PC-Compounds ::= { { id { id cid 4508775 }, 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 }, element { s, s, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16 }, aid2 { 8, 11, 14, 10, 5, 10, 22, 14, 25, 13, 14, 26, 9, 10, 11, 9, 12, 17, 18, 19, 20, 21, 15, 23, 24, 16, 27, 28, 29 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 45737, 10, -4 }, { -38539, 10, -4 }, { 11544, 10, -4 }, { -1516, 10, -4 }, { -12636, 10, -4 }, { -26062, 10, -4 }, { 21796, 10, -4 }, { 3312, 10, -3 }, { 20703, 10, -4 }, { 10372, 10, -4 }, { 34596, 10, -4 }, { 3644, 10, -3 }, { -38123, 10, -4 }, { -25387, 10, -4 }, { -34372, 10, -4 }, { -37672, 10, -4 }, { 11502, 10, -4 }, { 38167, 10, -4 }, { 42682, 10, -4 }, { 41802, 10, -4 }, { 2738, 10, -3 }, { -2152, 10, -4 }, { -4428, 10, -3 }, { -43715, 10, -4 }, { -11006, 10, -4 }, { -17248, 10, -4 }, { -2878, 10, -3 }, { -34724, 10, -4 }, { -43317, 10, -4 } }, y { { -2827, 10, -4 }, { 23291, 10, -4 }, { 25583, 10, -4 }, { 1005, 10, -3 }, { 18145, 10, -4 }, { -966, 10, -4 }, { 5452, 10, -4 }, { -144, 10, -2 }, { -8537, 10, -4 }, { 14606, 10, -4 }, { 10079, 10, -4 }, { -28752, 10, -4 }, { -9001, 10, -4 }, { 12863, 10, -4 }, { -23445, 10, -4 }, { -32141, 10, -4 }, { -14249, 10, -4 }, { 20268, 10, -4 }, { -32112, 10, -4 }, { -30699, 10, -4 }, { -34907, 10, -4 }, { 1724, 10, -4 }, { -6617, 10, -4 }, { -6314, 10, -4 }, { 28161, 10, -4 }, { -5968, 10, -4 }, { -27087, 10, -4 }, { -4255, 10, -3 }, { -2907, 10, -3 } }, z { { 927, 10, -4 }, { 1426, 10, -4 }, { -7693, 10, -4 }, { 322, 10, -3 }, { 2591, 10, -4 }, { 207, 10, -3 }, { -944, 10, -4 }, { 121, 10, -3 }, { 116, 10, -4 }, { -2255, 10, -4 }, { -663, 10, -4 }, { 2522, 10, -4 }, { 1544, 10, -4 }, { 2054, 10, -4 }, { 1746, 10, -4 }, { -787, 10, -3 }, { 22, 10, -4 }, { -1278, 10, -4 }, { -5827, 10, -4 }, { 11871, 10, -4 }, { 2562, 10, -4 }, { 8972, 10, -4 }, { 10279, 10, -4 }, { -7483, 10, -4 }, { 2723, 10, -4 }, { 1743, 10, -4 }, { 10331, 10, -4 }, { -7109, 10, -4 }, { -16605, 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 "0044CC6700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 235114, 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 { 37094, 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 { "10616163 171 18413111662399831359", "11806522 49 18336547230613891784", "12500047 106 18339919308196154385", "12555020 224 18265604387069303981", "12596599 1 18057338196938874874", "13255334 9 18412268298616862758", "14251705 54 18411421747403515159", "14576447 43 18336829792306823886", "14965852 173 18411138026427843113", "15099037 8 18409732902149324993", "15196674 1 18337955593076062242", "15352361 1 18339359785658218735", "17492 89 18410013260171320827", "19107657 46 18411420574771519654", "19141452 34 18337674096783036905", "20261772 1 17774722090166975870", "20281475 54 18336267851517983084", "20291156 8 18411699923919000615", "20621476 51 18272363205062318719", "20645477 70 18192150404236309116", "20681651 13 18202290212142117081", "21054139 6 18335707199930909918", "21065198 57 18411981321486378640", "21634736 98 18264491852425589350", "21673915 165 18411698815933606266", "221490 88 18263088858440190200", "22485316 2 18336547110291569024", "23379529 103 18127422155100319174", "23402539 116 17895192169629944152", "23559900 14 18342170017341120424", "23622692 118 18340766060992759997", "4283 87 18334288751809933858", "5104073 3 18413387614264624648", "53777708 50 18337683017514799053", "556388 4 18194959871299734319", "58051976 100 18410295822053877685", "633830 44 16878236276655216504", "9709674 26 18334302001709766675" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31616, 10, -2 }, { 992, 10, -2 }, { 368, 10, -2 }, { 7, 10, -1 }, { 24, 10, -2 }, { 198, 10, -2 }, { -4, 10, -2 }, { 456, 10, -2 }, { 25, 10, -2 }, { 311, 10, -2 }, { -47, 10, -2 }, { 1, 10, -1 }, { 5, 10, -2 }, { -98, 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 { 6146, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1928, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 41, 103, 73, 95, 67, 22, 88, 25, 87, 78, 105, 69, 109, 31, 89, 101, 36, 74, 28, 35, 64, 81, 77, 102, 52, 83, 47, 45, 100, 94, 72, 110, 49, 85, 6, 90, 32, 104, 82, 40, 97, 7, 38, 79, 68, 55, 9, 8, 86, 91, 98, 107, 61, 13, 18, 29, 58, 70, 84, 62, 75, 80, 54, 37, 66, 57, 44, 59, 42, 92, 99, 30, 48, 14, 15, 51, 33, 27, 96, 46, 11, 24, 23, 60, 65, 93, 76, 12, 26, 4, 20, 63, 21, 50, 56, 10, 3, 17, 19, 16, 106, 5, 39, 108, 43, 34, 71, 53, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.08", "10 0.72", "11 -0.11", "12 0.18", "13 0.44", "14 0.5", "15 -0.29", "16 -0.3", "17 0.15", "18 0.15", "2 -0.38", "22 0.37", "25 0.37", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "4 -0.43", "5 -0.43", "6 -0.73", "7 -0.09", "8 -0.14", "9 -0.15" } }, { 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 { 7, 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 { "7", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "5 1 7 8 9 11 rings" } } }, count { heavy-atom 16, 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 6 } } }