PC-Compounds ::= { { id { id cid 22835262 }, 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 }, element { si, si, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 34, 39, 39, 40, 41, 41, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 49, 49, 50, 50, 51, 52, 53, 54, 55, 55, 56, 56, 57, 57, 58, 59, 60, 61, 61, 62, 63, 63, 64, 64, 65, 66, 67, 68, 69, 70, 71, 72, 72, 73, 74, 75, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 82, 83, 83, 83, 84, 84, 84, 85, 86, 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 }, aid2 { 87, 89, 90, 91, 88, 92, 93, 94, 35, 77, 36, 78, 37, 79, 38, 80, 35, 36, 37, 38, 13, 15, 17, 18, 14, 16, 17, 19, 15, 20, 23, 16, 21, 24, 35, 37, 36, 38, 22, 19, 27, 28, 25, 31, 26, 32, 25, 26, 29, 33, 30, 34, 39, 40, 29, 41, 30, 42, 43, 44, 33, 45, 34, 46, 49, 50, 40, 51, 52, 42, 47, 48, 47, 53, 48, 54, 51, 55, 52, 56, 61, 62, 53, 59, 54, 60, 57, 58, 63, 64, 59, 65, 60, 66, 58, 65, 66, 69, 70, 62, 67, 68, 67, 69, 68, 70, 72, 73, 71, 71, 74, 75, 76, 73, 74, 75, 76, 76, 81, 101, 102, 82, 103, 104, 83, 105, 106, 84, 107, 108, 82, 85, 86, 109, 110, 111, 112, 113, 114, 87, 88, 95, 115, 116, 96, 117, 118, 97, 119, 120, 98, 121, 122, 99, 123, 124, 100, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144 }, order { single, 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, 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, single, single, single, single, single, single, triple, triple, single, single, single, single, single, single, single, single, single, single, single, single, 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 11, above 13, top 15, bottom 17, below 18, parity any, type tetrahedral }, tetrahedral { center 12, above 14, top 16, bottom 17, below 19, parity any, type tetrahedral }, tetrahedral { center 13, above 11, top 15, bottom 20, below 23, parity any, type tetrahedral }, tetrahedral { center 14, above 12, top 16, bottom 21, below 24, parity any, type tetrahedral }, tetrahedral { center 15, above 11, top 13, bottom 35, below 37, parity any, type tetrahedral }, tetrahedral { center 16, above 12, top 14, bottom 36, below 38, parity any, type tetrahedral }, planar { left 81, ltop 77, lbottom 85, right 82, rtop 78, rbottom 86, 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 }, conformers { { x { { 90582, 10, -4 }, { 66646, 10, -4 }, { 98717, 10, -4 }, { 59986, 10, -4 }, { 83794, 10, -4 }, { 59015, 10, -4 }, { 110292, 10, -4 }, { 48788, 10, -4 }, { 81174, 10, -4 }, { 75306, 10, -4 }, { 88328, 10, -4 }, { 70729, 10, -4 }, { 97389, 10, -4 }, { 62068, 10, -4 }, { 97311, 10, -4 }, { 62066, 10, -4 }, { 79389, 10, -4 }, { 8077, 10, -3 }, { 70889, 10, -4 }, { 97389, 10, -4 }, { 62068, 10, -4 }, { 79389, 10, -4 }, { 102749, 10, -4 }, { 52968, 10, -4 }, { 88328, 10, -4 }, { 70729, 10, -4 }, { 89466, 10, -4 }, { 61909, 10, -4 }, { 99229, 10, -4 }, { 52888, 10, -4 }, { 104751, 10, -4 }, { 52968, 10, -4 }, { 110386, 10, -4 }, { 471, 10, -2 }, { 100319, 10, -4 }, { 58729, 10, -4 }, { 87426, 10, -4 }, { 65462, 10, -4 }, { 84316, 10, -4 }, { 70889, 10, -4 }, { 74725, 10, -4 }, { 64681, 10, -4 }, { 108246, 10, -4 }, { 42579, 10, -4 }, { 102306, 10, -4 }, { 52888, 10, -4 }, { 84962, 10, -4 }, { 44894, 10, -4 }, { 118185, 10, -4 }, { 37953, 10, -4 }, { 92364, 10, -4 }, { 61909, 10, -4 }, { 117176, 10, -4 }, { 35945, 10, -4 }, { 112329, 10, -4 }, { 42754, 10, -4 }, { 77012, 10, -4 }, { 66858, 10, -4 }, { 118262, 10, -4 }, { 35156, 10, -4 }, { 56651, 10, -4 }, { 47986, 10, -4 }, { 112816, 10, -4 }, { 27387, 10, -4 }, { 110142, 10, -4 }, { 56906, 10, -4 }, { 104728, 10, -4 }, { 27112, 10, -4 }, { 122605, 10, -4 }, { 30892, 10, -4 }, { 36743, 10, -4 }, { 99388, 10, -4 }, { 46696, 10, -4 }, { 127279, 10, -4 }, { 37273, 10, -4 }, { 2, 10, 0 }, { 9286, 10, -3 }, { 65561, 10, -4 }, { 73909, 10, -4 }, { 62412, 10, -4 }, { 84043, 10, -4 }, { 74218, 10, -4 }, { 70276, 10, -4 }, { 55964, 10, -4 }, { 86223, 10, -4 }, { 71694, 10, -4 }, { 88402, 10, -4 }, { 6917, 10, -3 }, { 92762, 10, -4 }, { 100342, 10, -4 }, { 80823, 10, -4 }, { 64122, 10, -4 }, { 5697, 10, -3 }, { 76323, 10, -4 }, { 102304, 10, -4 }, { 107109, 10, -4 }, { 77831, 10, -4 }, { 5448, 10, -3 }, { 49946, 10, -4 }, { 83347, 10, -4 }, { 93428, 10, -4 }, { 88891, 10, -4 }, { 59536, 10, -4 }, { 69696, 10, -4 }, { 7405, 10, -3 }, { 67829, 10, -4 }, { 67789, 10, -4 }, { 66385, 10, -4 }, { 645, 10, -2 }, { 68024, 10, -4 }, { 76053, 10, -4 }, { 60704, 10, -4 }, { 51967, 10, -4 }, { 51225, 10, -4 }, { 86568, 10, -4 }, { 91962, 10, -4 }, { 105565, 10, -4 }, { 9796, 10, -3 }, { 80542, 10, -4 }, { 74674, 10, -4 }, { 64704, 10, -4 }, { 70302, 10, -4 }, { 59553, 10, -4 }, { 51868, 10, -4 }, { 7374, 10, -3 }, { 81425, 10, -4 }, { 100449, 10, -4 }, { 10822, 10, -3 }, { 104159, 10, -4 }, { 102545, 10, -4 }, { 111305, 10, -4 }, { 111674, 10, -4 }, { 71915, 10, -4 }, { 75976, 10, -4 }, { 83747, 10, -4 }, { 52836, 10, -4 }, { 48502, 10, -4 }, { 56125, 10, -4 }, { 45533, 10, -4 }, { 45591, 10, -4 }, { 54359, 10, -4 }, { 8776, 10, -3 }, { 87701, 10, -4 }, { 78934, 10, -4 } }, y { { -51783, 10, -4 }, { -51359, 10, -4 }, { -10278, 10, -4 }, { -9592, 10, -4 }, { -2059, 10, -4 }, { 26444, 10, -4 }, { 152, 10, -4 }, { 1242, 10, -4 }, { 15062, 10, -4 }, { 20562, 10, -4 }, { 14053, 10, -4 }, { 14399, 10, -4 }, { 19191, 10, -4 }, { 19399, 10, -4 }, { 877, 10, -3 }, { 9395, 10, -4 }, { 19399, 10, -4 }, { 2913, 10, -4 }, { 3984, 10, -4 }, { 29607, 10, -4 }, { 29399, 10, -4 }, { 29399, 10, -4 }, { 10382, 10, -4 }, { 14331, 10, -4 }, { 34746, 10, -4 }, { 34399, 10, -4 }, { -2629, 10, -4 }, { -1293, 10, -4 }, { 689, 10, -4 }, { 3915, 10, -4 }, { 37059, 10, -4 }, { 34468, 10, -4 }, { 17464, 10, -4 }, { 26447, 10, -4 }, { -584, 10, -4 }, { 153, 10, -4 }, { 7258, 10, -4 }, { 188, 10, -2 }, { 43838, 10, -4 }, { 44814, 10, -4 }, { -1437, 10, -3 }, { -11395, 10, -4 }, { -3987, 10, -4 }, { 3678, 10, -4 }, { 47244, 10, -4 }, { 44884, 10, -4 }, { -13383, 10, -4 }, { -6477, 10, -4 }, { 10958, 10, -4 }, { 21686, 10, -4 }, { 50543, 10, -4 }, { 50092, 10, -4 }, { 851, 10, -4 }, { 11572, 10, -4 }, { 44215, 10, -4 }, { 47533, 10, -4 }, { 60936, 10, -4 }, { 59138, 10, -4 }, { 35587, 10, -4 }, { 40323, 10, -4 }, { -2236, 10, -3 }, { -16481, 10, -4 }, { -8355, 10, -4 }, { 6102, 10, -4 }, { 54528, 10, -4 }, { 6221, 10, -3 }, { -14548, 10, -4 }, { -4052, 10, -4 }, { -591, 10, -3 }, { 30964, 10, -4 }, { -10497, 10, -4 }, { 56247, 10, -4 }, { 64535, 10, -4 }, { 6008, 10, -4 }, { 5997, 10, -3 }, { 14428, 10, -4 }, { -18167, 10, -4 }, { -17683, 10, -4 }, { -3572, 10, -4 }, { 3585, 10, -3 }, { -22504, 10, -4 }, { -2233, 10, -3 }, { -12888, 10, -4 }, { 43494, 10, -4 }, { -32264, 10, -4 }, { -32007, 10, -4 }, { -42024, 10, -4 }, { -41683, 10, -4 }, { -61543, 10, -4 }, { -49603, 10, -4 }, { -53963, 10, -4 }, { -61035, 10, -4 }, { -48835, 10, -4 }, { -53883, 10, -4 }, { -64535, 10, -4 }, { -56965, 10, -4 }, { -63505, 10, -4 }, { -63688, 10, -4 }, { -55953, 10, -4 }, { -46765, 10, -4 }, { -24341, 10, -4 }, { -13404, 10, -4 }, { -19145, 10, -4 }, { -13064, 10, -4 }, { 2627, 10, -4 }, { -2357, 10, -4 }, { 32764, 10, -4 }, { 4061, 10, -3 }, { -10636, 10, -4 }, { -18665, 10, -4 }, { -15141, 10, -4 }, { 47491, 10, -4 }, { 48234, 10, -4 }, { 39497, 10, -4 }, { -61823, 10, -4 }, { -67691, 10, -4 }, { -46264, 10, -4 }, { -43879, 10, -4 }, { -47769, 10, -4 }, { -53163, 10, -4 }, { -67208, 10, -4 }, { -61535, 10, -4 }, { -43199, 10, -4 }, { -45313, 10, -4 }, { -5952, 10, -3 }, { -57406, 10, -4 }, { -70451, 10, -4 }, { -6639, 10, -3 }, { -58619, 10, -4 }, { -61161, 10, -4 }, { -6153, 10, -3 }, { -5277, 10, -3 }, { -6165, 10, -3 }, { -69421, 10, -4 }, { -6536, 10, -3 }, { -5771, 10, -3 }, { -65332, 10, -4 }, { -69665, 10, -4 }, { -51598, 10, -4 }, { -60366, 10, -4 }, { -60308, 10, -4 }, { -5112, 10, -3 }, { -42352, 10, -4 }, { -4241, 10, -3 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, 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 { 11, 12, 13, 14, 15, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 34, 39, 39, 40, 41, 41, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 49, 49, 50, 