@MOLECULE 76956943 85 84 1 SMALL USER_CHARGES @ATOM 1 O1 -3.1462 -4.2022 -8.2294 O.3 1 noname 0.0000 2 O2 -2.3417 -4.2755 -6.2632 O.2 1 noname 0.0000 3 O3 -1.2159 4.4985 -4.3331 O.2 1 noname 0.0000 4 N1 -2.6497 -1.4282 -5.7939 N.3 1 noname 0.0000 5 N2 -2.3627 2.7894 -3.3767 N.3 1 noname 0.0000 6 C1 -2.9242 0.0473 -5.8342 C.3 1 noname 0.0000 7 C2 -3.1018 -2.0576 -7.0804 C.3 1 noname 0.0000 8 C3 -2.4858 0.7563 -4.5194 C.3 1 noname 0.0000 9 C4 -1.1599 -1.6329 -5.6366 C.3 1 noname 0.0000 10 C5 -3.4380 -2.0317 -4.6554 C.3 1 noname 0.0000 11 C6 6.9723 -2.7819 -3.1193 C.3 1 noname 0.0000 12 C7 5.5894 -2.8393 -2.5127 C.3 1 noname 0.0000 13 C8 7.2966 -4.1256 -3.8516 C.3 1 noname 0.0000 14 C9 -2.7825 2.2214 -4.5788 C.3 1 noname 0.0000 15 C10 5.3413 -1.5030 -1.8182 C.3 1 noname 0.0000 16 C11 8.7163 -4.1458 -4.5087 C.3 1 noname 0.0000 17 C12 3.9476 -1.5483 -1.1995 C.3 1 noname 0.0000 18 C13 8.9570 -5.4723 -5.1953 C.3 1 noname 0.0000 19 C14 3.6894 -0.2302 -0.4980 C.3 1 noname 0.0000 20 C15 10.3567 -5.4284 -5.8154 C.3 1 noname 0.0000 21 C16 -2.8570 -3.5300 -7.1349 C.2 1 noname 0.0000 22 C17 2.2957 -0.2937 0.1387 C.3 1 noname 0.0000 23 C18 10.6226 -6.7639 -6.5174 C.3 1 noname 0.0000 24 C19 2.0851 1.0294 0.8909 C.3 1 noname 0.0000 25 C20 12.0253 -6.7392 -7.1473 C.3 1 noname 0.0000 26 C21 -1.3981 3.7365 -3.3533 C.2 1 noname 0.0000 27 C22 -0.5152 3.8624 -2.2126 C.3 1 noname 0.0000 28 C23 -0.8691 2.8076 -1.1450 C.3 1 noname 0.0000 29 C24 0.7212 1.0838 1.4251 C.2 1 noname 0.0000 30 C25 0.0381 3.0322 0.0581 C.3 1 noname 0.0000 31 C26 -0.1988 1.9809 1.0506 C.2 1 noname 0.0000 32 C27 12.3245 -8.0663 -7.8608 C.3 1 noname 0.0000 33 H1 -4.0000 0.2299 -5.9861 H 1 noname 0.0000 34 H2 -2.3887 0.5110 -6.6793 H 1 noname 0.0000 35 H3 -4.1763 -1.8566 -7.2386 H 1 noname 0.0000 36 H4 -2.5698 -1.5784 -7.9252 H 1 noname 0.0000 37 H5 -3.0161 0.3729 -3.6524 H 1 noname 0.0000 38 H6 -1.4151 0.6563 -4.3428 H 1 noname 0.0000 39 H7 -0.8379 -2.6510 -5.5691 H 1 noname 0.0000 40 H8 -0.7886 -1.3065 -4.6786 H 1 noname 0.0000 41 H9 -0.6178 -1.1656 -6.4679 H 1 noname 0.0000 42 H10 -3.3041 -3.0831 -4.5087 H 1 noname 0.0000 43 H11 -4.5103 -1.8459 -4.7919 H 1 noname 0.0000 44 H12 -3.0925 -1.7097 -3.6867 H 1 noname 0.0000 45 H13 7.0569 -1.9830 -3.8654 H 1 noname 0.0000 46 H14 7.7463 -2.6391 -2.3561 H 1 noname 0.0000 47 H15 4.8560 -3.0036 -3.3092 H 1 noname 0.0000 48 H16 5.5489 -3.6630 -1.7922 H 1 noname 0.0000 49 H17 6.5407 -4.3017 -4.6275 H 1 noname 0.0000 50 H18 7.2235 -4.9515 -3.1325 H 1 noname 0.0000 51 H19 -3.8418 2.3567 -4.6883 H 1 noname 0.0000 