PC-Compounds ::= { { id { id cid 17957919 }, 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 { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 24, 12, 24, 37, 24, 25, 38, 25, 8, 9, 13, 10, 12, 11, 14, 11, 15, 16, 17, 26, 18, 27, 28, 29, 30, 19, 20, 18, 31, 32, 21, 33, 22, 34, 23, 35, 23, 36, 25 }, order { single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -3319, 10, -3 }, { 4032, 10, -4 }, { -37226, 10, -4 }, { -17433, 10, -4 }, { 52966, 10, -4 }, { 64512, 10, -4 }, { -19237, 10, -4 }, { -9094, 10, -4 }, { -29523, 10, -4 }, { -12865, 10, -4 }, { -25747, 10, -4 }, { 3202, 10, -4 }, { -19809, 10, -4 }, { -41083, 10, -4 }, { -4956, 10, -4 }, { 16405, 10, -4 }, { -30725, 10, -4 }, { -41659, 10, -4 }, { 17316, 10, -4 }, { 27795, 10, -4 }, { 29616, 10, -4 }, { 40095, 10, -4 }, { 41006, 10, -4 }, { -28231, 10, -4 }, { 5383, 10, -3 }, { -11373, 10, -4 }, { -49321, 10, -4 }, { 1997, 10, -4 }, { 848, 10, -4 }, { -114, 10, -2 }, { -31616, 10, -4 }, { -50361, 10, -4 }, { 8634, 10, -4 }, { 27303, 10, -4 }, { 29882, 10, -4 }, { 48848, 10, -4 }, { -34038, 10, -4 }, { 61664, 10, -4 } }, y { { -18495, 10, -4 }, { 24403, 10, -4 }, { -40074, 10, -4 }, { -31615, 10, -4 }, { -13027, 10, -4 }, { -5419, 10, -4 }, { 13583, 10, -4 }, { 7678, 10, -4 }, { 4335, 10, -4 }, { -5224, 10, -4 }, { -7345, 10, -4 }, { 14153, 10, -4 }, { 26523, 10, -4 }, { 8486, 10, -4 }, { -15115, 10, -4 }, { 8761, 10, -4 }, { 30386, 10, -4 }, { 20972, 10, -4 }, { 1817, 10, -4 }, { 10679, 10, -4 }, { -3211, 10, -4 }, { 5651, 10, -4 }, { -1294, 10, -4 }, { -30081, 10, -4 }, { -6529, 10, -4 }, { 33127, 10, -4 }, { 1573, 10, -4 }, { -20414, 10, -4 }, { -10305, 10, -4 }, { -22529, 10, -4 }, { 40322, 10, -4 }, { 24333, 10, -4 }, { 29, 10, -3 }, { 15992, 10, -4 }, { -8531, 10, -4 }, { 7236, 10, -4 }, { -48586, 10, -4 }, { -16523, 10, -4 } }, z { { 4753, 10, -4 }, { 1722, 10, -3 }, { 1149, 10, -4 }, { -621, 10, -3 }, { -19235, 10, -4 }, { -1194, 10, -4 }, { -57, 10, -3 }, { 6623, 10, -4 }, { -2086, 10, -4 }, { 9673, 10, -4 }, { 4187, 10, -4 }, { 10158, 10, -4 }, { -5754, 10, -4 }, { -9312, 10, -4 }, { 17295, 10, -4 }, { 5603, 10, -4 }, { -12554, 10, -4 }, { -14331, 10, -4 }, { -646, 10, -3 }, { 13425, 10, -4 }, { -10702, 10, -4 }, { 9183, 10, -4 }, { -2879, 10, -4 }, { -681, 10, -4 }, { -7303, 10, -4 }, { -4172, 10, -4 }, { -10722, 10, -4 }, { 10711, 10, -4 }, { 25239, 10, -4 }, { 2213, 10, -3 }, { -16773, 10, -4 }, { -19864, 10, -4 }, { -12812, 10, -4 }, { 22892, 10, -4 }, { -2017, 10, -3 }, { 15428, 10, -4 }, { -254, 10, -3 }, { -22124, 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 "0112041F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 746968, 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 { 56038, 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 18263928727122872613", "105312 117 18115864110000414069", "107951 10 17749396906048532763", "10803635 8 18335137540700469254", "11582403 64 16329830680295008897", "11796584 16 18337670807455299202", "11809386 21 18187641427373740314", "12236239 1 16515685503088155880", "12293681 160 17914042097823679601", "12403259 226 18197214956393609978", "12623949 98 17626118798763957495", "12714826 92 18336554888366351785", "13257819 37 18115013105760535957", "13583140 156 18202278109193373390", "13690498 29 18336272348338205702", "14713325 29 18041291976067309465", "15163728 17 17391060444555245397", "15463212 79 17749384836847350896", "16752209 62 18113612425913462394", "17870717 6 18339652144023619724", "1813 80 17974855283144777291", "19141452 34 18128542750843512995", "19958102 18 18191865617892541998", "200 152 16415190136077668304", "20511986 3 17823121368662416322", "20693207 138 18272377515882260016", "21033650 10 18113903749582589440", "21065201 7 18409158939862528594", "21344244 181 18057298744012827391", "21756936 100 16153718578658901920", "21781051 124 18114464475212131585", "22122407 14 14707782679895141445", "22393880 68 18409444783037542562", "2260408 40 17402359429837470555", "22620623 9 18335699468356728635", "22849339 104 18409173194653606431", "23557571 272 18191857027779023833", "23559900 14 18341606015236879624", "4015057 19 17703774938390680328", "44062 13 18409729564732954102", "508706 21 18411980264866440999", "5283173 99 18408600349533611992", "59755656 520 18269281158137232609", "7399639 24 17479437385019387345", "9709674 26 18270951448847678777" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47429, 10, -2 }, { 106, 10, -1 }, { 35, 10, -1 }, { 149, 10, -2 }, { 1472, 10, -2 }, { 251, 10, -2 }, { -7, 10, -2 }, { 158, 10, -2 }, { 482, 10, -2 }, { -626, 10, -2 }, { 42, 10, -2 }, { 73, 10, -2 }, { -29, 10, -2 }, { 202, 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 { 1050424, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 252, 10, 0 } } } } }, 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, 12, 14, 16, 17, 13, 3, 11, 9, 19, 7, 18, 5, 10, 2, 15, 6, 8, 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 { "35", "1 -0.21", "10 -0.18", "11 0.06", "12 0.57", "13 -0.18", "14 -0.11", "15 0.18", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.09", "24 0.87", "25 0.63", "26 0.15", "27 0.15", "3 -0.65", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "38 0.5", "4 -0.57", "5 -0.65", "6 -0.57", "7 0.33", "8 -0.24", "9 -0.2" } }, { 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 { 5, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "3 3 4 24 anion", "3 5 6 25 anion", "5 7 8 9 10 11 rings", "6 16 19 20 21 22 23 rings", "6 7 9 13 14 17 18 rings" } } }, count { heavy-atom 25, 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 } } }