@MOLECULE 86278241 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 -1.6315 -8.8680 0.9291 S 1 noname 0.0200 2 O1 -4.1882 -1.8694 -4.9051 O.3 1 noname -0.3889 3 O2 -0.6742 -8.0261 -0.2332 O.3 1 noname -0.1050 4 O3 -5.0832 1.1944 -7.7434 O.3 1 noname -0.1620 5 O4 -0.8017 -8.7938 2.4144 O.3 1 noname -0.1169 6 O5 -1.8100 -10.3781 0.4167 O.2 1 noname -0.1289 7 O6 -3.0795 -8.2477 1.2152 O.2 1 noname -0.1289 8 O7 -5.5402 2.4773 -9.5533 O.2 1 noname -0.2577 9 C1 -2.8150 -2.2325 -4.8226 C.3 1 noname 0.0739 10 C2 -2.8862 -3.6414 -4.1642 C.3 1 noname -0.0085 11 C3 -1.5219 -4.3982 -4.1621 C.3 1 noname -0.0301 12 C4 -2.1701 -2.1509 -6.2860 C.3 1 noname 0.0036 13 C5 -1.6282 -5.8862 -3.5849 C.3 1 noname -0.0263 14 C6 -2.8334 -5.9874 -2.5339 C.3 1 noname -0.0332 15 C7 -0.7832 -4.3008 -5.5459 C.3 1 noname -0.0489 16 C8 -0.7874 -2.9153 -6.2355 C.3 1 noname -0.0442 17 C9 -1.8696 -0.6095 -6.6624 C.3 1 noname -0.0059 18 C10 -3.4775 -3.4510 -2.7281 C.3 1 noname -0.0471 19 C11 -2.0598 -1.0917 -4.0456 C.3 1 noname -0.0227 20 C12 -3.3446 -4.6824 -1.8327 C.3 1 noname -0.0494 21 C13 -1.7268 -0.0453 -5.1813 C.3 1 noname -0.0429 22 C14 -0.2161 -6.2840 -2.9714 C.3 1 noname -0.0448 23 C15 -2.5328 -6.9711 -1.3842 C.3 1 noname -0.0214 24 C16 -3.0680 -2.8936 -7.3425 C.3 1 noname -0.0563 25 C17 -1.9096 -6.9840 -4.6869 C.3 1 noname -0.0591 26 C18 -0.0937 -5.9732 -1.4763 C.3 1 noname -0.0243 27 C19 -1.1681 -6.7433 -0.6422 C.3 1 noname 0.0835 28 C20 -2.8983 0.1770 -7.4288 C.2 1 noname -0.0084 29 C21 -2.5024 0.7926 -8.6393 C.2 1 noname -0.0025 30 C22 -4.2282 0.4310 -7.0102 C.2 1 noname -0.0002 31 C23 -3.3922 1.5881 -9.3862 C.2 1 noname 0.0631 32 C24 -4.7099 1.7754 -8.9196 C.2 1 noname 0.1076 33 H1 -3.5892 -4.2819 -4.7228 H 1 noname 0.0335 34 H2 -0.9027 -3.8296 -3.4591 H 1 noname 0.0312 35 H3 -3.7182 -6.3826 -3.0591 H 1 noname 0.0309 36 H4 -1.1948 -5.0057 -6.2714 H 1 noname 0.0270 37 H5 0.2715 -4.5527 -5.3996 H 1 noname 0.0270 38 H6 -0.4264 -3.0744 -7.2548 H 1 noname 0.0273 39 H7 -0.0154 -2.3114 -5.7501 H 1 noname 0.0273 40 H8 -0.9023 -0.5344 -7.1635 H 1 noname 0.0359 41 H9 -4.5397 -3.1752 -2.7871 H 1 noname 0.0270 42 H10 -2.9797 -2.6374 -2.1904 H 1 noname 0.0270 43 H11 -2.6582 -0.6387 -3.2514 H 1 noname 0.0296 44 H12 -1.1386 -1.4560 -3.5891 H 1 noname 0.0296 45 H13 -4.3356 -4.8648 -1.3961 H 1 noname 0.0270 46 H14 -2.6961 -4.4105 -0.9928 H 1 noname 0.0270 47 H15 -2.3532 0.8305 -5.0181 H 1 noname 0.0274 48 H16 -0.7102 0.3054 -5.0282 H 1 noname 0.0274 49 H17 0.0083 -7.3513 -3.0643 H 1 noname 0.0273 50 H18 0.6032 -5.7770 -3.4887 H 1 noname 0.0273 51 H19 -3.3269 -6.8850 -0.6511 H 1 noname 0.0296 52 H20 -2.6261 -7.9855 -1.7742 H 1 noname 0.0296 53 H21 -2.5927 -2.8926 -8.3236 H 1 noname 0.0237 54 H22 -4.0510 -2.4350 -7.4456 H 1 noname 0.0237 55 H23 -3.2336 -3.9378 -7.0655 H 1 noname 0.0237 56 H24 -2.0385 -7.9630 -4.2200 H 1 noname 0.0236 57 H25 -2.8117 -6.7707 -5.2717 H 1 noname 0.0236 58 H26 -1.0677 -7.0927 -5.3724 H 1 noname 0.0236 59 H27 -0.1919 -4.8890 -1.3388 H 1 noname 0.0294 60 H28 0.9197 -6.2522 -1.1697 H 1 noname 0.0294 61 H29 -1.3046 -6.1360 0.2570 H 1 noname 0.0623 62 H30 -4.1544 -0.9008 -4.8694 H 1 noname 0.2108 63 H31 -1.5375 0.6799 -8.9814 H 1 noname 0.0628 64 H32 -4.6132 0.1085 -6.1472 H 1 noname 0.0905 65 H33 -3.0548 2.0336 -10.2495 H 1 noname 0.0686 66 H34 -0.7064 -7.8579 2.6889 H 1 noname 0.2408 @BOND 1 1 3 1 2 1 5 1 3 1 6 2 4 1 7 2 5 9 2 1 6 2 62 1 7 27 3 1 8 4 30 1 9 4 32 1 10 5 66 1 11 8 32 2 12 9 10 1 13 9 12 1 14 9 19 1 15 10 11 1 16 10 18 1 17 10 33 1 18 11 13 1 19 11 15 1 20 11 34 1 21 12 16 1 22 12 17 1 23 12 24 1 24 13 14 1 25 13 22 1 26 13 25 1 27 14 20 1 28 14 23 1 29 14 35 1 30 15 16 1 31 15 36 1 32 15 37 1 33 16 38 1 34 16 39 1 35 17 21 1 36 17 28 1 37 17 40 1 38 18 20 1 39 18 41 1 40 18 42 1 41 19 21 1 42 19 43 1 43 19 44 1 44 20 45 1 45 20 46 1 46 21 47 1 47 21 48 1 48 22 26 1 49 22 49 1 50 22 50 1 51 23 27 1 52 23 51 1 53 23 52 1 54 24 53 1 55 24 54 1 56 24 55 1 57 25 56 1 58 25 57 1 59 25 58 1 60 26 27 1 61 26 59 1 62 26 60 1 63 27 61 1 64 28 29 1 65 28 30 2 66 29 31 2 67 29 63 1 68 30 64 1 69 31 32 1 70 31 65 1 @SUBSTRUCTURE 1 noname 1