PC-Compounds ::= { { id { id cid 72681823 }, 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, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, 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, 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, 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, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 9, 10, 10, 11, 12, 13, 14, 15, 16, 17, 17, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 54, 55, 55, 55, 56, 56, 57, 57, 57, 58, 58, 59, 59, 59, 60, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 76, 76, 76, 77, 77, 77, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 89, 89, 89, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 95, 96, 96, 96, 97, 97, 98, 98, 98, 99, 99, 102, 102, 102, 103, 103, 103, 104, 104, 105, 105, 106, 106, 106, 107, 107, 107, 108, 109, 110, 110, 110, 111, 111, 111, 112, 112, 113, 113, 113, 114, 114, 114, 116, 116, 116, 117, 117, 117, 118, 119, 119, 119, 120, 120, 121, 121, 121, 122, 122, 122, 123, 123, 124, 124, 124, 125, 125, 125, 127, 127, 127, 128, 128, 128, 129, 129, 130, 130, 131, 131, 131, 134, 134, 134, 135, 135, 135, 137, 137, 137, 138, 138, 138, 139, 139, 140, 140, 140, 141, 141, 141, 142, 143, 143, 143, 144, 144, 144, 147, 147, 147, 148, 148, 148, 149, 149, 149, 150, 150, 151, 151, 151, 154, 154, 155, 155, 156, 156, 157, 157, 157, 158, 158, 159, 159, 159, 160, 160, 161, 161, 161, 162, 162, 163, 163, 164, 164, 165, 165, 165, 167, 167, 168, 168, 169, 169, 171, 172, 172, 173, 173, 174, 175, 175, 175 }, aid2 { 75, 78, 79, 88, 94, 298, 90, 95, 100, 101, 112, 343, 115, 118, 126, 132, 133, 136, 150, 368, 145, 146, 154, 371, 152, 153, 166, 382, 170, 383, 170, 171, 56, 79, 217, 66, 75, 222, 58, 95, 229, 69, 88, 234, 78, 85, 238, 81, 100, 252, 101, 103, 262, 91, 118, 265, 99, 126, 281, 90, 282, 283, 108, 109, 284, 114, 115, 294, 105, 307, 308, 120, 136, 309, 116, 146, 310, 127, 133, 311, 124, 145, 321, 132, 140, 329, 131, 152, 340, 143, 153, 347, 135, 171, 356, 158, 369, 370, 164, 374, 375, 167, 380, 381, 52, 53, 176, 177, 55, 178, 179, 57, 180, 181, 56, 72, 80, 182, 58, 183, 184, 78, 185, 59, 186, 187, 75, 188, 63, 189, 190, 61, 62, 191, 192, 64, 193, 194, 65, 195, 196, 68, 197, 198, 66, 199, 200, 67, 201, 202, 90, 203, 70, 204, 205, 71, 206, 207, 74, 79, 208, 73, 209, 210, 77, 211, 212, 89, 213, 214, 76, 215, 216, 83, 218, 219, 82, 220, 221, 84, 223, 224, 225, 226, 227, 86, 88, 228, 87, 230, 231, 92, 232, 233, 93, 235, 236, 94, 101, 237, 97, 239, 240, 98, 241, 242, 243, 244, 245, 96, 100, 246, 105, 247, 248, 102, 249, 250, 107, 251, 99, 110, 111, 253, 104, 108, 106, 254, 255, 112, 256, 121, 257, 258, 113, 115, 259, 109, 123, 260, 261, 125, 263, 264, 266, 267, 268, 269, 129, 270, 271, 272, 273, 274, 275, 276, 277, 130, 278, 279, 117, 132, 280, 119, 133, 285, 128, 286, 287, 120, 122, 288, 289, 141, 290, 291, 292, 293, 147, 148, 295, 139, 296, 126, 150, 297, 300, 301, 302, 136, 137, 299, 138, 303, 304, 142, 305, 155, 156, 134, 145, 306, 149, 312, 313, 144, 146, 314, 160, 315, 316, 158, 317, 318, 142, 319, 153, 157, 320, 322, 323, 324, 325, 152, 154, 326, 151, 327, 328, 330, 331, 332, 333, 334, 335, 159, 336, 337, 338, 339, 161, 341, 342, 165, 344, 162, 345, 163, 346, 170, 348, 349, 350, 351, 164, 352, 353, 168, 169, 167, 354, 355, 166, 357, 166, 358, 359, 360, 361, 362, 363, 364, 365, 172, 366, 173, 367, 175, 174, 372, 174, 373, 376, 377, 378, 379 }, order { double, double, double, double, single, single, double, double, double, double, single, single, double, double, double, double, double, double, single, single, double, double, single, single, double, double, 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, 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, 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, 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, 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, double, 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, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 54, above 56, top 72, bottom 80, below 182, parity any, type tetrahedral }, tetrahedral { center 56, above 27, top 54, bottom 78, below 185, parity any, type tetrahedral }, tetrahedral { center 58, above 29, top 55, bottom 75, below 188, parity any, type tetrahedral }, tetrahedral { center 66, above 28, top 64, bottom 90, below 203, parity any, type tetrahedral }, tetrahedral { center 69, above 30, top 74, bottom 79, below 208, parity any, type tetrahedral }, tetrahedral { center 81, above 32, top 86, bottom 88, below 228, parity any, type tetrahedral }, tetrahedral { center 85, above 31, top 94, bottom 101, below 237, parity any, type tetrahedral }, tetrahedral { center 91, above 34, top 96, bottom 100, below 246, parity any, type tetrahedral }, tetrahedral { center 94, above 5, top 85, bottom 107, below 251, parity any, type tetrahedral }, tetrahedral { center 99, above 35, top 95, bottom 112, below 256, parity any, type