@MOLECULE 91667672 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 5.5496 4.2403 -0.4584 O.3 1 noname -0.2023 2 O2 7.4055 3.3140 0.4191 O.2 1 noname -0.2514 3 O3 -2.5857 -0.4463 -6.4583 O.3 1 noname -0.2870 4 O4 4.4715 1.8238 2.6686 O.2 1 noname -0.2961 5 C1 3.8001 3.5172 -2.1284 C.3 1 noname -0.0024 6 C2 2.3588 4.1477 -2.2918 C.3 1 noname -0.0300 7 C3 1.6231 3.6325 -3.5860 C.3 1 noname -0.0307 8 C4 1.4770 2.0571 -3.3807 C.3 1 noname 0.0128 9 C5 4.1685 4.1396 -0.7465 C.3 1 noname 0.0729 10 C6 3.7158 1.9674 -2.0576 C.3 1 noname -0.0445 11 C7 2.5735 5.6317 -1.9243 C.3 1 noname -0.0470 12 C8 2.8746 1.3527 -3.2064 C.3 1 noname -0.0454 13 C9 3.5144 5.5386 -0.7017 C.3 1 noname -0.0252 14 C10 0.2747 4.3871 -3.8177 C.3 1 noname -0.0455 15 C11 4.8538 3.8118 -3.2626 C.3 1 noname -0.0569 16 C12 0.4989 1.4080 -4.2989 C.2 1 noname -0.0709 17 C13 -0.9268 3.5614 -4.3204 C.3 1 noname 0.0081 18 C14 -0.6895 2.1438 -4.6659 C.2 1 noname -0.0488 19 C15 0.6233 0.0343 -4.7052 C.2 1 noname -0.0542 20 C16 -1.7327 1.5239 -5.3864 C.2 1 noname -0.0371 21 C17 6.1850 3.2250 0.1645 C.2 1 noname 0.1448 22 C18 -0.4210 -0.5769 -5.4380 C.2 1 noname -0.0413 23 C19 -1.5933 0.1576 -5.7707 C.2 1 noname -0.0099 24 C20 5.4466 2.0230 0.5406 C.3 1 noname 0.0924 25 C21 5.5193 1.8398 1.9872 C.2 1 noname 0.1396 26 C22 6.8159 1.6753 2.6379 C.3 1 noname 0.0064 27 C23 7.1760 0.1892 2.6890 C.3 1 noname -0.0492 28 C24 8.5347 0.0168 3.3710 C.3 1 noname -0.0650 29 H1 1.6688 3.8344 -1.4866 H 1 noname 0.0312 30 H2 2.2178 3.8294 -4.4861 H 1 noname 0.0312 31 H3 0.9759 1.9133 -2.4160 H 1 noname 0.0355 32 H4 3.7520 3.5584 0.0786 H 1 noname 0.0615 33 H5 3.2926 1.6700 -1.0981 H 1 noname 0.0273 34 H6 4.7182 1.5392 -2.0592 H 1 noname 0.0273 35 H7 1.6239 6.0715 -1.6193 H 1 noname 0.0270 36 H8 3.0778 6.1468 -2.7418 H 1 noname 0.0270 37 H9 2.7248 0.2896 -3.0184 H 1 noname 0.0273 38 H10 3.4114 1.4874 -4.1455 H 1 noname 0.0273 39 H11 2.9314 5.6380 0.2139 H 1 noname 0.0293 40 H12 4.2508 6.3392 -0.7718 H 1 noname 0.0293 41 H13 -0.0049 4.9190 -2.9083 H 1 noname 0.0273 42 H14 0.4539 5.1947 -4.5275 H 1 noname 0.0273 43 H15 5.7953 3.3185 -3.0209 H 1 noname 0.0237 44 H16 4.4792 3.4335 -4.2137 H 1 noname 0.0237 45 H17 5.0158 4.8871 -3.3376 H 1 noname 0.0237 46 H18 -1.7409 3.6280 -3.5986 H 1 noname 0.0316 47 H19 -1.3761 4.0539 -5.1827 H 1 noname 0.0316 48 H20 1.4606 -0.4970 -4.4661 H 1 noname 0.0626 49 H21 -2.5748 2.0458 -5.6290 H 1 noname 0.0653 50 H22 -0.3329 -1.5503 -5.7299 H 1 noname 0.0650 51 H23 4.4042 2.1278 0.2395 H 1 noname 0.0453 52 H24 5.8833 1.1575 0.0423 H 1 noname 0.0453 53 H25 -3.3156 0.1909 -6.6058 H 1 noname 0.2181 54 H26 6.7664 2.0723 3.6519 H 1 noname 0.0346 55 H27 7.5767 2.2143 2.0734 H 1 noname 0.0346 56 H28 6.4151 -0.3498 3.2536 H 1 noname 0.0268 57 H29 7.2254 -0.2078 1.6751 H 1 noname 0.0268 58 H30 8.7912 -1.0419 3.4074 H 1 noname 0.0230 59 H31 8.4853 0.4138 4.3849 H 1 noname 0.0230 60 H32 9.2955 0.5558 2.8064 H 1 noname 0.0230 @BOND 1 9 1 1 2 1 21 1 3 2 21 2 4 3 23 1 5 3 53 1 6 4 25 2 7 5 6 1 8 5 9 1 9 5 10 1 10 5 15 1 11 6 7 1 12 6 11 1 13 6 29 1 14 7 8 1 15 7 14 1 16 7 30 1 17 8 12 1 18 8 16 1 19 8 31 1 20 9 13 1 21 9 32 1 22 10 12 1 23 10 33 1 24 10 34 1 25 11 13 1 26 11 35 1 27 11 36 1 28 12 37 1 29 12 38 1 30 13 39 1 31 13 40 1 32 14 17 1 33 14 41 1 34 14 42 1 35 15 43 1 36 15 44 1 37 15 45 1 38 16 18 2 39 16 19 1 40 17 18 1 41 17 46 1 42 17 47 1 43 18 20 1 44 19 22 2 45 19 48 1 46 20 23 2 47 20 49 1 48 21 24 1 49 22 23 1 50 22 50 1 51 24 25 1 52 24 51 1 53 24 52 1 54 25 26 1 55 26 27 1 56 26 54 1 57 26 55 1 58 27 28 1 59 27 56 1 60 27 57 1 61 28 58 1 62 28 59 1 63 28 60 1 @SUBSTRUCTURE 1 noname 1