PC-Compounds ::= { { id { id cid 16156432 }, 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 }, element { 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, h, h, h, h, h, h, 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, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 37, 38, 39, 39, 40, 41, 42, 43, 44, 45, 46, 46, 47, 48, 49, 49, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 60, 60, 61, 61, 62, 62, 63, 64, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 73, 74, 75, 76, 77, 78, 78, 79, 80, 81, 81, 82, 82, 83, 85, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 94, 94, 95, 95, 96, 96, 97, 97, 98, 98, 99, 100, 101, 101, 102, 102, 103, 104, 105, 105, 105, 106, 106, 106, 107, 107, 108, 108, 109, 109 }, aid2 { 50, 87, 51, 88, 52, 89, 53, 90, 50, 51, 52, 53, 99, 108, 109, 100, 107, 109, 12, 15, 17, 20, 15, 19, 23, 14, 16, 18, 21, 16, 22, 24, 50, 51, 52, 53, 25, 29, 27, 28, 26, 32, 33, 35, 31, 37, 30, 36, 34, 38, 40, 42, 26, 39, 44, 30, 41, 31, 43, 33, 45, 46, 49, 34, 48, 55, 58, 38, 60, 42, 56, 40, 57, 61, 41, 43, 62, 44, 64, 45, 47, 54, 47, 59, 48, 63, 54, 65, 66, 66, 69, 59, 73, 65, 70, 67, 68, 63, 69, 71, 68, 71, 70, 72, 67, 72, 75, 74, 74, 76, 77, 78, 80, 81, 82, 75, 76, 79, 83, 77, 84, 79, 85, 80, 86, 84, 85, 83, 86, 84, 86, 91, 110, 111, 93, 112, 113, 92, 114, 115, 94, 116, 117, 118, 119, 120, 121, 122, 123, 95, 97, 96, 98, 101, 105, 102, 106, 99, 124, 100, 125, 103, 104, 103, 126, 104, 127, 107, 108, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139 }, 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, double, single, double, single, double, double, single, single, double, single, double, double, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, double, double, single, single, single, double, single, double, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 15, bottom 17, below 20, parity any, type tetrahedral }, tetrahedral { center 12, above 11, top 15, bottom 19, below 23, parity any, type tetrahedral }, tetrahedral { center 13, above 14, top 16, bottom 18, below 21, parity any, type tetrahedral }, tetrahedral { center 14, above 13, top 16, bottom 22, below 24, parity any, type tetrahedral }, tetrahedral { center 15, above 11, top 12, bottom 50, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 13, top 14, bottom 52, below 53, 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 }, conformers { { x { { 141458, 10, -4 }, { 141692, 10, -4 }, { 45995, 10, -4 }, { 69525, 10, -4 }, { 124183, 10, -4 }, { 146213, 10, -4 }, { 48437, 10, -4 }, { 55548, 10, -4 }, { 129349, 10, -4 }, { 112331, 10, -4 }, { 123809, 10, -4 }, { 121242, 10, -4 }, { 70729, 10, -4 }, { 62068, 10, -4 }, { 131732, 10, -4 }, { 62066, 10, -4 }, { 116139, 10, -4 }, { 79389, 10, -4 }, { 10161, 10, -3 }, { 131212, 10, -4 }, { 70889, 10, -4 }, { 