PC-Compounds ::= { { id { id cid 56593034 }, 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 { 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 11, 22, 24, 9, 10, 11, 5, 6, 11, 12, 17, 8, 9, 25, 26, 10, 27, 28, 29, 30, 31, 32, 13, 17, 16, 18, 15, 16, 20, 19, 21, 33, 34, 19, 35, 36, 23, 37, 22, 38, 23, 39, 40, 41, 42 }, order { double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 52211, 10, -4 }, { -65256, 10, -4 }, { 42812, 10, -4 }, { 29829, 10, -4 }, { 18045, 10, -4 }, { 29118, 10, -4 }, { 39008, 10, -4 }, { 52673, 10, -4 }, { 32035, 10, -4 }, { 55761, 10, -4 }, { 42438, 10, -4 }, { 9263, 10, -4 }, { -4867, 10, -4 }, { -24224, 10, -4 }, { -32503, 10, -4 }, { -10424, 10, -4 }, { 15972, 10, -4 }, { -13009, 10, -4 }, { -26738, 10, -4 }, { -29988, 10, -4 }, { -46303, 10, -4 }, { -5186, 10, -3 }, { -43717, 10, -4 }, { -70277, 10, -4 }, { 33558, 10, -4 }, { 40121, 10, -4 }, { 6023, 10, -3 }, { 51958, 10, -4 }, { 24781, 10, -4 }, { 27167, 10, -4 }, { 62566, 10, -4 }, { 60046, 10, -4 }, { -4122, 10, -4 }, { 12216, 10, -4 }, { -8946, 10, -4 }, { -32911, 10, -4 }, { -23807, 10, -4 }, { -5281, 10, -3 }, { -47371, 10, -4 }, { -81095, 10, -4 }, { -66167, 10, -4 }, { -68733, 10, -4 } }, y { { -12462, 10, -4 }, { 8175, 10, -4 }, { 8577, 10, -4 }, { -11187, 10, -4 }, { -4859, 10, -4 }, { -24642, 10, -4 }, { 31971, 10, -4 }, { 29303, 10, -4 }, { 18484, 10, -4 }, { 15256, 10, -4 }, { -5151, 10, -4 }, { -14837, 10, -4 }, { -12658, 10, -4 }, { 1862, 10, -4 }, { -8402, 10, -4 }, { -427, 10, -4 }, { -26832, 10, -4 }, { -22751, 10, -4 }, { -20651, 10, -4 }, { 14111, 10, -4 }, { -6114, 10, -4 }, { 6118, 10, -4 }, { 16211, 10, -4 }, { 20905, 10, -4 }, { 40012, 10, -4 }, { 34651, 10, -4 }, { 36592, 10, -4 }, { 29425, 10, -4 }, { 17187, 10, -4 }, { 17445, 10, -4 }, { 9834, 10, -4 }, { 15377, 10, -4 }, { 749, 10, -3 }, { -36863, 10, -4 }, { -32351, 10, -4 }, { -28674, 10, -4 }, { 22138, 10, -4 }, { -13905, 10, -4 }, { 25939, 10, -4 }, { 20795, 10, -4 }, { 28988, 10, -4 }, { 22628, 10, -4 } }, z { { 2641, 10, -4 }, { -1769, 10, -4 }, { -665, 10, -4 }, { 1902, 10, -4 }, { -95, 10, -4 }, { 3889, 10, -4 }, { -217, 10, -4 }, { -6312, 10, -4 }, { -1489, 10, -4 }, { -1421, 10, -4 }, { 1372, 10, -4 }, { 959, 10, -4 }, { -384, 10, -4 }, { 2125, 10, -4 }, { -3014, 10, -4 }, { 3376, 10, -4 }, { 3376, 10, -4 }, { -5438, 10, -4 }, { -6749, 10, -4 }, { 5861, 10, -4 }, { -4265, 10, -4 }, { -504, 10, -4 }, { 4549, 10, -4 }, { 2271, 10, -4 }, { -5235, 10, -4 }, { 10361, 10, -4 }, { -3266, 10, -4 }, { -17254, 10, -4 }, { 658, 10, -3 }, { -11243, 10, -4 }, { -8059, 10, -4 }, { 8667, 10, -4 }, { 741, 10, -3 }, { 4781, 10, -4 }, { -8526, 10, -4 }, { -1074, 10, -3 }, { 9833, 10, -4 }, { -8197, 10, -4 }, { 7658, 10, -4 }, { 582, 10, -4 }, { -3872, 10, -4 }, { 12977, 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 "035F8A8A00000001" }, { 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 { 7525, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40686, 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 { "10411042 1 17832704574651254002", "10595046 47 18412541020666177151", "10906281 52 17845665755363067963", "12107183 9 18338229354824564834", "12236239 1 