PC-Compounds ::= { { id { id cid 5564 }, 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 }, element { cl, cl, cl, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 10, 16, 17, 6, 7, 8, 24, 8, 9, 10, 11, 12, 13, 18, 14, 15, 19, 16, 20, 16, 21, 17, 22, 17, 23 }, order { single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { -19929, 10, -4 }, { 49959, 10, -4 }, { -4975, 10, -3 }, { -44, 10, -4 }, { 19872, 10, -4 }, { 11584, 10, -4 }, { -11835, 10, -4 }, { 21581, 10, -4 }, { 13454, 10, -4 }, { -21753, 10, -4 }, { -13345, 10, -4 }, { 33449, 10, -4 }, { 25321, 10, -4 }, { -33536, 10, -4 }, { -25127, 10, -4 }, { 3532, 10, -3 }, { -35223, 10, -4 }, { 5831, 10, -4 }, { -5637, 10, -4 }, { 41242, 10, -4 }, { 2665, 10, -3 }, { -41418, 10, -4 }, { -26314, 10, -4 }, { 27799, 10, -4 } }, y { { 26476, 10, -4 }, { -12993, 10, -4 }, { -17896, 10, -4 }, { 11637, 10, -4 }, { 5101, 10, -4 }, { 5912, 10, -4 }, { 4855, 10, -4 }, { 2636, 10, -4 }, { 3342, 10, -4 }, { 10681, 10, -4 }, { -7824, 10, -4 }, { -321, 10, -3 }, { -2503, 10, -4 }, { 3617, 10, -4 }, { -14885, 10, -4 }, { -578, 10, -3 }, { -9166, 10, -4 }, { 5915, 10, -4 }, { -12373, 10, -4 }, { -5762, 10, -4 }, { -4429, 10, -4 }, { 8067, 10, -4 }, { -24828, 10, -4 }, { 2175, 10, -4 } }, z { { 1055, 10, -3 }, { 12086, 10, -4 }, { 3951, 10, -4 }, { -6411, 10, -4 }, { -24666, 10, -4 }, { -2218, 10, -4 }, { -3842, 10, -4 }, { -11379, 10, -4 }, { 11363, 10, -4 }, { 386, 10, -3 }, { -9203, 10, -4 }, { -6957, 10, -4 }, { 15784, 10, -4 }, { 6281, 10, -4 }, { -6782, 10, -4 }, { 6625, 10, -4 }, { 959, 10, -4 }, { 18665, 10, -4 }, { -15351, 10, -4 }, { -14104, 10, -4 }, { 264, 10, -2 }, { 12319, 10, -4 }, { -11012, 10, -4 }, { -29482, 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 "000015BC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 499398, 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 { 20297, 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 { "1100329 8 14458612900684903177", "11046707 91 18260822674860138882", "11132069 177 17346602989065744639", "11578080 2 17969762202892284732", "12236239 1 18113620083744990613", "12251169 10 17203602730954164746", "12633257 1 17060331976356606507", "12892183 10 18201144465508085706", "13581323 91 18343301465728160374", "13583140 156 17702359798748983642", "14178342 30 18270404867019377529", "14420673 8 17767127506141698702", "14576447 43 17095234805376868842", "15219456 202 16558752286757508828", "15653759 3 17632294566513529424", "15885798 251 18271811276257975875", "16752209 62 18408595955834218143", "16945 1 18273221876356214725", "17804303 29 18131638880453945053", "1813 80 17749957635778109958", "18186145 218 13334726947484469949", "18219364 16 15769479972329369672", "18222031 100 17987524878522493983", "19049666 15 16986889933959722309", "19422 9 18114188522703571972", "19784866 240 17822007601352765675", "200 152 17095239215775115713", "20279233 1 17274820238000054837", "20361792 2 17967524696760486229", "204376 136 14836107893448397574", "20645477 70 16515684476421985182", "20871999 31 12901539118511119559", "21650355 55 18201993361398699025", "21713013 43 15864067710861924603", "22112679 90 18188502284664045724", "22646028 28 18113897169286503267", "232386 152 18410571803450489670", "23366157 5 17762898067419657293", "23503958 8 18338513036860434962", "23557571 272 17775016647867283640", "23559900 14 17702401562742152740", "23598291 2 17895208653324081940", "2838139 119 13397251672926336539", "3060560 45 15285351860220241634", "312423 11 18261968404636515148", "33382 64 17023760055886839251", "465052 167 18115035233332395755", "474 4 17680440136722782268", "6049 1 16988298481448657060", "77492 1 18041574571460940828", "90316 7 18343308059120671265" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34372, 10, -2 }, { 882, 10, -2 }, { 184, 10, -2 }, { 154, 10, -2 }, { 116, 10, -2 }, { 83, 10, -2 }, { -48, 10, -2 }, { -492, 10, -2 }, { 331, 10, -2 }, { -222, 10, -2 }, { 44, 10, -2 }, { 155, 10, -2 }, { -1, 10, -2 }, { -57, 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 { 716971, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1985, 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, 4, 10, 11, 3, 2, 7, 12, 9, 6, 8, 5 } } } } }, 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 0.18", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.18", "17 0.18", "18 0.15", "19 0.15", "2 -0.18", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.45", "3 -0.18", "4 -0.17", "5 -0.53", "6 0.08", "7 0.08", "8 0.08", "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 { 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", "1 4 acceptor", "1 5 donor", "6 6 8 9 12 13 16 rings", "6 7 10 11 14 15 17 rings" } } }, count { heavy-atom 17, 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 } } }