PC-Compounds ::= { { id { id cid 69219226 }, 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 }, element { o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 11, 17, 20, 48, 5, 8, 9, 10, 6, 12, 13, 14, 7, 11, 7, 15, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 16, 33, 34, 35, 36, 37, 38, 39, 40, 41, 16, 42, 43, 18, 19, 20, 44, 21, 45, 22, 22, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 12917, 10, -4 }, { 35353, 10, -4 }, { -4679, 10, -4 }, { -3875, 10, -3 }, { -8457, 10, -4 }, { -24794, 10, -4 }, { -21111, 10, -4 }, { 7769, 10, -4 }, { -1269, 10, -4 }, { -16314, 10, -4 }, { 514, 10, -4 }, { -46376, 10, -4 }, { -3736, 10, -3 }, { -47524, 10, -4 }, { -15823, 10, -4 }, { -3169, 10, -4 }, { 2384, 10, -3 }, { 24098, 10, -4 }, { 34587, 10, -4 }, { 35103, 10, -4 }, { 45594, 10, -4 }, { 45852, 10, -4 }, { -28218, 10, -4 }, { 1716, 10, -3 }, { 675, 10, -3 }, { 8818, 10, -4 }, { -9442, 10, -4 }, { 7869, 10, -4 }, { 157, 10, -4 }, { -18761, 10, -4 }, { -25334, 10, -4 }, { -13451, 10, -4 }, { -41397, 10, -4 }, { -47273, 10, -4 }, { -56506, 10, -4 }, { -31715, 10, -4 }, { -32186, 10, -4 }, { -47185, 10, -4 }, { -4941, 10, -3 }, { -43032, 10, -4 }, { -57338, 10, -4 }, { -18443, 10, -4 }, { 3657, 10, -4 }, { 15812, 10, -4 }, { 34435, 10, -4 }, { 53961, 10, -4 }, { 54451, 10, -4 }, { 27134, 10, -4 } }, y { { 7336, 10, -4 }, { -14632, 10, -4 }, { 24634, 10, -4 }, { -12375, 10, -4 }, { 10785, 10, -4 }, { -7006, 10, -4 }, { 5914, 10, -4 }, { 25669, 10, -4 }, { 33463, 10, -4 }, { 31605, 10, -4 }, { 2738, 10, -4 }, { -16056, 10, -4 }, { -2496, 10, -3 }, { -2294, 10, -4 }, { -15052, 10, -4 }, { -10182, 10, -4 }, { 398, 10, -4 }, { -3662, 10, -4 }, { -2538, 10, -4 }, { -10658, 10, -4 }, { -9534, 10, -4 }, { -13595, 10, -4 }, { 11916, 10, -4 }, { 235, 10, -2 }, { 18886, 10, -4 }, { 35831, 10, -4 }, { 33197, 10, -4 }, { 30388, 10, -4 }, { 43931, 10, -4 }, { 26483, 10, -4 }, { 32664, 10, -4 }, { 4183, 10, -3 }, { -24026, 10, -4 }, { -739, 10, -3 }, { -19586, 10, -4 }, { -22757, 10, -4 }, { -33112, 10, -4 }, { -28796, 10, -4 }, { 6817, 10, -4 }, { 508, 10, -4 }, { -6635, 10, -4 }, { -25136, 10, -4 }, { -16547, 10, -4 }, { -1555, 10, -4 }, { 599, 10, -4 }, { -11821, 10, -4 }, { -19044, 10, -4 }, { -11767, 10, -4 } }, z { { -11551, 10, -4 }, { 24669, 10, -4 }, { 2843, 10, -4 }, { 1835, 10, -4 }, { -1263, 10, -4 }, { -175, 10, -3 }, { 2004, 10, -4 }, { 12256, 10, -4 }, { -9554, 10, -4 }, { 1054, 10, -3 }, { -8286, 10, -4 }, { -11076, 10, -4 }, { 10673, 10, -4 }, { 9597, 10, -4 }, { -8774, 10, -4 }, { -12042, 10, -4 }, { -6636, 10, -4 }, { 6706, 10, -4 }, { -15029, 10, -4 }, { 11655, 10, -4 }, { -10078, 10, -4 }, { 3263, 10, -4 }, { 7442, 10, -4 }, { 714, 10, -3 }, { 20796, 10, -4 }, { 16253, 10, -4 }, { -16861, 10, -4 }, { -14708, 10, -4 }, { -661, 10, -3 }, { 19924, 10, -4 }, { 4391, 10, -4 }, { 13334, 10, -4 }, { -16707, 10, -4 }, { -17735, 10, -4 }, { -8816, 10, -4 }, { 19812, 10, -4 }, { 5498, 10, -4 }, { 13665, 10, -4 }, { 3796, 10, -4 }, { 19198, 10, -4 }, { 11884, 10, -4 }, { -11839, 10, -4 }, { -17611, 10, -4 }, { 13394, 10, -4 }, { -25431, 10, -4 }, { -16614, 10, -4 }, { 7059, 10, -4 }, { 29011, 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 "0420339A00000001" }, { 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 { 926221, 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 { 30446, 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 { "10382601 240 17982721171865363160", "11265709 11 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251 18413390942637295007", "16752209 62 18337945688781205630", "17349148 13 17488465346631034943", "1813 80 18413108389528815253", "18222031 100 18202280350981815567", "19078846 21 18412552032761721065", "200 152 17385726876719834734", "20028762 73 17773599519482968975", "20291156 8 18334859432777807950", "20510252 161 18272655593492204452", "20600515 1 18271542973376341085", "21033648 29 17203610367802059291", "21250096 35 18334855043353159243", "21475661 188 15338569219236709195", "2297311 6 18130241376001363542", "23366157 5 18047472519774061709", "23402539 116 18202565060174258823", "23419403 2 15547908682728569957", "23503958 8 18194397793541029546", "23557571 272 18057898956215992532", "23559900 14 17679018446986965927", "23845131 108 17049666426232061329", "312423 11 18261686882995069028", "314173 85 18343584044532779631", "33382 64 16950577609528934339", "3411729 13 17986108749857840432", "345986 75 18188477000275619859", "38570 142 14044886218156312578", "4990 188 14273732971270109375", "5104073 3 17913507989377270483", "7097593 13 18053097621203461847", "7970288 3 18410293627073148238", "81228 2 18126307267256858357", "8863177 126 17827090794697208379", "90316 7 18340488876546232369" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44101, 10, -2 }, { 892, 10, -2 }, { 321, 10, -2 }, { 158, 10, -2 }, { 61, 10, -2 }, { 329, 10, -2 }, { 42, 10, -2 }, { -78, 10, -1 }, { 13, 10, -1 }, { -163, 10, -2 }, { 57, 10, -2 }, { 101, 10, -2 }, { -34, 10, -2 }, { -63, 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 { 933647, 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 { 2494, 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, 16, 11, 25, 13, 7, 24, 4, 17, 23, 26, 20, 10, 12, 15, 19, 21, 9, 22, 14, 3, 5, 8, 6, 2, 18 } } } } }, 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 { "24", "1 -0.17", "11 0.08", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.08", "21 -0.15", "22 -0.15", "23 0.15", "3 0.14", "4 0.14", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.45", "5 -0.14", "6 -0.14", "7 -0.15" } }, { 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 { 4, 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 { "6", "1 1 acceptor", "1 2 donor", "4 3 8 9 10 hydrophobe", "4 4 12 13 14 hydrophobe", "6 17 18 19 20 21 22 rings", "6 5 6 7 11 15 16 rings" } } }, count { heavy-atom 22, 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 3 } } }