62068, 10, -4 }, { 112165, 10, -4 }, { 52968, 10, -4 }, { 106701, 10, -4 }, { 102476, 10, -4 }, { 79389, 10, -4 }, { 88328, 10, -4 }, { 116139, 10, -4 }, { 70729, 10, -4 }, { 8077, 10, -3 }, { 9358, 10, -3 }, { 127054, 10, -4 }, { 658, 10, -2 }, { 140522, 10, -4 }, { 52968, 10, -4 }, { 61909, 10, -4 }, { 140596, 10, -4 }, { 97389, 10, -4 }, { 52888, 10, -4 }, { 88328, 10, -4 }, { 471, 10, -2 }, { 97389, 10, -4 }, { 8795, 10, -3 }, { 106701, 10, -4 }, { 70889, 10, -4 }, { 79237, 10, -4 }, { 76194, 10, -4 }, { 82552, 10, -4 }, { 132457, 10, -4 }, { 137675, 10, -4 }, { 52166, 10, -4 }, { 64756, 10, -4 }, { 99229, 10, -4 }, { 118629, 10, -4 }, { 52888, 10, -4 }, { 64681, 10, -4 }, { 55591, 10, -4 }, { 61909, 10, -4 }, { 136871, 10, -4 }, { 35208, 10, -4 }, { 42579, 10, -4 }, { 60021, 10, -4 }, { 37953, 10, -4 }, { 74725, 10, -4 }, { 77114, 10, -4 }, { 50272, 10, -4 }, { 45363, 10, -4 }, { 65085, 10, -4 }, { 44894, 10, -4 }, { 25436, 10, -4 }, { 35945, 10, -4 }, { 42754, 10, -4 }, { 6709, 10, -3 }, { 35156, 10, -4 }, { 41872, 10, -4 }, { 31861, 10, -4 }, { 56546, 10, -4 }, { 56651, 10, -4 }, { 47986, 10, -4 }, { 2, 10, 0 }, { 27387, 10, -4 }, { 30892, 10, -4 }, { 23655, 10, -4 }, { 36743, 10, -4 }, { 27112, 10, -4 }, { 142184, 10, -4 }, { 143561, 10, -4 }, { 36095, 10, -4 }, { 7611, 10, -3 }, { 151184, 10, -4 }, { 29924, 10, -4 }, { 14318, 10, -3 }, { 8415, 10, -3 }, { 152087, 10, -4 }, { 82636, 10, -4 }, { 14057, 10, -3 }, { 93204, 10, -4 }, { 135874, 10, -4 }, { 102772, 10, -4 }, { 15314, 10, -3 }, { 90095, 10, -4 }, { 145379, 10, -4 }, { 99734, 10, -4 }, { 160324, 10, -4 }, { 73226, 10, -4 }, { 132532, 10, -4 }, { 120148, 10, -4 }, { 121356, 10, -4 }, { 140491, 10, -4 }, { 136016, 10, -4 }, { 149047, 10, -4 }, { 13738, 10, -3 }, { 30626, 10, -4 }, { 38021, 10, -4 }, { 70202, 10, -4 }, { 80106, 10, -4 }, { 153886, 10, -4 }, { 156764, 10, -4 }, { 148482, 10, -4 }, { 34803, 10, -4 }, { 26098, 10, -4 }, { 25045, 10, -4 }, { 1463, 10, -2 }, { 91786, 10, -4 }, { 158869, 10, -4 }, { 88678, 10, -4 }, { 16384, 10, -3 }, { 16543, 10, -3 }, { 156808, 10, -4 }, { 71128, 10, -4 }, { 67392, 10, -4 }, { 75325, 10, -4 }, { 130521, 10, -4 }, { 137958, 10, -4 }, { 11942, 10, -3 }, { 126085, 10, -4 }, { 120807, 10, -4 }, { 118525, 10, -4 } }, y { { 39356, 10, -4 }, { 8694, 10, -4 }, { -4268, 10, -4 }, { -28341, 10, -4 }, { 40613, 10, -4 }, { 22654, 10, -4 }, { -21416, 10, -4 }, { -23874, 10, -4 }, { -35138, 10, -4 }, { -43871, 10, -4 }, { 17488, 10, -4 }, { 28112, 10, -4 }, { -5723, 10, -4 }, { -723, 10, -4 }, { 25024, 10, -4 }, { -10727, 10, -4 }, { 9702, 10, -4 }, { -723, 10, -4 }, { 34421, 10, -4 }, { 9453, 10, -4 }, { -16138, 10, -4 }, { 9277, 10, -4 }, { 32482, 10, -4 }, { -5791, 10, -4 }, { 15054, 10, -4 }, { 24531, 10, -4 }, { 9277, 10, -4 }, { -6069, 10, -4 }, { -1148, 10, -4 }, { 