PC-Compounds ::= { { id { id cid 67549512 }, 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, 66, 67, 68, 69 }, element { cl, f, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 27, 28, 28, 28, 29, 31, 31, 31, 32, 32, 33, 33, 34, 34, 36, 36, 36, 37, 38, 38 }, aid2 { 37, 39, 18, 19, 20, 21, 24, 36, 30, 35, 14, 15, 16, 26, 30, 57, 25, 29, 26, 29, 28, 60, 61, 35, 68, 69, 17, 40, 41, 18, 42, 43, 19, 44, 45, 20, 46, 47, 48, 49, 50, 51, 52, 53, 23, 24, 23, 25, 26, 54, 27, 27, 55, 30, 31, 56, 32, 35, 58, 59, 33, 34, 37, 62, 38, 63, 64, 65, 66, 39, 39, 67 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 28, above 12, top 31, bottom 30, below 56, parity counterclockwise, type tetrahedral } }, 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, 66, 67, 68, 69 }, conformers { { x { { -77853, 10, -4 }, { -74513, 10, -4 }, { 84496, 10, -4 }, { 31963, 10, -4 }, { 31557, 10, -4 }, { -39426, 10, -4 }, { -1619, 10, -4 }, { 64963, 10, -4 }, { -16536, 10, -4 }, { -15689, 10, -4 }, { -27765, 10, -4 }, { -33689, 10, -4 }, { -15829, 10, -4 }, { 60716, 10, -4 }, { 75473, 10, -4 }, { 69747, 10, -4 }, { 51731, 10, -4 }, { 79819, 10, -4 }, { 74239, 10, -4 }, { 39136, 10, -4 }, { 20248, 10, -4 }, { -3785, 10, -4 }, { 8351, 10, -4 }, { 20027, 10, -4 }, { -4137, 10, -4 }, { -16024, 10, -4 }, { 7916, 10, -4 }, { -24152, 10, -4 }, { -26873, 10, -4 }, { -27785, 10, -4 }, { -25274, 10, -4 }, { -39211, 10, -4 }, { -51171, 10, -4 }, { -39199, 10, -4 }, { -12933, 10, -4 }, { 30457, 10, -4 }, { -63121, 10, -4 }, { -51148, 10, -4 }, { -6311, 10, -3 }, { 55107, 10, -4 }, { 69317, 10, -4 }, { 71949, 10, -4 }, { 8416, 10, -3 }, { 78141, 10, -4 }, { 61746, 10, -4 }, { 48815, 10, -4 }, { 56973, 10, -4 }, { 71643, 10, -4 }, { 88059, 10, -4 }, { 78364, 10, -4 }, { 65876, 10, -4 }, { 41505, 10, -4 }, { 32865, 10, -4 }, { 9039, 10, -4 }, { 723, 10, -3 }, { -14102, 10, -4 }, { -7761, 10, -4 }, { -26406, 10, -4 }, { -3414, 10, -3 }, { -32355, 10, -4 }, { -31737, 10, -4 }, { -51347, 10, -4 }, { -30065, 10, -4 }, { 40568, 10, -4 }, { 26796, 10, -4 }, { 24506, 10, -4 }, { -51148, 10, -4 }, { -8515, 10, -4 }, { -2522, 10, -3 } }, y { { 13503, 10, -4 }, { 41746, 10, -4 }, { 22724, 10, -4 }, { -811, 10, -3 }, { 19253, 10, -4 }, { -24617, 10, -4 }, { -47293, 10, -4 }, { 2283, 10, -4 }, { -20763, 10, -4 }, { 19929, 10, -4 }, { -272, 10, -4 }, { -48638, 10, -4 }, { -50777, 10, -4 }, { -11002, 10, -4 }, { 1303, 10, -4 }, { 10238, 10, -4 }, { -17414, 10, -4 }, { 15282, 10, -4 }, { 24004, 10, -4 }, { -9187, 10, -4 }, { -118, 10, -3 }, { -774, 10, -4 }, { -7861, 10, -4 }, { 1251, 10, -3 }, { 13052, 10, -4 }, { -6851, 10, -4 }, { 19487, 10, -4 }, { -43249, 10, -4 }, { 12895, 10, -4 }, { -28495, 10, -4 }, { -50726, 10, -4 }, { 20311, 10, -4 }, { 14068, 10, -4 }, { 33749, 10, -4 }, { -49307, 10, -4 }, { 33274, 10, -4 }, { 21261, 10, -4 }, { 40944, 10, -4 }, { 34699, 10, -4 }, { -10318, 10, -4 }, { -175, 10, -2 }, { -3989, 10, -4 }, { -4118, 10, -4 }, { 5153, 10, -4 }, { 11533, 10, -4 }, { -27316, 10, -4 }, { -1907, 10, -3 }, { 20744, 10, -4 }, { 1458, 10, -3 }, { 2972, 10, -3 }, { 29763, 10, -4 }, { 778, 10, -4 }, { -14313, 10, -4 }, { -18534, 10, -4 }, { 30174, 10, -4 }, { -44157, 10, -4 }, { -25813, 10, -4 }, { -61504, 10, -4 }, { -47393, 10, -4 }, { -44026, 10, -4 }, { -58519, 10, -4 }, { 3619, 10, -4 }, { 3888, 10, -3 }, { 36994, 10, -4 }, { 38596, 10, -4 }, { 35408, 10, -4 }, { 51401, 10, -4 }, { -50123, 10, -4 }, { -52584, 10, -4 } }, z { { -6798, 10, -4 }, { 1568, 10, -4 }, { 3985, 10, -4 }, { -3061, 10, -4 }, { -7914, 10, -4 }, { 8748, 10, -4 }, { -7774, 10, -4 }, { 707, 10, -4 }, { 5412, 10, -4 }, { -1982, 10, -4 }, { 3188, 10, -4 }, { 19729, 10, -4 }, { -25485, 10, -4 }, { -3659, 10, -4 }, { 1093, 10, -3 }, { -10686, 10, -4 }, { 6868, 10, -4 }, { 15239, 10, -4 }, { -5871, 10, -4 }, { 9224, 10, -4 }, { -2803, 10, -4 }, { 205, 10, -4 }, { -8, 10, -3 }, { -5229, 10, -4 }, { -2229, 10, -4 }, { 2863, 10, -4 }, { -4927, 10, -4 }, { 9997, 10, -4 }, { 713, 10, -4 }, { 8097, 10, -4 }, { -3333, 10, -4 }, { 92, 10, -3 }, { -2618, 10, -4 }, { 466, 10, -3 }, { -12083, 10, -4 }, { -10287, 10, -4 }, { -2416, 10, -4 }, { 486, 10, -3 }, { 1324, 10, -4 }, { -13069, 10, -4 }, { -5729, 10, -4 }, { 19835, 10, -4 }, { 697, 10, -3 }, { -15605, 10, -4 }, { -18065, 10, -4 }, { 3139, 10, -4 }, { 1633, 10, -3 }, { 20102, 10, -4 }, { 22412, 10, -4 }, { -14246, 10, -4 }, { -1723, 10, -4 }, { 13128, 10, -4 }, { 16621, 10, -4 }, { 1732, 10, -4 }, { -6754, 10, -4 }, { 14264, 10, -4 }, { 5196, 10, -4 }, { -1566, 10, -4 }, { -8876, 10, -4 }, { 28724, 10, -4 }, { 21304, 10, -4 }, { -5657, 10, -4 }, { 7569, 10, -4 }, { -12255, 10, -4 }, { -1441, 10, -4 }, { -19231, 10, -4 }, { 7791, 10, -4 }, { -32487, 10, -4 }, { -28883, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0406B94800000010" }, { 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 { 1117177, 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 { 76159, 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 { "10050765 1 18191592050125462588", "10190206 1 18270948112776182183", "10940486 97 18335425715620895052", "11007060 377 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label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 73797, 10, -2 }, { 2143, 10, -2 }, { 747, 10, -2 }, { 121, 10, -2 }, { 269, 10, -1 }, { 1091, 10, -2 }, { 14, 10, -2 }, { -2399, 10, -2 }, { -28, 10, -1 }, { -1255, 10, -2 }, { 94, 10, -2 }, { 47, 10, -2 }, { 127, 10, -2 }, { -23, 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 { 1570337, 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 { 4119, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 16, 33, 34, 14, 37, 31, 38, 12, 29, 21, 20, 40, 10, 28, 24, 9, 2, 30, 25, 41, 35, 27, 32, 19, 39, 5, 23, 15, 18, 26, 17, 36, 7, 4, 11, 22, 13, 8, 3, 6, 1 } } } } }, 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 { "46", "1 -0.18", "10 -0.62", "11 -0.62", "12 -0.99", "13 -0.8", "14 0.27", "15 0.27", "16 0.27", "18 0.28", "19 0.28", "2 -0.19", "20 0.28", "21 0.08", "23 -0.15", "24 0.08", "25 0.31", "26 0.43", "27 -0.15", "28 0.33", "29 0.62", "3 -0.56", "30 0.57", "31 0.06", "33 -0.15", "34 -0.15", "35 0.57", "36 0.28", "37 0.18", "38 -0.15", "39 0.19", "4 -0.36", "5 -0.36", "54 0.15", "55 0.15", "57 0.37", "6 -0.57", "60 0.36", "61 0.36", "62 0.15", "63 0.15", "67 0.15", "68 0.37", "69 0.37", "7 -0.57", "8 -0.81", "9 -0.55" } }, { 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 { 132, 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 { "15", "1 12 cation", "1 12 donor", "1 13 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 9 donor", "3 10 11 29 cation", "6 10 11 22 25 26 29 rings", "6 21 22 23 24 25 27 rings", "6 3 8 15 16 18 19 rings", "6 32 33 34 37 38 39 rings" } } }, count { heavy-atom 39, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 36 } } }