18411134723671852079", "12788726 201 17489315148575528121", "12925494 130 18337670931645373625", "13878862 14 18189312633175731276", "14251764 75 18337965609014240584", "14429380 56 18335689526077443405", "14528608 73 18411981385968371198", "14767858 380 18129647695752079231", "14790565 3 18341898433795392049", "14848178 96 18337386149506739564", "14931854 50 18130799987912020176", "15142526 21 18187081801592903482", "15196674 1 18410855498788155206", "15322687 12 18343017835000270784", "15342168 16 18408322206833864158", "15475509 35 15936960822399863050", "15840311 113 18336270046784290005", "16760501 71 18408328800130961161", "1768 23 17702125602851766073", "17810953 82 18335423486928461540", "17959699 21 18412825806629968050", "18335252 114 18339072692536802492", "18681886 176 18273206492131968442", "19427546 62 18408887325815030075", "20157964 124 18409730634290281757", "20715895 44 18412261735869541000", "21033648 144 18187637041895301734", "21033648 29 16877937201529768151", "21033650 10 15410353073475965187", "21049683 118 17823401842268299642", "21298829 104 18410855503479625444", "21304253 335 18333736835590033805", "21315764 268 18189331269455410157", "21344244 78 17974547140753134386", "22122407 14 18338808810268746177", "23227448 37 18340486759027012031", "23559900 14 17988924414648192062", "23569914 2 17100259573458524317", "23845131 108 18114183068217192610", "245318 6 17751655478988935276", "249057 3 18271244924612010558", "268830 7 18187912997913032374", "270888 7 18337110185031267436", "2838139 119 18335694997665246781", "3004659 81 18272650100382351594", "3103668 31 17758400678494131284", "335352 9 18410858738169689670", "3472631 163 18342461451782195965", "34797466 226 18131078108507892143", "3680242 22 18335414647938111496", "397830 11 17895209826440848273", "4073 2 18041003976492295219", "4340502 62 17385730158275582395", "474 4 18333730256122141962", "5104073 3 18041275551616822530", "6034566 193 17535205649999023852", "633830 44 18410288147126953694", "67856867 119 18410846668747163418", "7288768 16 17895754131118648906", "9981440 41 18191865837126219978" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46225, 10, -2 }, { 1562, 10, -2 }, { 342, 10, -2 }, { 71, 10, -2 }, { 627, 10, -2 }, { 62, 10, -2 }, { 2, 10, -2 }, { 1266, 10, -2 }, { 55, 10, -2 }, { -298, 10, -2 }, { 12, 10, -2 }, { 1, 10, -1 }, { -1, 10, -2 }, { -147, 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 { 1019121, 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 { 2512, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 1, 17, 13, 19, 6, 16, 7, 4, 18, 14, 15, 12, 5, 2, 9, 8, 3, 11, 10 } } } } }, 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 { "27", "1 -0.57", "10 0.3", "11 0.64", "12 0.23", "13 0.05", "16 -0.15", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 0.28", "3 -0.66", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.83", "5 -0.71", "6 -0.71", "9 0.3" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 5 acceptor", "1 6 acceptor", "5 3 7 8 9 10 rings", "5 4 5 6 12 17 rings", "6 13 14 15 16 18 19 rings", "6 14 15 20 21 22 23 rings" } } }, count { heavy-atom 24, 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 } } }