@MOLECULE 76961525 40 41 1 SMALL USER_CHARGES @ATOM 1 S1 -2.9885 2.0054 -0.7802 S 1 noname -0.0427 2 O1 -3.6750 3.5815 -0.8298 O.3 1 noname -0.1482 3 O2 -4.1669 0.9188 -0.6505 O.2 1 noname -0.1681 4 O3 -2.2382 1.7224 -2.1708 O.2 1 noname -0.1681 5 C1 1.6113 2.6808 1.8267 C.2 1 noname -0.0403 6 C2 2.6388 2.6798 2.9443 C.3 1 noname 0.0136 7 C3 0.2325 2.2757 1.8531 C.2 1 noname -0.0265 8 C4 1.3933 3.3020 -0.5632 C.2 1 noname -0.0498 9 C5 -0.5597 2.3868 0.6539 C.2 1 noname 0.0218 10 C6 2.0025 3.8060 -1.8212 C.3 1 noname 0.0104 11 C7 2.1638 3.1794 0.6084 C.2 1 noname -0.0609 12 C8 0.0379 2.9374 -0.5129 C.2 1 noname -0.0378 13 C9 -1.9267 1.9544 0.6508 C.2 1 noname 0.0376 14 C10 -0.4279 1.7655 3.0041 C.2 1 noname -0.0117 15 C11 2.4956 2.2339 4.4094 C.3 1 noname -0.0587 16 C12 3.4621 3.9679 2.8814 C.3 1 noname -0.0587 17 C13 2.5614 2.6297 -2.6242 C.3 1 noname -0.0587 18 C14 3.1351 4.7783 -1.4856 C.3 1 noname -0.0587 19 C15 -2.5279 1.4718 1.8314 C.2 1 noname 0.0264 20 C16 -1.7757 1.3764 3.0033 C.2 1 noname -0.0280 21 H1 3.3828 1.9916 2.5432 H 1 noname 0.0346 22 H2 1.2444 4.3211 -2.4111 H 1 noname 0.0346 23 H3 3.1536 3.4728 0.5749 H 1 noname 0.0628 24 H4 -0.5085 3.1088 -1.3608 H 1 noname 0.0632 25 H5 0.0194 1.6507 3.9023 H 1 noname 0.0629 26 H6 4.1998 3.9671 3.6838 H 1 noname 0.0236 27 H7 2.8015 4.8273 2.9959 H 1 noname 0.0236 28 H8 3.9715 4.0268 1.9195 H 1 noname 0.0236 29 H9 3.4448 2.3748 4.9264 H 1 noname 0.0236 30 H10 1.7243 2.8301 4.8969 H 1 noname 0.0236 31 H11 2.2163 1.1808 4.4430 H 1 noname 0.0236 32 H12 3.5820 5.1481 -2.4085 H 1 noname 0.0236 33 H13 3.0083 2.9994 -3.5471 H 1 noname 0.0236 34 H14 1.7545 1.9370 -2.8634 H 1 noname 0.0236 35 H15 3.3196 2.1146 -2.0343 H 1 noname 0.0236 36 H16 2.7370 5.6164 -0.9135 H 1 noname 0.0236 37 H17 3.8933 4.2633 -0.8957 H 1 noname 0.0236 38 H18 -3.5192 1.1910 1.8545 H 1 noname 0.0640 39 H19 -2.2308 1.0125 3.8582 H 1 noname 0.0623 40 H20 -2.9584 4.2499 -0.8383 H 1 noname 0.2388 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 13 1 5 2 40 1 6 5 6 1 7 5 7 1 8 5 11 2 9 6 15 1 10 6 16 1 11 6 21 1 12 7 9 2 13 7 14 1 14 8 10 1 15 8 11 1 16 8 12 2 17 9 12 1 18 9 13 1 19 10 17 1 20 10 18 1 21 10 22 1 22 11 23 1 23 12 24 1 24 13 19 2 25 14 20 2 26 14 25 1 27 15 29 1 28 15 30 1 29 15 31 1 30 16 26 1 31 16 27 1 32 16 28 1 33 17 33 1 34 17 34 1 35 17 35 1 36 18 32 1 37 18 36 1 38 18 37 1 39 19 20 1 40 19 38 1 41 20 39 1 @SUBSTRUCTURE 1 noname 1