@MOLECULE 90473209 44 44 1 SMALL USER_CHARGES @ATOM 1 S1 -0.5581 -1.4524 -0.8343 S 1 noname -0.0809 2 O1 -0.5405 -1.5164 -2.4393 O.2 1 noname -0.1922 3 O2 -2.0838 -1.4898 -0.3357 O.2 1 noname -0.1922 4 O3 0.6470 -4.9579 0.0578 O.2 1 noname -0.2804 5 O4 2.0313 5.5496 1.8661 O.2 1 noname -0.2809 6 N1 -1.1286 -4.3074 -1.2779 N.3 1 noname -0.0621 7 N2 0.2742 -2.7982 -0.1921 N.3 1 noname 0.1276 8 N3 1.9334 3.5914 0.8398 N.3 1 noname -0.1376 9 C1 -3.2007 -5.5254 -1.1815 C.3 1 noname -0.0404 10 C2 -1.7432 -5.5272 -1.6471 C.3 1 noname 0.0040 11 C3 -3.8653 -6.8444 -1.5808 C.3 1 noname -0.0549 12 C4 0.2679 0.0133 -0.3393 C.2 1 noname 0.0185 13 C5 -5.3227 -6.8426 -1.1152 C.3 1 noname -0.0653 14 C6 -0.0515 -4.0677 -0.4802 C.2 1 noname 0.0228 15 C7 -0.4883 1.1916 -0.3566 C.2 1 noname 0.0224 16 C8 1.6509 0.0349 -0.0670 C.2 1 noname 0.0224 17 C9 1.4647 2.4451 0.3095 C.2 1 noname 0.0094 18 C10 0.1542 2.4163 -0.1881 C.2 1 noname -0.0111 19 C11 2.2435 1.2555 0.3015 C.2 1 noname -0.0111 20 C12 1.3104 4.5637 1.5857 C.2 1 noname 0.0867 21 C13 0.0227 4.6702 2.1067 C.2 1 noname 0.0311 22 C14 -1.0576 3.8887 2.0928 C.2 1 noname -0.0407 23 C15 -2.2562 4.3139 2.7465 C.3 1 noname -0.0465 24 H1 -3.7304 -4.6954 -1.6491 H 1 noname 0.0279 25 H2 -3.2357 -5.4143 -0.0977 H 1 noname 0.0279 26 H3 -1.7082 -5.6382 -2.7309 H 1 noname 0.0433 27 H4 -1.2134 -6.3571 -1.1796 H 1 noname 0.0433 28 H5 -3.8302 -6.9554 -2.6646 H 1 noname 0.0264 29 H6 -3.3355 -7.6743 -1.1132 H 1 noname 0.0264 30 H7 -1.5412 -3.5140 -1.6537 H 1 noname 0.1323 31 H8 -5.7962 -7.7822 -1.3996 H 1 noname 0.0230 32 H9 -5.8525 -6.0126 -1.5827 H 1 noname 0.0230 33 H10 -5.3577 -6.7315 -0.0314 H 1 noname 0.0230 34 H11 0.9799 -2.6259 0.4460 H 1 noname 0.1550 35 H12 -1.5038 1.1582 -0.4772 H 1 noname 0.0639 36 H13 2.2134 -0.8262 -0.1333 H 1 noname 0.0639 37 H14 -0.3618 3.2848 -0.3680 H 1 noname 0.0639 38 H15 3.2297 1.2426 0.5724 H 1 noname 0.0639 39 H16 2.8647 3.7516 0.6836 H 1 noname 0.1374 40 H17 -0.1232 5.5172 2.5980 H 1 noname 0.0671 41 H18 -1.0299 3.0140 1.6299 H 1 noname 0.0574 42 H19 -3.0649 4.3756 2.0184 H 1 noname 0.0273 43 H20 -2.5206 3.5964 3.5233 H 1 noname 0.0273 44 H21 -2.0967 5.2939 3.1963 H 1 noname 0.0273 @BOND 1 1 2 2 2 1 3 2 3 1 7 1 4 1 12 1 5 4 14 2 6 5 20 2 7 6 10 1 8 6 14 1 9 6 30 1 10 7 14 1 11 7 34 1 12 8 17 1 13 8 20 1 14 8 39 1 15 9 10 1 16 9 11 1 17 9 24 1 18 9 25 1 19 10 26 1 20 10 27 1 21 11 13 1 22 11 28 1 23 11 29 1 24 12 15 2 25 12 16 1 26 13 31 1 27 13 32 1 28 13 33 1 29 15 18 1 30 15 35 1 31 16 19 2 32 16 36 1 33 17 18 2 34 17 19 1 35 18 37 1 36 19 38 1 37 20 21 1 38 21 22 2 39 21 40 1 40 22 23 1 41 22 41 1 42 23 42 1 43 23 43 1 44 23 44 1 @SUBSTRUCTURE 1 noname 1