14277, 10, -4 }, { -17209, 10, -4 }, { 40259, 10, -4 }, { -651, 10, -4 }, { 55436, 10, -4 }, { 15408, 10, -4 }, { 14346, 10, -4 }, { -21415, 10, -4 }, { 2646, 10, -3 }, { 9485, 10, -4 }, { -16207, 10, -4 }, { 14624, 10, -4 }, { 6325, 10, -4 }, { -931, 10, -4 }, { 24534, 10, -4 }, { -65, 10, -2 }, { 24692, 10, -4 }, { 29269, 10, -4 }, { 39268, 10, -4 }, { -27531, 10, -4 }, { 34998, 10, -4 }, { 17447, 10, -4 }, { -12137, 10, -4 }, { -19974, 10, -4 }, { -19433, 10, -4 }, { -20412, 10, -4 }, { 24762, 10, -4 }, { -31517, 10, -4 }, { 53123, 10, -4 }, { 2997, 10, -3 }, { -10514, 10, -4 }, { 58789, 10, -4 }, { -16444, 10, -4 }, { 40274, 10, -4 }, { 1564, 10, -4 }, { -34492, 10, -4 }, { -4492, 10, -3 }, { 44107, 10, -4 }, { 55582, 10, -4 }, { -58789, 10, -4 }, { -26599, 10, -4 }, { 54554, 10, -4 }, { -855, 10, -3 }, { 27411, 10, -4 }, { -41658, 10, -4 }, { 20201, 10, -4 }, { 3785, 10, -3 }, { 41449, 10, -4 }, { -52871, 10, -4 }, { -42482, 10, -4 }, { -36603, 10, -4 }, { -5694, 10, -4 }, { -1402, 10, -3 }, { 10842, 10, -4 }, { 3468, 10, -3 }, { -30619, 10, -4 }, { -24174, 10, -4 }, { 4933, 10, -3 }, { -753, 10, -4 }, { -5678, 10, -4 }, { -35368, 10, -4 }, { 53688, 10, -4 }, { 2191, 10, -4 }, { -10376, 10, -4 }, { -40669, 10, -4 }, { -14905, 10, -4 }, { -50546, 10, -4 }, { -19646, 10, -4 }, { -43954, 10, -4 }, { -28054, 10, -4 }, { -45041, 10, -4 }, { -24841, 10, -4 }, { -57195, 10, -4 }, { -31135, 10, -4 }, { -5456, 10, -3 }, { -9234, 10, -4 }, { -53931, 10, -4 }, { -47043, 10, -4 }, { -53398, 10, -4 }, { -40508, 10, -4 }, { 55294, 10, -4 }, { 48699, 10, -4 }, { -3643, 10, -4 }, { -1236, 10, -4 }, { -8598, 10, -4 }, { -11571, 10, -4 }, { -37246, 10, -4 }, { -30628, 10, -4 }, { 48108, 10, -4 }, { 5639, 10, -3 }, { 59268, 10, -4 }, { 6017, 10, -4 }, { 707, 10, -3 }, { -1635, 10, -4 }, { -22014, 10, -4 }, { -4999, 10, -3 }, { -2721, 10, -3 }, { -63231, 10, -4 }, { -1434, 10, -3 }, { -5718, 10, -4 }, { -4127, 10, -4 }, { -48097, 10, -4 }, { -5603, 10, -3 }, { -59765, 10, -4 }, { -52908, 10, -4 }, { -50042, 10, -4 }, { -59555, 10, -4 }, { -55184, 10, -4 }, { -46684, 10, -4 }, { -34992, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, 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, 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, aromatic }, aid1 { 11, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 37, 38, 39, 39, 40, 41, 42, 43, 44, 45, 46, 46, 47, 48, 49, 49, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 60, 60, 61, 61, 62, 62, 63, 64, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 73, 74, 75, 76, 77, 78, 78, 79, 80, 81, 81, 82, 82, 83, 85, 93, 93, 94, 94, 95, 96, 97, 98, 99, 100, 101, 102 }, aid2 { 20, 23, 21, 24, 50, 52, 25, 29, 27, 28, 26, 32, 33, 35, 31, 37, 30, 36, 34, 38, 40, 42, 26, 39, 44, 30, 41, 31, 43, 33, 45, 46, 49, 34, 48, 55, 58, 38, 