tetrahedral }, tetrahedral { center 103, above 33, top 113, bottom 115, below 259, parity any, type tetrahedral }, tetrahedral { center 114, above 38, top 117, bottom 132, below 280, parity any, type tetrahedral }, tetrahedral { center 116, above 41, top 119, bottom 133, below 285, parity any, type tetrahedral }, tetrahedral { center 120, above 40, top 118, bottom 141, below 290, parity any, type tetrahedral }, tetrahedral { center 124, above 43, top 126, bottom 150, below 297, parity any, type tetrahedral }, tetrahedral { center 127, above 42, top 136, bottom 137, below 299, parity any, type tetrahedral }, tetrahedral { center 131, above 45, top 134, bottom 145, below 306, parity any, type tetrahedral }, tetrahedral { center 135, above 47, top 144, bottom 146, below 314, parity any, type tetrahedral }, tetrahedral { center 140, above 44, top 153, bottom 157, below 320, parity any, type tetrahedral }, tetrahedral { center 143, above 46, top 152, bottom 154, below 326, parity any, type tetrahedral }, tetrahedral { center 154, above 20, top 143, bottom 165, below 344, parity any, type tetrahedral } }, 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, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383 }, conformers { { x { { 247386, 10, -4 }, { 172062, 10, -4 }, { 155133, 10, -4 }, { 122671, 10, -4 }, { 195204, 10, -4 }, { 277206, 10, -4 }, { 26649, 10, -3 }, { 105743, 10, -4 }, { 204524, 10, -4 }, { 237135, 10, -4 }, { 234344, 10, -4 }, { 124848, 10, -4 }, { 23667, 10, -3 }, { 215239, 10, -4 }, { 88349, 10, -4 }, { 95027, 10, 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aromatic, wavy, wavy, wavy, aromatic, wavy, wavy, aromatic, aromatic, aromatic, wavy, wavy, aromatic, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 37, 37, 54, 56, 58, 66, 69, 81, 85, 91, 94, 97, 97, 99, 103, 104, 104, 109, 114, 116, 120, 123, 124, 127, 129, 130, 130, 131, 135, 139, 140, 143, 154, 155, 156, 160, 160, 162, 163, 168, 169, 172, 173 }, aid2 { 108, 109, 80, 78, 55, 64, 74, 86, 101, 96, 5, 104, 108, 112, 113, 109, 123, 129, 117, 119, 141, 139, 150, 137, 142, 155, 156, 134, 144, 142, 157, 152, 20, 162, 163, 168, 169, 166, 166, 172, 173, 174, 174 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 485, 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 "2021.05.07" }, value ival 30 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 30 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 95 }, { 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 "2021.05.07" }, value binary '00000371F07FFE000000000000000000000000000001600000003060 C000000000005801F400001E00100800000D3CE19E063ECEF2C99200A80335F75C008280203122 2008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000 040000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C125H208N24O26/c1-13-16-18-20-22-24-26-28-30-32-3 4-39-55-90(108(130)158)134-111(161)92(56-40-35-33-31-29-27-25-23-21-19-17-14-2 )137-120(170)101(75-150)145-121(171)102(76-151)144-113(163)94(59-45-49-67-128) 138-124(174)106(81(10)152)148-119(169)100(73-103(156)157)141-112(162)93(58-44- 48-66-127)135-117(167)98(71-85-61-63-87(155)64-62-85)142-125(175)107(82(11)153 )149-123(173)105(79(8)15-3)147-114(164)95(60-46-50-68-129)136-118(168)99(72-86 -74-131-89-54-42-41-53-88(86)89)143-122(172)104(78(6)7)146-109(159)80(9)132-11 5(165)97(70-84-51-37-36-38-52-84)140-116(166)96(69-77(4)5)139-110(160)91(133-8 3(12)154)57-43-47-65-126/h36-38,41-42,51-54,61-64,74,77-82,90-102,104-107,131, 150-153,155H,13-35,39-40,43-50,55-60,65-73,75-76,126-129H2,1-12H3,(H2,130,158) (H,132,165)(H,133,154)(H,134,161)(H,135,167)(H,136,168)(H,137,170)(H,138,174)( H,139,160)(H,140,166)(H,141,162)(H,142,175)(H,143,172)(H,144,163)(H,145,171)(H ,146,159)(H,147,164)(H,148,169)(H,149,173)(H,156,157)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZXACJUOAJUIQKV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 9, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2462.5725177" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C125H208N24O26" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2463.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCCCC(C(=O)N)NC(=O)C(CCCCCCCCCCCCCC)NC(=O)C(CO)N C(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC 1=CC=C(C=C1)O)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=C C=C32)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC(C)C)NC(=O)C(CCCC N)NC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCCCC(C(=O)N)NC(=O)C(CCCCCCCCCCCCCC)NC(=O)C(CO)N C(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC 1=CC=C(C=C1)O)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=C C=C32)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC(C)C)NC(=O)C(CCCC N)NC(=O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 825, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2461.5691628" } }, count { heavy-atom 175, atom-chiral 21, atom-chiral-def 0, atom-chiral-undef 21, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }