PC-Compounds ::= { { id { id cid 9793868 }, 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 { n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11 }, aid2 { 8, 11, 22, 9, 24, 25, 10, 11, 5, 6, 12, 13, 7, 14, 15, 8, 16, 17, 9, 18, 19, 10, 20, 21, 23, 26 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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 { { 22846, 10, -4 }, { -48375, 10, -4 }, { 29164, 10, -4 }, { -5403, 10, -4 }, { -13198, 10, -4 }, { 8763, 10, -4 }, { -27359, 10, -4 }, { 17399, 10, -4 }, { -34998, 10, -4 }, { 21217, 10, -4 }, { 29943, 10, -4 }, { -4895, 10, -4 }, { -10848, 10, -4 }, { -8014, 10, -4 }, { -13717, 10, -4 }, { 8163, 10, -4 }, { 13615, 10, -4 }, { -32747, 10, -4 }, { -26789, 10, -4 }, { -3583, 10, -3 }, { -29655, 10, -4 }, { 21944, 10, -4 }, { 18821, 10, -4 }, { -47705, 10, -4 }, { -53154, 10, -4 }, { 35407, 10, -4 } }, y { { -1312, 10, -4 }, { -9533, 10, -4 }, { -12271, 10, -4 }, { 15546, 10, -4 }, { 4168, 10, -4 }, { 17266, 10, -4 }, { 3056, 10, -4 }, { 5026, 10, -4 }, { -8525, 10, -4 }, { -1613, 10, -4 }, { -11808, 10, -4 }, { 13745, 10, -4 }, { 2497, 10, -3 }, { -5372, 10, -4 }, { 5924, 10, -4 }, { 19929, 10, -4 }, { 25693, 10, -4 }, { 12464, 10, -4 }, { 1574, 10, -4 }, { -6973, 10, -4 }, { -17951, 10, -4 }, { 1089, 10, -4 }, { 507, 10, -4 }, { -11276, 10, -4 }, { -17603, 10, -4 }, { -1868, 10, -3 } }, z { { -10868, 10, -4 }, { 1853, 10, -4 }, { 7386, 10, -4 }, { 3494, 10, -4 }, { -3177, 10, -4 }, { -2106, 10, -4 }, { 2533, 10, -4 }, { -316, 10, -4 }, { -3864, 10, -4 }, { 10794, 10, -4 }, { -5728, 10, -4 }, { 14307, 10, -4 }, { 2122, 10, -4 }, { -1687, 10, -4 }, { -13991, 10, -4 }, { -12733, 10, -4 }, { 2974, 10, -4 }, { 837, 10, -4 }, { 13393, 10, -4 }, { -14674, 10, -4 }, { -2246, 10, -4 }, { -20656, 10, -4 }, { 21111, 10, -4 }, { 11873, 10, -4 }, { -2136, 10, -4 }, { -1203, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0095714C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -9263, 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 { 30446, 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 { "10149128 111 9727632825787118571", "12897270 3 15285648667997979688", "14251710 61 18411705387349535703", "14252887 29 18272653467135246458", "14390081 3 8214140759364674341", "177051 138 18273215305029709055", "18186145 218 12829490307601924325", "20361792 2 18335699429596807333", "20645477 70 18337386153917582767", "20767249 442 9223229641709595255", "20871998 22 18343021064667580908", "21501925 9 18343012315877227785", "22485316 2 18410007741327476381", "230 275 9295292737558470348", "23590187 173 9006790760945171663", "449060 23 18339649923303883842", "94968 8 18333734640909256683" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21143, 10, -2 }, { 713, 10, -2 }, { 156, 10, -2 }, { 91, 10, -2 }, { 773, 10, -2 }, { 37, 10, -2 }, { -4, 10, -2 }, { -433, 10, -2 }, { -16, 10, -2 }, { -26, 10, -2 }, { 2, 10, -2 }, { -56, 10, -2 }, { -9, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 414431, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1276, 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, 7, 61, 45, 56, 3, 62, 65, 6, 58, 14, 27, 51, 37, 23, 12, 21, 5, 41, 22, 4, 17, 24, 59, 31, 52, 20, 54, 38, 13, 8, 48, 43, 60, 28, 49, 26, 10, 11, 19, 32, 42, 40, 9, 2, 29, 57, 25, 55, 18, 46, 30, 33, 16, 53, 39, 47, 36, 15, 44, 50, 63, 64, 34, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 0.03", "10 0.08", "11 0.04", "2 -0.99", "22 0.27", "23 0.15", "24 0.36", "25 0.36", "26 0.15", "3 -0.57", "6 0.18", "8 -0.33", "9 0.27" } }, { 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 { 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 { "6", "1 1 donor", "1 2 cation", "1 2 donor", "3 1 3 11 cation", "4 4 5 6 7 hydrophobe", "5 1 3 8 10 11 rings" } } }, count { heavy-atom 11, 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 2 } } }