PC-Compounds ::= { { id { id cid 19063 }, 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, 27, 28, 29, 30, 31 }, element { cl, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 16, 10, 11, 9, 5, 6, 18, 9, 25, 7, 8, 17, 19, 20, 21, 22, 23, 24, 10, 26, 27, 12, 13, 14, 28, 15, 29, 16, 30, 16, 31 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 25, 26, 27, 28, 29, 30, 31 }, conformers { { x { { -59361, 10, -4 }, { -6471, 10, -4 }, { 18803, 10, -4 }, { 4047, 10, -3 }, { 27362, 10, -4 }, { 46285, 10, -4 }, { 38754, 10, -4 }, { 61061, 10, -4 }, { 17277, 10, -4 }, { 3689, 10, -4 }, { -18849, 10, -4 }, { -22962, 10, -4 }, { -27051, 10, -4 }, { -35531, 10, -4 }, { -39618, 10, -4 }, { -43858, 10, -4 }, { 45641, 10, -4 }, { 45572, 10, -4 }, { 43601, 10, -4 }, { 38573, 10, -4 }, { 28414, 10, -4 }, { 66527, 10, -4 }, { 65689, 10, -4 }, { 6246, 10, -3 }, { 25554, 10, -4 }, { 2498, 10, -4 }, { 3675, 10, -4 }, { -16893, 10, -4 }, { -23778, 10, -4 }, { -38732, 10, -4 }, { -45999, 10, -4 } }, y { { -13263, 10, -4 }, { 11913, 10, -4 }, { 16328, 10, -4 }, { 2872, 10, -4 }, { 868, 10, -4 }, { -9634, 10, -4 }, { -14701, 10, -4 }, { -7504, 10, -4 }, { 8068, 10, -4 }, { 4579, 10, -4 }, { 6005, 10, -4 }, { -287, 10, -3 }, { 9025, 10, -4 }, { -8847, 10, -4 }, { 3048, 10, -4 }, { -5888, 10, -4 }, { -17233, 10, -4 }, { 6208, 10, -4 }, { -23672, 10, -4 }, { -7201, 10, -4 }, { -17451, 10, -4 }, { -4117, 10, -4 }, { -16845, 10, -4 }, { -33, 10, -4 }, { -5695, 10, -4 }, { -6249, 10, -4 }, { 6993, 10, -4 }, { -5213, 10, -4 }, { 15981, 10, -4 }, { -15744, 10, -4 }, { 5449, 10, -4 } }, z { { 2362, 10, -4 }, { -1672, 10, -4 }, { 6475, 10, -4 }, { -4666, 10, -4 }, { -8664, 10, -4 }, { 19, 10, -4 }, { 12288, 10, -4 }, { 3153, 10, -4 }, { -2487, 10, -4 }, { -8175, 10, -4 }, { -721, 10, -4 }, { -10565, 10, -4 }, { 10061, 10, -4 }, { -9609, 10, -4 }, { 11018, 10, -4 }, { 1183, 10, -4 }, { -7883, 10, -4 }, { -12838, 10, -4 }, { 16304, 10, -4 }, { 2028, 10, -3 }, { 9949, 10, -4 }, { -5718, 10, -4 }, { 652, 10, -3 }, { 11048, 10, -4 }, { -16201, 10, -4 }, { -6769, 10, -4 }, { -18866, 10, -4 }, { -19255, 10, -4 }, { 17734, 10, -4 }, { -17377, 10, -4 }, { 19483, 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 "00004A7700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 297978, 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 { 31944, 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 { "10014705 185 10303815376211155361", "100836 57 10519985971801561098", "10354089 29 13183018527923203134", "106641 1 17846211198687042434", "12251169 10 17489591168679696869", "12596602 18 18131913754324521762", "13167823 11 18411138038937867282", "13288520 33 18408324380466954909", "13533116 47 18337674234174335825", "13551218 46 18272091556675323879", "13668630 136 18041000635113317946", "13675066 3 16056884615190703252", "14123260 362 8502370057294816167", "1420 369 18335985281350985710", "14252887 29 17988648450467332982", "14341114 176 16056882416747572930", "15048467 5 9439409016819925899", "15375462 189 18411416181521077290", "17862501 102 18272933834268902887", "17870717 6 15285361708706702483", "1813 80 18262531311903956396", "19050596 39 17346599720305553541", "19784866 240 18186525423297867951", "200 152 18113616785605752733", "20325693 3 13912325681543299481", "20432913 95 18260551095688557802", "20621476 21 16878525521644478531", "20645477 56 14620795985641596181", "20645477 70 17675924296485401654", "20871999 31 14851602163629860309", "21637258 2 18113613499581315851", "22646028 1 18409730664033221516", "23402539 116 18187083923106196300", "23402655 69 11818985292734491613", "23503953 91 16774078513827208149", "23559900 14 15068911922186644125", "23596394 208 15792004537645336810", "351380 3 18409166602042291462", "42 15 18202285805220873061", "4259306 186 17313101925991884458", "465052 167 18410298033624431438", "4990 188 15068623773331693804", "5104073 3 17845942952146293931", "5374978 207 17346320440094112857", "559249 180 18410291385658290935", "573450 72 18202003209547770601", "5924683 9 15697421334930699237" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30944, 10, -2 }, { 1386, 10, -2 }, { 138, 10, -2 }, { 111, 10, -2 }, { 675, 10, -2 }, { 8, 10, -2 }, { -7, 10, -2 }, { 729, 10, -2 }, { -2, 10, 0 }, { 21, 10, -2 }, { -26, 10, -2 }, { -36, 10, -2 }, { 5, 10, -2 }, { -82, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 614951, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1846, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 49, 31, 22, 27, 38, 18, 52, 55, 40, 3, 48, 35, 43, 37, 28, 57, 5, 26, 23, 33, 14, 2, 8, 54, 42, 50, 32, 12, 47, 11, 20, 53, 34, 17, 29, 45, 39, 51, 19, 13, 30, 9, 15, 46, 10, 56, 16, 24, 21, 36, 25, 7, 41, 44, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.18", "10 0.34", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.18", "18 0.36", "2 -0.36", "25 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.64", "5 -0.42", "6 0.27", "9 0.57" } }, { 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 { 6, 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 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "3 6 7 8 hydrophobe", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 } } }