PC-Compounds ::= { { id { id cid 145937 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 16, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27 }, aid2 { 10, 13, 11, 14, 12, 22, 15, 33, 16, 34, 18, 36, 20, 37, 25, 38, 26, 39, 11, 12, 15, 16, 14, 18, 19, 17, 17, 28, 21, 20, 29, 21, 30, 23, 24, 26, 31, 25, 32, 27, 27, 35 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 4028, 10, -4 }, { 24955, 10, -4 }, { -19873, 10, -4 }, { 20543, 10, -4 }, { -23858, 10, -4 }, { 8435, 10, -4 }, { 52876, 10, -4 }, { -33187, 10, -4 }, { -33872, 10, -4 }, { 2466, 10, -4 }, { 1269, 10, -3 }, { -985, 10, -3 }, { 16293, 10, -4 }, { 26516, 10, -4 }, { 10662, 10, -4 }, { -11894, 10, -4 }, { -1655, 10, -4 }, { 18322, 10, -4 }, { 38831, 10, -4 }, { 40876, 10, -4 }, { 30639, 10, -4 }, { -24444, 10, -4 }, { -26847, 10, -4 }, { -26501, 10, -4 }, { -31109, 10, -4 }, { -31457, 10, -4 }, { -33586, 10, -4 }, { -3287, 10, -4 }, { 46765, 10, -4 }, { 32273, 10, -4 }, { -25423, 10, -4 }, { -24525, 10, -4 }, { 17295, 10, -4 }, { -23455, 10, -4 }, { -37174, 10, -4 }, { 684, 10, -4 }, { 5877, 10, -3 }, { -30952, 10, -4 }, { -36996, 10, -4 } }, y { { -2151, 10, -4 }, { 13925, 10, -4 }, { 9355, 10, -4 }, { 40566, 10, -4 }, { 36406, 10, -4 }, { -28795, 10, -4 }, { -24504, 10, -4 }, { -36353, 10, -4 }, { -8305, 10, -4 }, { 11283, 10, -4 }, { 19136, 10, -4 }, { 17004, 10, -4 }, { -7363, 10, -4 }, { 49, 10, -3 }, { 32761, 10, -4 }, { 30634, 10, -4 }, { 38499, 10, -4 }, { -20988, 10, -4 }, { -5232, 10, -4 }, { -18861, 10, -4 }, { -26726, 10, -4 }, { -1252, 10, -4 }, { 676, 10, -4 }, { -1352, 10, -3 }, { -24211, 10, -4 }, { -10014, 10, -4 }, { -22459, 10, -4 }, { 49119, 10, -4 }, { 939, 10, -4 }, { -37344, 10, -4 }, { 10333, 10, -4 }, { -14774, 10, -4 }, { 497, 10, -2 }, { 45879, 10, -4 }, { -30835, 10, -4 }, { -2317, 10, -3 }, { -17634, 10, -4 }, { -35764, 10, -4 }, { -1672, 10, -3 } }, z { { 6673, 10, -4 }, { -4189, 10, -4 }, { 12718, 10, -4 }, { -8287, 10, -4 }, { 8407, 10, -4 }, { 1076, 10, -3 }, { -5973, 10, -4 }, { 9256, 10, -4 }, { -29362, 10, -4 }, { 4374, 10, -4 }, { -931, 10, -4 }, { 754, 10, -3 }, { 3415, 10, -4 }, { -1891, 10, -4 }, { -3102, 10, -4 }, { 5372, 10, -4 }, { 62, 10, -4 }, { 5589, 10, -4 }, { -506, 10, -3 }, { -2893, 10, -4 }, { 2425, 10, -4 }, { 5094, 10, -4 }, { -8394, 10, -4 }, { 11152, 10, -4 }, { 3469, 10, -4 }, { -16076, 10, -4 }, { -10146, 10, -4 }, { -1615, 10, -4 }, { -9197, 10, -4 }, { 4096, 10, -4 }, { -13161, 10, -4 }, { 21761, 10, -4 }, { -9072, 10, -4 }, { 6239, 10, -4 }, { -16076, 10, -4 }, { 12452, 10, -4 }, { -9532, 10, -4 }, { 18704, 10, -4 }, { -33107, 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 "00023A1100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 874835, 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 { 66058, 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 17252877559739420965", "10871710 139 18050848819166166423", "1100329 8 18337964406560112881", "11014199 57 18411427223413003658", "11115154 58 17772436137780895733", "12107183 9 18269579242195621731", "12403259 327 14476976574883916575", "12553582 1 18337386041726447059", "12788726 201 18053087433472204195", "13140716 1 18341059600364222633", "13583140 156 13973675071403293958", "13642711 20 17763198225276805046", "138480 1 15166296285555121170", "13911987 19 17542234900496820997", "14790565 3 17546175099552735656", "15131766 46 15868912103575492110", "15274700 242 17825668846467029858", "19591789 44 16681200842177815210", "19930381 70 17977391864695935915", "20028762 73 17911803475581587657", "21634736 98 18341054128749843518", "23114952 82 18045485663639340653", "23559900 14 18337944696606739465", "23728640 28 18052823546339208625", "238 59 17617908750023991159", "34934 24 17829337882456424720", "4280585 95 18336812118627339594", "46194498 28 17678166312316056183", "57527452 28 16126935600861076749", "6287921 2 17608094487854370351", "6438718 38 17914047599517834559", "6669772 16 17692262146190442676", "70251023 43 18341885346787552055", "81228 2 18195505027161067393" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50282, 10, -2 }, { 72, 10, -1 }, { 533, 10, -2 }, { 134, 10, -2 }, { 366, 10, -2 }, { 379, 10, -2 }, { -73, 10, -2 }, { -732, 10, -2 }, { -212, 10, -2 }, { -2, 10, -2 }, { 55, 10, -2 }, { -157, 10, -2 }, { -46, 10, -2 }, { -76, 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 { 114207, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2597, 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 { 2, 9, 1, 4, 7, 3, 8, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.17", "10 0.08", "11 0.08", "12 0.08", "13 0.08", "14 0.08", "15 0.08", "16 0.08", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.17", "20 0.08", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 -0.15", "28 0.15", "29 0.15", "3 -0.17", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "34 0.45", "35 0.15", "36 0.45", "37 0.45", "38 0.45", "39 0.45", "4 -0.53", "5 -0.53", "6 -0.53", "7 -0.53", "8 -0.53", "9 -0.53" } }, { 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 { 24, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 donor", "6 1 2 10 11 13 14 rings", "6 10 11 12 15 16 17 rings", "6 13 14 18 19 20 21 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 405 } } }