PC-Compounds ::= { { id { id cid 57571686 }, 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, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 11, 12, 19, 7, 8, 9, 13, 14, 48, 17, 19, 53, 14, 27, 10, 34, 35, 11, 36, 37, 12, 38, 39, 13, 40, 41, 42, 43, 44, 45, 46, 47, 15, 19, 20, 17, 18, 49, 50, 51, 52, 21, 22, 26, 54, 24, 55, 25, 56, 24, 25, 28, 57, 58, 27, 59, 60, 29, 30, 31, 61, 32, 62, 33, 63, 33, 64, 65 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -5557, 10, -3 }, { 39485, 10, -4 }, { -3029, 10, -3 }, { 14829, 10, -4 }, { 42298, 10, -4 }, { 21486, 10, -4 }, { -21553, 10, -4 }, { -36031, 10, -4 }, { -41032, 10, -4 }, { -7728, 10, -4 }, { -45205, 10, -4 }, { -5008, 10, -3 }, { 1895, 10, -4 }, { 24453, 10, -4 }, { 36496, 10, -4 }, { 35807, 10, -4 }, { 45617, 10, -4 }, { 21669, 10, -4 }, { 39414, 10, -4 }, { 46114, 10, -4 }, { 12988, 10, -4 }, { 17283, 10, -4 }, { -4463, 10, -4 }, { -79, 10, -4 }, { 4219, 10, -4 }, { 43432, 10, -4 }, { 31077, 10, -4 }, { -18019, 10, -4 }, { -28186, 10, -4 }, { -20921, 10, -4 }, { -41257, 10, -4 }, { -3399, 10, -3 }, { -44159, 10, -4 }, { -2589, 10, -3 }, { -20103, 10, -4 }, { -28225, 10, -4 }, { -41826, 10, -4 }, { -46967, 10, -4 }, { -36832, 10, -4 }, { -3573, 10, -4 }, { -851, 10, -3 }, { -39656, 10, -4 }, { -49961, 10, -4 }, { -58424, 10, -4 }, { -44692, 10, -4 }, { 2778, 10, -4 }, { -2147, 10, -4 }, { 15682, 10, -4 }, { 39132, 10, -4 }, { 35935, 10, -4 }, { 55639, 10, -4 }, { 46129, 10, -4 }, { 42355, 10, -4 }, { 55758, 10, -4 }, { 16257, 10, -4 }, { 23963, 10, -4 }, { -6747, 10, -4 }, { 963, 10, -4 }, { 50781, 10, -4 }, { 28493, 10, -4 }, { -26098, 10, -4 }, { -13113, 10, -4 }, { -49175, 10, -4 }, { -36251, 10, -4 }, { -54336, 10, -4 } }, y { { -22788, 10, -4 }, { 4812, 10, -4 }, { -24541, 10, -4 }, { -11995, 10, -4 }, { 6582, 10, -4 }, { -33446, 10, -4 }, { -23033, 10, -4 }, { -11596, 10, -4 }, { -34179, 10, -4 }, { -18158, 10, -4 }, { -13439, 10, -4 }, { -35494, 10, -4 }, { -16579, 10, -4 }, { -2031, 10, -3 }, { -14695, 10, -4 }, { 28861, 10, -4 }, { 20648, 10, -4 }, { 28226, 10, -4 }, { -497, 10, -4 }, { -23104, 10, -4 }, { 18297, 10, -4 }, { 37564, 10, -4 }, { 27046, 10, -4 }, { 17708, 10, -4 }, { 36974, 10, -4 }, { -36678, 10, -4 }, { -41309, 10, -4 }, { 26439, 10, -4 }, { 3342, 10, -3 }, { 18872, 10, -4 }, { 32836, 10, -4 }, { 18287, 10, -4 }, { 25269, 10, -4 }, { -16374, 10, -4 }, { -32762, 10, -4 }, { -4428, 10, -4 }, { -7336, 10, -4 }, { -30868, 10, -4 }, { -44031, 10, -4 }, { -25194, 10, -4 }, { -8529, 10, -4 }, { -16844, 10, -4 }, { -3914, 10, -4 }, { -42215, 10, -4 }, { -39658, 10, -4 }, { -25929, 10, -4 }, { -915, 10, -3 }, { -2031, 10, -4 }, { 39313, 10, -4 }, { 25384, 10, -4 }, { 21447, 10, -4 }, { 24525, 10, -4 }, { 1611, 10, -4 }, { -1925, 10, -3 }, { 10982, 10, -4 }, { 4533, 10, -3 }, { 9999, 10, -4 }, { 44328, 10, -4 }, { -43422, 10, -4 }, { -51812, 10, -4 }, { 39362, 10, -4 }, { 13385, 10, -4 }, { 38266, 10, -4 }, { 12382, 10, -4 }, { 24804, 10, -4 } }, z { { -15359, 10, -4 }, { 15342, 10, -4 }, { -2397, 10, -4 }, { 12111, 10, -4 }, { -7607, 10, -4 }, { 5428, 10, -4 }, { 9221, 10, -4 }, { -6325, 10, -4 }, { 37, 10, -3 }, { 4843, 10, -4 }, { -18379, 10, -4 }, { -11848, 10, -4 }, { 16597, 10, -4 }, { 6606, 10, -4 }, { 2679, 10, -4 }, { -16142, 10, -4 }, { -7812, 10, -4 }, { -10905, 10, -4 }, { 4107, 10, -4 }, { -2811, 10, -4 }, { -15447, 10, -4 }, { -1517, 10, -4 }, { -1213, 10, -4 }, { -10601, 10, -4 }, { 3329, 10, -4 }, { -4187, 10, -4 }, { 48, 10, -4 }, { 3808, 10, -4 }, { -2708, 10, -4 }, { 