PC-Compound ::= { id { id cid 16214951 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 33, 33, 34, 34, 34, 35, 36, 37, 38, 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, 52, 52, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 67, 67, 68, 68, 68, 69, 70, 71, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 78, 79, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 86, 86, 87, 87, 88, 88 }, aid2 { 29, 53, 30, 54, 31, 55, 32, 56, 40, 39, 41, 42, 70, 81, 69, 82, 71, 84, 72, 83, 85, 87, 86, 88, 33, 39, 40, 34, 41, 42, 19, 20, 23, 21, 22, 24, 21, 29, 22, 30, 31, 32, 25, 26, 27, 28, 35, 39, 36, 40, 38, 41, 37, 42, 35, 36, 37, 38, 43, 47, 89, 44, 48, 90, 91, 92, 94, 93, 45, 95, 96, 46, 97, 98, 49, 99, 100, 50, 101, 102, 103, 104, 105, 106, 107, 108, 51, 109, 110, 52, 111, 112, 57, 113, 114, 58, 115, 116, 60, 64, 59, 63, 62, 66, 61, 65, 67, 117, 118, 68, 119, 120, 69, 121, 70, 122, 71, 123, 72, 124, 74, 125, 73, 126, 76, 127, 75, 128, 129, 130, 131, 132, 133, 134, 77, 78, 80, 79, 78, 135, 77, 136, 79, 137, 80, 138, 140, 139, 141, 142, 85, 143, 144, 86, 145, 146, 88, 149, 150, 87, 147, 148, 153, 154, 151, 152, 157, 158, 155, 156 }, 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, double, single, single, double, single, double, single, double, double, double, single, single, single, 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, double, single, double, single, double, single, double, single, single, single, single, single, 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, 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 } }, stereo { tetrahedral { center 33, above 15, top 43, bottom 47, below 89, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 16, top 44, bottom 48, below 90, 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 }, conformers { { x { { 6, 10, 0 }, { 2, 10, 0 }, { 6, 10, 0 }, { 5, 10, -1 }, { 35, 10, -1 }, { 86667, 10, -4 }, { 42, 10, -1 }, { 66, 10, -1 }, { 94286, 10, -4 }, { 3, 10, 0 }, { 114, 10, -1 }, { 73333, 10, -4 }, { 115, 10, -1 }, { 75, 10, -1 }, { 1, 10, 1 }, { 54, 10, -1 }, { 12, 10, -1 }, { 42857, 10, -4 }, { 15, 10, -1 }, { 8571, 10, -4 }, { 36, 10, -1 }, { 6667, 10, -4 }, { 25714, 10, -4 }, { 46667, 10, -4 }, { 6, 10, 0 }, { 33333, 10, -4 }, { 6, 10, 0 }, { 73333, 10, -4 }, { 3, 10, 0 }, { 2, 10, 0 }, { 6, 10, 0 }, { 6667, 10, -4 }, { 1, 10, 1 }, { 6, 10, 0 }, { 45, 10, -1 }, { 33333, 10, -4 }, { 73333, 10, -4 }, { 15, 10, -1 }, { 77143, 10, -4 }, { 46667, 10, -4 }, { 45, 10, -1 }, { 55, 10, -1 }, { 85, 10, -1 }, { 54, 10, -1 }, { 102, 10, -1 }, { 6, 10, 0 }, { 95, 10, -1 }, { 66, 10, -1 }, { 1, 10, 1 }, { 45, 10, -1 }, { 102, 10, -1 }, { 6, 10, 0 }, { 9, 10, 0 }, { 25, 10, -1 }, { 86667, 10, -4 }, { 6, 10, -1 }, { 108, 10, -1 }, { 6, 10, 0 }, { 18, 10, -1 }, { 75, 10, -1 }, { 6667, 10, -4 }, { 65, 10, -1 }, { 3, 10, 0 }, { 105, 10, -1 }, { 2, 10, 0 }, { 75, 10, -1 }, { 105, 10, -1 }, { 6, 10, 0 }, { 33333, 10, -4 }, { 84, 10, -1 }, { 6, 10, -1 }, { 78, 10, -1 }, { 108, 10, -1 }, { 46667, 10, -4 }, { 9, 10, 0 }, { 18, 10, -1 }, { 42, 10, -1 }, { 111429, 10, -4 }, { 86667, 10, -4 }, { 12, 10, -1 }, { 113333, 10, -4 }, { 36, 10, -1 }, { 9, 10, 0 }, { 113333, 10, -4 }, { 113333, 10, -4 }, { 15, 10, -1 }, { 114, 10, -1 }, { 84, 10, -1 }, { 105, 10, -1 }, { 78, 10, -1 }, { 33598, 10, -4 }, { 38372, 10, -4 }, { 9416, 10, -4 }, { 87872, 10, -4 }, { 73127, 10, -4 }, { 7451, 10, -3 }, { 41414, 10, -4 }, { 42322, 10, -4 }, { 116099, 10, -4 }, { 110756, 10, -4 }, { 70837, 10, -4 }, { 72513, 10, -4 }, { 80276, 10, -4 }, { 91576, 10, -4 }, { 109724, 10, -4 }, { 51658, 10, -4 }, { 7078, 10, -3 }, { 80342, 10, -4 }, { 8732, 10, -3 }, { 115115, 10, -4 }, { 33466, 10, -4 }, { 33767, 10, -4 }, { 87905, 10, -4 }, { 116851, 10, -4 }, { 7433, 10, -3 }, { 45554, 10, -4 }, { 120917, 10, -4 }, { 92906, 10, -4 }, { 73092, 10, -4 }, { 44883, 10, -4 }, { 3279, 10, -4 }, { 60113, 10, -4 }, { 21784, 10, -4 }, { 5, 10, 0 }, { 16366, 10, -4 }, { 1189, 10, -2 }, { 34526, 10, -4 }, { 59928, 10, -4 }, { 90126, 10, -4 }, { 102296, 10, -4 }, { 119874, 10, -4 }, { 44883, 10, -4 }, { 6, 10, 0 }, { 75117, 10, -4 }, { 93126, 10, -4 }, { 61453, 10, -4 }, { 104719, 10, -4 }, { 32865, 10, -4 }, { 120103, 10, -4 }, { 43103, 10, -4 }, { 8837, 10, -3 }, { 1219, 10, -3 }, { 127838, 10, -4 }, { 12151, 10, -3 }, { 44814, 10, -4 }, { 49702, 10, -4 }, { 100301, 10, -4 }, { 128451, 10, -4 }, { 103454, 10, -4 }, { 99215, 10, -4 }, { 1574, 10, -4 }, { 12099, 10, -4 }, { 99995, 10, -4 }, { 128432, 10, -4 }, { 9304, 10, -3 }, { 69947, 10, -4 }, { 101229, 10, -4 }, { 129106, 10, -4 } }, y { { 0, 10, 0 }, { -1215, 10, -2 }, { -1035, 10, -2 }, { -1435, 10, -2 }, { -14, 10, 0 }, { -98, 10, -1 }, { -16, 10, 0 }, { -1615, 10, -2 }, { -815, 10, -2 }, { -198, 10, -1 }, { -2015, 10, -2 }, { -1815, 10, -2 }, { -14, 10, 0 }, { -238, 10, -1 }, { -1, 10, 1 }, { -1635, 10, -2 }, { -635, 10, -2 }, { -78, 10, -1 }, { -435, 10, -2 }, { -835, 10, -2 }, { -615, 10, -2 }, { -1035, 10, -2 }, { -815, 10, -2 }, { -1, 10, 1 }, { -58, 10, -1 }, { -98, 10, -1 }, { -1235, 10, -2 }, { -1215, 10, -2 }, { -235, 10, -2 }, { -1015, 10, -2 }, { -8, 10, 0 }, { -1235, 10, -2 }, { -12, 10, 0 }, { -1835, 10, -2 }, { -415, 10, -2 }, { -118, 10, -1 }, { -1015, 10, -2 }, { -1415, 10, -2 }, { -835, 10, -2 }, { -12, 10, 0 }, { -1435, 10, -2 }, { -1415, 10, -2 }, { -1435, 10, -2 }, { -2035, 10, -2 }, { -1635, 10, -2 }, { -218, 10, -1 }, { -1415, 10, -2 }, { -2015, 10, -2 }, { -18, 10, 0 }, { -2415, 10, -2 }, { -2035, 10, -2 }, { -2635, 10, -2 }, { -215, 10, -2 }, { -138, 10, -1 }, { -118, 10, -1 }, { -1635, 10, -2 }, { -2235, 10, -2 }, { -2835, 10, -2 }, { -1615, 10, -2 }, { -38, 10, -1 }, { -1835, 10, -2 }, { -138, 10, -1 }, { -158, 10, -1 }, { -4, 10, 0 }, { -1815, 10, -2 }, { -14, 10, 0 }, { -24, 10, 0 }, { -3035, 10, -2 }, { -178, 10, -1 }, { -6, 10, 0 }, { -2035, 10, -2 }, { -158, 10, -1 }, { -635, 10, -2 }, { -18, 10, 0 }, { -16, 10, 0 }, { -2015, 10, -2 }, { -2, 10, 1 }, { -78, 10, -1 }, { -178, 10, -1 }, { -2235, 10, -2 }, { -1035, 10, -2 }, { -2215, 10, -2 }, { -2, 10, 1 }, { -1835, 10, -2 }, { -1235, 10, -2 }, { -2435, 10, -2 }, { -1615, 10, -2 }, { -22, 10, 0 }, { -138, 10, -1 }, { -198, 10, -1 }, { -51426, 10, -4 }, { -132253, 10, -4 }, { -155548, 10, -4 }, { -97358, 10, -4 }, { -134142, 10, -4 }, { -154385, 10, -4 }, { -195125, 10, -4 }, { -2131, 10, -2 }, { -168955, 10, -4 }, { -151176, 10, -4 }, { -228541, 10, -4 }, { -209517, 10, -4 }, { -138076, 10, -4 }, { -156224, 10, -4 }, { -144924, 10, -4 }, { -206281, 10, -4 }, { -215842, 10, -4 }, { -196719, 10, -4 }, { -17177, 10, -3 }, { -18027, 10, -3 }, { -231728, 10, -4 }, { -251617, 10, -4 }, { -198036, 