PC-Compounds ::= { { id { id cid 57390843 }, 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 }, element { p, p, p, p, p, 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, 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, b, 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 }, charge { { aid 18, value -1 }, { aid 20, value -1 }, { aid 26, value -1 }, { aid 28, value -1 }, { aid 31, value 1 }, { aid 32, value 1 }, { aid 33, value 1 }, { aid 34, value 1 }, { aid 35, value 1 }, { aid 118, value -1 } }, radical { { aid 118, type quartet } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 22, 23, 31, 31, 31, 31, 32, 32, 32, 32, 33, 33, 33, 33, 34, 34, 34, 34, 35, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 47, 48, 48, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 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, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 81, 81, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 108, 109, 109, 109, 110, 110, 110, 111, 111, 111, 112, 112, 112, 113, 113, 113, 114, 114, 114, 115, 115, 115 }, aid2 { 12, 16, 18, 19, 13, 17, 20, 21, 16, 24, 26, 27, 17, 25, 28, 29, 24, 25, 30, 118, 44, 46, 45, 47, 40, 196, 41, 197, 42, 198, 43, 199, 48, 49, 80, 82, 116, 117, 50, 51, 52, 127, 53, 54, 55, 128, 56, 57, 58, 129, 59, 60, 61, 130, 62, 63, 64, 131, 46, 80, 81, 47, 82, 83, 80, 116, 232, 82, 117, 234, 42, 44, 119, 43, 45, 120, 46, 121, 47, 122, 48, 123, 49, 124, 125, 126, 132, 133, 134, 135, 65, 136, 137, 66, 138, 139, 67, 140, 141, 68, 142, 143, 69, 144, 145, 70, 146, 147, 71, 148, 149, 72, 150, 151, 73, 152, 153, 74, 154, 155, 75, 156, 157, 76, 158, 159, 77, 160, 161, 78, 162, 163, 79, 164, 165, 84, 166, 167, 85, 168, 169, 86, 170, 171, 87, 172, 173, 88, 174, 175, 89, 176, 177, 90, 178, 179, 91, 180, 181, 92, 182, 183, 93, 184, 185, 94, 186, 187, 95, 188, 189, 96, 190, 191, 97, 192, 193, 98, 194, 195, 99, 200, 100, 201, 101, 202, 203, 102, 204, 205, 103, 206, 207, 104, 208, 209, 105, 210, 211, 106, 212, 213, 107, 214, 215, 108, 216, 217, 109, 218, 219, 110, 220, 221, 111, 222, 223, 112, 224, 225, 113, 226, 227, 114, 228, 229, 115, 230, 231, 116, 233, 117, 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 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, 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, 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 } }, stereo { tetrahedral { center 40, above 8, top 42, bottom 44, below 119, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 9, top 43, bottom 45, below 120, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 10, top 46, bottom 40, below 121, parity counterclockwise, type tetrahedral }, tetrahedral { center 43, above 11, top 47, bottom 41, below 122, parity counterclockwise, type tetrahedral }, tetrahedral { center 44, above 6, top 40, bottom 48, below 123, parity clockwise, type tetrahedral }, tetrahedral { center 45, above 7, top 41, bottom 49, below 124, parity clockwise, type tetrahedral }, tetrahedral { center 46, above 6, top 36, bottom 42, below 125, parity clockwise, type tetrahedral }, tetrahedral { center 47, above 7, top 37, bottom 43, below 126, parity clockwise, 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 }, conformers { { x { { 48909, 10, -4 }, { 112201, 10, -4 }, { 64732, 10, -4 }, { 96378, 10, -4 }, { 80555, 10, -4 }, { 30298, 10, -4 }, { 143902, 10, -4 }, { 1133, 10, -3 }, { 121302, 10, -4 }, { 4608, 10, -4 }, { 138902, 10, -4 }, { 43031, 10, -4 }, { 118079, 10, -4 }, { 39529, 10, -4 }, { 151151, 10, -4 }, { 54787, 10, -4 }, { 106324, 10, -4 }, { 56999, 10, -4 }, { 40819, 10, -4 }, { 120292, 10, -4 }, { 104111, 10, -4 }, { 22208, 10, -4 }, { 185035, 10, -4 }, { 74677, 10, -4 }, { 86433, 10, -4 }, { 65778, 10, -4 }, { 63687, 10, -4 }, { 97424, 10, -4 }, { 95333, 10, -4 }, { 72465, 10, -4 }, { 228555, 10, -4 }, { 312086, 10, -4 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-3 }, { 163951, 10, -4 }, { 172421, 10, -4 }, { 170151, 10, -4 }, { 223251, 10, -4 }, { 225521, 10, -4 }, { 23399, 10, -3 }, { 198621, 10, -4 }, { 192421, 10, -4 }, { 198621, 10, -4 }, { 260162, 10, -4 }, { 268631, 10, -4 }, { 266362, 10, -4 }, { 319462, 10, -4 }, { 321731, 10, -4 }, { 330201, 10, -4 }, { 294831, 10, -4 }, { 288631, 10, -4 }, { 294831, 10, -4 }, { 356372, 10, -4 }, { 364841, 10, -4 }, { 362572, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic }, aid1 { 36, 36, 37, 37, 38, 38, 39, 39, 40, 41, 42, 43, 44, 45, 46, 47, 81, 83, 99, 100 }, aid2 { 80, 81, 82, 83, 80, 116, 82, 117, 8, 9, 10, 11, 48, 49, 36, 37, 99, 100, 116, 117 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { 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 { 171, 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 26 }, { 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 11 }, { 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 61 }, { 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 '00000371F27FFE038000000000000000000000000001224000002040 00000000000000000000011E00100820000814E18006030003C007108840215650808000000002 000800800800408310020080000E40000F17229300C0F030020000000000000000000000000000 000000000000000000'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/C18H26BN4O25P5.5C12H27N/c19-49(32,45-52(37,38)47- 50(33,34)41-5-7-11(26)13(28)15(43-7)22-3-1-9(24)20-17(22)30)46-53(39,40)48-51( 35,36)42-6-8-12(27)14(29)16(44-8)23-4-2-10(25)21-18(23)31;5*1-4-7-10-13(11-8-5 -2)12-9-6-3/h1-4,7-8,11-16,26-29H,5-6H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H ,20,24,30)(H,21,25,31);5*4-12H2,1-3H3/q-1;;;;;/p+1/t7-,8-,11-,12-,13-,14-,15-, 16-;;;;;/m1...../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RSWNECINMHXFTL-WCEZFKSLSA-O" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1791.0463018" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C78H162BN9O25P5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1791.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B-]P(=O)(OP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=CC(=O)N C2=O)O)O)OP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O.CCCC[NH+](CC CC)CCCC.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.CCCC[NH+]( CCCC)CCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B-]P(=O)(OP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@ @H](O1)N2C=CC(=O)NC2=O)O)O)OP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H] (O3)N4C=CC(=O)NC4=O)O)O.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC )CCCC.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC" }, { 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 { 453, 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 "1791.0463018" } }, count { heavy-atom 118, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 6, tautomers -1 } } }