PC-Compound ::= { id { id cid 44606373 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 38, 43, 43, 44, 45, 45, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 59, 60, 60, 61, 61, 62, 63, 64, 65, 65, 66, 67, 67, 68, 68, 69, 70, 71, 72, 73, 74, 75, 76, 76, 77, 78, 79, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 86, 87, 87, 88, 88, 89, 90, 91, 91, 92, 92, 93, 93, 94, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 103, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 108, 109, 109, 110, 110, 111, 111, 112, 112, 113, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 118, 118, 119, 119, 120, 120, 123, 123, 123, 124, 124, 124, 125, 125, 125, 126, 126, 126, 127, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 133, 134, 134, 134, 135, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 141, 142, 142, 142, 143, 143, 143, 144, 144, 144, 145, 145, 145, 146, 146, 146, 147, 147, 147, 148, 148, 148, 149, 149, 149, 150, 150, 150, 151, 151, 151, 152, 152, 152, 153, 153, 153, 154, 154, 154, 155, 155, 155, 156, 156, 156, 157, 157, 157, 158, 158, 158, 159, 159, 159, 160, 160, 160, 161, 161, 161, 162, 162, 162, 163, 163, 163, 164, 164, 164, 165, 165, 165, 166, 166, 166 }, aid2 { 39, 81, 40, 82, 42, 84, 41, 83, 39, 40, 41, 42, 96, 105, 95, 106, 98, 107, 97, 108, 121, 131, 132, 122, 133, 134, 17, 20, 21, 22, 18, 19, 21, 23, 20, 25, 27, 19, 24, 28, 39, 41, 40, 42, 26, 23, 31, 32, 30, 36, 29, 35, 29, 30, 33, 38, 34, 37, 43, 44, 33, 45, 34, 46, 48, 47, 38, 50, 37, 49, 53, 54, 44, 55, 56, 46, 51, 52, 52, 58, 51, 57, 56, 60, 55, 59, 65, 66, 58, 63, 57, 64, 61, 62, 67, 68, 64, 70, 63, 69, 62, 70, 69, 74, 73, 66, 71, 72, 71, 73, 72, 74, 77, 76, 75, 75, 79, 78, 80, 77, 79, 78, 80, 80, 85, 169, 170, 86, 167, 168, 88, 171, 172, 87, 173, 174, 86, 90, 89, 91, 93, 92, 94, 99, 100, 97, 175, 98, 176, 95, 177, 96, 178, 101, 102, 101, 102, 103, 104, 179, 180, 109, 111, 110, 112, 113, 183, 184, 114, 181, 182, 115, 187, 188, 116, 185, 186, 117, 189, 118, 190, 119, 191, 120, 192, 123, 193, 194, 124, 195, 196, 125, 197, 198, 126, 199, 200, 121, 201, 122, 202, 121, 203, 122, 204, 128, 205, 206, 127, 207, 208, 130, 209, 210, 129, 211, 212, 136, 213, 214, 135, 215, 216, 138, 217, 218, 137, 219, 220, 224, 225, 226, 221, 222, 223, 227, 228, 229, 230, 231, 232, 140, 233, 234, 139, 235, 236, 142, 237, 238, 141, 239, 240, 143, 241, 242, 144, 243, 244, 145, 245, 246, 146, 247, 248, 147, 251, 252, 148, 249, 250, 149, 255, 256, 150, 253, 254, 151, 257, 258, 152, 259, 260, 153, 261, 262, 154, 263, 264, 155, 265, 266, 156, 267, 268, 157, 269, 270, 158, 271, 272, 159, 275, 276, 160, 273, 274, 161, 279, 280, 162, 277, 278, 163, 281, 282, 164, 283, 284, 165, 285, 286, 166, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300 }, order { 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, double, single, double, double, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, double, single, single, double, single, double, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, double, double, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, triple, triple, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, double, single, double, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 