PC-Compounds ::= { { id { id cid 21771692 }, 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, 41, 42, 43 }, element { br, o, o, o, o, o, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 15, 16, 17, 17, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 16, 18, 25, 19, 26, 18, 19, 23, 11, 23, 30, 13, 14, 10, 11, 12, 13, 15, 14, 16, 17, 18, 19, 27, 28, 29, 20, 21, 31, 22, 32, 22, 33, 34, 24, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, double, double, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, 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, 40, 41, 42, 43 }, conformers { { x { { -20397, 10, -4 }, { 36571, 10, -4 }, { 2976, 10, -3 }, { 2901, 10, -3 }, { 11273, 10, -4 }, { -12984, 10, -4 }, { -10636, 10, -4 }, { 21714, 10, -4 }, { -5474, 10, -4 }, { 4025, 10, -4 }, { -1395, 10, -4 }, { -19572, 10, -4 }, { 1737, 10, -3 }, { 12194, 10, -4 }, { 93, 10, -4 }, { -27434, 10, -4 }, { -25232, 10, -4 }, { 27937, 10, -4 }, { 17348, 10, -4 }, { -40953, 10, -4 }, { -38752, 10, -4 }, { -46613, 10, -4 }, { -15701, 10, -4 }, { -25499, 10, -4 }, { 47444, 10, -4 }, { 35903, 10, -4 }, { -9332, 10, -4 }, { 746, 10, -3 }, { -816, 10, -4 }, { -14552, 10, -4 }, { -19273, 10, -4 }, { -47248, 10, -4 }, { -4316, 10, -3 }, { -57139, 10, -4 }, { -34233, 10, -4 }, { -20762, 10, -4 }, { -28734, 10, -4 }, { 53385, 10, -4 }, { 5379, 10, -3 }, { 43626, 10, -4 }, { 37344, 10, -4 }, { 29783, 10, -4 }, { 45671, 10, -4 } }, y { { 11952, 10, -4 }, { 19424, 10, -4 }, { -25273, 10, -4 }, { 31485, 10, -4 }, { -32773, 10, -4 }, { -25349, 10, -4 }, { -18302, 10, -4 }, { -734, 10, -4 }, { 533, 10, -3 }, { 15457, 10, -4 }, { -7827, 10, -4 }, { 853, 10, -3 }, { 11933, 10, -4 }, { -1031, 10, -3 }, { 29731, 10, -4 }, { 11639, 10, -4 }, { 843, 10, -3 }, { 21924, 10, -4 }, { -23787, 10, -4 }, { 1465, 10, -3 }, { 11439, 10, -4 }, { 14549, 10, -4 }, { -2613, 10, -3 }, { -36432, 10, -4 }, { 28584, 10, -4 }, { -3814, 10, -3 }, { 30932, 10, -4 }, { 35114, 10, -4 }, { 34775, 10, -4 }, { -19774, 10, -4 }, { 6034, 10, -4 }, { 17096, 10, -4 }, { 11361, 10, -4 }, { 1689, 10, -3 }, { -31417, 10, -4 }, { -42659, 10, -4 }, { -4282, 10, -3 }, { 25284, 10, -4 }, { 28576, 10, -4 }, { 38635, 10, -4 }, { -4058, 10, -3 }, { -45753, 10, -4 }, { -37759, 10, -4 } }, z { { 28008, 10, -4 }, { -10033, 10, -4 }, { -95, 10, -4 }, { 8058, 10, -4 }, { 11389, 10, -4 }, { -1921, 10, -3 }, { 3156, 10, -4 }, { 2783, 10, -4 }, { 465, 10, -4 }, { -273, 10, -4 }, { 2361, 10, -4 }, { -744, 10, -4 }, { 935, 10, -4 }, { 3448, 10, -4 }, { -2301, 10, -4 }, { 10352, 10, -4 }, { -13493, 10, -4 }, { 276, 10, -4 }, { 5444, 10, -4 }, { 8697, 10, -4 }, { -15146, 10, -4 }, { -4052, 10, -4 }, { -7273, 10, -4 }, { -224, 10, -3 }, { -11715, 10, -4 }, { 1202, 10, -4 }, { -7708, 10, -4 }, { -8364, 10, -4 }, { 7375, 10, -4 }, { 12434, 10, -4 }, { -22271, 10, -4 }, { 17216, 10, -4 }, { -25072, 10, -4 }, { -5341, 10, -4 }, { 2022, 10, -4 }, { 5402, 10, -4 }, { -10504, 10, -4 }, { -20277, 10, -4 }, { -2804, 10, -4 }, { -13734, 10, -4 }, { 11768, 10, -4 }, { -3725, 10, -4 }, { -3693, 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 "014C35AC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1096432, 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 { 40597, 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 { "10190108 129 17829642747746324227", "104564 63 18051409866602076039", "1100329 8 18337386046200937658", "11582403 64 16737437267626281749", "12236239 1 17773582825002175209", "12553582 1 17977658706534627979", "12788726 201 17691961983256787840", "13009979 54 17773873095702311987", "13134695 92 17828480271670647619", "13140716 1 18337661010212527456", "13911987 19 17974856059864302550", "14178342 30 18196919170633653704", "14955137 171 17766581061224499203", "16752209 62 17976812413594129648", "16945 1 18263360283145864528", "17980427 26 17024286575563379153", "1813 80 17840592487614960622", "19591789 44 18265341788294465362", "20510252 161 17766559427495588176", "20739085 24 17765162674218742538", "21756936 100 17630916908551532337", "2334 1 18192426587987339040", "23419403 2 17680178237900551361", "23566358 2 18341618169303159479", "25147074 1 18262503914370579330", "283562 15 17907295803385658579", "3027735 51 18122907795914726771", "3178227 256 18193003608375149651", "350125 39 17976265960468141577", "469060 322 17899708048510648979", "59755656 520 17985857975344057369", "81228 2 17618227646702754336" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5017, 10, -1 }, { 736, 10, -2 }, { 499, 10, -2 }, { 156, 10, -2 }, { 61, 10, -2 }, { 356, 10, -2 }, { -61, 10, -2 }, { -354, 10, -2 }, { 143, 10, -2 }, { 468, 10, -2 }, { 46, 10, -2 }, { -133, 10, -2 }, { -39, 10, -2 }, { -153, 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 { 1061029, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2872, 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 { 1, 19, 13, 8, 11, 18, 16, 2, 3, 14, 20, 5, 17, 15, 12, 6, 9, 10, 7, 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 { "29", "1 -0.11", "10 -0.14", "11 0.12", "13 0.4", "14 0.4", "15 0.14", "16 0.11", "17 -0.15", "18 0.63", "19 0.63", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.57", "24 0.06", "25 0.28", "26 0.28", "3 -0.43", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.57", "6 -0.57", "7 -0.55", "8 -0.62" } }, { 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 { 7, 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 1 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "6 12 16 17 20 21 22 rings", "6 8 9 10 11 13 14 rings" } } }, count { heavy-atom 26, 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 4 } } }