PC-Compounds ::= { { id { id cid 59146392 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { o, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27 }, aid2 { 27, 3, 4, 5, 6, 7, 8, 9, 28, 29, 30, 31, 32, 33, 34, 35, 10, 12, 11, 13, 10, 36, 37, 14, 15, 38, 39, 40, 41, 42, 43, 16, 17, 44, 45, 46, 18, 19, 47, 48, 49, 20, 21, 50, 51, 52, 22, 23, 53, 54, 55, 24, 25, 56, 57, 58, 26, 27, 59, 60, 61, 62, 63, 64, 65 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 3, lbottom 13, right 11, rtop 14, rbottom 15, parity same, type planar }, planar { left 14, ltop 11, lbottom 17, right 16, rtop 18, rbottom 19, parity same, type planar }, planar { left 18, ltop 16, lbottom 21, right 20, rtop 22, rbottom 23, parity same, type planar }, planar { left 22, ltop 20, lbottom 25, right 24, rtop 27, rbottom 26, parity opposite, type planar } }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -76475, 10, -4 }, { 42055, 10, -4 }, { 35366, 10, -4 }, { 5565, 10, -3 }, { 33432, 10, -4 }, { 44601, 10, -4 }, { 42787, 10, -4 }, { 21018, 10, -4 }, { 63397, 10, -4 }, { 57252, 10, -4 }, { 12697, 10, -4 }, { 37772, 10, -4 }, { 16515, 10, -4 }, { -1818, 10, -4 }, { 16894, 10, -4 }, { -9098, 10, -4 }, { -7453, 10, -4 }, { -23622, 10, -4 }, { -3433, 10, -4 }, { -31939, 10, -4 }, { -28053, 10, -4 }, { -4651, 10, -3 }, { -27519, 10, -4 }, { -53912, 10, -4 }, { -52466, 10, -4 }, { -48421, 10, -4 }, { -68719, 10, -4 }, { 53953, 10, -4 }, { 61909, 10, -4 }, { 27716, 10, -4 }, { 26877, 10, -4 }, { 39908, 10, -4 }, { 46945, 10, -4 }, { 36532, 10, -4 }, { 53266, 10, -4 }, { 74152, 10, -4 }, { 63181, 10, -4 }, { 38072, 10, -4 }, { 44909, 10, -4 }, { 28675, 10, -4 }, { 16636, 10, -4 }, { 7341, 10, -4 }, { 23095, 10, -4 }, { 9565, 10, -4 }, { 16421, 10, -4 }, { 25967, 10, -4 }, { -7558, 10, -4 }, { -447, 10, -4 }, { -16425, 10, -4 }, { -3481, 10, -4 }, { -10415, 10, -4 }, { 5502, 10, -4 }, { -27362, 10, -4 }, { -3718, 10, -3 }, { -2087, 10, -3 }, { -28371, 10, -4 }, { -34726, 10, -4 }, { -1843, 10, -3 }, { -62056, 10, -4 }, { -53956, 10, -4 }, { -45949, 10, -4 }, { -55384, 10, -4 }, { -39314, 10, -4 }, { -48762, 10, -4 }, { -72575, 10, -4 } }, y { { 1217, 10, -3 }, { 13943, 10, -4 }, { 315, 10, -4 }, { 12058, 10, -4 }, { 23094, 10, -4 }, { 21282, 10, -4 }, { -10996, 10, -4 }, { 474, 10, -4 }, { 91, 10, -4 }, { -10478, 10, -4 }, { -9296, 10, -4 }, { -24822, 10, -4 }, { 12595, 10, -4 }, { -8948, 10, -4 }, { -21491, 10, -4 }, { 2461, 10, -4 }, { -22463, 10, -4 }, { 2818, 10, -4 }, { 15988, 10, -4 }, { -691, 10, -3 }, { 1513, 10, -3 }, { -6306, 10, -4 }, { -19141, 10, -4 }, { 4962, 10, -4 }, { -19759, 10, -4 }, { 18585, 10, -4 }, { 4645, 10, -4 }, { 10837, 10, -4 }, { 21002, 10, -4 }, { 30808, 10, -4 }, { 17403, 10, -4 }, { 28983, 10, -4 }, { 14371, 10, -4 }, { 27914, 10, -4 }, { 27963, 10, -4 }, { -13, 10, -4 }, { -19056, 10, -4 }, { -31761, 10, -4 }, { -29299, 10, -4 }, { -25067, 10, -4 }, { 22475, 10, -4 }, { 10804, 10, -4 }, { 13207, 10, -4 }, { -22777, 10, -4 }, { -30993, 10, -4 }, { -20087, 10, -4 }, { -29942, 10, -4 }, { -26859, 10, -4 }, { -22166, 10, -4 }, { 23498, 10, -4 }, { 20336, 10, -4 }, { 15714, 10, -4 }, { 2459, 10, -3 }, { 13791, 10, -4 }, { 16504, 10, -4 }, { -28651, 10, -4 }, { -20388, 10, -4 }, { -17827, 10, -4 }, { -19298, 10, -4 }, { -25812, 10, -4 }, { -25268, 10, -4 }, { 23178, 10, -4 }, { 18585, 10, -4 }, { 25613, 10, -4 }, { -2859, 10, -4 } }, z { { 4678, 10, -4 }, { 1852, 10, -4 }, { -1259, 10, -4 }, { 9296, 10, -4 }, { 1087, 10, -3 }, { -11518, 