PC-Compounds ::= { { id { id cid 4737 }, 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, n, n, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16 }, aid2 { 10, 11, 15, 10, 15, 30, 11, 15, 31, 7, 9, 10, 11, 8, 12, 17, 13, 18, 19, 14, 20, 21, 22, 23, 24, 16, 25, 26, 27, 28, 29, 32, 33, 34 }, order { double, 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 } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 12, below 17, parity any, 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 { { 15139, 10, -4 }, { -1703, 10, -4 }, { 29772, 10, -4 }, { 21707, 10, -4 }, { 1329, 10, -3 }, { 1648, 10, -4 }, { -9983, 10, -4 }, { -22662, 10, -4 }, { -246, 10, -3 }, { 13437, 10, -4 }, { 4242, 10, -4 }, { -13172, 10, -4 }, { -34163, 10, -4 }, { 9071, 10, -4 }, { 22008, 10, -4 }, { -46171, 10, -4 }, { -699, 10, -3 }, { -26335, 10, -4 }, { -20551, 10, -4 }, { -10751, 10, -4 }, { -5593, 10, -4 }, { -20223, 10, -4 }, { -465, 10, -3 }, { -17968, 10, -4 }, { -30856, 10, -4 }, { -37471, 10, -4 }, { 12887, 10, -4 }, { 17445, 10, -4 }, { 5701, 10, -4 }, { 28827, 10, -4 }, { 14205, 10, -4 }, { -43577, 10, -4 }, { -49908, 10, -4 }, { -5429, 10, -3 } }, y { { -19596, 10, -4 }, { 6418, 10, -4 }, { 23402, 10, -4 }, { 2218, 10, -4 }, { 15216, 10, -4 }, { -5577, 10, -4 }, { -959, 10, -4 }, { 2412, 10, -4 }, { -18355, 10, -4 }, { -861, 10, -3 }, { 5591, 10, -4 }, { -11806, 10, -4 }, { 7658, 10, -4 }, { -2383, 10, -3 }, { 14315, 10, -4 }, { 11504, 10, -4 }, { 8069, 10, -4 }, { -6355, 10, -4 }, { 10177, 10, -4 }, { -16607, 10, -4 }, { -26381, 10, -4 }, { -7888, 10, -4 }, { -14957, 10, -4 }, { -20633, 10, -4 }, { 16384, 10, -4 }, { 55, 10, -4 }, { -16575, 10, -4 }, { -27188, 10, -4 }, { -32559, 10, -4 }, { 891, 10, -4 }, { 23469, 10, -4 }, { 19414, 10, -4 }, { 2898, 10, -4 }, { 15188, 10, -4 } }, z { { 12705, 10, -4 }, { -22575, 10, -4 }, { 6175, 10, -4 }, { 10015, 10, -4 }, { -7605, 10, -4 }, { -1768, 10, -4 }, { 7193, 10, -4 }, { -871, 10, -4 }, { -9229, 10, -4 }, { 7426, 10, -4 }, { -11829, 10, -4 }, { 17512, 10, -4 }, { 776, 10, -3 }, { -17335, 10, -4 }, { 3179, 10, -4 }, { -753, 10, -4 }, { 12702, 10, -4 }, { -631, 10, -3 }, { -8281, 10, -4 }, { -16167, 10, -4 }, { -2486, 10, -4 }, { 24938, 10, -4 }, { 23541, 10, -4 }, { 13188, 10, -4 }, { 13507, 10, -4 }, { 14903, 10, -4 }, { -24582, 10, -4 }, { -1116, 10, -3 }, { -23044, 10, -4 }, { 17144, 10, -4 }, { -13463, 10, -4 }, { -7861, 10, -4 }, { -6392, 10, -4 }, { 5597, 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 "0000128100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 442326, 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 { 45712, 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 { "10702982 57 18129657655116677790", "12138202 97 17130434703271062460", "12423570 1 11940701036671844102", "12491281 212 18267857457623602737", "12725867 57 17698174953892271919", "13024252 1 12110827594896144762", "13299463 15 12607139420922242889", "13571099 52 18410299150542534713", "14142880 1 17832963307100405240", "14817 1 11162069709719550550", "15061688 2 17988921240292703616", "15775835 57 18342174526545136681", "15852999 172 18337121132791797595", "15906896 17 17977948217447851354", "16945 1 18188474809631139242", "18186145 218 18043829606255217257", "20231682 184 17917711309917127253", "20233049 118 16009330703261826135", "20473742 2 18272095946279119262", "20511035 2 18188505668981905411", "21524375 3 18340485693775019081", "230 275 17968679145789776617", "23382010 3 14692292910164021504", "23419403 2 17825931646804124022", "23557571 272 18189640361456767771", "430814 3 18201151156718771640", "7364860 26 18129671785516760183", "81228 2 16979288271532689326" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3017, 10, -1 }, { 477, 10, -2 }, { 226, 10, -2 }, { 17, 10, -1 }, { 639, 10, -2 }, { 38, 10, -2 }, { -28, 10, -2 }, { -32, 10, -1 }, { 76, 10, -2 }, { -187, 10, -2 }, { -37, 10, -2 }, { -26, 10, -2 }, { 57, 10, -2 }, { 34, 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 { 613326, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1734, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 2, 9, 8, 3, 7, 11, 15, 14, 13, 12, 6, 10, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.57", "10 0.57", "11 0.57", "15 0.69", "2 -0.57", "3 -0.57", "30 0.37", "31 0.37", "4 -0.49", "5 -0.49", "6 0.12" } }, { 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 { 46, 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 { "9", "1 1 acceptor", "1 12 hydrophobe", "1 14 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 4 5 6 10 11 15 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }