PC-Compounds ::= { { id { id cid 12725100 }, 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 }, element { s, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15 }, aid2 { 4, 7, 7, 10, 20, 6, 7, 6, 6, 8, 9, 11, 16, 12, 17, 14, 18, 19, 13, 21, 13, 22, 23, 15, 24, 25, 26 }, order { single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 12686, 10, -4 }, { 30857, 10, -4 }, { 78, 10, -2 }, { -342, 10, -3 }, { -16345, 10, -4 }, { -3837, 10, -4 }, { 17777, 10, -4 }, { -16527, 10, -4 }, { -28318, 10, -4 }, { 35928, 10, -4 }, { -2868, 10, -3 }, { -4047, 10, -3 }, { -40651, 10, -4 }, { 3938, 10, -3 }, { 33821, 10, -4 }, { -7369, 10, -4 }, { -28555, 10, -4 }, { 45029, 10, -4 }, { 28763, 10, -4 }, { 37775, 10, -4 }, { -28826, 10, -4 }, { -49795, 10, -4 }, { -50113, 10, -4 }, { 46979, 10, -4 }, { 36806, 10, -4 }, { 2624, 10, -3 } }, y { { 25824, 10, -4 }, { 7713, 10, -4 }, { 1862, 10, -4 }, { 21331, 10, -4 }, { 1519, 10, -4 }, { 8543, 10, -4 }, { 10329, 10, -4 }, { -12428, 10, -4 }, { 8642, 10, -4 }, { -5082, 10, -4 }, { -19252, 10, -4 }, { 1817, 10, -4 }, { -1213, 10, -3 }, { -13409, 10, -4 }, { -25278, 10, -4 }, { -18257, 10, -4 }, { 19509, 10, -4 }, { -3408, 10, -4 }, { -1007, 10, -3 }, { 15016, 10, -4 }, { -30111, 10, -4 }, { 7358, 10, -4 }, { -17443, 10, -4 }, { -9592, 10, -4 }, { -30882, 10, -4 }, { -29576, 10, -4 } }, z { { -3889, 10, -4 }, { 3916, 10, -4 }, { 2743, 10, -4 }, { -4567, 10, -4 }, { -177, 10, -4 }, { -753, 10, -4 }, { 1449, 10, -4 }, { -33, 10, -3 }, { 535, 10, -4 }, { 8451, 10, -4 }, { 227, 10, -4 }, { 1092, 10, -4 }, { 938, 10, -4 }, { -3475, 10, -4 }, { -6159, 10, -4 }, { -942, 10, -4 }, { 755, 10, -4 }, { 14318, 10, -4 }, { 15086, 10, -4 }, { 2443, 10, -4 }, { 93, 10, -4 }, { 1665, 10, -4 }, { 1373, 10, -4 }, { -10251, 10, -4 }, { -1495, 10, -3 }, { 296, 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 "00C22B6C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 267725, 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 { 30683, 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 18050852418196137046", "10618630 7 18409729534863043542", "11543360 7 13695876942942429305", "116883 192 18337673014435324316", "117890 22 18272376343140261494", "12006461 19 18412545409631948426", "12032990 46 18408887325845860001", "12553582 1 18262230028337752402", "13533116 47 18130223865309037899", "14252887 29 18411980269667180170", "14350558 41 18412267254902347276", "14866123 147 17478618905764624418", "15352361 1 18339361864533192318", "15422964 175 18340481176044111862", "15442244 35 18410858771849088689", "15536298 74 18341893008666011378", "17804303 29 18413111653967885849", "17834074 16 18413107238620309722", "1813 80 17676493825901446476", "18186145 218 17240755237710414025", "19141452 34 18343300345090109111", "19591789 44 16970836888148285584", "20281475 54 18411424981751006036", "20374829 77 18336263440729001418", "20645477 70 18190735521765863687", "20871998 22 18410854343874657664", "20871999 31 18187651241447279812", "221490 88 18189905394528711186", "2215653 11 18271523092078313943", "2255824 54 18047474705806991740", "23463225 33 18410856598389466861", "23559900 14 18342167912364176640", "314173 41 18334017194102171730", "4416823 128 18340770343302098158", "449060 23 18334010567025409418", "5104073 3 18337954605703128897", "7364860 26 18267021846209423024", "9709674 26 18263927811672151603" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2976, 10, -1 }, { 803, 10, -2 }, { 265, 10, -2 }, { 73, 10, -2 }, { 5, 10, -2 }, { 17, 10, -2 }, { 1, 10, -2 }, { -478, 10, -2 }, { 39, 10, -2 }, { 149, 10, -2 }, { -57, 10, -2 }, { 33, 10, -2 }, { -4, 10, -2 }, { 37, 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 { 616268, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1714, 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, 10, 7, 14, 6, 12, 13, 8, 2, 11, 3, 5, 4, 9 } } } } }, 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 0.18", "10 0.51", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.29", "15 -0.3", "16 0.15", "17 0.15", "2 -0.85", "20 0.4", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "4 -0.51", "5 0.05", "6 0.46", "7 0.46", "8 -0.15", "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 { 4, 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 { "6", "1 15 hydrophobe", "1 2 donor", "3 2 3 7 cation", "3 3 4 6 cation", "5 1 3 4 6 7 rings", "6 5 8 9 11 12 13 rings" } } }, count { heavy-atom 15, 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 3 } } }