PC-Compounds ::= { { id { id cid 11056766 }, 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 }, element { br, o, o, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 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, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18 }, aid2 { 17, 19, 50, 19, 5, 6, 20, 21, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 14, 36, 37, 15, 38, 39, 16, 40, 41, 17, 42, 43, 18, 44, 45, 19, 46, 47, 48, 49 }, order { single, single, single, 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, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 1, top 19, bottom 15, below 46, parity counterclockwise, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -84684, 10, -4 }, { -67209, 10, -4 }, { -76808, 10, -4 }, { 20299, 10, -4 }, { 7147, 10, -4 }, { 32708, 10, -4 }, { -5206, 10, -4 }, { 45865, 10, -4 }, { -18365, 10, -4 }, { 58304, 10, -4 }, { -30771, 10, -4 }, { 71114, 10, -4 }, { -43902, 10, -4 }, { 83568, 10, -4 }, { -56352, 10, -4 }, { 96357, 10, -4 }, { -69287, 10, -4 }, { 108764, 10, -4 }, { -71542, 10, -4 }, { 20127, 10, -4 }, { 21024, 10, -4 }, { 6171, 10, -4 }, { 7528, 10, -4 }, { 32619, 10, -4 }, { 32238, 10, -4 }, { -5586, 10, -4 }, { -4228, 10, -4 }, { 46029, 10, -4 }, { 46191, 10, -4 }, { -1818, 10, -3 }, { -1911, 10, -3 }, { 58175, 10, -4 }, { 58108, 10, -4 }, { -30046, 10, -4 }, { -30953, 10, -4 }, { 71313, 10, -4 }, { 71181, 10, -4 }, { -44386, 10, -4 }, { -43741, 10, -4 }, { 83266, 10, -4 }, { 83607, 10, -4 }, { -55389, 10, -4 }, { -56681, 10, -4 }, { 96635, 10, -4 }, { 96476, 10, -4 }, { -69484, 10, -4 }, { 108956, 10, -4 }, { 109113, 10, -4 }, { 11779, 10, -3 }, { -68707, 10, -4 } }, y { { 14761, 10, -4 }, { -19876, 10, -4 }, { -11775, 10, -4 }, { 499, 10, -3 }, { -1716, 10, -4 }, { -328, 10, -3 }, { 6897, 10, -4 }, { 377, 10, -3 }, { 198, 10, -4 }, { -4327, 10, -4 }, { 8475, 10, -4 }, { 3235, 10, -4 }, { 1736, 10, -4 }, { -4697, 10, -4 }, { 9938, 10, -4 }, { 2999, 10, -4 }, { 3501, 10, -4 }, { -4996, 10, -4 }, { -9833, 10, -4 }, { 692, 10, -3 }, { 14754, 10, -4 }, { -11272, 10, -4 }, { -4055, 10, -4 }, { -5561, 10, -4 }, { -12881, 10, -4 }, { 9241, 10, -4 }, { 16452, 10, -4 }, { 5919, 10, -4 }, { 13446, 10, -4 }, { -1705, 10, -4 }, { -9577, 10, -4 }, { -6462, 10, -4 }, { -13969, 10, -4 }, { 18267, 10, -4 }, { 10332, 10, -4 }, { 5216, 10, -4 }, { 12957, 10, -4 }, { -8081, 10, -4 }, { -31, 10, -4 }, { -6865, 10, -4 }, { -14333, 10, -4 }, { 19976, 10, -4 }, { 1127, 10, -3 }, { 5361, 10, -4 }, { 12522, 10, -4 }, { 2423, 10, -4 }, { -7271, 10, -4 }, { -14439, 10, -4 }, { 697, 10, -4 }, { -28697, 10, -4 } }, z { { 731, 10, -4 }, { 6306, 10, -4 }, { -12627, 10, -4 }, { -2589, 10, -4 }, { 156, 10, -3 }, { 878, 10, -4 }, { -1205, 10, -4 }, { -2594, 10, -4 }, { 2932, 10, -4 }, { 1133, 10, -4 }, { -536, 10, -4 }, { -2469, 10, -4 }, { 3621, 10, -4 }, { 1533, 10, -4 }, { 2, 10, -3 }, { -1758, 10, -4 }, { 4944, 10, -4 }, { 189, 10, -3 }, { -177, 10, -3 }, { -13385, 10, -4 }, { 236, 10, -3 }, { -3736, 10, -4 }, { 12271, 10, -4 }, { 11608, 10, -4 }, { -4406, 10, -4 }, { -11915, 10, -4 }, { 4094, 10, -4 }, { -13351, 10, -4 }, { 2568, 10, -4 }, { 13733, 10, -4 }, { -1991, 10, -4 }, { 11889, 10, -4 }, { -4087, 10, -4 }, { 4354, 10, -4 }, { -11346, 10, -4 }, { -13254, 10, -4 }, { 261, 10, -3 }, { -1229, 10, -4 }, { 14446, 10, -4 }, { 12281, 10, -4 }, { -3708, 10, -4 }, { 4351, 10, -4 }, { -10875, 10, -4 }, { -1246, 10, -3 }, { 367, 10, -3 }, { 15835, 10, -4 }, { 12596, 10, -4 }, { -3638, 10, -4 }, { -538, 10, -4 }, { 2288, 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 "00A8B67E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 4319, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25429, 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 17846782906543010553", "11638347 137 17132119014437656030", "12091667 2 18186241724071533769", "14202775 3 18409172096013059522", "14251764 18 18187081750147955250", "14251764 46 18410575080373399368", "15510794 2 18130792231443261462", "16120349 18 17894915166284213092", "20621476 8 11963391851792621608", "21095086 128 18412544302348206350", "21315763 28 18409167706160304780", "21362267 2 14129626636193230798", "21362267 20 18408040732433492050", "21362267 313 18265610988803251304", "22224240 67 18334294275749364218", "232437 2 18335421254041040730", "23521765 1 18341895182446931688", "23581129 1 18409449171882150312", "246663 6 17704355472551491056", "28498 318 12396295955437914544", "33684 2 18260548910230634056", "59521270 166 18260542300587085551", "59682541 35 17989203759689557554", "67123 10 18412263939620241360", "8209 1 18333452032557019488" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38521, 10, -2 }, { 3973, 10, -2 }, { 121, 10, -2 }, { 74, 10, -2 }, { 5072, 10, -2 }, { 27, 10, -2 }, { 6, 10, -2 }, { 312, 10, -2 }, { 36, 10, -2 }, { -313, 10, -2 }, { 0, 10, 0 }, { -63, 10, -2 }, { 9, 10, -2 }, { -54, 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 { 692828, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2486, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 46, 40, 58, 41, 52, 15, 12, 53, 13, 35, 62, 30, 9, 18, 49, 47, 38, 28, 4, 17, 29, 34, 20, 31, 63, 54, 11, 27, 24, 6, 5, 50, 2, 60, 26, 51, 59, 7, 21, 19, 64, 48, 37, 55, 61, 44, 43, 10, 57, 32, 39, 16, 14, 3, 25, 23, 45, 33, 36, 8, 56, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.23", "17 0.29", "19 0.66", "2 -0.65", "3 -0.57", "50 0.5" } }, { 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 { 14, 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 { "5", "1 1 hydrophobe", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 19 anion" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }