PC-Compounds ::= { { id { id cid 444473 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 5, 7, 27, 6, 8, 28, 4, 5, 15, 16, 6, 17, 18, 19, 20, 21, 22, 9, 23, 24, 10, 25, 26, 11, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 31108, 10, -4 }, { -31093, 10, -4 }, { 6284, 10, -4 }, { -6591, 10, -4 }, { 19024, 10, -4 }, { -18939, 10, -4 }, { 43024, 10, -4 }, { -42937, 10, -4 }, { 55598, 10, -4 }, { -55583, 10, -4 }, { 68238, 10, -4 }, { -6815, 10, -3 }, { 80805, 10, -4 }, { -80789, 10, -4 }, { 6271, 10, -4 }, { 6366, 10, -4 }, { -6694, 10, -4 }, { -673, 10, -3 }, { 18973, 10, -4 }, { 1886, 10, -3 }, { -18637, 10, -4 }, { -18761, 10, -4 }, { 42974, 10, -4 }, { 4323, 10, -3 }, { -42823, 10, -4 }, { -43093, 10, -4 }, { 31232, 10, -4 }, { -31288, 10, -4 }, { 55815, 10, -4 }, { 55425, 10, -4 }, { -55862, 10, -4 }, { -55458, 10, -4 }, { 68234, 10, -4 }, { 68405, 10, -4 }, { -68086, 10, -4 }, { -68266, 10, -4 }, { 8111, 10, -3 }, { 89716, 10, -4 }, { 81279, 10, -4 }, { -81144, 10, -4 }, { -89646, 10, -4 }, { -81323, 10, -4 } }, y { { -3497, 10, -4 }, { 3542, 10, -4 }, { -3812, 10, -4 }, { 4495, 10, -4 }, { 466, 10, -3 }, { -4515, 10, -4 }, { 4867, 10, -4 }, { -4925, 10, -4 }, { -381, 10, -3 }, { 3646, 10, -4 }, { 4782, 10, -4 }, { -5055, 10, -4 }, { -3771, 10, -4 }, { 3393, 10, -4 }, { -10427, 10, -4 }, { -10303, 10, -4 }, { 11075, 10, -4 }, { 10939, 10, -4 }, { 1127, 10, -3 }, { 11023, 10, -4 }, { -10888, 10, -4 }, { -11046, 10, -4 }, { 11185, 10, -4 }, { 11466, 10, -4 }, { -1129, 10, -3 }, { -11477, 10, -4 }, { -9468, 10, -4 }, { 9554, 10, -4 }, { -10122, 10, -4 }, { -10536, 10, -4 }, { 10004, 10, -4 }, { 10326, 10, -4 }, { 10904, 10, -4 }, { 11654, 10, -4 }, { -11225, 10, -4 }, { -11882, 10, -4 }, { -1056, 10, -3 }, { 2573, 10, -4 }, { -9767, 10, -4 }, { 10132, 10, -4 }, { -3028, 10, -4 }, { 9434, 10, -4 } }, z { { 257, 10, -4 }, { 263, 10, -4 }, { 413, 10, -4 }, { 443, 10, -4 }, { 256, 10, -4 }, { 32, 10, -3 }, { 0, 10, 0 }, { 4, 10, -3 }, { -89, 10, -4 }, { -108, 10, -4 }, { -575, 10, -4 }, { -559, 10, -4 }, { -309, 10, -4 }, { -351, 10, -4 }, { -8348, 10, -4 }, { 9266, 10, -4 }, { -8337, 10, -4 }, { 9322, 10, -4 }, { 9013, 10, -4 }, { -8678, 10, -4 }, { -8601, 10, -4 }, { 913, 10, -3 }, { -8965, 10, -4 }, { 8761, 10, -4 }, { -8891, 10, -4 }, { 8835, 10, -4 }, { 852, 10, -3 }, { 8495, 10, -4 }, { 8886, 10, -4 }, { -8759, 10, -4 }, { 8832, 10, -4 }, { -8814, 10, -4 }, { -9668, 10, -4 }, { 7965, 10, -4 }, { -962, 10, -3 }, { 8017, 10, -4 }, { -8891, 10, -4 }, { -677, 10, -4 }, { 8838, 10, -4 }, { -897, 10, -3 }, { -693, 10, -4 }, { 8763, 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 "0006C83900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -124567, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "11315181 36 17846502556520612363", "12091667 2 18260548927362939467", "13533116 47 17023453176019972952", "14123256 10 18410573980856490338", "14251764 18 18411419492418623169", "14251764 46 18410856563934782854", "17834076 25 18410011039498278383", "18006028 8 17489587865755017753", "20621476 8 18187363216223423447", "22224240 67 13973962104104290956", "23521765 1 18341894095129018369", "28498 318 18412544284651307750", "33684 2 18410573980856490347", "42788 4 18411136944106341649", "59567204 34 17458898238210819877", "8209 1 18410573989451699692" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27815, 10, -2 }, { 2613, 10, -2 }, { 79, 10, -2 }, { 61, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 3, 10, -1 }, { 68, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 491447, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1802, 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, 27, 8, 26, 38, 45, 17, 11, 24, 5, 28, 19, 20, 44, 15, 46, 35, 41, 48, 47, 29, 36, 16, 2, 33, 37, 12, 30, 21, 32, 13, 25, 6, 3, 18, 14, 9, 42, 23, 22, 7, 4, 10, 39, 43, 34, 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 { "8", "1 -0.9", "2 -0.9", "27 0.36", "28 0.36", "5 0.27", "6 0.27", "7 0.27", "8 0.27" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 cation", "1 1 donor", "1 13 hydrophobe", "1 14 hydrophobe", "1 2 cation", "1 2 donor" } } }, count { heavy-atom 14, 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 } } }