PC-Compounds ::= { { id { id cid 43226 }, 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 }, element { cl, cl, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22 }, aid2 { 12, 20, 6, 26, 14, 22, 15, 22, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 23, 17, 24, 18, 19, 25, 27, 28, 20, 29, 20, 30, 21, 31, 21, 32, 33, 34 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 9, parity any, type tetrahedral } }, 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 }, conformers { { x { { 8804, 10, -4 }, { 55275, 10, -4 }, { -381, 10, -3 }, { -15996, 10, -4 }, { -30619, 10, -4 }, { -2904, 10, -4 }, { 1155, 10, -3 }, { -9408, 10, -4 }, { -11866, 10, -4 }, { 16577, 10, -4 }, { 20044, 10, -4 }, { -4443, 10, -4 }, { -19849, 10, -4 }, { -8506, 10, -4 }, { -2268, 10, -3 }, { 30096, 10, -4 }, { 33565, 10, -4 }, { -1051, 10, -3 }, { -25916, 10, -4 }, { 3859, 10, -3 }, { -21247, 10, -4 }, { -26747, 10, -4 }, { 10254, 10, -4 }, { 16374, 10, -4 }, { -23848, 10, -4 }, { 3949, 10, -4 }, { 9, 10, -4 }, { -25932, 10, -4 }, { 33865, 10, -4 }, { 4006, 10, -3 }, { -6989, 10, -4 }, { -34229, 10, -4 }, { -2596, 10, -3 }, { -32943, 10, -4 } }, y { { 25939, 10, -4 }, { -6297, 10, -4 }, { 518, 10, -4 }, { -31365, 10, -4 }, { -26216, 10, -4 }, { -751, 10, -4 }, { -2136, 10, -4 }, { 12514, 10, -4 }, { -13067, 10, -4 }, { 3739, 10, -4 }, { -9301, 10, -4 }, { 24422, 10, -4 }, { 11008, 10, -4 }, { -20682, 10, -4 }, { -15692, 10, -4 }, { 2447, 10, -4 }, { -10591, 10, -4 }, { 36023, 10, -4 }, { 22609, 10, -4 }, { -4718, 10, -4 }, { 35116, 10, -4 }, { -3352, 10, -3 }, { 9157, 10, -4 }, { -14138, 10, -4 }, { 1744, 10, -4 }, { 5322, 10, -4 }, { -19003, 10, -4 }, { -9796, 10, -4 }, { 7028, 10, -4 }, { -16233, 10, -4 }, { 45846, 10, -4 }, { 2192, 10, -3 }, { 44147, 10, -4 }, { -42034, 10, -4 } }, z { { 15872, 10, -4 }, { -7865, 10, -4 }, { 20369, 10, -4 }, { -1176, 10, -3 }, { 6689, 10, -4 }, { 5812, 10, -4 }, { 2408, 10, -4 }, { 636, 10, -4 }, { 2143, 10, -4 }, { -9202, 10, -4 }, { 10839, 10, -4 }, { 4911, 10, -4 }, { -7991, 10, -4 }, { -8322, 10, -4 }, { 956, 10, -3 }, { -12384, 10, -4 }, { 7658, 10, -4 }, { 94, 10, -4 }, { -12808, 10, -4 }, { -3953, 10, -4 }, { -8764, 10, -4 }, { -3941, 10, -4 }, { -16174, 10, -4 }, { 19851, 10, -4 }, { -11853, 10, -4 }, { 23717, 10, -4 }, { -14773, 10, -4 }, { 18037, 10, -4 }, { -21493, 10, -4 }, { 143, 10, -2 }, { 3145, 10, -4 }, { -19765, 10, -4 }, { -12529, 10, -4 }, { -6475, 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 "0000A8DA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 898786, 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 { 35522, 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 { "10764073 3 15043637242282964858", "11578080 2 18130219488173329281", "11640471 11 17823145514757772052", "11833330 49 18335414707503481957", "12035758 1 18342174479796005217", "12054548 360 18337955726193765581", "121448 382 17983560932081008129", "12553582 1 18265329684702858554", "12643181 29 17906745700904221614", "12714826 92 18413393150435387258", "12788726 201 18260544515545901275", "13140716 1 18339920519112733345", "13149001 5 18198036184248087213", "13583140 156 17845634981917650242", "13681431 1 17834113430553790371", "14790565 3 18339648815657041521", "15490181 8 17690002236760512171", "15906896 17 18187653440206953635", "16752209 62 18337379466031361318", "16945 1 18261954037828413889", "17492 54 18115578236998635477", "1813 80 18053405441172346134", "20600515 1 17843710934424524063", "20602899 9 17986109600192305578", "20645476 183 18190738626879512860", "20691752 17 17975407237348801402", "20905425 154 18196653114990624628", "21330990 113 17983048611665938803", "21524375 3 17825672144769693140", "22182313 1 18124858290966745577", "2255824 54 17474956900715839423", "22907989 373 18339373988940591188", "23419403 2 17631718503993441720", "23557571 272 18270947034174816520", "23559900 14 18199461075078658634", "23598288 3 18261671467809421682", "25222932 49 15894659324129210965", "2748010 2 18196914777003246969", "298252 57 18044934567405298616", "3091708 16 9275991897580564105", "352729 6 17979070479417024851", "394222 165 17319571280389734608", "4409770 3 18410855421637279119", "474 4 17470728806044924201", "497634 4 17558581156074156188", "5845 1 15161792698933861218", "6138700 20 16755213840664424678", "70251023 43 18263935495685044794", "7164475 11 18335710472485044942", "7364860 26 17480307107174594643", "81228 2 18337662113892411491", "9981440 41 17906449922751822600" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44066, 10, -2 }, { 615, 10, -2 }, { 441, 10, -2 }, { 143, 10, -2 }, { 984, 10, -2 }, { 18, 10, -2 }, { -27, 10, -2 }, { 11, 10, -1 }, { 2, 10, 0 }, { -599, 10, -2 }, { 42, 10, -2 }, { 7, 10, -2 }, { -24, 10, -2 }, { 55, 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 { 960907, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2406, 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, 3, 6, 7, 9, 5, 4, 12, 2, 8, 11, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.18", "13 -0.15", "14 0.16", "15 0.16", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.18", "21 -0.15", "22 0.47", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.62", "5 -0.62", "6 0.71", "7 -0.14", "8 -0.14", "9 -0.14" } }, { 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 { 3, 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 { "7", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "3 4 5 22 cation", "6 4 5 9 14 15 22 rings", "6 7 10 11 16 17 20 rings", "6 8 12 13 18 19 21 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }