PC-Compounds ::= { { id { id cid 68199001 }, 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 }, element { o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, 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, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 18, 19, 19, 19 }, aid2 { 13, 14, 11, 18, 12, 27, 15, 29, 16, 18, 13, 16, 17, 16, 20, 17, 20, 20, 33, 34, 12, 13, 21, 14, 22, 23, 15, 24, 25, 26, 28, 19, 30, 31, 32 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 21, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 14, below 22, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 7, bottom 11, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 15, below 24, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -11123, 10, -4 }, { -12156, 10, -4 }, { -35767, 10, -4 }, { -37321, 10, -4 }, { 20374, 10, -4 }, { 4643, 10, -4 }, { 8654, 10, -4 }, { 32424, 10, -4 }, { 21019, 10, -4 }, { 44567, 10, -4 }, { -12991, 10, -4 }, { -26817, 10, -4 }, { -4338, 10, -4 }, { -24132, 10, -4 }, { -23956, 10, -4 }, { 20501, 10, -4 }, { 9805, 10, -4 }, { -2859, 10, -4 }, { -31, 10, -2 }, { 32574, 10, -4 }, { -10998, 10, -4 }, { -30857, 10, -4 }, { -3381, 10, -4 }, { -31477, 10, -4 }, { -19258, 10, -4 }, { -18657, 10, -4 }, { -36051, 10, -4 }, { 502, 10, -4 }, { -36914, 10, -4 }, { -12959, 10, -4 }, { 4343, 10, -4 }, { -618, 10, -4 }, { 44924, 10, -4 }, { 53389, 10, -4 } }, y { { -12718, 10, -4 }, { 20839, 10, -4 }, { 3222, 10, -4 }, { -25881, 10, -4 }, { 6838, 10, -4 }, { 21803, 10, -4 }, { -3701, 10, -4 }, { -3314, 10, -4 }, { -14269, 10, -4 }, { -13739, 10, -4 }, { 6789, 10, -4 }, { 1773, 10, -4 }, { -517, 10, -4 }, { -12712, 10, -4 }, { -22568, 10, -4 }, { 32, 10, -3 }, { -10957, 10, -4 }, { 27147, 10, -4 }, { 41878, 10, -4 }, { -10232, 10, -4 }, { 4159, 10, -4 }, { 7317, 10, -4 }, { 5318, 10, -4 }, { -16025, 10, -4 }, { -18444, 10, -4 }, { -31749, 10, -4 }, { 12663, 10, -4 }, { -14054, 10, -4 }, { -32256, 10, -4 }, { 45934, 10, -4 }, { 46862, 10, -4 }, { 43726, 10, -4 }, { -191, 10, -2 }, { -11062, 10, -4 } }, z { { 13501, 10, -4 }, { 1596, 10, -4 }, { -7337, 10, -4 }, { -7705, 10, -4 }, { 21709, 10, -4 }, { -14233, 10, -4 }, { 4913, 10, -4 }, { 5342, 10, -4 }, { -1214, 10, -3 }, { -11471, 10, -4 }, { -8, 10, -4 }, { 3497, 10, -4 }, { 10124, 10, -4 }, { 7337, 10, -4 }, { -4296, 10, -4 }, { 11265, 10, -4 }, { -6734, 10, -4 }, { -6178, 10, -4 }, { -3428, 10, -4 }, { -5754, 10, -4 }, { -10464, 10, -4 }, { 12059, 10, -4 }, { 1935, 10, -3 }, { 14769, 10, -4 }, { -13239, 10, -4 }, { -1548, 10, -4 }, { -9653, 10, -4 }, { -11495, 10, -4 }, { -15037, 10, -4 }, { -583, 10, -3 }, { -9705, 10, -4 }, { 7053, 10, -4 }, { -20072, 10, -4 }, { -7244, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0410A25900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 54515, 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 { 55874, 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 { "10165383 225 17476375902318885008", "11640471 11 16807016420388692932", "13681431 1 18191026909332064157", "14181834 199 17828188128095348661", "14817 1 15729598383440211960", "15163728 17 15649305730804210709", "16945 1 18339354150375744401", "17134986 127 16964077095040153812", "17357779 13 18271512139674260789", "19868273 325 18335138712984019331", "200 152 16271920485159681951", "20600515 1 17823402950554587880", "20645477 70 17832133202203414759", "20711985 344 18262237694701102736", "20871999 31 18333732425107260167", "20905425 154 17971759027740200493", "21524375 3 17323235918285236537", "22112679 90 18192740944912245685", "23402539 116 18333448733858833254", "23419403 2 17249439253276638500", "23557571 272 18338225046507792472", "23559900 14 18340482275677390114", "2748010 2 18339633546614728971", "3286 77 17489864934253252282", "46194498 28 17762017298539701367", "465052 167 13973097948553506197", "6442390 28 17764311643777375257", "7364860 26 17977950407939142641", "81228 2 18262520273526924745" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35645, 10, -2 }, { 563, 10, -2 }, { 348, 10, -2 }, { 137, 10, -2 }, { 225, 10, -2 }, { 408, 10, -2 }, { 37, 10, -2 }, { -452, 10, -2 }, { -13, 10, -1 }, { -177, 10, -2 }, { -127, 10, -2 }, { 69, 10, -2 }, { -6, 10, -2 }, { 41, 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 { 749049, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2, 10, 2 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 30, 24, 32, 21, 18, 14, 20, 7, 26, 12, 23, 11, 15, 1, 19, 9, 22, 31, 5, 4, 25, 13, 33, 28, 10, 3, 27, 6, 16, 29, 8, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.56", "10 -0.85", "11 0.28", "12 0.28", "13 0.58", "14 0.28", "15 0.28", "16 0.84", "17 0.45", "18 0.66", "19 0.06", "2 -0.43", "20 0.71", "27 0.4", "28 0.06", "29 0.4", "3 -0.68", "33 0.4", "34 0.4", "4 -0.68", "5 -0.57", "6 -0.57", "7 -0.42", "8 -0.66", "9 -0.66" } }, { 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 { 5, 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 { "11", "1 1 acceptor", "1 10 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 1 11 12 13 14 rings", "6 7 8 9 16 17 20 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }