PC-Compounds ::= { { id { id cid 97788 }, 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, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19 }, aid2 { 5, 9, 20, 40, 4, 6, 7, 8, 5, 21, 22, 10, 11, 9, 12, 13, 14, 23, 24, 25, 15, 26, 27, 28, 29, 30, 31, 16, 32, 18, 33, 19, 34, 17, 35, 17, 36, 37, 20, 38, 20, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 7, below 8, 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, 39, 40 }, conformers { { x { { 22342, 10, -4 }, { -50006, 10, -4 }, { 1654, 10, -4 }, { 5512, 10, -4 }, { 1107, 10, -3 }, { 12997, 10, -4 }, { -12396, 10, -4 }, { 112, 10, -3 }, { 22248, 10, -4 }, { 798, 10, -4 }, { 16399, 10, -4 }, { 14483, 10, -4 }, { -13885, 10, -4 }, { -23402, 10, -4 }, { 32636, 10, -4 }, { 24803, 10, -4 }, { 33901, 10, -4 }, { -26555, 10, -4 }, { -36071, 10, -4 }, { -37649, 10, -4 }, { 13462, 10, -4 }, { -2779, 10, -4 }, { -5137, 10, -4 }, { 11107, 10, -4 }, { -3011, 10, -4 }, { -1568, 10, -4 }, { 4838, 10, -4 }, { -8445, 10, -4 }, { 8447, 10, -4 }, { 20966, 10, -4 }, { 24289, 10, -4 }, { 7494, 10, -4 }, { -563, 10, -3 }, { -22476, 10, -4 }, { 39814, 10, -4 }, { 257, 10, -2 }, { 41958, 10, -4 }, { -2765, 10, -3 }, { -44676, 10, -4 }, { -49238, 10, -4 } }, y { { -13298, 10, -4 }, { 7584, 10, -4 }, { -1746, 10, -4 }, { -16786, 10, -4 }, { -21212, 10, -4 }, { 6179, 10, -4 }, { 788, 10, -4 }, { 1839, 10, -4 }, { -4, 10, -4 }, { -21142, 10, -4 }, { -35587, 10, -4 }, { 20009, 10, -4 }, { 9712, 10, -4 }, { -5877, 10, -4 }, { 7399, 10, -4 }, { 2735, 10, -3 }, { 21031, 10, -4 }, { 12001, 10, -4 }, { -3588, 10, -4 }, { 5351, 10, -4 }, { -18558, 10, -4 }, { -23319, 10, -4 }, { -5176, 10, -4 }, { 1547, 10, -4 }, { 11846, 10, -4 }, { -11025, 10, -4 }, { -26174, 10, -4 }, { -2626, 10, -3 }, { -42586, 10, -4 }, { -39041, 10, -4 }, { -36096, 10, -4 }, { 25315, 10, -4 }, { 14996, 10, -4 }, { -12879, 10, -4 }, { 2529, 10, -4 }, { 3799, 10, -3 }, { 26691, 10, -4 }, { 1895, 10, -3 }, { -8798, 10, -4 }, { 1404, 10, -3 } }, z { { -7275, 10, -4 }, { -10768, 10, -4 }, { 11138, 10, -4 }, { 10316, 10, -4 }, { -3329, 10, -4 }, { 452, 10, -3 }, { 5177, 10, -4 }, { 26292, 10, -4 }, { -4045, 10, -4 }, { -14708, 10, -4 }, { -1896, 10, -4 }, { 6898, 10, -4 }, { -5376, 10, -4 }, { 10439, 10, -4 }, { -9862, 10, -4 }, { 1021, 10, -4 }, { -7354, 10, -4 }, { -10742, 10, -4 }, { 5072, 10, -4 }, { -5518, 10, -4 }, { 17733, 10, -4 }, { 13288, 10, -4 }, { 31936, 10, -4 }, { 30828, 10, -4 }, { 28028, 10, -4 }, { -18063, 10, -4 }, { -23579, 10, -4 }, { -11847, 10, -4 }, { 879, 10, -4 }, { -11245, 10, -4 }, { 57, 10, -2 }, { 13316, 10, -4 }, { -9989, 10, -4 }, { 18683, 10, -4 }, { -16423, 10, -4 }, { 3, 10, -1 }, { -11929, 10, -4 }, { -19026, 10, -4 }, { 9181, 10, -4 }, { -18002, 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 "00017DFC00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 782934, 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 { 30473, 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 { "10498660 4 17749102310105027181", "10764073 3 16967675895566788064", "10863032 1 18336551611090065718", "10871710 139 16170902124192593580", "10948715 1 18188492509376034316", "116883 192 17405990656586076300", "12553582 1 17691709795504339106", "12592029 89 18410298020918708762", "12730499 353 18408892854022632067", "13004483 165 17399219864014705266", "13009979 54 17272018557787229819", "13134695 92 18192420879844174342", "13149001 5 17343787272609431720", "13464514 151 18189059689793432660", "13681431 1 18126567803993759334", "13911987 19 18120122536205803022", "14614273 12 17479751854271806304", "14817 1 7994369352923496210", "14863182 85 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"495365 180 18341597240191451601", "5262128 65 18052823550644835703", "53917941 68 17983567795997929452", "543358 83 18198348351482815317", "633830 44 17772780313966983465", "7364860 26 18337103467158629746", "81228 2 17188683681131365898", "8272917 22 18201165347665244637" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39985, 10, -2 }, { 606, 10, -2 }, { 298, 10, -2 }, { 156, 10, -2 }, { 571, 10, -2 }, { 184, 10, -2 }, { 72, 10, -2 }, { -343, 10, -2 }, { -242, 10, -2 }, { -288, 10, -2 }, { -6, 10, -1 }, { 27, 10, -2 }, { 6, 10, -2 }, { 53, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 871647, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2174, 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 "2012.02.08" }, value ivec { 3, 2, 1, 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 { "25", "1 -0.36", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.08", "3 0.29", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.45", "5 0.28", "6 -0.14", "7 -0.14", "9 0.08" } }, { 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 { 18, 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 { "6", "1 1 acceptor", "1 2 donor", "3 5 10 11 hydrophobe", "6 1 3 4 5 6 9 rings", "6 6 9 12 15 16 17 rings", "6 7 13 14 18 19 20 rings" } } }, count { heavy-atom 20, 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 2 } } }