PC-Compounds ::= { { id { id cid 130606 }, 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, 32, 33, 34, 35, 36, 37, 38, 39 }, element { s, o, o, o, n, n, c, c, c, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 3, 4, 5, 9, 12, 23, 7, 24, 8, 21, 8, 11, 10, 14, 15, 13, 17, 12, 25, 13, 26, 18, 27, 19, 28, 18, 19, 22, 20, 29, 30, 31, 21, 32, 33, 34, 35, 36, 37, 38, 39 }, order { double, double, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 9449, 10, -4 }, { -36036, 10, -4 }, { 1839, 10, -3 }, { 3781, 10, -4 }, { -3042, 10, -4 }, { -2289, 10, -4 }, { -11206, 10, -4 }, { -10581, 10, -4 }, { 18321, 10, -4 }, { -18818, 10, -4 }, { -19691, 10, -4 }, { -27775, 10, -4 }, { -27353, 10, -4 }, { 28784, 10, -4 }, { 14612, 10, -4 }, { 32186, 10, -4 }, { -18193, 10, -4 }, { 35776, 10, -4 }, { 21605, 10, -4 }, { -9661, 10, -4 }, { -1987, 10, -4 }, { 39671, 10, -4 }, { -35941, 10, -4 }, { -72, 10, -3 }, { -1984, 10, -3 }, { -337, 10, -2 }, { 3167, 10, -3 }, { 6426, 10, -4 }, { -24355, 10, -4 }, { 43977, 10, -4 }, { 18702, 10, -4 }, { -905, 10, -3 }, { 4874, 10, -4 }, { 35006, 10, -4 }, { 50107, 10, -4 }, { 39799, 10, -4 }, { -43042, 10, -4 }, { -3946, 10, -3 }, { -26131, 10, -4 } }, y { { -21915, 10, -4 }, { -12004, 10, -4 }, { -25537, 10, -4 }, { -32267, 10, -4 }, { -11855, 10, -4 }, { 15999, 10, -4 }, { -4536, 10, -4 }, { 9366, 10, -4 }, { -10707, 10, -4 }, { 16108, 10, -4 }, { -11739, 10, -4 }, { -5035, 10, -4 }, { 8864, 10, -4 }, { -3393, 10, -4 }, { -9495, 10, -4 }, { 6801, 10, -4 }, { 30101, 10, -4 }, { 5437, 10, -4 }, { -665, 10, -4 }, { 36964, 10, -4 }, { 29504, 10, -4 }, { 1623, 10, -3 }, { -26226, 10, -4 }, { -6706, 10, -4 }, { -22523, 10, -4 }, { 14074, 10, -4 }, { -4243, 10, -4 }, { -15223, 10, -4 }, { 35731, 10, -4 }, { 11229, 10, -4 }, { 321, 10, -4 }, { 47781, 10, -4 }, { 3432, 10, -3 }, { 26127, 10, -4 }, { 17176, 10, -4 }, { 12699, 10, -4 }, { -30133, 10, -4 }, { -29453, 10, -4 }, { -30413, 10, -4 } }, z { { 11976, 10, -4 }, { -16818, 10, -4 }, { 22815, 10, -4 }, { 3548, 10, -4 }, { 18199, 10, -4 }, { 16845, 10, -4 }, { 8976, 10, -4 }, { 8565, 10, -4 }, { 1539, 10, -4 }, { -691, 10, -4 }, { 532, 10, -4 }, { -8562, 10, -4 }, { -9185, 10, -4 }, { 6861, 10, -4 }, { -11728, 10, -4 }, { -14775, 10, -4 }, { -1109, 10, -4 }, { -1367, 10, -4 }, { -19957, 10, -4 }, { 741, 10, -3 }, { 16124, 10, -4 }, { -23577, 10, -4 }, { -1562, 10, -3 }, { 26796, 10, -4 }, { 1623, 10, -4 }, { -16328, 10, -4 }, { 17291, 10, -4 }, { -15968, 10, -4 }, { -8082, 10, -4 }, { 2796, 10, -4 }, { -30383, 10, -4 }, { 7217, 10, -4 }, { 23014, 10, -4 }, { -23299, 10, -4 }, { -20388, 10, -4 }, { -33945, 10, -4 }, { -22983, 10, -4 }, { -5762, 10, -4 }, { -1811, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001FE2E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 677225, 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 { 40647, 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 { "10165383 225 15799959422572984550", "11578080 2 16959793582448117320", "11640471 11 18118132363712633212", "121448 382 18340499906438804516", "12553582 1 18271224081209303119", "12596599 1 17560532792648407449", "12633257 1 11455626403811757205", "12788726 201 18341618070988442077", "128993 33 17760968093336276444", "13009979 54 18119789344710229274", "13149001 5 17834121122756133203", "133893 2 17169562813421700058", "13965767 371 15817046683434811208", "14713325 29 16311413925497355374", "14790565 3 17984983696671783457", "15475509 8 17775014470983042173", "15664445 248 18130218363213098399", "17492 54 17982168125768572108", "17980427 23 18044634435507307746", "18981168 100 17317645047839539666", "192875 21 18259979388423530948", "19319366 153 18115013114356245051", "19765921 60 18187086118029416633", "20510252 161 17753640084665573074", "20775438 99 17047935193334009078", "20905425 154 18057012852928897880", "22182313 1 17397252215527652099", "22907989 373 17974320847267952076", "23419403 2 17329451934427404579", "23557571 272 17702364174756272675", "23598288 3 18123178010104210139", "474 4 17822579295954280892", "5845 1 16126650853166803341", "6992083 37 17255105758354445379" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44961, 10, -2 }, { 575, 10, -2 }, { 388, 10, -2 }, { 218, 10, -2 }, { 2, 10, 0 }, { 15, 10, -1 }, { -16, 10, -2 }, { -52, 10, -2 }, { -435, 10, -2 }, { -201, 10, -2 }, { 129, 10, -2 }, { 94, 10, -2 }, { -42, 10, -2 }, { -225, 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 { 969547, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2489, 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, 45, 6, 31, 37, 14, 35, 39, 46, 44, 36, 10, 28, 33, 23, 38, 5, 2, 15, 3, 30, 9, 29, 43, 12, 41, 27, 40, 11, 32, 8, 42, 4, 20, 34, 7, 22, 19, 16, 13, 26, 25, 24, 21, 17, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 1.45", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.16", "22 0.14", "23 0.28", "24 0.42", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.65", "5 -0.76", "6 -0.62", "7 0.2", "8 0.31", "9 -0.01" } }, { 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 { 4, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 6 8 10 17 20 21 rings", "6 7 8 10 11 12 13 rings", "6 9 14 15 16 18 19 rings" } } }, count { heavy-atom 23, 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 } } }