PC-Compounds ::= { { id { id cid 56399723 }, 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 }, element { s, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 23, 24, 18, 11, 12, 13, 13, 16, 18, 23, 41, 7, 23, 24, 25, 28, 10, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 14, 15, 18, 17, 38, 17, 19, 20, 21, 39, 22, 40, 22, 42, 43, 25, 26, 27, 44, 29, 45, 29, 47, 46 }, order { single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { -26066, 10, -4 }, { 8276, 10, -4 }, { 17676, 10, -4 }, { 38791, 10, -4 }, { -153, 10, -3 }, { -21265, 10, -4 }, { -3504, 10, -3 }, { -5386, 10, -3 }, { 1309, 10, -4 }, { 5347, 10, -4 }, { 1293, 10, -3 }, { 11843, 10, -4 }, { 26568, 10, -4 }, { 22489, 10, -4 }, { 31555, 10, -4 }, { 47569, 10, -4 }, { 44326, 10, -4 }, { 9243, 10, -4 }, { 60256, 10, -4 }, { 53735, 10, -4 }, { 69612, 10, -4 }, { 66351, 10, -4 }, { -15375, 10, -4 }, { -38865, 10, -4 }, { -52493, 10, -4 }, { -63119, 10, -4 }, { -75975, 10, -4 }, { -66504, 10, -4 }, { -77785, 10, -4 }, { -296, 10, -4 }, { -7948, 10, -4 }, { -3109, 10, -4 }, { 12711, 10, -4 }, { 9622, 10, -4 }, { 209, 10, -2 }, { 19461, 10, -4 }, { 4161, 10, -4 }, { 28725, 10, -4 }, { 63056, 10, -4 }, { 51285, 10, -4 }, { 516, 10, -4 }, { 79434, 10, -4 }, { 73595, 10, -4 }, { -61703, 10, -4 }, { -84568, 10, -4 }, { -87714, 10, -4 }, { -67374, 10, -4 } }, y { { -885, 10, -4 }, { -12635, 10, -4 }, { 18428, 10, -4 }, { 1088, 10, -3 }, { -423, 10, -3 }, { -11159, 10, -4 }, { -11223, 10, -4 }, { 772, 10, -4 }, { 34606, 10, -4 }, { 35925, 10, -4 }, { 26827, 10, -4 }, { 22444, 10, -4 }, { 8008, 10, -4 }, { -4657, 10, -4 }, { -15035, 10, -4 }, { 789, 10, -4 }, { -12496, 10, -4 }, { -7471, 10, -4 }, { 3305, 10, -4 }, { -22785, 10, -4 }, { -6922, 10, -4 }, { -19985, 10, -4 }, { -6035, 10, -4 }, { -6139, 10, -4 }, { -477, 10, -3 }, { -8911, 10, -4 }, { -7261, 10, -4 }, { 2215, 10, -4 }, { -1601, 10, -4 }, { 4426, 10, -3 }, { 28783, 10, -4 }, { 38087, 10, -4 }, { 43976, 10, -4 }, { 20915, 10, -4 }, { 33632, 10, -4 }, { 23479, 10, -4 }, { 15525, 10, -4 }, { -25183, 10, -4 }, { 13454, 10, -4 }, { -33046, 10, -4 }, { -101, 10, -4 }, { -4646, 10, -4 }, { -2796, 10, -3 }, { -1333, 10, -3 }, { -10381, 10, -4 }, { -22, 10, -3 }, { 668, 10, -3 } }, z { { -8133, 10, -4 }, { 21455, 10, -4 }, { 2707, 10, -4 }, { -3845, 10, -4 }, { 1863, 10, -4 }, { 14847, 10, -4 }, { 13528, 10, -4 }, { -14736, 10, -4 }, { -2133, 10, -4 }, { 12448, 10, -4 }, { -8263, 10, -4 }, { 15484, 10, -4 }, { 119, 10, -3 }, { 4856, 10, -4 }, { 3244, 10, -4 }, { -5399, 10, -4 }, { -1939, 10, -4 }, { 10215, 10, -4 }, { -10547, 10, -4 }, { -3694, 10, -4 }, { -12293, 10, -4 }, { -8864, 10, -4 }, { 4254, 10, -4 }, { 2008, 10, -4 }, { -2481, 10, -4 }, { 5389, 10, -4 }, { 354, 10, -4 }, { -19298, 10, -4 }, { -12217, 10, -4 }, { -7009, 10, -4 }, { -2927, 10, -4 }, { 19036, 10, -4 }, { 13566, 10, -4 }, { -16864, 10, -4 }, { -11463, 10, -4 }, { 23285, 10, -4 }, { 19002, 10, -4 }, { 5988, 10, -4 }, { -13311, 10, -4 }, { -1041, 10, -4 }, { -7204, 10, -4 }, { -16334, 10, -4 }, { -10206, 10, -4 }, { 15198, 10, -4 }, { 6213, 10, -4 }, { -16341, 10, -4 }, { -29148, 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 "035C976B00000001" }, { 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 { 991158, 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 { 5078, 10, -2 } }, { 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 11383826069746309350", "10165383 225 17094959952601476675", "10670039 82 17604143740865607469", "10673678 19 17242755297138970188", "10693767 8 18341607088562407182", "10816530 90 18041841843857003796", "11115154 58 18273219668870015513", "11720765 8 18340488971009912144", "12107698 1 18201720652508690337", "12166972 35 17632574972486696833", "12516196 113 18342739615660984682", "12788726 201 18337110047776716490", "13540713 4 18045788046369129603", "13631057 29 18340492150033842448", "13726171 33 15286185174249100797", "14068700 675 17418094308434367969", "14170010 4 18341891930571282328", "14294032 229 17058951948595314953", "14347329 18 17096350771050872677", "14681490 219 18408885100994960233", "14931854 50 18114457877715252661", "15183329 4 18409167684426661299", "15198563 99 18189344481002329380", "15419008 42 12318640700542884969", "15419008 47 18040712568116085165", "15439362 3 18125156288915259416", "15475509 35 14332583155153787836", "15629462 23 18337967679382896979", "15849732 13 17846779619706125431", "16988056 13 18263076768055537573", "16994733 274 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version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5649, 10, -1 }, { 1993, 10, -2 }, { 283, 10, -2 }, { 15, 10, -1 }, { 2031, 10, -2 }, { 349, 10, -2 }, { -13, 10, -2 }, { -1173, 10, -2 }, { 1031, 10, -2 }, { -315, 10, -2 }, { -54, 10, -2 }, { 97, 10, -2 }, { 2, 10, -2 }, { 9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1242394, 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 { 3073, 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 "2012.02.08" }, value ivec { 1, 9, 29, 11, 3, 21, 26, 27, 32, 24, 31, 16, 20, 22, 8, 15, 28, 25, 17, 33, 13, 30, 10, 5, 19, 18, 14, 7, 2, 23, 12, 6, 4 } } } } }, 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 { "36", "1 -0.08", "11 0.37", "12 0.37", "13 0.41", "14 0.09", "15 -0.15", "16 0.31", "18 0.54", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.44", "24 0.33", "25 0.36", "26 -0.15", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.84", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.49", "6 -0.34", "7 -0.34", "8 -0.62" } }, { 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 { 6, 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 { "10", "1 2 acceptor", "1 5 donor", "1 7 acceptor", "1 8 acceptor", "3 3 4 13 cation", "5 1 6 7 23 24 rings", "5 3 9 10 11 12 rings", "6 16 17 19 20 21 22 rings", "6 4 13 14 15 16 17 rings", "6 8 25 26 27 28 29 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 4 } } }