10, -4 }, { -200672, 10, -4 }, { -268315, 10, -4 }, { -267956, 10, -4 }, { -231355, 10, -4 }, { -224343, 10, -4 }, { -291059, 10, -4 }, { -2835, 10, -2 }, { -164941, 10, -4 }, { -35372, 10, -4 }, { -1835, 10, -2 }, { -136123, 10, -4 }, { -16453, 10, -3 }, { -34056, 10, -4 }, { -177312, 10, -4 }, { -141177, 10, -4 }, { -237296, 10, -4 }, { -254874, 10, -4 }, { -242704, 10, -4 }, { -3035, 10, -2 }, { -318617, 10, -4 }, { -3035, 10, -2 }, { -662, 10, -2 }, { -176855, 10, -4 }, { -156551, 10, -4 }, { -20425, 10, -3 }, { -90381, 10, -4 }, { -215077, 10, -4 }, { -193021, 10, -4 }, { -238616, 10, -4 }, { -107761, 10, -4 }, { -90785, 10, -4 }, { -233782, 10, -4 }, { -215113, 10, -4 }, { -175839, 10, -4 }, { -183449, 10, -4 }, { -206893, 10, -4 }, { -188016, 10, -4 }, { -236551, 10, -4 }, { -258336, 10, -4 }, { -116385, 10, -4 }, { -122739, 10, -4 }, { -232117, 10, -4 }, { -214427, 10, -4 }, { -15341, 10, -3 }, { -16208, 10, -3 } }, 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, wedge-up, wedge-down, 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 { 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 53, 53, 54, 54, 55, 55, 56, 56, 59, 60, 61, 62, 63, 64, 65, 66, 69, 70, 71, 72, 73, 74, 75, 76 }, aid2 { 19, 20, 23, 21, 22, 24, 21, 29, 22, 30, 31, 32, 25, 26, 27, 28, 35, 36, 38, 37, 35, 36, 37, 38, 47, 48, 60, 64, 59, 63, 62, 66, 61, 65, 69, 70, 71, 72, 74, 73, 76, 75, 77, 78, 80, 79, 78, 77, 79, 80 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 204, 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 14 }, { 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 12 }, { 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 '00000371F07F3C000000000000000000000000000000000000003C78C1 830000000000B15400001E00000000000C2CE198063206C3000400880221521000820800242000 0888010E0CC80D273284B51B863928E5C6358AA987FAEBFC8EE000030800180000C00006100030 0000000000000000'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/C72H70N2O14/c1-5-7-9-11-17-43(3)73-69(75)53-39-57-6 3-65-59-41-55-62-56(72(78)74(71(55)77)44(4)18-12-10-8-6-2)42-60(88-52-26-16-21 -47(38-52)83-33-29-79-27-31-81-45-19-13-23-49(35-45)85-57)66(68(62)65)64-58(40 -54(70(73)76)61(53)67(63)64)86-50-24-14-20-46(36-50)82-32-28-80-30-34-84-48-22 -15-25-51(37-48)87-59/h13-16,19-26,35-44H,5-12,17-18,27-34H2,1-4H3/t43-,44-/m1 /s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "KPZKAEXJWKCVIG-NDOUMJCMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 156, 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 { 1186482705, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C72H70N2O14" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 11873312, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCCC(C)N1C(=O)C2=CC3=C4C5=C6C=C7C8=C5C(=C(C=C8C(=O)N(C7=O )C(C)CCCCCC)OC9=CC(=CC=C9)OCCOCCOC5=CC=CC(=C5)O3)C3=C(C=C(C2=C43)C1=O)OC1=CC(= CC=C1)OCCOCCOC1=CC=CC(=C1)O6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCC[C@@H](C)N1C(=O)C2=CC3=C4C5=C6C=C7C8=C5C(=C(C=C8C(=O)N (C7=O)[C@H](C)CCCCCC)OC9=CC(=CC=C9)OCCOCCOC5=CC=CC(=C5)O3)C3=C(C=C(C2=C43)C1=O )OC1=CC(=CC=C1)OCCOCCOC1=CC=CC(=C1)O6" }, { 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 { 167, 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 { 1186482705, 10, -6 } } }, count { heavy-atom 88, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }