PC-Compounds ::= { { id { id cid 68465964 }, 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, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14 }, aid2 { 8, 5, 13, 15, 5, 6, 7, 8, 9, 16, 10, 17, 11, 12, 18, 12, 19, 14, 20, 21, 14, 15, 22 }, order { single, single, double, triple, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { -6632, 10, -4 }, { 10444, 10, -4 }, { 40055, 10, -4 }, { -12248, 10, -4 }, { 1512, 10, -4 }, { -18892, 10, -4 }, { -18868, 10, -4 }, { 5003, 10, -4 }, { -32157, 10, -4 }, { -32133, 10, -4 }, { 18535, 10, -4 }, { -38777, 10, -4 }, { 23504, 10, -4 }, { 28026, 10, -4 }, { 32628, 10, -4 }, { -13872, 10, -4 }, { -13831, 10, -4 }, { -37332, 10, -4 }, { -37289, 10, -4 }, { 2184, 10, -3 }, { -49105, 10, -4 }, { 38607, 10, -4 } }, y { { 29517, 10, -4 }, { -6742, 10, -4 }, { -23121, 10, -4 }, { -1069, 10, -4 }, { 3405, 10, -4 }, { -3216, 10, -4 }, { -3235, 10, -4 }, { 16813, 10, -4 }, { -753, 10, -3 }, { -7548, 10, -4 }, { 20015, 10, -4 }, { -9696, 10, -4 }, { -3244, 10, -4 }, { 9854, 10, -4 }, { -14203, 10, -4 }, { -1576, 10, -4 }, { -1609, 10, -4 }, { -9202, 10, -4 }, { -9236, 10, -4 }, { 30368, 10, -4 }, { -13054, 10, -4 }, { 12261, 10, -4 } }, z { { 29, 10, -4 }, { -11, 10, -4 }, { 0, 10, 0 }, { -8, 10, -4 }, { -2, 10, -3 }, { -12083, 10, -4 }, { 12076, 10, -4 }, { -16, 10, -4 }, { -12075, 10, -4 }, { 12086, 10, -4 }, { -2, 10, -4 }, { 1, 10, -3 }, { 3, 10, -4 }, { 8, 10, -4 }, { 2, 10, -4 }, { -2159, 10, -3 }, { 21576, 10, -4 }, { -21476, 10, -4 }, { 21494, 10, -4 }, { 9, 10, -4 }, { 18, 10, -4 }, { 2, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0414B52C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 399212, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 20298, 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 { "10465860 71 15864075377051344487", "11137873 295 18335417946172593239", "11578080 2 17487869320733794161", "12236239 1 17703796980494522155", "12553582 1 18341056237658063070", "13140716 1 18196088842413869704", "13296908 3 18334573551122434071", "13296909 8 16917066599315694995", "14178342 30 17839450429909099842", "14576447 43 18056469788737178607", "15219456 202 17968090997052090205", "15375462 189 17988085602844027528", "16945 1 18266741474733228836", "1813 80 18129117657737577054", "18186145 218 17603296047095746679", "19049666 15 17968082127992207117", "200 152 18201430394276061919", "20279233 1 17749664207379588315", "20361792 2 18341891891837260471", "204376 136 17906730659231865960", "20645477 70 18336253626443958623", "20871998 22 18411699864089885520", "21296965 67 18411134706243686184", "21501502 16 18338805511559834316", "2255824 54 18198627833489140764", "23114952 82 17822012068208379484", "23526113 38 18041831926212352201", "23559900 14 17240755186450452810", "2748010 2 18339631236355223548", "474 4 17555162915255774552", "54173680 148 18122626042192312304", "6049 1 17821728368580748021", "6992083 37 17988928877113242743", "77492 1 17703516605034694533", "81228 2 18190170205122477712" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3006, 10, -1 }, { 646, 10, -2 }, { 239, 10, -2 }, { 101, 10, -2 }, { 7, 10, -2 }, { 139, 10, -2 }, { 0, 10, 0 }, { -444, 10, -2 }, { 0, 10, 0 }, { -195, 10, -2 }, { 0, 10, 0 }, { 102, 10, -2 }, { -18, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 645176, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1637, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 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 { "21", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.38", "14 -0.15", "15 0.48", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "3 -0.56", "5 0.31", "6 -0.15", "7 -0.15", "8 0.18", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 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", "1 2 acceptor", "1 3 acceptor", "6 2 5 8 11 13 14 rings", "6 4 6 7 9 10 12 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 1 } } }