15, above 17, top 20, bottom 21, below 22, parity any, type tetrahedral }, tetrahedral { center 16, above 18, top 19, bottom 21, below 23, parity any, type tetrahedral }, tetrahedral { center 17, above 15, top 20, bottom 25, below 27, parity any, type tetrahedral }, tetrahedral { center 18, above 16, top 19, bottom 24, below 28, parity any, type tetrahedral }, tetrahedral { center 19, above 16, top 18, bottom 39, below 41, parity any, type tetrahedral }, tetrahedral { center 20, above 15, top 17, bottom 40, below 42, parity any, type tetrahedral }, planar { left 85, ltop 81, lbottom 90, right 86, rtop 82, rbottom 89, parity same, 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, 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 }, conformers { { x { { 156299, 10, -4 }, { 117568, 10, -4 }, { 131245, 10, -4 }, { 171926, 10, -4 }, { 167874, 10, -4 }, { 10637, 10, -3 }, { 160687, 10, -4 }, { 135917, 10, -4 }, { 196218, 10, -4 }, { 117617, 10, -4 }, { 207807, 10, -4 }, { 150154, 10, -4 }, { 116656, 10, -4 }, { 154703, 10, -4 }, { 12831, 10, -3 }, { 14591, 10, -3 }, { 11965, 10, -3 }, { 154971, 10, -4 }, { 154893, 10, -4 }, { 119648, 10, -4 }, { 136971, 10, -4 }, { 128471, 10, -4 }, { 138351, 10, -4 }, { 154971, 10, -4 }, { 11965, 10, -3 }, { 136971, 10, -4 }, { 11055, 10, -3 }, { 160331, 10, -4 }, { 12831, 10, -3 }, { 14591, 10, -3 }, { 119491, 10, -4 }, { 147048, 10, -4 }, { 11047, 10, -3 }, { 156811, 10, -4 }, { 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93, 92, 94, 97, 98, 95, 96, 101, 102, 101, 102, 109, 111, 110, 112, 117, 118, 119, 120, 121, 122, 121, 122 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 801, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 14 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release 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urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C152H134N2O12" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 218069656, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCCCCCCCCCOC1=CC(=CC(=C1)COC(=O)C23C(=O)OCC(=C(COC(=O)C4(C 56C47C8=C9C1=C4C%10=C%11C%12=C%13C%14=C%15C%12=C%12C%10=C%10C1=C1C9=C5C5=C9C6= C6C%16=C%17C9=C9C%18=C%17C%17=C(C%14=C%14C%17=C%16C%16=C%17C%14=C%13C%13=C%11C 4=C8C2(C3%13%17)C7=C%166)C2=C%15C3=C%12C%10=C4C1=C5C9=C4C3=C2%18)C(=O)OCC1=CC( =CC(=C1)OCCCCCCCCCCCC)OCCCCCCCCCCCC)C#CC1=CC=C(C=C1)N(C)C)C#CC1=CC=C(C=C1)N(C) C)OCCCCCCCCCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCCCCCCCCCOC1=CC(=CC(=C1)COC(=O)C23C(=O)OC/C(=C(\COC(=O)C4 (C56C47C8=C9C1=C4C%10=C%11C%12=C%13C%14=C%15C%12=C%12C%10=C%10C1=C1C9=C5C5=C9C 6=C6C%16=C%17C9=C9C%18=C%17C%17=C(C%14=C%14C%17=C%16C%16=C%17C%14=C%13C%13=C%1 1C4=C8C2(C3%13%17)C7=C%166)C2=C%15C3=C%12C%10=C4C1=C5C9=C4C3=C2%18)C(=O)OCC1=C C(=CC(=C1)OCCCCCCCCCCCC)OCCCCCCCCCCCC)/C#CC1=CC=C(C=C1)N(C)C)/C#CC1=CC=C(C=C1) N(C)C)OCCCCCCCCCCCC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 149, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 2178993678, 10, -6 } } }, count { heavy-atom 166, atom-chiral 6, atom-chiral-def 0, atom-chiral-undef 6, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }