@MOLECULE 76965520 45 46 1 SMALL USER_CHARGES @ATOM 1 S1 -8.8323 5.6601 -1.6118 S 1 noname -0.1220 2 O1 0.9195 6.8052 -0.7009 O.2 1 noname -0.2880 3 O2 -0.2424 2.8945 -1.6829 O.2 1 noname -0.2848 4 O3 -8.5782 7.0774 -0.9375 O.2 1 noname -0.1997 5 O4 -9.9799 4.8950 -0.8207 O.2 1 noname -0.1997 6 N1 1.0008 4.7348 -2.0004 N.3 1 noname 0.0827 7 N2 -1.3147 4.8536 -1.8953 N.3 1 noname -0.0656 8 N3 -9.3170 5.8832 -3.2595 N.3 1 noname -0.0107 9 C1 2.2324 4.1928 -2.5684 C.3 1 noname 0.0367 10 C2 2.8766 5.3446 -3.1070 C.2 1 noname -0.0143 11 C3 2.4047 6.4518 -2.5634 C.2 1 noname 0.0401 12 C4 1.3828 6.1045 -1.6266 C.2 1 noname 0.0641 13 C5 2.8438 7.7794 -2.8628 C.3 1 noname -0.0258 14 C6 -0.1868 4.1313 -1.8554 C.2 1 noname 0.0045 15 C7 -2.5643 4.2186 -1.7427 C.3 1 noname 0.0080 16 C8 3.8998 5.3063 -4.1052 C.3 1 noname -0.0419 17 C9 -3.6803 5.2618 -1.8273 C.3 1 noname -0.0147 18 C10 -4.9742 4.6043 -1.6692 C.2 1 noname -0.0287 19 C11 1.6677 8.5963 -3.4017 C.3 1 noname -0.0611 20 C12 -6.1442 5.3536 -1.7107 C.2 1 noname 0.0164 21 C13 -7.3761 4.7275 -1.5602 C.2 1 noname 0.0206 22 C14 -5.0361 3.2290 -1.4774 C.2 1 noname -0.0261 23 C15 -7.4380 3.3522 -1.3684 C.2 1 noname 0.0120 24 C16 -6.2680 2.6029 -1.3270 C.2 1 noname -0.0347 25 H1 1.9872 3.5028 -3.3758 H 1 noname 0.0488 26 H2 2.9195 3.7452 -1.8503 H 1 noname 0.0488 27 H3 3.2270 8.2484 -1.9566 H 1 noname 0.0315 28 H4 3.6332 7.7403 -3.6134 H 1 noname 0.0315 29 H5 -2.6960 3.4807 -2.5342 H 1 noname 0.0436 30 H6 -2.6036 3.7222 -0.7731 H 1 noname 0.0436 31 H7 3.5107 4.8323 -5.0063 H 1 noname 0.0277 32 H8 4.2187 6.3223 -4.3378 H 1 noname 0.0277 33 H9 4.7499 4.7350 -3.7323 H 1 noname 0.0277 34 H10 -3.6409 5.7582 -2.7969 H 1 noname 0.0329 35 H11 -3.5486 5.9996 -1.0358 H 1 noname 0.0329 36 H12 -1.2715 5.8133 -2.0292 H 1 noname 0.1323 37 H13 2.0024 9.6082 -3.6299 H 1 noname 0.0234 38 H14 0.8783 8.6353 -2.6511 H 1 noname 0.0234 39 H15 1.2845 8.1272 -4.3079 H 1 noname 0.0234 40 H16 -6.0988 6.3628 -1.8514 H 1 noname 0.0642 41 H17 -4.1775 2.6791 -1.4470 H 1 noname 0.0625 42 H18 -8.3420 2.8928 -1.2580 H 1 noname 0.0639 43 H19 -6.3134 1.5937 -1.1862 H 1 noname 0.0623 44 H20 -10.3374 5.8909 -3.3164 H 1 noname 0.1404 45 H21 -8.9498 5.1183 -3.8292 H 1 noname 0.1404 @BOND 1 1 4 2 2 1 5 2 3 1 8 1 4 1 21 1 5 2 12 2 6 3 14 2 7 6 9 1 8 6 12 1 9 6 14 1 10 7 14 1 11 7 15 1 12 7 36 1 13 8 44 1 14 8 45 1 15 9 10 1 16 9 25 1 17 9 26 1 18 10 11 2 19 10 16 1 20 11 12 1 21 11 13 1 22 13 19 1 23 13 27 1 24 13 28 1 25 15 17 1 26 15 29 1 27 15 30 1 28 16 31 1 29 16 32 1 30 16 33 1 31 17 18 1 32 17 34 1 33 17 35 1 34 18 20 2 35 18 22 1 36 19 37 1 37 19 38 1 38 19 39 1 39 20 21 1 40 20 40 1 41 21 23 2 42 22 24 2 43 22 41 1 44 23 24 1 45 23 42 1 46 24 43 1 @SUBSTRUCTURE 1 noname 1