PC-Compound ::= { id { id cid 20885163 }, 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 }, element { s, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 25, 26, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 23, 26, 18, 27, 8, 9, 12, 10, 11, 13, 16, 18, 53, 21, 27, 57, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 14, 40, 41, 15, 42, 43, 16, 44, 45, 17, 46, 47, 48, 49, 50, 51, 52, 19, 20, 22, 21, 54, 23, 24, 55, 24, 56, 26, 27, 28, 29, 30, 58, 31, 59, 31, 60, 61 }, order { single, single, double, double, 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, double, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, double, 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, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -30371, 10, -4 }, { 36783, 10, -4 }, { -3258, 10, -3 }, { 33864, 10, -4 }, { 9499, 10, -4 }, { 34528, 10, -4 }, { -14496, 10, -4 }, { 26764, 10, -4 }, { 31591, 10, -4 }, { 1178, 10, -3 }, { 16608, 10, -4 }, { 48154, 10, -4 }, { -4793, 10, -4 }, { 54631, 10, -4 }, { -7455, 10, -4 }, { 48651, 10, -4 }, { -22299, 10, -4 }, { 29437, 10, -4 }, { 14976, 10, -4 }, { 6761, 10, -4 }, { -7237, 10, -4 }, { 9303, 10, -4 }, { -12934, 10, -4 }, { -4566, 10, -4 }, { -34317, 10, -4 }, { -36393, 10, -4 }, { -27249, 10, -4 }, { -39554, 10, -4 }, { -43656, 10, -4 }, { -46688, 10, -4 }, { -48743, 10, -4 }, { 2796, 10, -3 }, { 30903, 10, -4 }, { 36222, 10, -4 }, { 35965, 10, -4 }, { 7012, 10, -4 }, { 7335, 10, -4 }, { 12439, 10, -4 }, { 15581, 10, -4 }, { 49701, 10, -4 }, { 53248, 10, -4 }, { -8829, 10, -4 }, { -10321, 10, -4 }, { 54067, 10, -4 }, { 65321, 10, -4 }, { -2226, 10, -4 }, { -3803, 10, -4 }, { 53901, 10, -4 }, { 49828, 10, -4 }, { -26097, 10, -4 }, { -28063, 10, -4 }, { -24038, 10, -4 }, { 28249, 10, -4 }, { 11014, 10, -4 }, { 15473, 10, -4 }, { -8753, 10, -4 }, { -9264, 10, -4 }, { -38077, 10, -4 }, { -45429, 10, -4 }, { -50647, 10, -4 }, { -54311, 10, -4 } }, y { { 21619, 10, -4 }, { 23258, 10, -4 }, { 18594, 10, -4 }, { -1324, 10, -3 }, { -26959, 10, -4 }, { 13554, 10, -4 }, { 19889, 10, -4 }, { -21812, 10, -4 }, { -17917, 10, -4 }, { -223, 10, -2 }, { -18393, 10, -4 }, { -12798, 10, -4 }, { -27381, 10, -4 }, { -718, 10, -4 }, { -36847, 10, -4 }, { 12501, 10, -4 }, { -37632, 10, -4 }, { 18933, 10, -4 }, { 19073, 10, -4 }, { 1951, 10, -3 }, { 19339, 10, -4 }, { 18727, 10, -4 }, { 19422, 10, -4 }, { 1903, 10, -3 }, { 5784, 10, -4 }, { 7482, 10, -4 }, { 15568, 10, -4 }, { -5516, 10, -4 }, { -2198, 10, -4 }, { -15117, 10, -4 }, { -13456, 10, -4 }, { -17835, 10, -4 }, { -31987, 10, -4 }, { -11211, 10, -4 }, { -27881, 10, -4 }, { -29158, 10, -4 }, { -12372, 10, -4 }, { -8293, 10, -4 }, { -22235, 10, -4 }, { -11725, 10, -4 }, { -22044, 10, -4 }, { -17372, 10, -4 }, { -31276, 10, -4 }, { -1447, 10, -4 }, { -725, 10, -4 }, { -33617, 10, -4 }, { -46902, 10, -4 }, { 20835, 10, -4 }, { 13588, 10, -4 }, { -27878, 10, -4 }, { -40947, 10, -4 }, { -44744, 10, -4 }, { 9487, 10, -4 }, { 2009, 10, -3 }, { 18361, 10, -4 }, { 1913, 10, -3 }, { 23553, 10, -4 }, { -7008, 10, -4 }, { -1109, 10, -4 }, { -23861, 10, -4 }, { -209, 10, -2 } }, z { { 1344, 10, -3 }, { 1524, 10, -3 }, { -28322, 10, -4 }, { -7609, 10, -4 }, { -265, 10, -4 }, { -5698, 10, -4 }, { -1443, 10, -3 }, { -17181, 10, -4 }, { 6118, 10, -4 }, { -13998, 10, -4 }, { 9304, 10, -4 }, { -10645, 10, -4 }, { 2766, 10, -4 }, { -3856, 10, -4 }, { 14443, 10, -4 }, { -8586, 10, -4 }, { 17663, 10, -4 }, { 6181, 10, -4 }, { 