@MOLECULE DB01128 43 44 1 SMALL USER_CHARGES @ATOM 1 S1 1.4588 -2.7509 0.1697 S 1 noname -0.0319 2 O1 0.1388 -1.8786 0.0124 O.2 1 noname -0.1954 3 O2 1.2830 -3.7644 1.3822 O.2 1 noname -0.1954 4 C1 2.8049 -1.7093 0.4794 C.2 1 noname 0.0096 5 C2 1.7516 -3.6750 -1.3470 C.3 1 noname 0.0988 6 C3 3.5471 -1.1994 -0.5795 C.2 1 noname 0.0302 7 C4 3.1443 -1.3823 1.7870 C.2 1 noname 0.0302 8 C5 0.4168 -4.1670 -1.9101 C.3 1 noname 0.1516 9 C6 4.6287 -0.3625 -0.3308 C.2 1 noname 0.0149 10 C7 4.2258 -0.5453 2.0358 C.2 1 noname 0.0149 11 O3 -0.2172 -5.0085 -0.9581 O.3 1 noname -0.3794 12 C8 0.6543 -4.9165 -3.1404 C.2 1 noname 0.1461 13 C9 -0.4837 -2.9670 -2.2098 C.3 1 noname -0.0262 14 C10 4.9680 -0.0354 0.9769 C.2 1 noname 0.0544 15 O4 0.1424 -4.5333 -4.2144 O.2 1 noname -0.2641 16 N1 1.4210 -6.0153 -3.1181 N.3 1 noname -0.1303 17 F1 5.9803 0.7479 1.2098 F 1 noname -0.1622 18 C11 1.6390 -6.7032 -4.2472 C.2 1 noname -0.0033 19 C12 2.4343 -7.8429 -4.2241 C.2 1 noname 0.0112 20 C13 1.0698 -6.2770 -5.4415 C.2 1 noname -0.0207 21 C14 2.6604 -8.5565 -5.3953 C.2 1 noname 0.0383 22 C15 1.2959 -6.9906 -6.6128 C.2 1 noname -0.0023 23 C16 2.0912 -8.1303 -6.5897 C.2 1 noname 0.0266 24 C17 3.4958 -9.7537 -5.3711 C.3 1 noname 0.4174 25 C18 2.3014 -8.7936 -7.6783 C.1 1 noname 0.0684 26 F2 4.8013 -9.4047 -5.6028 F 1 noname -0.1661 27 F3 3.3948 -10.3566 -4.1439 F 1 noname -0.1661 28 F4 3.0758 -10.6238 -6.3437 F 1 noname -0.1661 29 N2 2.4881 -9.3829 -8.6457 N.1 1 noname -0.1827 30 H1 2.1279 -3.0007 -2.1163 H 1 noname 0.0502 31 H2 2.2921 -4.5926 -1.1148 H 1 noname 0.0502 32 H3 3.2810 -1.4559 -1.6050 H 1 noname 0.0639 33 H4 2.5623 -1.7821 2.6174 H 1 noname 0.0639 34 H5 5.2107 0.0374 -1.1611 H 1 noname 0.0653 35 H6 4.4919 -0.2889 3.0612 H 1 noname 0.0653 36 H7 0.0051 -4.7135 -0.0720 H 1 noname 0.2115 37 H8 -0.8184 -2.5210 -1.2733 H 1 noname 0.0265 38 H9 0.0747 -2.2283 -2.7849 H 1 noname 0.0265 39 H10 -1.3490 -3.2967 -2.7849 H 1 noname 0.0265 40 H11 1.8346 -6.3250 -2.2503 H 1 noname 0.1372 41 H12 2.8807 -8.1771 -3.2875 H 1 noname 0.0646 42 H13 0.4461 -5.3832 -5.4597 H 1 noname 0.0639 43 H14 0.8495 -6.6564 -7.5493 H 1 noname 0.0637 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 8 12 1 12 8 13 1 13 9 14 2 14 10 14 1 15 12 15 2 16 12 16 1 17 14 17 1 18 16 18 1 19 18 19 2 20 18 20 1 21 19 21 1 22 20 22 2 23 21 23 2 24 21 24 1 25 22 23 1 26 23 25 1 27 24 26 1 28 24 27 1 29 24 28 1 30 25 29 3 31 5 30 1 32 5 31 1 33 6 32 1 34 7 33 1 35 9 34 1 36 10 35 1 37 11 36 1 38 13 37 1 39 13 38 1 40 13 39 1 41 16 40 1 42 19 41 1 43 20 42 1 44 22 43 1 @SUBSTRUCTURE 1 noname 1