PC-Compounds ::= { { id { id cid 3034012 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { cl, cl, cl, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 13, 15, 16 }, aid2 { 8, 9, 14, 5, 11, 15, 16, 15, 16, 8, 9, 10, 11, 12, 13, 17, 18, 14, 19, 14, 20, 21, 22 }, order { single, single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single } }, stereo { planar { left 8, ltop 1, lbottom 7, right 11, rtop 4, rbottom 18, parity same, type planar } }, 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 }, conformers { { x { { 746, 10, -3 }, { -11204, 10, -4 }, { -55552, 10, -4 }, { 27427, 10, -4 }, { 33767, 10, -4 }, { 48187, 10, -4 }, { -11096, 10, -4 }, { 3295, 10, -4 }, { -18531, 10, -4 }, { -17408, 10, -4 }, { 13418, 10, -4 }, { -3228, 10, -3 }, { -31154, 10, -4 }, { -38591, 10, -4 }, { 35834, 10, -4 }, { 4643, 10, -3 }, { -11779, 10, -4 }, { 1039, 10, -3 }, { -38104, 10, -4 }, { -35939, 10, -4 }, { 32818, 10, -4 }, { 54636, 10, -4 } }, y { { -1711, 10, -4 }, { -25845, 10, -4 }, { 4394, 10, -4 }, { 1623, 10, -4 }, { -127, 10, -4 }, { 2324, 10, -4 }, { 1219, 10, -4 }, { 75, 10, -3 }, { -10219, 10, -4 }, { 13634, 10, -4 }, { 1964, 10, -4 }, { -9239, 10, -4 }, { 14613, 10, -4 }, { 3176, 10, -4 }, { 3074, 10, -4 }, { 37, 10, -3 }, { 22664, 10, -4 }, { 3503, 10, -4 }, { -18144, 10, -4 }, { 24352, 10, -4 }, { 4608, 10, -4 }, { -72, 10, -3 } }, z { { -21132, 10, -4 }, { 1989, 10, -4 }, { 4952, 10, -4 }, { 3079, 10, -4 }, { -8458, 10, -4 }, { 9129, 10, -4 }, { -1986, 10, -4 }, { -4298, 10, -4 }, { 929, 10, -4 }, { -2754, 10, -4 }, { 4547, 10, -4 }, { 3072, 10, -4 }, { -61, 10, -3 }, { 2303, 10, -4 }, { 13508, 10, -4 }, { -4271, 10, -4 }, { -5008, 10, -4 }, { 14916, 10, -4 }, { 5346, 10, -4 }, { -1239, 10, -4 }, { 23785, 10, -4 }, { -11205, 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 "002E4B9C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 415442, 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 { 23074, 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 { "11132069 177 18343303677995065973", "12119455 92 17203607086024590439", "12236239 1 17385727997447803613", "12251169 10 18334011704928167588", "12500047 106 18412541024671091502", "13214271 11 17632574968323552421", "13533116 47 18059296444280515558", "13551218 46 17968367940738610154", "13581323 91 18260550021756751749", "15042514 8 18263087768204825507", "15219456 202 17917436380116771383", "15375358 24 17989208152839915846", "15375462 189 17312813884068220128", "15375462 478 16877948217793983949", "17804303 29 18410294756695967465", "1813 80 16298672677163973110", "18186145 218 15554446314685467740", "19862831 5 13110959816576495821", "200 152 15068337917198359781", "20279233 1 17917997187224409606", "20510252 161 18270400482211729225", "20645477 56 18412543223382954864", "20645477 70 16702311105307742878", "22224240 67 18412831283652222267", "22854114 59 17346599681307943277", "22926399 37 14836404744038834419", "2297311 6 18339372893787422188", "23175994 123 17346604083665486872", "23402539 116 18342731932233485333", "23419403 2 13540184013644150967", "23557571 272 18270412589587419149", "23559900 14 18342188739077151254", "351380 180 17917989481831599521", "366044 4 18410575080975046059", "43471831 8 18260828138328110635", "474 4 14979956995162169744", "5104073 3 18262804097950934649", "69090 78 17917708011429535127", "77492 1 17458070386356013742" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31994, 10, -2 }, { 1, 10, 1 }, { 149, 10, -2 }, { 119, 10, -2 }, { 264, 10, -2 }, { 94, 10, -2 }, { 46, 10, -2 }, { -215, 10, -2 }, { -273, 10, -2 }, { -14, 10, -1 }, { -7, 10, -2 }, { 101, 10, -2 }, { -2, 10, -2 }, { 23, 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 { 659557, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1871, 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, 9, 10, 7, 2, 3, 6, 5, 4, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.14", "10 -0.15", "11 -0.18", "12 -0.15", "13 -0.15", "14 0.18", "15 0.04", "16 0.37", "17 0.15", "18 0.15", "19 0.15", "2 -0.18", "20 0.15", "21 0.15", "22 0.15", "3 -0.18", "4 0.6", "5 -0.71", "6 -0.57", "7 0.03", "8 0.11", "9 0.18" } }, { 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 { 2, 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 { "4", "3 4 6 15 cation", "3 5 6 16 cation", "5 4 5 6 15 16 rings", "6 7 9 10 12 13 14 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }