PC-Compounds ::= { { id { id cid 59213168 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 17, 18, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 10, 11, 15, 27, 7, 8, 9, 16, 19, 16, 20, 19, 25, 26, 10, 28, 29, 11, 30, 31, 12, 14, 32, 33, 34, 35, 13, 36, 15, 16, 17, 37, 17, 38, 19, 20, 21, 22, 23, 39, 24, 40, 24, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -63012, 10, -4 }, { 3395, 10, -4 }, { -39984, 10, -4 }, { 16331, 10, -4 }, { 11075, 10, -4 }, { 3763, 10, -3 }, { -41761, 10, -4 }, { -52354, 10, -4 }, { -29006, 10, -4 }, { -5068, 10, -3 }, { -60716, 10, -4 }, { -16053, 10, -4 }, { -511, 10, -3 }, { -31014, 10, -4 }, { -7118, 10, -4 }, { 8179, 10, -4 }, { -20072, 10, -4 }, { 32904, 10, -4 }, { 28658, 10, -4 }, { 23471, 10, -4 }, { 45835, 10, -4 }, { 27354, 10, -4 }, { 49448, 10, -4 }, { 40194, 10, -4 }, { 38216, 10, -4 }, { 46199, 10, -4 }, { 799, 10, -3 }, { -32234, 10, -4 }, { -46458, 10, -4 }, { -58091, 10, -4 }, { -50224, 10, -4 }, { -45732, 10, -4 }, { -52987, 10, -4 }, { -70447, 10, -4 }, { -5583, 10, -3 }, { -14486, 10, -4 }, { -40959, 10, -4 }, { -21714, 10, -4 }, { 53272, 10, -4 }, { 20298, 10, -4 }, { 59423, 10, -4 }, { 42932, 10, -4 }, { 47344, 10, -4 }, { 38065, 10, -4 }, { 29639, 10, -4 }, { 51307, 10, -4 }, { 40357, 10, -4 }, { 53856, 10, -4 }, { 16588, 10, -4 }, { 15, 10, -3 }, { 11151, 10, -4 } }, y { { -18749, 10, -4 }, { 29011, 10, -4 }, { -3129, 10, -4 }, { 9099, 10, -4 }, { -8376, 10, -4 }, { 10303, 10, -4 }, { -15731, 10, -4 }, { 3024, 10, -4 }, { 491, 10, -3 }, { -25146, 10, -4 }, { -7393, 10, -4 }, { -81, 10, -4 }, { 7939, 10, -4 }, { 17923, 10, -4 }, { 20952, 10, -4 }, { 2605, 10, -4 }, { 25943, 10, -4 }, { -7496, 10, -4 }, { 3797, 10, -4 }, { -13412, 10, -4 }, { -12849, 10, -4 }, { -24735, 10, -4 }, { -24171, 10, -4 }, { -30118, 10, -4 }, { 644, 10, -3 }, { 20896, 10, -4 }, { 28542, 10, -4 }, { -20755, 10, -4 }, { -13492, 10, -4 }, { 6908, 10, -4 }, { 11295, 10, -4 }, { -28471, 10, -4 }, { -34052, 10, -4 }, { -3158, 10, -4 }, { -10612, 10, -4 }, { -10173, 10, -4 }, { 22089, 10, -4 }, { 36063, 10, -4 }, { -8444, 10, -4 }, { -29578, 10, -4 }, { -28341, 10, -4 }, { -3896, 10, -3 }, { 10067, 10, -4 }, { -4458, 10, -4 }, { 10559, 10, -4 }, { 26072, 10, -4 }, { 28397, 10, -4 }, { 16937, 10, -4 }, { 35235, 10, -4 }, { 31972, 10, -4 }, { 18421, 10, -4 } }, z { { 6294, 10, -4 }, { -10599, 10, -4 }, { 2345, 10, -4 }, { 719, 10, -3 }, { -8546, 10, -4 }, { 17119, 10, -4 }, { -5, 10, -1 }, { 7275, 10, -4 }, { -896, 10, -4 }, { 3013, 10, -4 }, { 14627, 10, -4 }, { 476, 10, -4 }, { -2758, 10, -4 }, { -55, 10, -2 }, { -7364, 10, -4 }, { -1274, 10, -4 }, { -8735, 10, -4 }, { 1345, 10, -4 }, { 8289, 10, -4 }, { -7212, 10, -4 }, { 2661, 10, -4 }, { -14332, 10, -4 }, { -4573, 10, -4 }, { -13078, 10, -4 }, { 31043, 10, -4 }, { 12278, 10, -4 }, { -24087, 10, -4 }, { -6995, 10, -4 }, { -14658, 10, -4 }, { -1231, 10, -4 }, { 1415, 10, -3 }, { 12218, 10, -4 }, { -2918, 10, -4 }, { 17306, 10, -4 }, { 23904, 10, -4 }, { 424, 10, -3 }, { -6821, 10, -4 }, { -12338, 10, -4 }, { 9244, 10, -4 }, { -21056, 10, -4 }, { -3581, 10, -4 }, { -18761, 10, -4 }, { 35885, 10, -4 }, { 32155, 10, -4 }, { 36462, 10, -4 }, { 20467, 10, -4 }, { 6833, 10, -4 }, { 5529, 10, -4 }, { -25004, 10, -4 }, { -30913, 10, -4 }, { -268, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0387857000000001" }, { 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 { 1293113, 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 { 45845, 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 { "10165383 225 18058448880483547752", "10169797 241 16953403457364862363", "10369192 42 18129366272416112152", "11370993 144 17917150494715062809", "11545043 162 18337670789467899306", "11763715 3 16733814269528345264", "11796584 16 17757269284944808358", "12035758 1 17987778741365916842", "12422481 6 18273498970687933607", "12553582 1 18040434378509449259", "12616971 3 16487247751236628058", "12623949 98 18131080324268483726", "12633257 1 16559026073895675991", "12892183 10 17917992789246723897", "13402501 40 18341339894251703047", "13540713 4 18268418058267265284", "13544653 18 18272366469247408973", "13673619 4 18199477571531305366", "13782708 43 18339359644119684642", "14790565 3 17623282084855774424", "14863182 85 18341056336362722124", "14950920 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"2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2854, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 19, 2, 12, 11, 15, 7, 9, 16, 18, 4, 13, 6, 8, 17, 14, 10, 3, 5 } } } } }, 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 { "32", "1 -0.56", "10 0.28", "11 0.28", "12 -0.15", "14 -0.15", "15 0.08", "16 0.62", "17 -0.15", "19 0.41", "2 -0.36", "20 0.31", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.37", "26 0.37", "27 0.28", "3 -0.84", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "5 -0.62", "6 -0.84", "7 0.37", "8 0.37", "9 0.1" } }, { 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 { 52, 10, -1 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 cation", "3 4 5 16 cation", "3 4 6 19 cation", "6 1 3 7 8 10 11 rings", "6 18 20 21 22 23 24 rings", "6 4 5 16 18 19 20 rings", "6 9 12 13 14 15 17 rings" } } }, count { heavy-atom 27, 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 } } }