10, -4 }, { -2291, 10, -4 }, { -338, 10, -3 }, { 4798, 10, -4 }, { -622, 10, -4 }, { 998, 10, -4 }, { -5596, 10, -4 }, { -11208, 10, -4 }, { -1393, 10, -4 }, { 8872, 10, -4 }, { -523, 10, -4 }, { -508, 10, -3 }, { -2779, 10, -4 }, { 3154, 10, -4 }, { 1719, 10, -4 }, { -1034, 10, -3 }, { -191, 10, -4 }, { 9435, 10, -4 }, { 1007, 10, -4 }, { -3647, 10, -4 }, { 4265, 10, -4 }, { -1118, 10, -4 }, { 20087, 10, -4 }, { 8208, 10, -4 }, { 5693, 10, -4 }, { 17541, 10, -4 }, { 1752, 10, -3 }, { -19701, 10, -4 }, { -14729, 10, -4 }, { -10631, 10, -4 }, { 6238, 10, -4 }, { -3646, 10, -4 }, { 2851, 10, -4 }, { -12708, 10, -4 }, { -11631, 10, -4 }, { -6856, 10, -4 }, { -16932, 10, -4 }, { -20001, 10, -4 }, { 17013, 10, -4 }, { 3497, 10, -4 }, { 14803, 10, -4 }, { 2893, 10, -4 }, { -12393, 10, -4 }, { -11322, 10, -4 }, { -4792, 10, -4 }, { 10523, 10, -4 }, { 9399, 10, -4 }, { -4915, 10, -4 }, { -16204, 10, -4 }, { -18605, 10, -4 }, { 4109, 10, -4 }, { 17702, 10, -4 }, { 15364, 10, -4 }, { -8813, 10, -4 }, { 5359, 10, -4 }, { -10543, 10, -4 }, { 11464, 10, -4 }, { 10292, 10, -4 }, { -4103, 10, -4 }, { -8139, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0386809800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 2087666, 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 { 55906, 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 17894633672919558593", "11045977 3 18410856589715129907", "11089746 13 18273209815665839853", "11456790 92 18341052926058716353", "11578080 2 16700029773373069162", "12107183 9 17693946189296084394", "12166972 35 18040999553034851772", "12236239 1 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"255183 451 17843129095907341806", "3004659 81 18335140886775450304", "335352 9 18411139130519132238", "3383291 50 17895480349283402083", "34797466 226 16415204515443558985", "350125 39 18408886235288228748", "3545911 37 18261111850813360055", "3680242 22 18259981548749753354", "397830 11 16951707950479557033", "4073 2 18260553363167910099", "4093350 32 17775007843015392183", "4325135 7 18411981351766953357", "4340502 62 17095523985160827339", "465052 167 11891326544067225096", "5104073 3 18408325479831221635", "59755656 215 18336268959761957382", "7495541 125 17417525929731870330", "9995097 60 18411419505593915606" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54978, 10, -2 }, { 1681, 10, -2 }, { 26, 10, -1 }, { 95, 10, -2 }, { 1267, 10, -2 }, { 4, 10, -1 }, { -2, 10, -2 }, { -369, 10, -2 }, { 157, 10, -2 }, { -84, 10, -2 }, { 3, 10, -2 }, { -46, 10, -2 }, { -2, 10, -1 }, { 13, 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 { 1142967, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3139, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 1 } } } } }, 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 -0.57", "10 -0.15", "11 -0.14", "12 0.14", "13 0.14", "14 -0.14", "15 0.14", "16 -0.14", "17 0.14", "18 -0.14", "19 0.14", "2 0.14", "20 -0.14", "21 0.14", "22 -0.14", "23 0.14", "24 -0.12", "25 0.14", "26 0.14", "27 0.5", "3 -0.14", "36 0.15", "37 0.15", "4 0.14", "65 0.06", "7 -0.14", "8 -0.14", "9 -0.29" } }, { 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 { 54, 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 { "11", "1 1 acceptor", "1 13 hydrophobe", "1 15 hydrophobe", "1 17 hydrophobe", "1 19 hydrophobe", "1 21 hydrophobe", "1 23 hydrophobe", "1 25 hydrophobe", "1 26 hydrophobe", "3 2 5 6 hydrophobe", "6 2 3 4 7 9 10 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }