PC-Compounds ::= { { id { id cid 25093465 }, 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, 44, 45, 46, 47, 48, 49, 50 }, element { o, o, n, n, n, c, c, c, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 18, 19, 19, 19, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 21, 25, 20, 19, 20, 42, 5, 21, 25, 7, 8, 9, 12, 13, 11, 18, 10, 30, 15, 21, 15, 31, 16, 32, 17, 33, 16, 17, 20, 34, 35, 36, 37, 38, 39, 22, 40, 41, 23, 24, 26, 43, 27, 44, 29, 28, 45, 28, 46, 47, 48, 49, 50 }, order { single, single, double, single, single, single, single, double, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 63444, 10, -4 }, { -40583, 10, -4 }, { -41133, 10, -4 }, { 45127, 10, -4 }, { 56169, 10, -4 }, { 2239, 10, -3 }, { 7924, 10, -4 }, { 29691, 10, -4 }, { 2903, 10, -3 }, { 42971, 10, -4 }, { 43632, 10, -4 }, { 721, 10, -4 }, { 118, 10, -3 }, { -19966, 10, -4 }, { 50272, 10, -4 }, { -13224, 10, -4 }, { -12764, 10, -4 }, { 22924, 10, -4 }, { -55521, 10, -4 }, { -34505, 10, -4 }, { 49847, 10, -4 }, { -6088, 10, -3 }, { -64489, 10, -4 }, { -62255, 10, -4 }, { 66633, 10, -4 }, { -69474, 10, -4 }, { -67236, 10, -4 }, { -70847, 10, -4 }, { 80922, 10, -4 }, { 23298, 10, -4 }, { 49481, 10, -4 }, { 5829, 10, -4 }, { 6643, 10, -4 }, { 6114, 10, -3 }, { -18428, 10, -4 }, { -17828, 10, -4 }, { 16908, 10, -4 }, { 16549, 10, -4 }, { 30168, 10, -4 }, { -60051, 10, -4 }, { -58068, 10, -4 }, { -35822, 10, -4 }, { -63511, 10, -4 }, { -59461, 10, -4 }, { -72293, 10, -4 }, { -68302, 10, -4 }, { -74728, 10, -4 }, { 85984, 10, -4 }, { 85691, 10, -4 }, { 82357, 10, -4 } }, y { { -11768, 10, -4 }, { 18527, 10, -4 }, { 7724, 10, -4 }, { -24597, 10, -4 }, { -32915, 10, -4 }, { 12977, 10, -4 }, { 13115, 10, -4 }, { 24857, 10, -4 }, { 712, 10, -4 }, { 325, 10, -4 }, { 24471, 10, -4 }, { 12921, 10, -4 }, { 13457, 10, -4 }, { 1341, 10, -3 }, { 12205, 10, -4 }, { 1307, 10, -3 }, { 13604, 10, -4 }, { 38188, 10, -4 }, { 6889, 10, -4 }, { 13563, 10, -4 }, { -12355, 10, -4 }, { -5756, 10, -4 }, { -6045, 10, -4 }, { -17214, 10, -4 }, { -24998, 10, -4 }, { -17792, 10, -4 }, { -28961, 10, -4 }, { -29249, 10, -4 }, { -28365, 10, -4 }, { -8541, 10, -4 }, { 33627, 10, -4 }, { 12729, 10, -4 }, { 13608, 10, -4 }, { 12302, 10, -4 }, { 13225, 10, -4 }, { 13825, 10, -4 }, { 39597, 10, -4 }, { 39207, 10, -4 }, { 46404, 10, -4 }, { 15643, 10, -4 }, { 7429, 10, -4 }, { 3103, 10, -4 }, { 281, 10, -3 }, { -17121, 10, -4 }, { -18015, 10, -4 }, { -37885, 10, -4 }, { -38394, 10, -4 }, { -24091, 10, -4 }, { -24467, 10, -4 }, { -39209, 10, -4 } }, z { { 118, 10, -4 }, { -10789, 10, -4 }, { 9721, 10, -4 }, { -464, 10, -4 }, { -453, 10, -4 }, { -76, 10, -4 }, { -335, 10, -4 }, { 306, 10, -4 }, { -22, 10, -3 }, { 2, 10, -3 }, { 544, 10, -4 }, { 11609, 10, -4 }, { -1254, 10, -3 }, { -859, 10, -4 }, { 401, 10, -4 }, { 11348, 10, -4 }, { -12802, 10, -4 }, { 463, 10, -4 }, { 10791, 10, -4 }, { -1138, 10, -4 }, { -122, 10, -4 }, { 4724, 10, -4 }, { -8746, 10, -4 }, { 12559, 10, -4 }, { -111, 10, -4 }, { -14382, 10, -4 }, { 6924, 10, -4 }, { -6547, 10, -4 }, { 54, 10, -4 }, { -518, 10, -4 }, { 842, 10, -4 }, { 21209, 