50, 51, 52, 53, 54, 55, 55, 56, 56, 57, 57, 58, 59, 60, 61, 61, 62, 63, 63, 64, 64, 65, 66, 67, 68, 69, 70, 71, 72, 72, 73, 74, 75 }, aid2 { 18, 19, 23, 24, 35, 38, 19, 27, 28, 25, 31, 26, 32, 25, 26, 29, 33, 30, 34, 39, 40, 29, 41, 30, 42, 43, 44, 33, 45, 34, 46, 49, 50, 40, 51, 52, 42, 47, 48, 47, 53, 48, 54, 51, 55, 52, 56, 61, 62, 53, 59, 54, 60, 57, 58, 63, 64, 59, 65, 60, 66, 58, 65, 66, 69, 70, 62, 67, 68, 67, 69, 68, 70, 72, 73, 71, 71, 74, 75, 76, 73, 74, 75, 76, 76 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 648, 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 8 }, { 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 0 }, { 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 16 }, { 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 '00000371F07C3C0C0000000000000000000018300001830408103040 81020408000000010000001A10000000000E00A0B802420880000401C81200D008080200002000 0000880100008808243688301082300025A00008A80788C8F08FC0000200001000008000040000 200001000008000000'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/C90H44O8Si2/c1-9-95-81(91)89-83(93)97-21-23(17-19 -99(11-3,12-4)13-5)24(18-20-100(14-6,15-7)16-8)22-98-84(94)90(82(92)96-10-2)86 -75-64-54-44-34-28-25-26-31-37-33-27(25)29-30(28)36-42-41-35(29)45-43(33)53-47 (37)57-49-39(31)40-32(26)38(34)48(54)58-50(40)60-59(49)69-67(57)74-63(53)65-55 (45)51(41)61-62-52(42)56(46(36)44)66(64)77(86)72(62)73-71(61)76(65)85(74,89)87 (89)78(69)79(70(60)68(58)75)88(86,90)80(73)87/h9-16,21-22H2,1-8H3/b24-23-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VFJZABZKGRZCNK-VHXPQNKSSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1308.25747143" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C90H44O8Si2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1309.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C12C(=O)OCC(=C(COC(=O)C3(C45C36C7=C8C9=C3C%10=C%11 C%12=C%13C%14=C%15C%12=C%12C%10=C%10C9=C9C8=C4C4=C8C5=C5C%16=C%17C8=C8C%18=C%1 7C%17=C(C%14=C%14C%17=C%16C%16=C%17C%14=C%13C%13=C%11C3=C7C1(C2%13%17)C6=C%165 )C1=C%15C2=C%12C%10=C3C9=C4C8=C3C2=C1%18)C(=O)OCC)C#C[Si](CC)(CC)CC)C#C[Si](CC )(CC)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C12C(=O)OC/C(=C(\COC(=O)C3(C45C36C7=C8C9=C3C%10=C% 11C%12=C%13C%14=C%15C%12=C%12C%10=C%10C9=C9C8=C4C4=C8C5=C5C%16=C%17C8=C8C%18=C %17C%17=C(C%14=C%14C%17=C%16C%16=C%17C%14=C%13C%13=C%11C3=C7C1(C2%13%17)C6=C%1 65)C1=C%15C2=C%12C%10=C3C9=C4C8=C3C2=C1%18)C(=O)OCC)/C#C[Si](CC)(CC)CC)/C#C[Si ](CC)(CC)CC" }, { 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 { 105, 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 "1308.25747143" } }, count { heavy-atom 100, 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 } } }