60, 42, 56, 40, 57, 61, 41, 43, 62, 44, 64, 45, 47, 54, 47, 59, 48, 63, 54, 65, 66, 66, 69, 59, 73, 65, 70, 67, 68, 63, 69, 71, 68, 71, 70, 72, 67, 72, 75, 74, 74, 76, 77, 78, 80, 81, 82, 75, 76, 79, 83, 77, 84, 79, 85, 80, 86, 84, 85, 83, 86, 84, 86, 95, 97, 96, 98, 101, 102, 99, 100, 103, 104, 103, 104 } } } } } }, 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 { 695, 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 10 }, { 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 6 }, { 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 '00000371E07F3C000000000000000000000018300001830408103C78 C183060C000000B15400001E00000000000E08E1980633C8C3000400880224D248008200002102 00008801086C88882636C8F1998630086DE003C8E827B8C8F08FC8000240001200009000048000 240001000008000000'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/C99H30N2O8/c1-5-106-90(102)98-92(104)108-13-20-9- 22-18(7-16(20)3)11-101-15-100(22)12-19-8-17(4)21(10-23(19)101)14-109-93(105)99 (91(103)107-6-2)95-83-67-51-38-34-33-26-28-32-25-24-29(26)44-55-41-30(24)27-31 (25)45-56-42(32)50-36(28)37(34)52-47-40(38)54-49-60(47)76-80-64-62(49)78(87(95 )70(54)67)81-65(64)63-61-48-39(53(41)69-77(61)88(81)96(95,99)85(69)73(55)72(83 )57(44)43(33)51)35(27)46-58(45)74-71(56)82-66(50)68(52)84(76)94(82,98)97(98)86 (74)75(59(46)48)79(63)89(80)97/h7-10H,5-6,11-15H2,1-4H3/t94?,95?,96?,97?,98-,9 9-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NTCWGAKDAJEJCB-ATNXPCQWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 176, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1375.20357075" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C99H30N2O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1375.3" }, { 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)OCC3=CC4=C(CN5CN4CC6=C5C=C(COC(=O)C7(C89C7 4C5=C7C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%14=C%14C%18=C%13C%11=C%11C%13=C%19 C11C%11=C%18C%11=C%14C%14=C%17C%17=C%18C%16=C%16C%20=C(C4=C7C%12=C%15%20)C4=C% 16C7=C%12C%15=C%16C%20=C%21C%22=C%16C(=C8C8=C5C(=C%10%13)C(=C%228)C%19=C%21C5= C8C%20=C(C%15=C%187)C%17=C%14C8=C%11C125)C%12=C94)C(=O)OCC)C(=C6)C)C=C3C" }, { 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)[C@@]12C(=O)OCC3=CC4=C(CN5CN4CC6=C5C=C(COC(=O)[C@] 7(C89C74C5=C7C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%14=C%14C%18=C%13C%11=C%11C% 13=C%19C11C%11=C%18C%11=C%14C%14=C%17C%17=C%18C%16=C%16C%20=C(C4=C7C%12=C%15%2 0)C4=C%16C7=C%12C%15=C%16C%20=C%21C%22=C%16C(=C8C8=C5C(=C%10%13)C(=C%228)C%19= C%21C5=C8C%20=C(C%15=C%187)C%17=C%14C8=C%11C215)C%12=C94)C(=O)OCC)C(=C6)C)C=C3C" }, { 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 { 112, 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 "1374.20021592" } }, count { heavy-atom 109, atom-chiral 6, atom-chiral-def 2, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }