@MOLECULE 118796426 54 55 1 SMALL USER_CHARGES @ATOM 1 O1 0.0942 -0.8804 0.6286 O.3 1 noname -0.2793 2 O2 0.3585 4.4335 -0.6838 O.3 1 noname -0.2793 3 O3 7.8727 4.1589 -3.0156 O.3 1 noname -0.2753 4 N1 4.7379 4.0030 -0.1710 N.3 1 noname -0.3122 5 C1 -2.0914 0.2578 -0.6939 C.3 1 noname 0.0217 6 C2 -0.9041 1.0358 -0.3525 C.2 1 noname -0.0244 7 C3 1.3567 2.5173 0.2974 C.2 1 noname -0.0254 8 C4 2.5441 3.2953 0.6387 C.3 1 noname 0.0251 9 C5 0.1593 0.4287 0.3053 C.2 1 noname -0.0184 10 C6 3.5490 3.2239 -0.5128 C.3 1 noname -0.0003 11 C7 0.2934 3.1244 -0.3605 C.2 1 noname -0.0182 12 C8 -0.8370 2.3837 -0.6854 C.2 1 noname -0.0260 13 C9 1.2897 1.1694 0.6303 C.2 1 noname -0.0259 14 C10 -1.9160 -0.3572 -2.0838 C.3 1 noname -0.0586 15 C11 -3.3182 1.1720 -0.6918 C.3 1 noname -0.0586 16 C12 5.6982 3.9348 -1.2713 C.3 1 noname 0.0232 17 C13 6.8855 4.7128 -0.9300 C.2 1 noname -0.0191 18 C14 7.9433 4.7968 -1.8279 C.2 1 noname 0.0077 19 C15 6.9582 5.3696 0.2929 C.2 1 noname -0.0436 20 C16 -0.4764 -1.0209 1.9214 C.3 1 noname 0.0423 21 C17 -0.1664 5.2110 0.3822 C.3 1 noname 0.0423 22 C18 9.0737 5.5376 -1.5030 C.2 1 noname -0.0289 23 C19 8.0886 6.1104 0.6178 C.2 1 noname -0.0706 24 C20 9.1463 6.1943 -0.2801 C.2 1 noname -0.0516 25 C21 7.2939 5.0224 -3.9830 C.3 1 noname 0.0423 26 H1 -2.2288 -0.5363 0.0401 H 1 noname 0.0347 27 H2 2.2610 4.3339 0.8100 H 1 noname 0.0330 28 H3 2.9976 2.8885 1.5425 H 1 noname 0.0330 29 H4 3.0955 3.6307 -1.4166 H 1 noname 0.0431 30 H5 3.8320 2.1854 -0.6841 H 1 noname 0.0431 31 H6 -1.6173 2.8292 -1.1682 H 1 noname 0.0654 32 H7 2.0700 0.7239 1.1130 H 1 noname 0.0654 33 H8 -2.8024 -0.9381 -2.3386 H 1 noname 0.0236 34 H9 -1.7785 0.4368 -2.8177 H 1 noname 0.0236 35 H10 -4.2046 0.5911 -0.9466 H 1 noname 0.0236 36 H11 -3.4432 1.6101 0.2984 H 1 noname 0.0236 37 H12 -3.1808 1.9661 -1.4258 H 1 noname 0.0236 38 H13 -1.0420 -1.0086 -2.0852 H 1 noname 0.0236 39 H14 4.4726 4.9768 -0.0104 H 1 noname 0.1225 40 H15 5.2447 4.3416 -2.1751 H 1 noname 0.0479 41 H16 5.9813 2.8962 -1.4426 H 1 noname 0.0479 42 H17 6.1821 5.3080 0.9518 H 1 noname 0.0626 43 H18 -0.5290 -2.0779 2.1824 H 1 noname 0.0535 44 H19 -1.4801 -0.5957 1.9237 H 1 noname 0.0535 45 H20 0.1418 -0.4969 2.6503 H 1 noname 0.0535 46 H21 -0.1138 6.2680 0.1211 H 1 noname 0.0535 47 H22 -1.2051 4.9316 0.5585 H 1 noname 0.0535 48 H23 0.4168 5.0304 1.2851 H 1 noname 0.0535 49 H24 9.8498 5.5992 -2.1619 H 1 noname 0.0650 50 H25 8.1420 6.5923 1.5152 H 1 noname 0.0622 51 H26 9.9758 6.7379 -0.0416 H 1 noname 0.0623 52 H27 7.2369 4.5074 -4.9420 H 1 noname 0.0535 53 H28 6.2914 5.3065 -3.6630 H 1 noname 0.0535 54 H29 7.9091 5.9162 -4.0866 H 1 noname 0.0535 @BOND 1 1 9 1 2 1 20 1 3 2 11 1 4 2 21 1 5 3 18 1 6 3 25 1 7 4 10 1 8 4 16 1 9 4 39 1 10 5 6 1 11 5 14 1 12 5 15 1 13 5 26 1 14 6 9 2 15 6 12 1 16 7 8 1 17 7 11 1 18 7 13 2 19 8 10 1 20 8 27 1 21 8 28 1 22 9 13 1 23 10 29 1 24 10 30 1 25 11 12 2 26 12 31 1 27 13 32 1 28 14 33 1 29 14 34 1 30 14 38 1 31 15 35 1 32 15 36 1 33 15 37 1 34 16 17 1 35 16 40 1 36 16 41 1 37 17 18 1 38 17 19 2 39 18 22 2 40 19 23 1 41 19 42 1 42 20 43 1 43 20 44 1 44 20 45 1 45 21 46 1 46 21 47 1 47 21 48 1 48 22 24 1 49 22 49 1 50 23 24 2 51 23 50 1 52 24 51 1 53 25 52 1 54 25 53 1 55 25 54 1 @SUBSTRUCTURE 1 noname 1