@MOLECULE 119058023 83 82 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2318 -0.0379 7.1809 O.3 1 noname -0.2051 2 O2 -3.8029 -1.0194 10.3176 O.3 1 noname -0.2043 3 O3 -1.2889 -4.3309 12.4087 O.3 1 noname -0.3782 4 O4 0.3429 1.1432 6.0863 O.2 1 noname -0.2540 5 O5 -2.9389 1.6330 9.9372 O.3 1 noname -0.3881 6 O6 -4.0513 -5.0822 12.8582 O.3 1 noname -0.2094 7 O7 -4.9768 -2.4393 11.6131 O.2 1 noname -0.2529 8 O8 -3.8623 -3.2942 14.2146 O.2 1 noname -0.2437 9 O9 -0.1763 -0.3865 12.5809 O.3 1 noname -0.2180 10 O10 -0.3653 -2.1745 11.2245 O.2 1 noname -0.2548 11 C1 3.4761 -1.7609 3.5405 C.3 1 noname -0.0533 12 C2 4.0996 -3.0427 2.9845 C.3 1 noname -0.0530 13 C3 9.3058 -8.9580 1.8025 C.3 1 noname -0.0533 14 C4 8.1445 -8.1952 1.1619 C.3 1 noname -0.0530 15 C5 2.2725 -2.1171 4.4154 C.3 1 noname -0.0528 16 C6 5.3032 -2.6865 2.1096 C.3 1 noname -0.0498 17 C7 8.9083 -10.4226 1.9971 C.3 1 noname -0.0533 18 C8 8.5421 -6.7306 0.9672 C.3 1 noname -0.0498 19 C9 1.6489 -0.8353 4.9713 C.3 1 noname -0.0439 20 C10 10.0696 -11.1854 2.6377 C.3 1 noname -0.0535 21 C11 5.9267 -3.9683 1.5537 C.3 1 noname -0.0350 22 C12 7.3808 -5.9678 0.3266 C.3 1 noname -0.0350 23 C13 9.6721 -12.6500 2.8324 C.3 1 noname -0.0561 24 C14 0.4454 -1.1915 5.8462 C.3 1 noname 0.0337 25 C15 7.0516 -3.6354 0.7360 C.2 1 noname -0.0885 26 C16 7.7523 -4.5989 0.1447 C.2 1 noname -0.0885 27 C17 10.8334 -13.4129 3.4730 C.3 1 noname -0.0654 28 C18 -2.3554 -3.3933 12.4151 C.3 1 noname 0.1682 29 C19 -0.1497 0.0316 6.3767 C.2 1 noname 0.1406 30 C20 -2.8285 -3.1492 10.9807 C.3 1 noname 0.0727 31 C21 -2.7290 0.6420 8.9420 C.3 1 noname 0.1020 32 C22 -1.8722 -2.0755 13.0240 C.3 1 noname 0.0725 33 C23 -1.4416 0.9531 8.1761 C.3 1 noname 0.0847 34 C24 -2.6080 -0.7307 9.6067 C.3 1 noname 0.0847 35 C25 -3.9250 -2.1852 10.9873 C.2 1 noname 0.1424 36 C26 -3.4615 -3.9198 13.2094 C.2 1 noname 0.1521 37 C27 -0.7661 -1.5490 12.2297 C.2 1 noname 0.1365 38 H1 3.1506 -1.1276 2.7152 H 1 noname 0.0266 39 H2 4.2147 -1.2273 4.1385 H 1 noname 0.0266 40 H3 3.3609 -3.5764 2.3865 H 1 noname 0.0267 41 H4 4.4251 -3.6760 3.8098 H 1 noname 0.0267 42 H5 9.5427 -8.5142 2.7694 H 1 noname 0.0266 43 H6 10.1796 -8.9019 1.1532 H 1 noname 0.0266 44 H7 7.2708 -8.2513 1.8112 H 1 noname 0.0267 45 H8 7.9077 -8.6390 0.1949 H 1 noname 0.0267 46 H9 1.5338 -2.6508 3.8173 H 1 noname 0.0267 47 H10 2.5980 -2.7504 5.2407 H 1 noname 0.0267 48 H11 4.9777 -2.0532 1.2843 H 1 noname 0.0270 49 H12 6.0419 -2.1529 2.7077 H 1 noname 0.0270 50 H13 8.0346 -10.4787 2.6464 H 