52 H20 -2.2299 2.5956 -5.4350 H 1 noname 0.0000 53 H21 5.4021 -0.6892 -2.5488 H 1 noname 0.0000 54 H22 6.0928 -1.3463 -1.0374 H 1 noname 0.0000 55 H23 8.7524 -3.3089 -5.2161 H 1 noname 0.0000 56 H24 9.4417 -3.9650 -3.7068 H 1 noname 0.0000 57 H25 3.1949 -1.7019 -1.9823 H 1 noname 0.0000 58 H26 3.8871 -2.3627 -0.4691 H 1 noname 0.0000 59 H27 8.1955 -5.6150 -5.9692 H 1 noname 0.0000 60 H28 8.8881 -6.2742 -4.4526 H 1 noname 0.0000 61 H29 3.7451 0.5905 -1.2268 H 1 noname 0.0000 62 H30 4.4346 -0.0534 0.2849 H 1 noname 0.0000 63 H31 10.4068 -4.6033 -6.5350 H 1 noname 0.0000 64 H32 11.0965 -5.2598 -5.0248 H 1 noname 0.0000 65 H33 1.5252 -0.3957 -0.6423 H 1 noname 0.0000 66 H34 2.2184 -1.1036 0.8654 H 1 noname 0.0000 67 H35 9.8573 -6.9117 -7.2904 H 1 noname 0.0000 68 H36 10.5490 -7.5700 -5.7759 H 1 noname 0.0000 69 H37 -2.6875 2.4156 -2.5296 H 1 noname 0.0000 70 H38 2.3395 1.8017 0.1773 H 1 noname 0.0000 71 H39 2.7796 1.1943 1.7407 H 1 noname 0.0000 72 H40 12.0825 -5.9190 -7.8692 H 1 noname 0.0000 73 H41 12.7703 -6.5736 -6.3632 H 1 noname 0.0000 74 H42 -0.6091 4.8615 -1.7849 H 1 noname 0.0000 75 H43 0.5236 3.7195 -2.5497 H 1 noname 0.0000 76 H44 -1.9019 2.9232 -0.8058 H 1 noname 0.0000 77 H45 -0.7074 1.7901 -1.5485 H 1 noname 0.0000 78 H46 0.4565 0.4012 2.1126 H 1 noname 0.0000 79 H47 -0.1089 4.0089 0.5600 H 1 noname 0.0000 80 H48 1.0331 3.0759 -0.3589 H 1 noname 0.0000 81 H49 -1.1102 1.9258 1.4711 H 1 noname 0.0000 82 H50 13.3218 -8.0264 -8.2989 H 1 noname 0.0000 83 H51 11.5882 -8.2298 -8.6477 H 1 noname 0.0000 84 H52 12.2759 -8.8843 -7.1420 H 1 noname 0.0000 85 H53 -2.6729 -5.0534 -8.2905 H 1 noname 0.0000 @BOND 1 1 21 1 2 1 85 1 3 2 21 2 4 3 26 2 5 4 6 1 6 4 7 1 7 4 9 1 8 4 10 1 9 5 14 1 10 5 26 1 11 5 69 1 12 6 8 1 13 6 33 1 14 6 34 1 15 7 21 1 16 7 35 1 17 7 36 1 18 8 14 1 19 8 37 1 20 8 38 1 21 9 39 1 22 9 40 1 23 9 41 1 24 10 42 1 25 10 43 1 26 10 44 1 27 11 12 1 28 11 13 1 29 11 45 1 30 11 46 1 31 12 15 1 32 12 47 1 33 12 48 1 34 13 16 1 35 13 49 1 36 13 50 1 37 14 51 1 38 14 52 1 39 15 17 1 40 15 53 1 41 15 54 1 42 16 18 1 43 16 55 1 44 16 56 1 45 17 19 1 46 17 57 1 47 17 58 1 48 18 20 1 49 18 59 1 50 18 60 1 51 19 22 1 52 19 61 1 53 19 62 1 54 20 23 1 55 20 63 1 56 20 64 1 57 22 24 1 58 22 65 1 59 22 66 1 60 23 25 1 61 23 67 1 62 23 68 1 63 24 29 1 64 24 70 1 65 24 71 1 66 25 32 1 67 25 72 1 68 25 73 1 69 26 27 1 70 27 28 1 71 27 74 1 72 27 75 1 73 28 30 1 74 28 76 1 75 28 77 1 76 29 31 2 77 29 78 1 78 30 31 1 79 30 79 1 80 30 80 1 81 31 81 1 82 32 82 1 83 32 83 1 84 32 84 1 @SUBSTRUCTURE 1 noname 1