56, 29, 51, 46, 65, 47, 31, 33, 34, 67, 5, 48, 41, 45, 43, 27, 2, 36, 22, 52, 66, 10, 55, 4, 60, 21, 19, 17, 8, 57, 38, 9, 20, 14, 26, 50, 7, 28, 62, 63, 32, 30, 25, 58, 12, 53, 49, 16, 35, 23, 37, 3, 15, 13, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.56", "10 0.28", "11 0.09", "12 0.09", "13 0.63", "14 0.28", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.43", "20 0.63", "3 -0.56", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.5", "4 -0.57", "5 -0.65", "6 -0.57", "7 0.28", "8 0.28", "9 0.28" } }, { 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 { 1, 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 { "7", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 5 6 20 anion", "6 11 12 15 16 17 18 rings" } } }, count { heavy-atom 20, 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 } } }