PC-Compounds ::= { { id { id cid 439250 }, 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 { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10 }, aid2 { 2, 3, 7, 11, 4, 12, 13, 6, 14, 15, 5, 16, 17, 6, 8, 18, 9, 10, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 3, bottom 7, below 11, parity clockwise, 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 }, conformers { { x { { -724, 10, -3 }, { -274, 10, -4 }, { -32, 10, -3 }, { 14516, 10, -4 }, { 21489, 10, -4 }, { 14667, 10, -4 }, { -21831, 10, -4 }, { 36471, 10, -4 }, { -31354, 10, -4 }, { -26124, 10, -4 }, { -6128, 10, -4 }, { -914, 10, -4 }, { -518, 10, -3 }, { -3527, 10, -4 }, { -3164, 10, -4 }, { 1957, 10, -3 }, { 15385, 10, -4 }, { 20042, 10, -4 }, { 40839, 10, -4 }, { 40538, 10, -4 }, { 39736, 10, -4 }, { -29808, 10, -4 }, { -29794, 10, -4 }, { -4181, 10, -3 }, { -36726, 10, -4 }, { -19292, 10, -4 } }, y { { -474, 10, -4 }, { -12095, 10, -4 }, { 12813, 10, -4 }, { -12966, 10, -4 }, { 396, 10, -4 }, { 11971, 10, -4 }, { 49, 10, -4 }, { 28, 10, -4 }, { -1676, 10, -4 }, { 1954, 10, -4 }, { -2112, 10, -4 }, { -10884, 10, -4 }, { -21616, 10, -4 }, { 20466, 10, -4 }, { 16486, 10, -4 }, { -19638, 10, -4 }, { -17568, 10, -4 }, { 21418, 10, -4 }, { 10063, 10, -4 }, { -5051, 10, -4 }, { -5367, 10, -4 }, { -11396, 10, -4 }, { 6188, 10, -4 }, { -1182, 10, -4 }, { 2312, 10, -4 }, { 3175, 10, -4 } }, z { { 3364, 10, -4 }, { -3806, 10, -4 }, { -117, 10, -4 }, { 96, 10, -4 }, { 42, 10, -3 }, { 157, 10, -4 }, { -3, 10, -3 }, { 1078, 10, -4 }, { 1143, 10, -3 }, { -12592, 10, -4 }, { 14181, 10, -4 }, { -14702, 10, -4 }, { -1423, 10, -4 }, { 7068, 10, -4 }, { -1005, 10, -3 }, { -699, 10, -3 }, { 10018, 10, -4 }, { 206, 10, -4 }, { 1455, 10, -4 }, { -7726, 10, -4 }, { 10028, 10, -4 }, { 16227, 10, -4 }, { 18886, 10, -4 }, { 8212, 10, -4 }, { -14883, 10, -4 }, { -20924, 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 "0006B3D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 8992, 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 { 5074, 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 { "10219947 1 18411982459768178288", "10857977 72 17458630051007567563", "12032990 46 18337117786991298114", "12138202 97 17313368025159846295", "124424 183 17676753302044954650", "12897270 3 18410286995473733820", "12932764 1 17967529099080865355", "14325111 11 18412262869482353176", "14993402 34 18130780174731193478", "15310529 11 17095239233039387304", "15775835 57 17418380172835655331", "16945 1 18412542115460591060", "17844478 74 17967822647537712061", "19026448 4 16588021312364508918", "19026448 5 16056878035632848588", "20201158 50 18260264127237711371", "21040471 1 18268428125743953260", "23235685 24 18341894103908889610", "23402655 69 18195225756003954205", "2748010 2 18124030122756503708", "29004967 10 18334861601678153313", "5084963 1 18262516025946284227", "528886 8 18342171163564339467", "63268167 104 18342733005331756795" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2058, 10, -1 }, { 503, 10, -2 }, { 125, 10, -2 }, { 93, 10, -2 }, { 52, 10, -2 }, { 1, 10, -2 }, { 5, 10, -2 }, { 3, 10, -2 }, { -45, 10, -2 }, { 43, 10, -2 }, { 6, 10, -2 }, { -83, 10, -2 }, { 1, 10, -2 }, { 13, 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 { 404033, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1232, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 2, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 0.14", "10 -0.3", "18 0.15", "25 0.15", "26 0.15", "3 0.14", "4 0.14", "5 -0.28", "6 -0.29", "7 -0.28", "8 0.14", "9 0.14" } }, { 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 { 18, 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 { "1", "6 1 2 3 4 5 6 rings" } } }, count { heavy-atom 10, 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 } } }