7701, 10, -4 }, { -3558, 10, -4 }, { -233, 10, -3 }, { 20375, 10, -4 }, { 10481, 10, -4 }, { 21764, 10, -4 }, { -9064, 10, -4 }, { 4639, 10, -4 }, { -17626, 10, -4 }, { -15552, 10, -4 }, { 11738, 10, -4 }, { -8392, 10, -4 }, { 5259, 10, -4 }, { -27333, 10, -4 }, { -17135, 10, -4 }, { 13427, 10, -4 }, { 7639, 10, -4 }, { -21107, 10, -4 }, { -15541, 10, -4 }, { 9231, 10, -4 }, { 19506, 10, -4 }, { -21462, 10, -4 }, { -7651, 10, -4 }, { 4782, 10, -4 }, { -5887, 10, -4 }, { 7057, 10, -4 }, { -6322, 10, -4 }, { 23502, 10, -4 }, { 12015, 10, -4 }, { -3795, 10, -4 }, { -19421, 10, -4 }, { 20846, 10, -4 }, { 8969, 10, -4 }, { 258, 10, -2 }, { -12546, 10, -4 }, { -13555, 10, -4 }, { 29314, 10, -4 }, { 3181, 10, -3 }, { -22356, 10, -4 }, { -26224, 10, -4 }, { 22418, 10, -4 }, { -13471, 10, -4 }, { 10872, 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 "013EAEAB00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 847122, 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 { 55837, 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 { "10675989 125 16104433751791642196", "108634 29 18410587184203773606", "11285246 1 17264717732271342630", "12156800 1 17541126562773620052", "12422481 6 17830481692667348099", "13402501 40 18337676416023139735", "14251757 17 18335142002839492514", "14279260 333 17984712121599880894", "14787075 74 18413109459086766638", "15721738 202 17774441715414315215", "20764821 26 18119260699003329563", "25265897 201 13335307373448868417", "3052486 1 17751363008842789354", "35225 105 16831445687815063393", "354706 132 18117018631527015510", "392239 28 18411708655402962155", "463206 1 18271815643701795393", "469060 322 17751388130423040539", "508706 21 18188203307985611111", "6287921 2 17703790284498537975" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61015, 10, -2 }, { 1002, 10, -2 }, { 436, 10, -2 }, { 213, 10, -2 }, { 313, 10, -2 }, { 28, 10, -1 }, { 31, 10, -2 }, { 75, 10, -2 }, { 279, 10, -2 }, { -16, 10, -2 }, { -164, 10, -2 }, { -126, 10, -2 }, { -41, 10, -2 }, { 165, 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 { 1281772, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3438, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 28, 61, 42, 17, 32, 24, 87, 6, 83, 60, 4, 78, 59, 64, 37, 97, 58, 86, 67, 34, 9, 65, 18, 95, 66, 15, 68, 94, 47, 21, 99, 70, 74, 82, 75, 71, 1, 85, 7, 81, 26, 20, 54, 96, 3, 10, 45, 49, 69, 57, 23, 101, 90, 52, 48, 16, 19, 33, 102, 91, 88, 25, 35, 92, 5, 43, 22, 40, 27, 62, 56, 100, 30, 98, 76, 36, 53, 29, 50, 12, 63, 77, 13, 51, 80, 8, 38, 44, 14, 79, 41, 39, 84, 11, 93, 46, 72, 89, 31, 73, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "37", "1 -0.2", "10 0.27", "11 0.27", "12 0.27", "13 0.27", "16 0.3", "18 0.54", "19 0.09", "2 -0.57", "20 -0.15", "21 0.12", "22 -0.15", "23 0.1", "24 -0.15", "25 0.09", "26 0.1", "27 0.54", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.81", "5 -0.81", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.37", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "7 -0.55", "8 0.27", "9 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 { 96, 10, -1 } }, { 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 { "11", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 donor", "1 7 donor", "6 19 20 21 22 23 24 rings", "6 25 26 28 29 30 31 rings", "6 4 5 8 9 10 11 rings", "7 1 7 21 23 25 26 27 rings" } } }, count { heavy-atom 31, 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 } }