PC-Compounds ::= { { id { id cid 56477927 }, 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 }, element { s, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 14, 15, 15, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27 }, aid2 { 16, 17, 27, 27, 13, 27, 18, 28, 16, 18, 34, 12, 16, 20, 28, 39, 28, 41, 42, 12, 13, 15, 17, 19, 18, 21, 22, 23, 29, 30, 26, 31, 24, 25, 24, 32, 25, 33, 26, 35, 36, 37, 38, 40 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 9889, 10, -4 }, { 38874, 10, -4 }, { 48015, 10, -4 }, { 39193, 10, -4 }, { -6271, 10, -4 }, { -76147, 10, -4 }, { -6593, 10, -4 }, { 1694, 10, -3 }, { -68599, 10, -4 }, { -91053, 10, -4 }, { 41365, 10, -4 }, { 28393, 10, -4 }, { 46386, 10, -4 }, { -27091, 10, -4 }, { 48948, 10, -4 }, { 6583, 10, -4 }, { 26576, 10, -4 }, { -12346, 10, -4 }, { 58991, 10, -4 }, { -5476, 10, -3 }, { -35059, 10, -4 }, { -32957, 10, -4 }, { 61555, 10, -4 }, { -48892, 10, -4 }, { -46792, 10, -4 }, { 66577, 10, -4 }, { 46492, 10, -4 }, { -78217, 10, -4 }, { 4521, 10, -3 }, { 33926, 10, -4 }, { 6318, 10, -3 }, { -30937, 10, -4 }, { -26926, 10, -4 }, { -12699, 10, -4 }, { 67449, 10, -4 }, { -54413, 10, -4 }, { -5123, 10, -3 }, { 76362, 10, -4 }, { -72178, 10, -4 }, { 5615, 10, -3 }, { -928, 10, -2 }, { -99111, 10, -4 } }, y { { -23376, 10, -4 }, { 28755, 10, -4 }, { 3382, 10, -3 }, { 13181, 10, -4 }, { 7629, 10, -4 }, { -13262, 10, -4 }, { -8341, 10, -4 }, { -705, 10, -3 }, { 7365, 10, -4 }, { 3378, 10, -4 }, { -9973, 10, -4 }, { -13094, 10, -4 }, { 303, 10, -3 }, { 2577, 10, -4 }, { -20155, 10, -4 }, { -11706, 10, -4 }, { -22229, 10, -4 }, { 876, 10, -4 }, { 5851, 10, -4 }, { 5772, 10, -4 }, { -7852, 10, -4 }, { 14604, 10, -4 }, { -17334, 10, -4 }, { -6254, 10, -4 }, { 16202, 10, -4 }, { -4332, 10, -4 }, { 23784, 10, -4 }, { -1864, 10, -4 }, { -30353, 10, -4 }, { -28128, 10, -4 }, { 15868, 10, -4 }, { -17488, 10, -4 }, { 22872, 10, -4 }, { -13042, 10, -4 }, { -25256, 10, -4 }, { -14791, 10, -4 }, { 25631, 10, -4 }, { -2129, 10, -4 }, { 16386, 10, -4 }, { 20863, 10, -4 }, { 12785, 10, -4 }, { -2085, 10, -4 } }, z { { -17405, 10, -4 }, { -20293, 10, -4 }, { -1222, 10, -4 }, { -4178, 10, -4 }, { 13702, 10, -4 }, { -6217, 10, -4 }, { -3636, 10, -4 }, { 1355, 10, -4 }, { 2299, 10, -4 }, { -1424, 10, -4 }, { 1921, 10, -4 }, { -3448, 10, -4 }, { 141, 10, -3 }, { 4637, 10, -4 }, { 7697, 10, -4 }, { -5267, 10, -4 }, { -13619, 10, -4 }, { 5463, 10, -4 }, { 6674, 10, -4 }, { 3067, 10, -4 }, { -86, 10, -4 }, { 8576, 10, -4 }, { 12961, 10, -4 }, { -873, 10, -4 }, { 7792, 10, -4 }, { 1245, 10, -3 }, { -10208, 10, -4 }, { -213, 10, -3 }, { 8257, 10, -4 }, { -18924, 10, -4 }, { 6775, 10, -4 }, { -2929, 10, -4 }, { 12235, 10, -4 }, { -1025, 10, -3 }, { 17485, 10, -4 }, { -455, 10, -3 }, { 10887, 10, -4 }, { 16616, 10, -4 }, { 5342, 10, -4 }, { -14481, 10, -4 }, { 1946, 10, -4 }, { -4278, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035DC8E700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 832451, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45721, 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 18201995525677685546", "10162869 55 18336255821093015055", "11719270 70 18131068212344774342", "11724838 91 18342453738374606530", "12107698 1 18113897126991133368", "12166972 35 18271527495063247160", "12516196 113 17346596349072692003", "13533116 47 17531525369785013586", "13914758 101 17095519544591741741", "14400156 96 17677051364940101068", "14429380 56 18335411387968470853", "14461889 52 18130786750596025715", "15131766 46 17825393139584061492", "15183329 4 18342747325053941345", "15348495 7 17604158106903185666", "15419008 47 16732695039146168541", "20157964 124 18408042905437717602", "21033648 29 16443334390990013860", "21049683 271 17775280591251710185", "21304303 94 11887957644803720164", "21315763 129 18335702680802816548", "21315763 28 18335419037315598731", "21315764 268 18187080624671513933", "21344244 181 15123520202625785300", "21344244 78 18265034870411457608", "22149856 69 17417265255762082251", "23522609 53 17559702614969283681", "23559900 14 17629209216590625703", "23569917 315 17917717855469139766", "249057 25 18411708655587903657", "3004659 81 18341899558934041586", "3044373 193 17530972418441396165", "34797466 226 14908177564348825849", "397830 11 17241342398384037961", "4325135 7 18272931613807812143", "59682541 35 17846489353295844115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 528, 10, 0 }, { 2263, 10, -2 }, { 261, 10, -2 }, { 128, 10, -2 }, { 3527, 10, -2 }, { 122, 10, -2 }, { 33, 10, -2 }, { 227, 10, -2 }, { -316, 10, -2 }, { -421, 10, -2 }, { 124, 10, -2 }, { -187, 10, -2 }, { 7, 10, -2 }, { -226, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1134357, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 294, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 12, 26, 30, 14, 25, 15, 31, 1, 18, 32, 34, 8, 9, 29, 7, 27, 23, 13, 10, 22, 11, 24, 19, 21, 6, 28, 16, 5, 20, 17, 3, 4, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "41", "1 -0.08", "10 -0.8", "11 0.05", "12 0.17", "13 0.08", "14 0.09", "15 -0.15", "16 0.44", "17 -0.11", "18 0.54", "19 -0.15", "2 -0.34", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.96", "28 0.69", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.36", "41 0.37", "42 0.37", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.57", "9 -0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 donor", "5 1 8 12 16 17 rings", "6 11 13 15 19 23 26 rings", "6 14 20 21 22 24 25 rings" } } }, count { heavy-atom 28, 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 25 } } }