Marvin 11080716262D 86 98 0 0 0 0 999 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 2.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 6.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 7.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 7.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 2.5724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 2.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6265 1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 2.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 2.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7685 6.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 6.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6264 7.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9119 7.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9119 6.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 7.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 2.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 3.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 6.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 5.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 7.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7685 7.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7685 5.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 3.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 3.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 4.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 4.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 3.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 6.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 6.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 7.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 7.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 2.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 2.5724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 6.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6266 7.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9122 7.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1977 7.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9122 6.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 6.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 2.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4831 2.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6265 1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9121 1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9121 2.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1976 1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 7.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 7.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1977 6.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1977 5.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1976 2.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1976 3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4831 1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 3.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 5.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 4.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 3.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 3.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 4.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7847 6.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 7.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 7.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 9.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 9.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 8.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 8.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 9.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 80 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 2 2 0 0 0 0 5 6 1 0 0 0 0 14 7 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 8 9 2 0 0 0 0 9 42 1 0 0 0 0 13 10 1 0 0 0 0 10 11 1 0 0 0 0 10 21 2 0 0 0 0 11 12 2 0 0 0 0 12 41 1 0 0 0 0 13 41 1 0 0 0 0 14 42 2 0 0 0 0 36 15 1 0 0 0 0 20 15 1 0 0 0 0 16 17 1 0 0 0 0 19 17 1 0 0 0 0 17 18 2 0 0 0 0 27 18 1 0 0 0 0 29 19 2 0 0 0 0 27 20 2 0 0 0 0 20 29 1 0 0 0 0 35 21 1 0 0 0 0 22 21 1 0 0 0 0 31 22 2 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 26 24 1 0 0 0 0 24 25 2 0 0 0 0 31 25 1 0 0 0 0 33 26 2 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 38 35 2 0 0 0 0 35 39 1 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 39 40 2 0 0 0 0 41 79 2 0 0 0 0 42 80 1 0 0 0 0 50 43 1 0 0 0 0 43 44 1 0 0 0 0 43 51 2 0 0 0 0 44 45 2 0 0 0 0 45 78 1 0 0 0 0 49 46 1 0 0 0 0 46 47 1 0 0 0 0 46 57 2 0 0 0 0 47 48 2 0 0 0 0 48 77 1 0 0 0 0 49 77 1 0 0 0 0 50 78 2 0 0 0 0 72 51 1 0 0 0 0 56 51 1 0 0 0 0 52 53 1 0 0 0 0 55 53 1 0 0 0 0 53 54 2 0 0 0 0 63 54 1 0 0 0 0 65 55 2 0 0 0 0 63 56 2 0 0 0 0 56 65 1 0 0 0 0 71 57 1 0 0 0 0 58 57 1 0 0 0 0 67 58 2 0 0 0 0 58 69 1 0 0 0 0 59 60 1 0 0 0 0 62 60 1 0 0 0 0 60 61 2 0 0 0 0 67 61 1 0 0 0 0 69 62 2 0 0 0 0 63 64 1 0 0 0 0 65 66 1 0 0 0 0 67 68 1 0 0 0 0 69 70 1 0 0 0 0 74 71 2 0 0 0 0 71 75 1 0 0 0 0 72 73 2 0 0 0 0 72 76 1 0 0 0 0 73 74 1 0 0 0 0 75 76 2 0 0 0 0 77 80 2 0 0 0 0 78 79 1 0 0 0 0 79 81 1 0 0 0 0 84 81 2 0 0 0 0 81 85 1 0 0 0 0 82 83 2 0 0 0 0 82 86 1 0 0 0 0 83 84 1 0 0 0 0 85 86 2 0 0 0 0 M END > CHEBI:47035 > A,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1) > 3 > (2E,7Z,11E,17E,22Z,26E)-7,22-diphenyl-2,12,17,27-tetrakis(2,4,6-trimethylphenyl)-33,34,37,38-tetraazaheptacyclo[26.2.2.2(13,16).1(3,6).1(8,11).1(18,21).1(23,26)]octatriaconta-1(30),2,4,6(38),7,9,11,13,15,17,19,21(34),22,24,26,28,31,35-octadecaene > C82H72N4 > 1113.47604 > 1112.57570 > 0 > Cc1cc(C)c(c(C)c1)-c1c2ccc(cc2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(-c2c(C)cc(C)cc2C)c2ccc(cc2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2ccccc2)c2ccc1n2 > InChI=1S/C82H72N4/c1-47-39-51(5)73(52(6)40-47)79-61-23-25-62(26-24-61)80(74-53(7)41-48(2)42-54(74)8)70-37-33-67(85-70)78(60-21-17-14-18-22-60)68-34-38-72(86-68)82(76-57(11)45-50(4)46-58(76)12)64-29-27-63(28-30-64)81(75-55(9)43-49(3)44-56(75)10)71-36-32-66(84-71)77(59-19-15-13-16-20-59)65-31-35-69(79)83-65/h13-46,83,86H,1-12H3/b77-65-,77-66-,78-67-,78-68-,79-61-,79-69+,80-62-,80-70+,81-63-,81-71+,82-64-,82-72+ > LRCARASSIHYXNY-PNIUQBLJSA-N $$$$