@MOLECULE 91810646 29 31 1 SMALL USER_CHARGES @ATOM 1 S1 3.9117 2.5210 0.2520 S 1 noname -0.0498 2 F1 6.6985 6.0625 3.7241 F 1 noname -0.1453 3 F2 0.2083 4.7862 -0.2552 F 1 noname -0.1587 4 F3 2.6578 0.8582 0.2882 F 1 noname -0.1587 5 O1 4.1854 1.7458 -1.1090 O.2 1 noname -0.1798 6 O2 3.5859 1.4730 1.4025 O.2 1 noname -0.1798 7 O3 9.1303 4.1977 -0.7556 O.2 1 noname -0.2419 8 N1 7.2889 4.2735 0.6114 N.3 1 noname 0.0910 9 N2 6.4670 3.4945 -0.0102 N.3 1 noname 0.0259 10 N3 2.6052 3.5581 0.0527 N.3 1 noname 0.1150 11 N4 5.4420 4.2144 1.7778 N.2 1 noname -0.1434 12 N5 9.2073 5.4894 1.1497 N.2 1 noname -0.1336 13 C1 5.3139 3.4366 0.6861 C.2 1 noname 0.0992 14 C2 6.6731 4.7367 1.7322 C.2 1 noname 0.0730 15 C3 1.4707 2.8458 0.0177 C.2 1 noname 0.0722 16 C4 7.2941 5.6236 2.6540 C.2 1 noname 0.0836 17 C5 8.5714 4.6279 0.2764 C.2 1 noname 0.1205 18 C6 0.2497 3.4909 -0.1408 C.2 1 noname 0.0459 19 C7 1.5150 1.4619 0.1399 C.2 1 noname 0.0459 20 C8 8.6302 5.9910 2.3021 C.2 1 noname 0.1031 21 C9 -0.9271 2.7520 -0.1771 C.2 1 noname -0.0112 22 C10 0.3382 0.7230 0.1035 C.2 1 noname -0.0112 23 C11 -0.8828 1.3681 -0.0549 C.2 1 noname -0.0443 24 H1 6.6493 3.0282 -0.8410 H 1 noname 0.1514 25 H2 2.7051 4.0481 -0.7785 H 1 noname 0.1509 26 H3 9.1589 6.6241 2.9022 H 1 noname 0.0873 27 H4 -1.8231 3.2253 -0.2934 H 1 noname 0.0653 28 H5 0.3706 -0.2925 0.1932 H 1 noname 0.0653 29 H6 -1.7464 0.8259 -0.0816 H 1 noname 0.0624 @BOND 1 1 5 2 2 1 6 2 3 1 10 1 4 1 13 1 5 2 16 1 6 3 18 1 7 4 19 1 8 7 17 2 9 8 9 1 10 8 14 1 11 8 17 1 12 9 13 1 13 9 24 1 14 10 15 1 15 10 25 1 16 11 13 2 17 11 14 1 18 12 17 1 19 12 20 2 20 14 16 2 21 15 18 2 22 15 19 1 23 16 20 1 24 18 21 1 25 19 22 2 26 20 26 1 27 21 23 2 28 21 27 1 29 22 23 1 30 22 28 1 31 23 29 1 @SUBSTRUCTURE 1 noname 1