PC-Compounds ::= { { id { id cid 3476986 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22 }, aid2 { 5, 27, 9, 7, 8, 11, 8, 12, 6, 8, 9, 7, 23, 24, 25, 26, 10, 12, 13, 15, 16, 14, 17, 28, 18, 29, 19, 30, 20, 31, 18, 21, 32, 22, 33, 22, 34, 35, 36, 37, 38 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, 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, 35, 36, 37, 38 }, conformers { { x { { 5287, 10, -4 }, { 24201, 10, -4 }, { -17788, 10, -4 }, { 1171, 10, -4 }, { 385, 10, -3 }, { -5109, 10, -4 }, { -1931, 10, -3 }, { -44, 10, -2 }, { 17859, 10, -4 }, { 23823, 10, -4 }, { -28619, 10, -4 }, { 15227, 10, -4 }, { 37678, 10, -4 }, { 20917, 10, -4 }, { -27574, 10, -4 }, { -41252, 10, -4 }, { 43121, 10, -4 }, { 34767, 10, -4 }, { -38576, 10, -4 }, { -52254, 10, -4 }, { 57896, 10, -4 }, { -50916, 10, -4 }, { -3501, 10, -4 }, { -3604, 10, -4 }, { -2635, 10, -3 }, { -22517, 10, -4 }, { 7332, 10, -4 }, { 44214, 10, -4 }, { 14558, 10, -4 }, { -18296, 10, -4 }, { -42654, 10, -4 }, { 38906, 10, -4 }, { -37563, 10, -4 }, { -61861, 10, -4 }, { 61017, 10, -4 }, { 61046, 10, -4 }, { 63187, 10, -4 }, { -59486, 10, -4 } }, y { { 19874, 10, -4 }, { 25025, 10, -4 }, { 7827, 10, -4 }, { -7433, 10, -4 }, { 16959, 10, -4 }, { 27105, 10, -4 }, { 22396, 10, -4 }, { 4252, 10, -4 }, { 15707, 10, -4 }, { 2326, 10, -4 }, { -614, 10, -4 }, { -8472, 10, -4 }, { 634, 10, -4 }, { -21092, 10, -4 }, { -13839, 10, -4 }, { 3579, 10, -4 }, { -12015, 10, -4 }, { -22852, 10, -4 }, { -22414, 10, -4 }, { -4995, 10, -4 }, { -13967, 10, -4 }, { -17991, 10, -4 }, { 374, 10, -2 }, { 26735, 10, -4 }, { 25379, 10, -4 }, { 26572, 10, -4 }, { 29338, 10, -4 }, { 9086, 10, -4 }, { -29704, 10, -4 }, { -17625, 10, -4 }, { 13607, 10, -4 }, { -32771, 10, -4 }, { -32506, 10, -4 }, { -1562, 10, -4 }, { -16049, 10, -4 }, { -22304, 10, -4 }, { -5057, 10, -4 }, { -24661, 10, -4 } }, z { { -15879, 10, -4 }, { 7985, 10, -4 }, { 543, 10, -4 }, { -1029, 10, -4 }, { -2073, 10, -4 }, { 4948, 10, -4 }, { 1534, 10, -4 }, { -768, 10, -4 }, { 3221, 10, -4 }, { 1447, 10, -4 }, { 651, 10, -4 }, { -1154, 10, -4 }, { 2062, 10, -4 }, { -3222, 10, -4 }, { 554, 10, -3 }, { -4113, 10, -4 }, { -5, 10, -3 }, { -2721, 10, -4 }, { 5659, 10, -4 }, { -3993, 10, -4 }, { 517, 10, -4 }, { 893, 10, -4 }, { 1598, 10, -4 }, { 15811, 10, -4 }, { 9379, 10, -4 }, { -8079, 10, -4 }, { -16777, 10, -4 }, { 4061, 10, -4 }, { -514, 10, -3 }, { 9722, 10, -4 }, { -808, 10, -3 }, { -4344, 10, -4 }, { 9546, 10, -4 }, { -7719, 10, -4 }, { 10799, 10, -4 }, { -5852, 10, -4 }, { -3032, 10, -4 }, { 1001, 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 "00350DFA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 753738, 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 { 40718, 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 { "10616163 171 18340489937339954918", "10967382 1 18267867374565835234", "11135609 12 17896617252526347003", "11806522 49 18409730647048544150", "11963148 33 17614281491055688659", "12506688 2 18412547643199695137", "12553582 1 18267048118434571883", "12596602 18 15769763684857934443", "13140716 1 18412273830724105161", "13402501 40 18409449189057141034", "13533116 47 18200594821553017611", "13544653 18 18409453600267498731", "13583140 156 14117230590722318131", "138480 1 18339643455015194545", "13862211 1 18411133615602107002", "14787075 74 18334583434448889114", "14790565 3 17401208266390101460", "14863182 85 18192720170250192284", "14866123 147 17980202981210516147", "15196674 1 18410292540503268697", "15352361 1 18410856551234828627", "15475509 84 17845671269595337497", "15927050 60 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"463206 1 18268429212619333183", "465052 167 18272656770023489782", "5104073 3 18343018874086541840", "5283173 99 18115579345189660653", "6443956 14 18409449219311387349", "8863177 126 17824841159478377811", "9709674 26 18341615854579556703" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43105, 10, -2 }, { 1044, 10, -2 }, { 301, 10, -2 }, { 79, 10, -2 }, { 136, 10, -2 }, { 91, 10, -2 }, { 1, 10, -1 }, { -79, 10, -1 }, { -7, 10, -2 }, { -18, 10, -2 }, { -22, 10, -2 }, { 5, 10, -2 }, { 18, 10, -2 }, { 58, 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 { 964293, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2283, 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 { 2, 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 { "30", "1 -0.68", "10 0.09", "11 0.1", "12 0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.14", "22 -0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "4 -0.63", "5 0.4", "7 0.37", "8 0.44", "9 0.42" } }, { 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 { 16, 10, -1 } }, { 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 acceptor", "1 1 donor", "1 2 acceptor", "3 3 4 8 cation", "5 3 5 6 7 8 rings", "6 10 12 13 14 17 18 rings", "6 11 15 16 19 20 22 rings", "6 4 5 8 9 10 12 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 } } }