PC-Compound ::= { id { id cid 16150833 }, 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 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 29, 30, 30, 30, 30, 31, 31, 31, 31, 32, 32, 32, 32, 33, 33, 33, 33, 34, 34, 34, 34, 35, 35, 35, 35, 36, 36, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 61, 61, 62, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 67, 68, 68, 69, 69, 70, 70, 71, 71, 72, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 78, 79, 80, 81, 82, 83, 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, 99, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 104, 104, 105, 105, 106, 106, 107, 107, 108, 108, 109, 109, 110, 110, 111, 111, 112, 112, 113, 113, 114, 114, 115, 115, 116, 116, 117, 117, 118, 118, 119, 119, 120, 120, 121, 121, 122, 122, 123, 123, 124, 124, 125, 125, 125, 126, 126, 126, 127, 127, 127, 128, 128, 128, 129, 129, 130, 130, 131, 131, 132, 132, 133, 133, 134, 135, 135, 136, 137, 137, 138, 138, 139, 139, 140, 140, 141, 141, 142, 143, 143, 144 }, aid2 { 54, 94, 53, 93, 55, 96, 56, 95, 57, 98, 58, 97, 60, 100, 59, 99, 106, 113, 105, 114, 108, 116, 107, 115, 110, 118, 109, 117, 112, 119, 111, 120, 122, 125, 121, 126, 124, 127, 123, 128, 130, 133, 129, 134, 132, 135, 131, 136, 85, 89, 101, 86, 90, 102, 87, 91, 103, 88, 92, 104, 37, 39, 145, 146, 38, 40, 147, 148, 41, 45, 149, 150, 42, 46, 151, 152, 43, 47, 153, 154, 44, 48, 155, 156, 49, 51, 157, 158, 50, 52, 159, 160, 54, 62, 53, 61, 55, 63, 56, 64, 57, 65, 58, 66, 60, 68, 59, 67, 54, 70, 53, 69, 55, 71, 56, 72, 57, 73, 58, 74, 60, 76, 59, 75, 78, 161, 77, 162, 79, 164, 80, 163, 81, 166, 82, 165, 84, 167, 83, 168, 78, 169, 77, 170, 79, 172, 80, 171, 81, 174, 82, 173, 84, 175, 83, 176, 178, 177, 180, 179, 182, 181, 184, 183, 105, 187, 188, 106, 185, 186, 107, 191, 192, 108, 189, 190, 111, 199, 200, 112, 197, 198, 109, 195, 196, 110, 193, 194, 114, 201, 202, 113, 203, 204, 115, 207, 208, 116, 205, 206, 117, 211, 212, 118, 209, 210, 120, 213, 214, 119, 215, 216, 121, 217, 218, 122, 219, 220, 123, 221, 222, 124, 223, 224, 227, 228, 225, 226, 231, 232, 229, 230, 235, 236, 233, 234, 239, 240, 237, 238, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 259, 260, 257, 258, 263, 264, 261, 262, 130, 265, 266, 129, 267, 268, 132, 269, 270, 131, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 134, 138, 137, 136, 140, 139, 142, 281, 141, 282, 144, 283, 143, 284, 142, 285, 286, 144, 287, 288 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, double, single, double, single, double, single, double, single, double, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, double, single, double, single, double, single, double, single, double, single, double, 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, single, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, 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 }, conformers { { x { { 196148, 10, -4 }, { 105537, 10, -4 }, { 178827, 10, -4 }, { 57235, 10, -4 }, { 126865, 10, -4 }, { 113804, 10, 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24053, 10, -4 }, { 1632, 10, -3 }, { 73822, 10, -4 }, { 62382, 10, -4 }, { -53156, 10, -4 }, { -19372, 10, -4 }, { 40025, 10, -4 }, { 65487, 10, -4 }, { -27232, 10, -4 }, { -43404, 10, -4 }, { 67814, 10, -4 }, { 55626, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 133, 133, 134, 135, 135, 136, 137, 138, 139, 140, 141, 143 }, aid2 { 54, 62, 53, 61, 55, 63, 56, 64, 57, 65, 58, 66, 60, 68, 59, 67, 54, 70, 53, 69, 55, 71, 56, 72, 57, 73, 58, 74, 60, 76, 59, 75, 78, 77, 79, 80, 81, 82, 84, 83, 78, 77, 79, 80, 81, 82, 84, 83, 134, 138, 137, 136, 140, 139, 142, 141, 144, 143, 142, 144 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 267, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 28 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07FBE000000000000000000000000000000000000003060C1 830000000000015400001E00000000000C04E19806300683000400800220420000020800202000 0888000E88880F262284311A833822A4C0119AA80780E0EC0E0000020000084000000004000010 8000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C116H144N4O24/c1-2-30-106-105(29-1)133-69-57-121-45 -33-117-37-49-125-61-73-137-109-89-13-5-14-90(109)82-98-22-10-24-100-84-92-16- 6-15-91(110(92)138-74-62-126-50-38-117)83-99-23-9-21-97(81-89)113(99)141-77-65 -129-53-41-119(42-54-130-66-78-142-114(98)100)35-47-123-59-71-135-107-31-3-4-3 2-108(107)136-72-60-124-48-36-120-43-55-131-67-79-143-115-101-25-11-27-103(115 )87-95-19-8-20-96-88-104-28-12-26-102(116(104)144-80-68-132-56-44-120)86-94-18 -7-17-93(85-101)111(94)139-75-63-127-51-39-118(34-46-122-58-70-134-106)40-52-1 28-64-76-140-112(95)96/h1-32H,33-88H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "HKRMYNDGZPNADV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 154, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 1978020406, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C116H144N4O24" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 197839696, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1COCCOC2=CC=CC=C2OCCOCCN3CCOCCOC4=C5CC6=C7C(=CC=C6)CC8=C(C( =CC=C8)CC9=CC=CC(=C9OCCOCCN(CCOCCOC2=CC=CC=C2OCCOCCN2CCOCCOC6=C8CC9=C%10C(=CC= C9)CC9=C(C(=CC=C9)CC9=CC=CC(=C9OCCOCCN1CCOCCO%10)CC6=CC=C8)OCCOCC2)CCOCCO7)CC4 =CC=C5)OCCOCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1COCCOC2=CC=CC=C2OCCOCCN3CCOCCOC4=C5CC6=C7C(=CC=C6)CC8=C(C( =CC=C8)CC9=CC=CC(=C9OCCOCCN(CCOCCOC2=CC=CC=C2OCCOCCN2CCOCCOC6=C8CC9=C%10C(=CC= C9)CC9=C(C(=CC=C9)CC9=CC=CC(=C9OCCOCCN1CCOCCO%10)CC6=CC=C8)OCCOCC2)CCOCCO7)CC4 =CC=C5)OCCOCC3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 235, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 1977017052, 10, -6 } } }, count { heavy-atom 144, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }