PC-Compound ::= { id { id cid 16151729 }, 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 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 45, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 54, 55, 55, 56, 56, 57, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 64, 65, 66, 67, 67, 68, 68, 69, 70, 70, 71, 71, 72, 72, 73, 73, 74, 75, 76, 76, 77, 77, 78, 79, 80, 80, 81, 81, 82, 83, 84, 84, 85, 85, 86, 86, 87, 87, 88, 89, 90, 90, 91, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 102, 103, 103, 104, 105, 106, 106, 107, 107, 108, 108, 109, 109, 110, 111, 112, 113, 114, 114, 115, 115, 116, 117, 118, 118, 119, 119, 120, 121, 122, 123, 124, 124, 125, 125, 126, 126, 127, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 139, 140, 141, 141, 142, 142, 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, 167, 167, 167, 168, 168, 168 }, aid2 { 139, 145, 140, 146, 143, 147, 144, 148, 6, 7, 15, 21, 8, 16, 22, 8, 19, 23, 20, 24, 11, 13, 17, 31, 12, 14, 18, 32, 13, 29, 35, 14, 30, 36, 47, 55, 48, 56, 17, 25, 18, 26, 27, 28, 27, 39, 28, 40, 33, 41, 34, 42, 43, 45, 44, 46, 29, 33, 30, 34, 37, 38, 49, 50, 37, 51, 38, 52, 59, 60, 53, 57, 54, 58, 61, 62, 43, 63, 44, 64, 45, 67, 46, 68, 72, 73, 70, 71, 69, 102, 69, 103, 53, 65, 54, 66, 57, 76, 58, 77, 84, 85, 124, 126, 125, 127, 80, 81, 65, 74, 66, 75, 63, 78, 64, 79, 86, 87, 90, 91, 74, 82, 75, 83, 169, 82, 88, 83, 89, 88, 92, 89, 93, 96, 97, 78, 94, 79, 95, 98, 99, 94, 100, 95, 101, 106, 107, 100, 104, 101, 105, 92, 98, 93, 99, 108, 109, 96, 104, 97, 105, 110, 111, 114, 115, 112, 113, 116, 117, 118, 119, 134, 170, 134, 171, 120, 121, 112, 122, 113, 123, 110, 122, 111, 123, 128, 129, 130, 131, 116, 132, 117, 133, 128, 129, 120, 132, 121, 133, 130, 131, 135, 136, 139, 172, 140, 173, 141, 174, 142, 175, 137, 138, 135, 136, 137, 138, 176, 137, 138, 143, 144, 143, 177, 144, 178, 149, 179, 180, 150, 181, 182, 151, 183, 184, 152, 185, 186, 153, 187, 188, 154, 189, 190, 155, 191, 192, 156, 193, 194, 157, 195, 196, 158, 197, 198, 159, 199, 200, 160, 201, 202, 161, 203, 204, 162, 205, 206, 163, 207, 208, 164, 209, 210, 165, 211, 212, 166, 213, 214, 167, 215, 216, 168, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230 }, 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, double, single, double, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, double, single, single, double, single, double, single, double, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, double, double, single, double, single, double, double, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 15, below 21, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 8, bottom 16, below 22, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 8, bottom 19, below 23, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 7, bottom 20, below 24, parity any, type tetrahedral }, tetrahedral { center 9, above 11, top 13, bottom 17, below 31, parity any, type tetrahedral }, tetrahedral { center 10, above 12, top 14, bottom 18, below 32, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 13, bottom 29, below 35, parity any, type tetrahedral }, tetrahedral { center 12, above 10, top 14, bottom 30, below 36, parity any, type tetrahedral }, tetrahedral { center 13, above 9, top 11, bottom 47, below 55, parity any, type tetrahedral }, tetrahedral { center 14, above 10, top 12, bottom 48, below 56, 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 }, conformers { { x { { 197781, 10, -4 }, { 89323, 10, -4 }, { 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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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 45, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 54, 55, 55, 56, 56, 57, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 64, 65, 66, 67, 67, 68, 68, 70, 70, 71, 71, 72, 72, 73, 73, 74, 75, 76, 76, 77, 77, 78, 79, 80, 80, 81, 81, 82, 83, 84, 84, 85, 85, 86, 86, 87, 87, 88, 89, 90, 90, 91, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 106, 107, 107, 108, 108, 109, 109, 110, 111, 112, 113, 114, 114, 115, 115, 116, 117, 118, 118, 119, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 135, 136, 139, 140, 141, 142 }, aid2 { 21, 22, 23, 24, 31, 32, 35, 36, 55, 56, 17, 25, 18, 26, 27, 28, 27, 39, 28, 40, 33, 41, 34, 42, 43, 45, 44, 46, 29, 33, 30, 34, 37, 38, 49, 50, 37, 51, 38, 52, 59, 60, 53, 57, 54, 58, 61, 62, 43, 63, 44, 64, 45, 67, 46, 68, 72, 73, 70, 71, 69, 102, 69, 103, 53, 65, 54, 66, 57, 76, 58, 77, 84, 85, 124, 126, 125, 127, 80, 81, 65, 74, 66, 75, 63, 78, 64, 79, 86, 87, 90, 91, 74, 82, 75, 83, 82, 88, 83, 89, 88, 92, 89, 93, 96, 97, 78, 94, 79, 95, 98, 99, 94, 100, 95, 101, 106, 107, 100, 104, 101, 105, 92, 98, 93, 99, 108, 109, 96, 104, 97, 105, 110, 111, 114, 115, 112, 113, 116, 117, 118, 119, 134, 134, 120, 121, 112, 122, 113, 123, 110, 122, 111, 123, 128, 129, 130, 131, 116, 132, 117, 133, 128, 129, 120, 132, 121, 133, 130, 131, 135, 136, 139, 140, 141, 142, 137, 138, 135, 136, 137, 138, 137, 138, 143, 144, 143, 144 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 128, 10, 2 } }, { 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 4 }, { 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 "2012.02.08" }, value ival 26 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07C38000000000000000000000018306001020408103060C1 020408102000015000001A00000000000E04A09802320680000400800220420000020800202000 0888000688880D262284311A823822A4C0110AA80780C0F00FA000030000004000400006000000 8000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C164H62O4/c1-5-9-13-17-28-165-39-26-24-37(33-41(39) 167-30-19-15-11-7-3)155-35-22-21-23-36(32-35)156(38-25-27-40(166-29-18-14-10-6 -2)42(34-38)168-31-20-16-12-8-4)158-140-116-100-84-68-52-46-44-48-58-66-54(44) 70-62-50(46)56-64(52)88(100)104-92-74(56)82-78(62)98-86(70)102-90(66)106-94-72 (58)80-76(60(48)68)96(84)124(140)128-108(80)114(94)134-136(148(128)158)154-152 -138-132(144(120(104)116)162(152,156)158)112(92)110(82)130-126(98)142-118(102) 122(106)146(134)164(154)160(142,150(130)138)159-141-117-101-85-69-53-43-45-49- 55-63-51(45)67-59-47(43)57-65(53)89(101)105-93-71(57)79-75(59)95-83(67)99-87(6 3)103-91-73(55)81-77(61(49)69)97(85)125(141)129-109(81)111(91)131-137(149(129) 159)151-153-135-133(145(121(105)117)163(153,159)164)113(93)107(79)127-123(95)1 39-115(99)119(103)143(131)161(151,155)157(139,155)147(127)135/h21-27,32-34H,5- 20,28-31H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "FMSXXPPJJQELKV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 425, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 2095468165, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C164H62O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 209624468, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCCCOC1=C(C=C(C=C1)C23C4=CC(=CC=C4)C5(C67C58C9=C1C4=C5C%10 =C%11C4=C4C%12=C%13C%14=C%15C%16=C%17C%14=C%14C%12=C%11C%11=C%14C%12=C%17C%14= C%17C%12=C%12C%11=C%10C%10=C%12C%11=C%17C%12=C%17C%11=C%11C%10=C5C9=C%11C6=C%1 7C5=C6C%12=C%14C%16=C6C6=C%15C9%10C%13(C4=C1C8=C9C6=C75)C14C%105C6=C7C8=C9C%10 =C%11C8=C8C%12=C%13C22C8=C7C5=C5C32C2=C3C5=C1C1=C5C3=C3C7=C5C5=C8C1=C4C1=C6C9= C4C1=C8C1=C5C5=C7C6=C7C5=C5C1=C4C%10=C5C1=C7C(=C4C6=C3C2=C4%13)C%12=C1%11)C1=C C(=C(C=C1)OCCCCCC)OCCCCCC)OCCCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCCCOC1=C(C=C(C=C1)C23C4=CC(=CC=C4)C5(C67C58C9=C1C4=C5C%10 =C%11C4=C4C%12=C%13C%14=C%15C%16=C%17C%14=C%14C%12=C%11C%11=C%14C%12=C%17C%14= C%17C%12=C%12C%11=C%10C%10=C%12C%11=C%17C%12=C%17C%11=C%11C%10=C5C9=C%11C6=C%1 7C5=C6C%12=C%14C%16=C6C6=C%15C9%10C%13(C4=C1C8=C9C6=C75)C14C%105C6=C7C8=C9C%10 =C%11C8=C8C%12=C%13C22C8=C7C5=C5C32C2=C3C5=C1C1=C5C3=C3C7=C5C5=C8C1=C4C1=C6C9= C4C1=C8C1=C5C5=C7C6=C7C5=C5C1=C4C%10=C5C1=C7C(=C4C6=C3C2=C4%13)C%12=C1%11)C1=C C(=C(C=C1)OCCCCCC)OCCCCCC)OCCCCCC" }, { 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 { 369, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 209446481, 10, -5 } } }, count { heavy-atom 168, atom-chiral 10, atom-chiral-def 0, atom-chiral-undef 10, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }