PC-Compounds ::= { { id { id cid 3100 }, 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, 40 }, element { o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 3, 6, 7, 12, 13, 4, 5, 20, 8, 10, 9, 11, 7, 21, 22, 23, 24, 14, 25, 15, 26, 16, 27, 17, 28, 29, 30, 31, 32, 33, 34, 18, 35, 19, 36, 18, 37, 19, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, 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, 40 }, conformers { { x { { 11059, 10, -4 }, { 39166, 10, -4 }, { -1675, 10, -4 }, { -7987, 10, -4 }, { -10612, 10, -4 }, { 19875, 10, -4 }, { 33251, 10, -4 }, { -16592, 10, -4 }, { -20113, 10, -4 }, { -4999, 10, -4 }, { -9042, 10, -4 }, { 40963, 10, -4 }, { 51945, 10, -4 }, { -22403, 10, -4 }, { -28336, 10, -4 }, { -1081, 10, -3 }, { -17266, 10, -4 }, { -19512, 10, -4 }, { -26913, 10, -4 }, { 189, 10, -4 }, { 16469, 10, -4 }, { 20813, 10, -4 }, { 31581, 10, -4 }, { 39941, 10, -4 }, { -18876, 10, -4 }, { -21286, 10, -4 }, { 1466, 10, -4 }, { -1663, 10, -4 }, { 3145, 10, -3 }, { 46188, 10, -4 }, { 46843, 10, -4 }, { 5612, 10, -3 }, { 59323, 10, -4 }, { 50582, 10, -4 }, { -29171, 10, -4 }, { -35839, 10, -4 }, { -8621, 10, -4 }, { -16176, 10, -4 }, { -24049, 10, -4 }, { -33318, 10, -4 } }, y { { -1835, 10, -4 }, { -6273, 10, -4 }, { -764, 10, -4 }, { 12595, 10, -4 }, { -12529, 10, -4 }, { 8427, 10, -4 }, { 6689, 10, -4 }, { 18446, 10, -4 }, { -16643, 10, -4 }, { 18642, 10, -4 }, { -18847, 10, -4 }, { -7539, 10, -4 }, { -7967, 10, -4 }, { 30751, 10, -4 }, { -27463, 10, -4 }, { 30948, 10, -4 }, { -29666, 10, -4 }, { 37001, 10, -4 }, { -33973, 10, -4 }, { -1197, 10, -4 }, { 18477, 10, -4 }, { 835, 10, -3 }, { 7173, 10, -4 }, { 1495, 10, -3 }, { 13713, 10, -4 }, { -11692, 10, -4 }, { 14017, 10, -4 }, { -15596, 10, -4 }, { -9029, 10, -4 }, { 1055, 10, -4 }, { -16502, 10, -4 }, { -179, 10, -2 }, { -449, 10, -4 }, { -7282, 10, -4 }, { 3547, 10, -3 }, { -30824, 10, -4 }, { 35781, 10, -4 }, { -34723, 10, -4 }, { 46575, 10, -4 }, { -42395, 10, -4 } }, z { { -781, 10, -4 }, { -129, 10, -4 }, { 5436, 10, -4 }, { 2106, 10, -4 }, { 2017, 10, -4 }, { 3586, 10, -4 }, { -3428, 10, -4 }, { 11223, 10, -4 }, { 11181, 10, -4 }, { -9973, 10, -4 }, { -10181, 10, -4 }, { 1433, 10, -3 }, { -7036, 10, -4 }, { 816, 10, -3 }, { 8037, 10, -4 }, { -13036, 10, -4 }, { -13326, 10, -4 }, { -397, 10, -3 }, { -4216, 10, -4 }, { 16272, 10, -4 }, { 995, 10, -4 }, { 14502, 10, -4 }, { -14263, 10, -4 }, { -699, 10, -4 }, { 20724, 10, -4 }, { 20773, 10, -4 }, { -17375, 10, -4 }, { -17453, 10, -4 }, { 1953, 10, -3 }, { 18689, 10, -4 }, { 1666, 10, -3 }, { -5044, 10, -4 }, { -4002, 10, -4 }, { -17887, 10, -4 }, { 15222, 10, -4 }, { 15133, 10, -4 }, { -22514, 10, -4 }, { -22875, 10, -4 }, { -6363, 10, -4 }, { -6666, 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 "00000C1C00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 597654, 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 { "11265709 11 18193561287902434474", "11357001 24 18409167709790289834", "11578080 2 17701806907356080817", "121448 382 18054200186315862061", "12553582 1 18123472941023821166", "12643181 29 17981333288414330998", "12714826 92 18343868827177555786", "12788726 201 18335130990596216626", "13004483 165 18339636870798258987", "13134695 92 17838327837554355951", "13681431 1 17759232294876964857", "13931106 250 18200292390935270334", "14178342 30 18264470846537123674", "15042514 8 18410582790261909995", "15842332 3 17822005373034638802", "17539 30 18411128156281436037", "1813 80 18122628515761223846", "21202864 24 18340221695162673881", "21339142 126 18413392059318671098", "21524375 3 18119526535671539953", "21731228 192 18049442547825613704", "22112679 90 18121246391011437821", "2255824 54 17186438491114015439", "22907989 373 18409449197947392892", "23419403 2 17629457951442731913", "23557571 272 18194098919451082944", "23598288 3 18116455737118069844", "3027735 51 18129931295878505375", "3091708 16 9131314888995986121", "3729539 64 17115814128180403782", "6992083 37 18056779829863310051", "7097593 13 17692819602358484747", "7164475 11 18337110163555943916", "7364860 26 17259060126295992177", "7615 1 17749381560578328424", "81228 2 18336253639154657329", "90316 7 18341617078428932307", "9862522 239 18265332802695303280" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38016, 10, -2 }, { 651, 10, -2 }, { 492, 10, -2 }, { 13, 10, -1 }, { 1268, 10, -2 }, { 167, 10, -2 }, { -1, 10, -2 }, { -373, 10, -2 }, { 51, 10, -2 }, { -686, 10, -2 }, { -106, 10, -2 }, { -17, 10, -2 }, { -8, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 795998, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2158, 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 { 3, 13, 14, 12, 2, 10, 8, 9, 4, 5, 11, 1, 15, 7, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.56", "10 -0.15", "11 -0.15", "12 0.27", "13 0.27", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 0.57", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.14", "40 0.15", "5 -0.14", "6 0.28", "7 0.27", "8 -0.15", "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 { 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 { "4", "1 1 acceptor", "1 2 cation", "6 4 8 10 14 16 18 rings", "6 5 9 11 15 17 19 rings" } } }, count { heavy-atom 19, 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 } } }