PC-Compounds ::= { { id { id cid 70778391 }, 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, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 5, 10, 12, 8, 9, 11, 14, 17, 21, 6, 7, 25, 8, 26, 27, 9, 28, 29, 30, 31, 32, 33, 13, 34, 35, 36, 37, 38, 14, 15, 39, 40, 16, 18, 19, 20, 41, 20, 42, 22, 43, 23, 44, 45, 46, 47, 48, 24, 49, 24, 50, 51 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, 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, 48, 49, 50, 51 }, conformers { { x { { -2045, 10, -3 }, { -8358, 10, -4 }, { -48165, 10, -4 }, { 6401, 10, -4 }, { -19565, 10, -4 }, { -30006, 10, -4 }, { -2593, 10, -3 }, { -42373, 10, -4 }, { -38438, 10, -4 }, { 4656, 10, -4 }, { -60264, 10, -4 }, { -9821, 10, -4 }, { 12112, 10, -4 }, { 2081, 10, -4 }, { 2564, 10, -3 }, { 10763, 10, -4 }, { 17705, 10, -4 }, { 26864, 10, -4 }, { 36923, 10, -4 }, { 20649, 10, -4 }, { 123, 10, -4 }, { 39371, 10, -4 }, { 49429, 10, -4 }, { 50653, 10, -4 }, { -16034, 10, -4 }, { -25649, 10, -4 }, { -33242, 10, -4 }, { -28756, 10, -4 }, { -18702, 10, -4 }, { -39705, 10, -4 }, { -49738, 10, -4 }, { -42915, 10, -4 }, { -35583, 10, -4 }, { 3149, 10, -4 }, { 1083, 10, -3 }, { -64871, 10, -4 }, { -58232, 10, -4 }, { -67723, 10, -4 }, { 13322, 10, -4 }, { 6075, 10, -4 }, { 10068, 10, -4 }, { 22731, 10, -4 }, { 18142, 10, -4 }, { 36093, 10, -4 }, { 29001, 10, -4 }, { 405, 10, -4 }, { -10195, 10, -4 }, { 5537, 10, -4 }, { 40323, 10, -4 }, { 58214, 10, -4 }, { 60391, 10, -4 } }, y { { -2004, 10, -3 }, { -1542, 10, -4 }, { 12672, 10, -4 }, { -31282, 10, -4 }, { 7488, 10, -4 }, { 2403, 10, -4 }, { 9552, 10, -4 }, { 11403, 10, -4 }, { 18308, 10, -4 }, { 3982, 10, -4 }, { 20884, 10, -4 }, { -14836, 10, -4 }, { 10219, 10, -4 }, { -23481, 10, -4 }, { 15694, 10, -4 }, { -25314, 10, -4 }, { -38072, 10, -4 }, { 28922, 10, -4 }, { 7524, 10, -4 }, { -34544, 10, -4 }, { -32311, 10, -4 }, { 33981, 10, -4 }, { 12581, 10, -4 }, { 2581, 10, -3 }, { 17277, 10, -4 }, { 2022, 10, -4 }, { -7809, 10, -4 }, { 67, 10, -4 }, { 14253, 10, -4 }, { 21254, 10, -4 }, { 6977, 10, -4 }, { 18945, 10, -4 }, { 28498, 10, -4 }, { 11332, 10, -4 }, { -3858, 10, -4 }, { 21428, 10, -4 }, { 31094, 10, -4 }, { 16425, 10, -4 }, { 3004, 10, -4 }, { 18312, 10, -4 }, { -20577, 10, -4 }, { -44814, 10, -4 }, { 35377, 10, -4 }, { -2803, 10, -4 }, { -38226, 10, -4 }, { -22484, 10, -4 }, { -35634, 10, -4 }, { -39562, 10, -4 }, { 44279, 10, -4 }, { 6218, 10, -4 }, { 29747, 10, -4 } }, z { { -637, 10, -3 }, { 127, 10, -3 }, { -1246, 10, -4 }, { 6995, 10, -4 }, { 2105, 10, -4 }, { 12048, 10, -4 }, { -11638, 10, -4 }, { 122, 10, -2 }, { -10709, 10, -4 }, { 5144, 10, -4 }, { -85, 10, -3 }, { -2997, 10, -4 }, { -6629, 10, -4 }, { -3411, 10, -4 }, { -2792, 10, -4 }, { -13946, 10, -4 }, { 326, 10, -3 }, { 1461, 10, -4 }, { -3499, 10, -4 }, { -9725, 10, -4 }, { 19985, 10, -4 }, { 5005, 10, -4 }, { 45, 10, -4 }, { 4297, 10, -4 }, { 5615, 10, -4 }, { 22111, 10, -4 }, { 9758, 10, -4 }, { -16332, 10, -4 }, { -18421, 10, -4 }, { 16253, 10, -4 }, { 19017, 