PC-Compounds ::= { { id { id cid 16070025 }, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135 }, element { mg, o, o, o, o, 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, 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, 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 }, charge { { aid 1, value 2 }, { aid 9, value -1 }, { aid 10, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 20, 20, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 35, 35, 35, 35, 36, 37, 37, 37, 38, 38, 38, 38, 39, 39, 39, 40, 40, 41, 41, 41, 42, 42, 43, 43, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65 }, aid2 { 9, 10, 21, 28, 57, 28, 34, 58, 34, 53, 14, 19, 17, 24, 27, 31, 36, 44, 13, 14, 16, 66, 19, 22, 67, 15, 17, 18, 25, 68, 69, 20, 21, 28, 70, 26, 21, 23, 71, 72, 73, 24, 29, 32, 34, 74, 75, 27, 76, 30, 77, 78, 79, 33, 46, 33, 42, 36, 80, 53, 37, 41, 51, 81, 43, 39, 82, 83, 40, 45, 52, 84, 40, 85, 86, 87, 88, 47, 89, 90, 44, 91, 48, 54, 48, 49, 92, 93, 94, 95, 96, 50, 97, 98, 59, 56, 99, 100, 55, 101, 102, 103, 104, 105, 106, 107, 108, 109, 62, 110, 111, 63, 64, 112, 60, 113, 114, 115, 116, 117, 61, 118, 119, 120, 121, 122, 61, 65, 123, 130, 131, 132, 124, 125, 126, 127, 128, 129, 133, 134, 135 }, order { ionic, ionic, double, single, single, double, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, 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, 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, single, 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 } }, stereo { tetrahedral { center 12, above 13, top 14, bottom 16, below 66, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 19, bottom 22, below 67, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 15, top 28, bottom 21, below 70, parity counterclockwise, type tetrahedral }, tetrahedral { center 35, above 37, top 41, bottom 51, below 81, parity clockwise, type tetrahedral }, tetrahedral { center 38, above 40, top 52, bottom 45, below 84, parity counterclockwise, type tetrahedral }, planar { left 60, ltop 56, lbottom 65, right 61, rtop 123, rbottom 58, parity opposite, type planar } }, coords { { type { twod, computed, units-unknown }, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135 }, conformers { { x { { 66129, 10, -4 }, { 8011, 10, -3 }, { 103151, 10, -4 }, { 105207, 10, -4 }, { 130207, 10, -4 }, { 11978, 10, -3 }, { 59434, 10, -4 }, { 80994, 10, -4 }, { 66504, 10, -4 }, { 66181, 10, -4 }, { 51995, 10, -4 }, { 95825, 10, -4 }, { 95825, 10, -4 }, { 86794, 10, -4 }, { 83903, 10, -4 }, { 10381, 10, -3 }, { 74242, 10, -4 }, { 89285, 10, -4 }, { 86471, 10, -4 }, { 71334, 10, -4 }, { 79404, 10, -4 }, { 103783, 10, -4 }, { 61672, 10, -4 }, { 58764, 10, -4 }, { 113016, 10, -4 }, { 83579, 10, -4 }, { 74242, 10, -4 }, { 99214, 10, -4 }, { 55786, 10, -4 }, { 71011, 10, -4 }, { 58442, 10, -4 }, { 49426, 10, -4 }, { 6135, 10, -3 }, { 121001, 10, -4 }, { 224146, 10, -4 }, { 46519, 10, -4 }, { 216161, 10, -4 }, { 189764, 10, -4 }, { 206955, 10, -4 }, { 19897, 10, -3 }, { 233352, 10, -4 }, { 49104, 10, -4 }, { 37182, 10, -4 }, { 46519, 10, -4 }, { 181779, 10, -4 }, { 76767, 10, -4 }, { 241337, 10, -4 }, { 37182, 10, -4 }, { 172573, 10, -4 }, { 250543, 10, -4 }, { 222925, 10, -4 }, { 188543, 10, -4 }, { 55423, 10, -4 }, { 29223, 10, -4 }, { 258528, 10, -4 }, { 164588, 10, -4 }, { 11308, 10, -3 }, { 138192, 10, -4 }, { 29223, 10, -4 }, { 155382, 10, -4 }, { 147397, 10, -4 }, { 2, 10, 0 }, { 267734, 10, -4 }, { 257307, 10, -4 }, { 154161, 10, -4 }, { 94693, 10, -4 }, { 94651, 10, -4 }, { 99274, 10, -4 }, { 107185, 10, -4 }, { 92563, 10, -4 }, { 107537, 10, -4 }, { 108716, 10, -4 }, { 100028, 10, -4 }, { 117551, 10, -4 }, { 10964, 10, -3 }, { 87944, 10, -4 }, { 50774, 10, -4 }, { 52136, 10, -4 }, { 60798, 10, -4 }, { 45064, 10, -4 }, { 218438, 10, -4 }, { 220697, 10, -4 }, { 212786, 10, -4 }, { 194715, 10, -4 }, { 20242, 10, -3 }, { 210331, 10, -4 }, { 203506, 10, -4 }, { 195595, 10, -4 }, { 237887, 10, -4 }, { 229976, 10, -4 }, { 4472, 10, -3 }, { 186315, 10, -4 }, { 178404, 10, -4 }, { 81837, 10, -4 }, { 80336, 10, -4 }, { 71697, 10, -4 }, { 236802, 10, -4 }, { 244713, 10, -4 }, { 168038, 10, -4 }, { 175949, 10, -4 }, { 255078, 10, -4 }, { 247167, 10, -4 }, { 216771, 10, -4 }, { 222168, 10, -4 }, { 229079, 10, -4 }, { 18239, 10, -3 }, { 187786, 10, -4 }, { 194697, 10, -4 }, { 49261, 10, -4 }, { 2587, 10, -3 }, { 33777, 10, -4 }, { 25282, 10, -3 }, { 169124, 10, -4 }, { 161213, 10, -4 }, { 112344, 10, -4 }, { 119237, 10, -4 }, { 113816, 10, -4 }, { 133656, 10, -4 }, { 141567, 10, -4 }, { 32977, 10, -4 }, { 24288, 10, -4 }, { 25469, 10, -4 }, { 148154, 10, -4 }, { 270155, 10, -4 }, { 273442, 10, -4 }, { 265313, 10, -4 }, { 251153, 10, -4 }, { 25655, 10, -3 }, { 26346, 10, -3 }, { 22396, 10, -4 }, { 14282, 10, -4 }, { 17604, 10, -4 }, { 148008, 10, -4 }, { 153404, 10, -4 }, { 160315, 10, -4 } }, y { { -1191, 10, -4 }, { -44966, 10, -4 }, { -3603, 10, -3 }, { -18832, 10, -4 }, { -9662, 10, -4 }, { -23492, 10, -4 }, { 44966, 10, -4 }, { -924, 10, -4 }, { -14139, 10, -4 }, { 1229, 10, -3 }, { -924, 10, -4 }, { -5432, 10, -4 }, { 4228, 10, -4 }, { -8017, 10, -4 }, { -17355, 10, -4 }, { -11452, 10, -4 }, { -1994, 10, -3 }, { -2565, 10, -3 }, { 6814, 10, -4 }, { -29278, 10, -4 }, { -34991, 10, -4 }, { 10284, 10, -4 }, { -29278, 10, -4 }, { -20263, 10, -4 }, { -7547, 10, -4 }, { 15829, 10, -4 }, { 18737, 10, -4 }, { -26837, 10, -4 }, { -37362, 10, -4 }, { 27752, 10, -4 }, { 18414, 10, -4 }, { -17355, 10, -4 }, { 27752, 10, -4 }, { -13567, 10, -4 }, { -26256, 10, -4 }, { -834, 10, -3 }, { -20236, 10, -4 }, { -22026, 10, -4 }, { -24141, 10, -4 }, { -18121, 10, -4 }, { -22351, 10, -4 }, { 15829, 10, -4 }, { -5754, 10, -4 }, { 649, 10, -3 }, { -16006, 10, -4 }, { 35929, 10, -4 }, { -28371, 10, -4 }, { 3906, 10, -4 }, { -19911, 10, -4 }, { -24466, 10, -4 }, { -36181, 10, -4 }, { -31952, 10, -4 }, { 35806, 10, -4 }, { -11809, 10, -4 }, { -30486, 10, -4 }, { -13891, 10, -4 }, { -37217, 10, -4 }, { -15682, 10, -4 }, { 9961, 10, -4 }, { -17797, 10, -4 }, { -11777, 10, -4 }, { -7944, 10, -4 }, { -2658, 10, -3 }, { -40411, 10, -4 }, { -27722, 10, -4 }, { -11528, 10, -4 }, { 10316, 10, -4 }, { -15679, 10, -4 }, { -16653, 10, -4 }, { -20388, 10, -4 }, { 535, 10, -3 }, { 14039, 10, -4 }, { 15218, 10, -4 }, { -332, 10, -3 }, { -2346, 10, -4 }, { 20232, 10, -4 }, { -33713, 10, -4 }, { -42374, 10, -4 }, { -41011, 10, -4 }, { -21761, 10, -4 }, { -28677, 10, -4 }, { -16009, 10, -4 }, { -15035, 10, -4 }, { -25759, 10, -4 }, { -28368, 10, -4 }, { -29342, 10, -4 }, { -13894, 10, -4 }, { -12921, 10, -4 }, { -18124, 10, -4 }, { -1715, 10, -3 }, { 20213, 10, -4 }, { -11779, 10, -4 }, { -10806, 10, -4 }, { 3236, 10, -3 }, { 40999, 10, -4 }, { 39498, 10, -4 }, { -32598, 10, -4 }, { -33571, 10, -4 }, { -24139, 10, -4 }, { -25112, 10, -4 }, { -20238, 10, -4 }, { -19265, 10, -4 }, { -35424, 10, -4 }, { -42335, 10, -4 }, { -36938, 10, -4 }, { -31194, 10, -4 }, { -38105, 10, -4 }, { -32708, 10, -4 }, { 3512, 10, -3 }, { -17024, 10, -4 }, { -16017, 10, -4 }, { -32907, 10, -4 }, { -9664, 10, -4 }, { -8691, 10, -4 }, { -43373, 10, -4 }, { -37953, 10, -4 }, { -31061, 10, -4 }, { -19909, 10, -4 }, { -20882, 10, -4 }, { 14895, 10, -4 }, { 13715, 10, -4 }, { 5026, 10, -4 }, { -5623, 10, -4 }, { -32288, 10, -4 }, { -24159, 10, -4 }, { -20873, 