1516, 10, -3 }, { 213, 10, -3 }, { 19998, 10, -4 }, { 13483, 10, -4 }, { 16789, 10, -4 }, { 14102, 10, -4 }, { -9044, 10, -4 }, { 1966, 10, -4 }, { 8992, 10, -4 }, { 2702, 10, -4 }, { -2483, 10, -4 }, { -273, 10, -4 }, { -27206, 10, -4 }, { -20928, 10, -4 }, { -9599, 10, -4 }, { -20447, 10, -4 }, { 22258, 10, -4 }, { 23567, 10, -4 }, { 10407, 10, -4 }, { -1645, 10, -3 }, { -26556, 10, -4 }, { -12156, 10, -4 }, { 242, 10, -3 }, { -16468, 10, -4 }, { -6017, 10, -4 }, { -22789, 10, -4 }, { 2112, 10, -4 }, { -14369, 10, -4 }, { 10649, 10, -4 }, { -8428, 10, -4 }, { -804, 10, -4 }, { -11573, 10, -4 }, { 20365, 10, -4 }, { -2945, 10, -4 }, { 28828, 10, -4 }, { 17244, 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 "036E796600000001" }, { 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 { 899124, 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 { 55822, 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 { "10190206 1 17901408980288795980", "10675989 125 17977664539247915425", "1100329 8 18264775358916744629", "11513181 2 18341908367727889006", "1361 2 17760356696442062637", "13636023 20 17483107542190263095", "13911987 19 17685791515147783701", "140371 6 18336824307185804954", "14117953 113 17689438183233163197", "14681490 219 18194117654245939215", "14840074 17 17903364702015008009", "15250474 111 18410013255733682005", "15351339 4 18191291866565778337", "15927050 60 18337687338257069900", "17909252 39 18269268139732123115", "20737093 15 17759491433000921061", "20764821 26 18335146336999453718", "20775438 99 17688538932739140647", "21133410 38 18341624736455529745", "21703447 108 17913203441050631953", "25265897 201 17697911110052094175", "3027735 51 18266751366238032209", "3298306 158 17685491348579363207", "45266715 3 17337011055773147821", "463206 1 18337393738239574849", "5047190 2 18410856517444510331" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64746, 10, -2 }, { 1113, 10, -2 }, { 706, 10, -2 }, { 16, 10, -1 }, { 227, 10, -2 }, { 11, 10, -1 }, { 3, 10, -2 }, { 629, 10, -2 }, { -231, 10, -2 }, { 129, 10, -2 }, { -94, 10, -2 }, { 105, 10, -2 }, { -2, 10, -1 }, { -378, 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 { 1376237, 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 { 3589, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 132, 110, 31, 2, 10, 111, 27, 76, 79, 84, 38, 13, 58, 50, 46, 113, 34, 68, 4, 121, 97, 124, 91, 63, 81, 43, 59, 44, 131, 26, 71, 120, 99, 102, 42, 127, 54, 116, 66, 106, 101, 24, 65, 45, 133, 78, 86, 18, 119, 35, 126, 28, 92, 29, 129, 83, 74, 22, 104, 64, 62, 20, 5, 117, 72, 8, 56, 3, 77, 51, 109, 128, 36, 130, 134, 53, 40, 89, 122, 9, 14, 57, 25, 75, 136, 48, 47, 55, 67, 15, 32, 16, 115, 108, 82, 87, 125, 73, 37, 41, 88, 60, 90, 61, 6, 69, 12, 107, 49, 95, 103, 39, 7, 85, 30, 118, 70, 96, 17, 114, 93, 112, 94, 80, 19, 23, 123, 52, 21, 98, 105, 100, 135, 33, 11 } } } } }, 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 { "44", "1 -0.56", "11 0.28", "12 0.28", "13 0.37", "14 0.41", "15 0.09", "16 0.14", "17 0.3", "18 -0.14", "19 0.54", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "29 -0.15", "3 -0.81", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.87", "48 0.4", "5 -0.73", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 122, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 acceptor", "6 1 3 8 9 11 12 rings", "6 18 21 22 23 24 25 rings", "6 28 29 30 31 32 33 rings", "6 6 14 15 20 26 27 rings" } } }, count { heavy-atom 33, 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 7 } } }