10, -4 }, { -21943, 10, -4 }, { 597, 10, -4 }, { 20878, 10, -4 }, { -22417, 10, -4 }, { -8575, 10, -4 }, { 9305, 10, -4 }, { 789, 10, -4 }, { 599, 10, -3 }, { 21436, 10, -4 }, { 17025, 10, -4 }, { -14966, 10, -4 }, { 23061, 10, -4 }, { -24869, 10, -4 }, { 13022, 10, -4 }, { -10933, 10, -4 }, { -8652, 10, -4 }, { 9095, 10, -4 }, { -153, 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 "017EE55900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 758876, 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 { 30448, 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 { "10571361 74 18127688443141347031", "11135609 99 18413108364424214918", "11393246 34 18335138674819943663", "11497681 19 18407762547268685188", "11621639 148 18342165680273055520", "117089 54 18340775832059916678", "11756154 67 18336831905510199342", "12120059 9 18116972435349590922", "12522641 126 18114753736790782324", "12623949 98 18412272739501816500", "12645989 146 18408326570705564821", "12895837 130 8646478623143135531", "13533116 47 18412547634647067192", "1361 4 18339643472548355067", "13782708 43 18408604773064609529", "13989917 61 18412265034805902990", "14211702 104 18343590624718284191", "14428016 167 18337106770300548354", "15152005 304 18196383528626671526", "15352257 5 18410014334033931319", "15475509 35 18131064965601991962", "15510800 12 18113626715396484371", "16994733 274 9727629488486929398", "17492 89 18411419496888462744", "19958102 18 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18410011026703339634", "5719381 36 18115297882834705746", "636775 8 18267875978604583462", "6691757 9 15697702753661722740", "7495541 125 17846218925291659689", "7970288 3 18194683666416623098", "8863177 126 18335141985944134770", "9555976 147 17631748071118494257" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57012, 10, -2 }, { 2333, 10, -2 }, { 417, 10, -2 }, { 111, 10, -2 }, { 962, 10, -2 }, { 167, 10, -2 }, { -6, 10, -2 }, { 2736, 10, -2 }, { -32, 10, -2 }, { -461, 10, -2 }, { -11, 10, -2 }, { 19, 10, -1 }, { -8, 10, -2 }, { -15, 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 { 1254691, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3095, 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, 16, 22, 26, 7, 17, 21, 18, 12, 23, 19, 28, 14, 31, 3, 20, 8, 25, 11, 27, 4, 5, 29, 24, 10, 9, 15, 30, 13, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.28", "10 0.05", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.14", "19 0.44", "2 -0.57", "20 0.54", "21 0.43", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.3", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.73", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.34", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.34", "8 -0.14", "9 -0.15" } }, { 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 { 6, 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 { "6", "1 2 acceptor", "1 3 donor", "5 1 4 5 21 25 rings", "6 22 23 24 26 27 28 rings", "6 6 8 9 10 11 15 rings", "6 7 12 13 14 16 17 rings" } } }, count { heavy-atom 29, 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 2 } } }