PC-Compounds ::= { { id { id cid 66868 }, 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 }, element { n, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 5, 7, 26, 6, 8, 27, 16, 18, 17, 19, 9, 10, 9, 11, 12, 14, 13, 15, 25, 12, 28, 13, 29, 30, 31, 16, 32, 17, 33, 21, 22, 20, 23, 20, 24, 34, 23, 35, 24, 36, 37, 38 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, 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, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 4127, 10, -4 }, { -21747, 10, -4 }, { 19998, 10, -4 }, { -3861, 10, -4 }, { -5809, 10, -4 }, { -26683, 10, -4 }, { 16706, 10, -4 }, { -30927, 10, -4 }, { -19187, 10, -4 }, { 1258, 10, -4 }, { -39618, 10, -4 }, { 14517, 10, -4 }, { -42271, 10, -4 }, { 28744, 10, -4 }, { -28198, 10, -4 }, { 29766, 10, -4 }, { -16035, 10, -4 }, { 25876, 10, -4 }, { 4912, 10, -4 }, { 19609, 10, -4 }, { 43085, 10, -4 }, { -13683, 10, -4 }, { 40091, 10, -4 }, { -671, 10, -4 }, { -25014, 10, -4 }, { 2603, 10, -4 }, { -12722, 10, -4 }, { -3473, 10, -4 }, { -46424, 10, -4 }, { 22278, 10, -4 }, { -51478, 10, -4 }, { 37914, 10, -4 }, { -36887, 10, -4 }, { 25171, 10, -4 }, { 52603, 10, -4 }, { -21443, 10, -4 }, { 47259, 10, -4 }, { 4454, 10, -4 } }, y { { 19875, 10, -4 }, { 3925, 10, -4 }, { -3778, 10, -4 }, { -19246, 10, -4 }, { 29233, 10, -4 }, { 1635, 10, -3 }, { 25349, 10, -4 }, { -5912, 10, -4 }, { 28279, 10, -4 }, { 41923, 10, -4 }, { 14388, 10, -4 }, { 39625, 10, -4 }, { 492, 10, -4 }, { 19486, 10, -4 }, { -19662, 10, -4 }, { 4787, 10, -4 }, { -25325, 10, -4 }, { -16106, 10, -4 }, { -28849, 10, -4 }, { -27931, 10, -4 }, { -1129, 10, -4 }, { -3944, 10, -3 }, { -14132, 10, -4 }, { -42203, 10, -4 }, { 37439, 10, -4 }, { 101, 10, -2 }, { 2196, 10, -4 }, { 51539, 10, -4 }, { 22175, 10, -4 }, { 47042, 10, -4 }, { -4354, 10, -4 }, { 25231, 10, -4 }, { -26086, 10, -4 }, { -37211, 10, -4 }, { 379, 10, -3 }, { -46724, 10, -4 }, { -22112, 10, -4 }, { -51599, 10, -4 } }, z { { 6, 10, -3 }, { -2463, 10, -4 }, { 26, 10, -3 }, { 321, 10, -4 }, { -1226, 10, -4 }, { 877, 10, -4 }, { -864, 10, -4 }, { 504, 10, -4 }, { -962, 10, -4 }, { -2938, 10, -4 }, { 535, 10, -3 }, { -2673, 10, -4 }, { 5104, 10, -4 }, { -385, 10, -4 }, { -1761, 10, -4 }, { 824, 10, -4 }, { -1753, 10, -4 }, { 1562, 10, -4 }, { -303, 10, -4 }, { 1349, 10, -4 }, { 2585, 10, -4 }, { -3668, 10, -4 }, { 2999, 10, -4 }, { -2798, 10, -4 }, { -1811, 10, -4 }, { 1931, 10, -4 }, { -6654, 10, -4 }, { -4181, 10, -4 }, { 8524, 10, -4 }, { -3698, 10, -4 }, { 8062, 10, -4 }, { -1169, 10, -4 }, { -3097, 10, -4 }, { 2265, 10, -4 }, { 3309, 10, -4 }, { -548, 10, -3 }, { 4195, 10, -4 }, { -3689, 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 "0001053400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 763645, 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 { 5075, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10616163 171 17905046945951599104", "10708813 3 18341622485908679225", "10967382 1 18410573950791732256", "1100329 8 18338517563639595012", "11513181 2 17842848986413064278", "12038231 1 18410854382107214248", "12553582 1 18410007711062492164", "12645989 146 18199466562934748183", "12838862 33 18266157492272334976", "12838863 1 18049129251684457951", "12978246 48 18266178524842715241", "13122387 1 17906170650792309448", "13140716 1 18410575127623301643", "13402501 40 18266741281374901761", "1361 2 18410852153805119441", "138480 1 17186440140365795151", "14114207 22 16102106506412955283", "14114211 80 18126313911149005695", "14117953 113 18267019466501856517", "14178342 30 17908410704060987720", "14251757 5 18266199308822833870", "14725015 67 16460231346478594329", "14765038 42 18200051597957645384", "14784336 7 17988073517903685961", "14790565 3 18338530659433627028", "14931854 50 16680626901434563677", "14940714 1 9270089736168445420", "15328829 1 15826949585662901159", "15403338 16 16952796256358193347", "17093844 170 17833822781722198824", "19319366 153 17894639175347626018", "19591789 44 18410576145525275788", "19930381 70 18265895757481729243", "20775438 99 17119680444823667471", "20905425 154 17692535515751072839", "21796203 349 18046946794397303480", "21857420 4 15599393065786348861", "22113638 7 18410569608632582653", "238918 7 17910935964885605194", "3882209 13 17549500405035459838", "5309563 4 18337116644656507273" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47398, 10, -2 }, { 672, 10, -2 }, { 65, 10, -1 }, { 66, 10, -2 }, { 9, 10, -2 }, { 9, 10, -2 }, { 1, 10, -2 }, { 2, 10, -2 }, { 11, 10, -1 }, { 4, 10, -2 }, { -92, 10, -2 }, { -8, 10, -2 }, { 0, 10, 0 }, { -51, 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 { 1085739, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2439, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.6", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.11", "16 0.42", "17 0.17", "18 0.17", "19 0.42", "2 0.03", "20 -0.14", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.14", "25 0.15", "26 0.4", "27 0.27", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.62", "5 0.1", "6 -0.2", "7 0.1", "8 -0.2", "9 -0.11" } }, { 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 { 0, 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 { "10", "1 1 cation", "1 1 donor", "1 2 cation", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "5 1 5 7 10 12 rings", "5 2 6 8 11 13 rings", "5 3 16 18 21 23 rings", "5 4 17 19 22 24 rings" } } }, count { heavy-atom 24, 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 } } }