PC-Compounds ::= { { id { id cid 66203832 }, 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 }, element { s, o, o, n, n, 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, 5, 6, 6, 6, 7, 7, 8, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 10, 14, 7, 11, 8, 12, 10, 15, 19, 31, 32, 9, 10, 13, 8, 9, 16, 21, 12, 22, 23, 24, 25, 16, 26, 15, 17, 18, 27, 19, 28, 20, 29, 20, 30 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -15199, 10, -4 }, { 3845, 10, -3 }, { 50072, 10, -4 }, { -11887, 10, -4 }, { -66243, 10, -4 }, { 8819, 10, -4 }, { 30907, 10, -4 }, { 3654, 10, -3 }, { 17039, 10, -4 }, { -5524, 10, -4 }, { 52061, 10, -4 }, { 57275, 10, -4 }, { 14448, 10, -4 }, { -29348, 10, -4 }, { -25562, 10, -4 }, { 28314, 10, -4 }, { -42826, 10, -4 }, { -35645, 10, -4 }, { -52606, 10, -4 }, { -49084, 10, -4 }, { 12806, 10, -4 }, { 57904, 10, -4 }, { 52628, 10, -4 }, { 67839, 10, -4 }, { 56317, 10, -4 }, { 8616, 10, -4 }, { 32624, 10, -4 }, { -45539, 10, -4 }, { -33004, 10, -4 }, { -56735, 10, -4 }, { -73391, 10, -4 }, { -68862, 10, -4 } }, y { { -16122, 10, -4 }, { 17097, 10, -4 }, { -9023, 10, -4 }, { 9043, 10, -4 }, { -3736, 10, -4 }, { -3829, 10, -4 }, { 5786, 10, -4 }, { -6856, 10, -4 }, { 7281, 10, -4 }, { -2297, 10, -4 }, { 15074, 10, -4 }, { 2031, 10, -4 }, { -16409, 10, -4 }, { -6343, 10, -4 }, { 6888, 10, -4 }, { -17937, 10, -4 }, { -10107, 10, -4 }, { 16678, 10, -4 }, { -223, 10, -4 }, { 13001, 10, -4 }, { 17164, 10, -4 }, { 23502, 10, -4 }, { 15203, 10, -4 }, { 723, 10, -4 }, { 1733, 10, -4 }, { -25378, 10, -4 }, { -27771, 10, -4 }, { -2045, 10, -3 }, { 27038, 10, -4 }, { 20656, 10, -4 }, { 335, 10, -3 }, { -13338, 10, -4 } }, z { { 2367, 10, -4 }, { 2641, 10, -4 }, { -1062, 10, -4 }, { -221, 10, -3 }, { 2042, 10, -4 }, { -674, 10, -4 }, { 918, 10, -4 }, { -989, 10, -4 }, { 1227, 10, -4 }, { -431, 10, -4 }, { -1252, 10, -4 }, { 4458, 10, -4 }, { -285, 10, -3 }, { 1153, 10, -4 }, { -1325, 10, -4 }, { -3026, 10, -4 }, { 231, 10, -3 }, { -2682, 10, -4 }, { 923, 10, -4 }, { -154, 10, -3 }, { 2884, 10, -4 }, { 2571, 10, -4 }, { -12208, 10, -4 }, { 1917, 10, -4 }, { 15383, 10, -4 }, { -4704, 10, -4 }, { -4698, 10, -4 }, { 4236, 10, -4 }, { -4609, 10, -4 }, { -2611, 10, -4 }, { 1054, 10, -4 }, { 3834, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03F230B800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 692943, 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 { 45785, 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 { "10 15 18335414716868929008", "10411042 1 17908425758776350582", "10595046 47 18341893000286982263", "11287383 113 18409730664033202114", "11595378 159 16951114093366570892", "12107183 9 17619349805682169329", "12236239 1 17203610371727423075", "12403259 415 18334007272522139269", "12596602 18 16298672779773748105", "12730499 353 18412270531894296666", "12916748 109 18408888421041512425", "13073987 5 18335421210505792579", "13402501 40 18409728465047233521", "13533116 47 13829861171172525548", "14251732 16 18409450327697721499", "14251764 18 18187358840622290274", "14341114 176 18409453582850369577", "14528608 73 18342738541713354660", "15196674 1 18410573976561516558", "15375358 24 18408888433863364154", "15961568 22 17822296820593790676", "17834072 33 18272367581264071975", "17844677 252 18411707551749477661", "1813 80 16732987504901718406", "19489759 90 16515401855306016205", "200 152 17917709089434450267", "20645477 56 18407758149126903333", "20645477 70 18130229259608893214", "21033648 29 18338220618555350393", "21267235 1 18411708659776972686", "21315763 129 18408321068757480572", "23402539 116 18409442613846839199", "23402655 69 18201717336260733278", "23557571 272 17603584088887724837", "23559900 14 18412259570873792464", "239999 70 18271813376418479774", "245318 6 16954521695140486316", "2916195 48 18334010584147457617", "3004659 81 18335140865490511426", "335352 9 18411983560129405358", "34797466 226 17846506949433600516", "351380 180 18409448085265727066", "3545911 37 18411702092671490420", "4073 2 18041003985425056194", "4214541 1 18410011014039886349", "42630746 31 18272371962679502574", "42788 4 18410573980861758593", "4325135 7 18343298189311711679", "4340502 62 17530965782616840074", "474 4 17894917368689565604", "5104073 3 18262242106091367651", "542803 24 18410855464423142084", "59682541 35 18262244430043201609", "59755656 215 18411706457086562582", "59755656 520 17603863424871053866", "7495541 125 17560795588833563907", "77779 3 18411419484103033967", "8272917 22 18201442433043304966", "9709674 26 18411144623170874007" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39374, 10, -2 }, { 1421, 10, -2 }, { 178, 10, -2 }, { 65, 10, -2 }, { 263, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { -286, 10, -2 }, { 85, 10, -2 }, { -5, 10, -1 }, { -8, 10, -2 }, { -4, 10, -2 }, { 2, 10, -2 }, { 49, 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 { 873495, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2122, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 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 { "28", "1 -0.08", "10 0.33", "11 0.28", "12 0.28", "13 -0.15", "14 0.04", "15 0.23", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.36", "20 -0.15", "21 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.4", "32 0.4", "4 -0.57", "5 -0.9", "6 0.05", "7 0.08", "8 0.08", "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 { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "5 1 4 10 14 15 rings", "6 14 15 17 18 19 20 rings", "6 2 3 7 8 11 12 rings", "6 6 7 8 9 13 16 rings" } } }, count { heavy-atom 20, 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 1 } } }