10, -4 }, { -20702, 10, -4 }, { -7776, 10, -4 }, { 13153, 10, -4 }, { 9638, 10, -4 }, { -10776, 10, -4 }, { 2577, 10, -4 }, { 5823, 10, -4 }, { -14785, 10, -4 }, { -10948, 10, -4 }, { -23642, 10, -4 }, { 10064, 10, -4 }, { 2073, 10, -4 }, { -6778, 10, -4 }, { -15514, 10, -4 }, { 24755, 10, -4 }, { 18585, 10, -4 }, { 26113, 10, -4 }, { 8321, 10, -4 }, { -5, 10, -2 }, { 7059, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0437FE1700000001" }, { 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 { 513273, 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 { 30447, 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 { "10411042 1 17619349805783201094", "10675989 125 18343304734663477680", "1100329 8 18339079290150452858", "11370993 70 18340764957318235036", "12160290 23 17693406698337910951", "12549972 3 17534365352870151537", "12592029 89 18409168779273874938", "12730499 353 18410301285410442505", "12788726 201 17692231346499739098", "13004483 165 17257651647606103914", "13140716 1 18410575106501983834", "133893 2 17975658802278926551", "138480 1 17979356361399426598", "13955234 65 18337957762366674571", "14955137 171 17191263753948728971", "15230672 131 18335146436622322524", "15664445 248 17695917630946375303", "167882 2 18339359664997707607", "17913733 40 18341348746589938793", "1813 80 17482836666939878519", "18785283 64 18335420114840647974", "20197701 30 18411699932313659112", "20554085 129 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value fvec { { 4731, 10, -1 }, { 992, 10, -2 }, { 519, 10, -2 }, { 124, 10, -2 }, { 534, 10, -2 }, { 432, 10, -2 }, { 22, 10, -2 }, { -1322, 10, -2 }, { 42, 10, -2 }, { -471, 10, -2 }, { 48, 10, -2 }, { 54, 10, -2 }, { 7, 10, -1 }, { 94, 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 { 993675, 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 { 2674, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 7, 81, 96, 86, 31, 101, 75, 51, 73, 102, 89, 41, 12, 72, 103, 77, 48, 63, 69, 59, 10, 98, 83, 93, 55, 38, 74, 8, 23, 91, 42, 9, 70, 61, 53, 97, 104, 18, 90, 57, 84, 5, 36, 3, 19, 82, 39, 87, 62, 80, 28, 68, 33, 46, 6, 58, 79, 16, 50, 4, 21, 44, 52, 67, 20, 85, 11, 45, 30, 64, 76, 65, 15, 24, 40, 14, 92, 95, 25, 56, 26, 78, 47, 100, 60, 54, 34, 66, 29, 99, 17, 32, 27, 2, 13, 43, 94, 37, 22, 35, 49, 71, 88 } } } } }, 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 { "30", "1 -0.57", "10 0.3", "11 0.27", "12 0.71", "13 0.14", "14 -0.24", "15 -0.14", "16 -0.15", "17 -0.3", "18 -0.15", "19 -0.15", "2 -0.66", "20 -0.15", "21 0.26", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.81", "4 0.05", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 0.3", "50 0.15", "51 0.15", "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 { 72, 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 { "6", "1 1 acceptor", "1 3 cation", "1 4 cation", "5 4 14 16 17 20 rings", "6 15 18 19 22 23 24 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 24, 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 } } }