1 noname 0.0266 51 H14 8.6715 -10.8664 1.0302 H 1 noname 0.0266 52 H15 8.7789 -6.2868 1.9342 H 1 noname 0.0270 53 H16 9.4158 -6.6745 0.3179 H 1 noname 0.0270 54 H17 1.3235 -0.2020 4.1460 H 1 noname 0.0272 55 H18 2.3876 -0.3017 5.5694 H 1 noname 0.0272 56 H19 10.3064 -10.7416 3.6047 H 1 noname 0.0266 57 H20 10.9433 -11.1293 1.9884 H 1 noname 0.0266 58 H21 5.1881 -4.5020 0.9556 H 1 noname 0.0309 59 H22 6.2522 -4.6016 2.3790 H 1 noname 0.0309 60 H23 6.5071 -6.0239 0.9759 H 1 noname 0.0309 61 H24 7.1439 -6.4116 -0.6404 H 1 noname 0.0309 62 H25 8.7984 -12.7061 3.4817 H 1 noname 0.0264 63 H26 9.4353 -13.0938 1.8654 H 1 noname 0.0264 64 H27 -0.2933 -1.7252 5.2481 H 1 noname 0.0372 65 H28 0.7708 -1.8248 6.6715 H 1 noname 0.0372 66 H29 7.3089 -2.6877 0.6100 H 1 noname 0.0572 67 H30 8.5311 -4.3684 -0.4214 H 1 noname 0.0572 68 H31 10.5502 -14.4562 3.6117 H 1 noname 0.0230 69 H32 11.0702 -12.9690 4.4400 H 1 noname 0.0230 70 H33 11.7071 -13.3567 2.8237 H 1 noname 0.0230 71 H34 -3.1727 -4.0880 10.5469 H 1 noname 0.0408 72 H35 -2.0027 -2.7561 10.3877 H 1 noname 0.0408 73 H36 -3.5714 0.6378 8.2502 H 1 noname 0.0649 74 H37 -2.6908 -1.3558 13.0290 H 1 noname 0.0408 75 H38 -1.5352 -2.2494 14.0459 H 1 noname 0.0408 76 H39 -1.5278 1.9310 7.7025 H 1 noname 0.0601 77 H40 -0.5993 0.9573 8.8679 H 1 noname 0.0601 78 H41 -2.4470 -1.4914 8.8428 H 1 noname 0.0601 79 H42 -1.7657 -0.7264 10.2985 H 1 noname 0.0601 80 H43 -0.9859 -4.4872 13.3274 H 1 noname 0.2116 81 H44 -3.0164 2.5122 9.5115 H 1 noname 0.2106 82 H45 -4.9985 -5.2318 13.0605 H 1 noname 0.2214 83 H46 0.2198 0.1891 11.8938 H 1 noname 0.2213 @BOND 1 1 29 1 2 1 33 1 3 2 34 1 4 2 35 1 5 3 28 1 6 3 80 1 7 4 29 2 8 5 31 1 9 5 81 1 10 6 36 1 11 6 82 1 12 7 35 2 13 8 36 2 14 9 37 1 15 9 83 1 16 10 37 2 17 11 12 1 18 11 15 1 19 11 38 1 20 11 39 1 21 12 16 1 22 12 40 1 23 12 41 1 24 13 14 1 25 13 17 1 26 13 42 1 27 13 43 1 28 14 18 1 29 14 44 1 30 14 45 1 31 15 19 1 32 15 46 1 33 15 47 1 34 16 21 1 35 16 48 1 36 16 49 1 37 17 20 1 38 17 50 1 39 17 51 1 40 18 22 1 41 18 52 1 42 18 53 1 43 19 24 1 44 19 54 1 45 19 55 1 46 20 23 1 47 20 56 1 48 20 57 1 49 21 25 1 50 21 58 1 51 21 59 1 52 22 26 1 53 22 60 1 54 22 61 1 55 23 27 1 56 23 62 1 57 23 63 1 58 24 29 1 59 24 64 1 60 24 65 1 61 25 26 2 62 25 66 1 63 26 67 1 64 27 68 1 65 27 69 1 66 27 70 1 67 28 30 1 68 28 32 1 69 28 36 1 70 30 35 1 71 30 71 1 72 30 72 1 73 31 33 1 74 31 34 1 75 31 73 1 76 32 37 1 77 32 74 1 78 32 75 1 79 33 76 1 80 33 77 1 81 34 78 1 82 34 79 1 @SUBSTRUCTURE 1 noname 1