@MOLECULE 71737791 40 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.7805 -3.8463 -0.3029 Cl 1 noname -0.0601 2 S1 -0.2507 -4.2956 -0.5903 S 1 noname -0.1186 3 O1 -1.8191 0.7610 -2.0032 O.2 1 noname -0.2738 4 O2 -1.7342 -4.2504 -0.0198 O.2 1 noname -0.1986 5 O3 -0.2638 -4.9212 -2.0519 O.2 1 noname -0.1986 6 N1 -0.1876 2.1496 -0.8566 N.3 1 noname -0.1263 7 N2 2.0541 1.1661 -0.8254 N.3 1 noname -0.1170 8 N3 0.7369 -5.2704 0.4462 N.3 1 noname -0.0098 9 C1 1.2788 2.3633 -1.0380 C.3 1 noname 0.0732 10 C2 1.5080 -0.0888 -0.7398 C.2 1 noname 0.0510 11 C3 0.0851 -0.2918 -0.9485 C.2 1 noname 0.0037 12 C4 -0.7610 0.8582 -1.3448 C.2 1 noname 0.0946 13 C5 -0.9601 3.0795 -0.2785 C.2 1 noname -0.0284 14 C6 1.5834 3.0043 -2.4025 C.3 1 noname -0.0350 15 C7 -0.4953 -1.5980 -0.8629 C.2 1 noname 0.0654 16 C8 2.3737 -1.2019 -0.5095 C.2 1 noname 0.0008 17 C9 0.3911 -2.6904 -0.6558 C.2 1 noname 0.0270 18 C10 1.7860 -2.4983 -0.5017 C.2 1 noname 0.0730 19 C11 -2.3226 2.8525 -0.1231 C.2 1 noname -0.0341 20 C12 -0.3989 4.2710 0.1658 C.2 1 noname -0.0341 21 C13 -3.1239 3.8171 0.4766 C.2 1 noname -0.0579 22 C14 -1.2001 5.2356 0.7655 C.2 1 noname -0.0579 23 C15 -2.5627 5.0086 0.9209 C.2 1 noname -0.0564 24 C16 -3.4043 6.0218 1.5508 C.3 1 noname -0.0026 25 H1 1.6074 3.0850 -0.2904 H 1 noname 0.0646 26 H2 2.6652 1.3039 -0.0848 H 1 noname 0.1297 27 H3 2.6592 3.1472 -2.5047 H 1 noname 0.0260 28 H4 1.0806 3.9689 -2.4711 H 1 noname 0.0260 29 H5 1.2264 2.3509 -3.1986 H 1 noname 0.0260 30 H6 -1.5020 -1.7389 -0.9470 H 1 noname 0.0648 31 H7 3.3738 -1.0726 -0.3567 H 1 noname 0.0655 32 H8 -2.7345 1.9782 -0.4491 H 1 noname 0.0639 33 H9 0.6010 4.4375 0.0517 H 1 noname 0.0639 34 H10 -4.1237 3.6506 0.5907 H 1 noname 0.0625 35 H11 -0.7883 6.1100 1.0915 H 1 noname 0.0625 36 H12 -4.1764 6.3396 0.8501 H 1 noname 0.0279 37 H13 -3.8722 5.6028 2.4417 H 1 noname 0.0279 38 H14 -2.7926 6.8794 1.8308 H 1 noname 0.0279 39 H15 0.1396 -5.8385 1.0503 H 1 noname 0.1404 40 H16 1.3270 -5.8818 -0.1218 H 1 noname 0.1404 @BOND 1 1 18 1 2 2 4 2 3 2 5 2 4 2 8 1 5 2 17 1 6 3 12 2 7 6 9 1 8 6 12 1 9 6 13 1 10 7 9 1 11 7 10 1 12 7 26 1 13 8 39 1 14 8 40 1 15 9 14 1 16 9 25 1 17 10 11 1 18 10 16 2 19 11 12 1 20 11 15 2 21 13 19 2 22 13 20 1 23 14 27 1 24 14 28 1 25 14 29 1 26 15 17 1 27 15 30 1 28 16 18 1 29 16 31 1 30 17 18 2 31 19 21 1 32 19 32 1 33 20 22 2 34 20 33 1 35 21 23 2 36 21 34 1 37 22 23 1 38 22 35 1 39 23 24 1 40 24 36 1 41 24 37 1 42 24 38 1 @SUBSTRUCTURE 1 noname 1