10, -4 }, { -39654, 10, -4 }, { -46565, 10, -4 }, { -41168, 10, -4 }, { -2226, 10, -4 }, { -5548, 10, -4 }, { -13662, 10, -4 }, { -26965, 10, -4 }, { -33875, 10, -4 }, { -28479, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 17, 18, 19, 20, 23, 24, 26, 27, 30, 31, 31, 32, 35, 38, 42 }, aid2 { 14, 19, 17, 24, 27, 31, 36, 44, 16, 22, 15, 17, 20, 28, 26, 23, 24, 32, 27, 30, 33, 33, 42, 36, 51, 52, 44 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 213, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 22 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07FB8000000200000000000000000000001E20408100000 00000000160000818000001E00000000000D0CA19E02028892081400A803ACF2CC008280202502 200098213044D808247EC8B59186118864E000C8E947BCD9F39E80000000000000000000000000 000001200001000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "magnesium;methyl (3R,21S,22S)-11-ethyl-16-formyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E ,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diaza-7,24-diazani dahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,1 6,18,20(23)-decaene-3-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "magnesium;(3R,21S,22S)-11-ethyl-16-formyl-12,17,21,26-tetr amethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]pro pyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexaco sa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "magnesium;methyl (3R,21S,22S)-11-ethyl-16-formyl-12,17,21,26-tetramethyl- 4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexade c-2-enoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.1 10,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13( 25),14,16,18,20(23)-decaene-3-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "magnesium;methyl (3R,21S,22S)-11-ethyl-16-formyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E ,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diaza-7,24-diazani dahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,1 6,18,20(23)-decaene-3-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "magnesium;methyl (3R,21S,22S)-11-ethyl-16-methanoyl-12,17,21,26-tetramethyl-4-oxidanylidene-22 -[3-oxidanylidene-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-2 3,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5 ,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "magnesium;(3R,21S,22S)-11-ethyl-16-formyl-4-keto-22-[3-ket o-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-12,17,21,26-tetra methyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexa cosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C54H71N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36( 9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48 )49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13 -16-30(2)3;/h24,26-32,35,39,50H,12-23,25H2,1-11H3,(H-,55,56,57,58,59,61);/q-1; +2/p-1/b33-24+;/t31-,32-,35+,39+,50-;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QXWRYZIMSXOOPY-SKHCYZARSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "894.5145777" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C54H70MgN4O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "895.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=N5)C=C6C(=C(C(= C2)[N-]6)C=O)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C.[Mg+ 2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C 6C(=C(C(=C2)[N-]6)C=O)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@ H](C4=O)C(=O)OC)C)C.[Mg+2]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 114, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "894.5145777" } }, count { heavy-atom 65, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }