@MOLECULE 119058024 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 -5.6496 3.9970 3.1360 O.2 1 noname -0.2933 2 O2 -1.9519 1.1840 5.6833 O.2 1 noname -0.2933 3 O3 -6.3647 6.3657 1.0729 O.3 1 noname -0.3946 4 O4 -5.4401 -0.9180 8.9745 O.3 1 noname -0.3946 5 N1 -4.3119 3.4069 0.5168 N.3 1 noname -0.1314 6 N2 -3.1474 1.7426 8.0252 N.3 1 noname -0.1314 7 C1 -3.8791 2.4964 5.8208 C.2 1 noname 0.0087 8 C2 -3.6968 2.7014 2.9234 C.2 1 noname 0.0087 9 C3 -5.4544 4.2365 0.4069 C.3 1 noname 0.0343 10 C4 -3.5994 0.4154 8.1748 C.3 1 noname 0.0343 11 C5 -4.8497 3.2447 5.1017 C.2 1 noname 0.0176 12 C6 -2.7266 1.9488 3.6651 C.2 1 noname 0.0176 13 C7 -4.0105 2.4269 7.2415 C.2 1 noname 0.0165 14 C8 -3.5653 2.7765 1.4910 C.2 1 noname 0.0165 15 C9 -2.8275 1.8546 5.0945 C.2 1 noname 0.0789 16 C10 -4.7501 3.3338 3.6773 C.2 1 noname 0.0789 17 C11 -2.6225 -0.3591 9.0617 C.3 1 noname -0.0380 18 C12 -5.7081 4.5625 -1.0663 C.3 1 noname -0.0380 19 C13 -4.9849 0.4186 8.8238 C.3 1 noname 0.0589 20 C14 -5.2192 5.5339 1.1831 C.3 1 noname 0.0589 21 C15 -1.6625 1.2932 2.9792 C.2 1 noname -0.0391 22 C16 -5.9086 3.8941 5.8022 C.2 1 noname -0.0391 23 C17 -2.4886 2.1022 0.8726 C.2 1 noname -0.0391 24 C18 -5.0671 3.0811 7.9122 C.2 1 noname -0.0391 25 C19 -1.5447 1.3689 1.5915 C.2 1 noname -0.0336 26 C20 -6.0187 3.8149 7.2011 C.2 1 noname -0.0336 27 C21 -5.9433 3.2652 -1.8425 C.3 1 noname -0.0638 28 C22 -1.2370 -0.3623 8.4126 C.3 1 noname -0.0638 29 H1 -6.3205 3.7186 0.8188 H 1 noname 0.0492 30 H2 -3.6577 -0.0611 7.1961 H 1 noname 0.0492 31 H3 -3.7981 3.4537 -0.3046 H 1 noname 0.1285 32 H4 -3.0955 2.1666 8.8960 H 1 noname 0.1285 33 H5 -2.9719 -1.3851 9.1773 H 1 noname 0.0280 34 H6 -2.5642 0.1173 10.0403 H 1 noname 0.0280 35 H7 -6.5874 5.2010 -1.1509 H 1 noname 0.0280 36 H8 -4.8420 5.0804 -1.4782 H 1 noname 0.0280 37 H9 -5.0384 5.3016 2.2326 H 1 noname 0.0579 38 H10 -4.3531 6.0518 0.7712 H 1 noname 0.0579 39 H11 -5.6809 0.9704 8.1919 H 1 noname 0.0579 40 H12 -4.9266 0.8950 9.8024 H 1 noname 0.0579 41 H13 -0.9462 0.7440 3.4627 H 1 noname 0.0630 42 H14 -6.6166 4.4357 5.3013 H 1 noname 0.0630 43 H15 -2.3687 2.1337 -0.1355 H 1 noname 0.0639 44 H16 -5.1390 3.0193 8.9273 H 1 noname 0.0639 45 H17 -0.7759 0.8935 1.0987 H 1 noname 0.0623 46 H18 -6.7800 4.2839 7.6993 H 1 noname 0.0623 47 H19 -0.5410 -0.9141 9.0445 H 1 noname 0.0231 48 H20 -1.2953 -0.8388 7.4340 H 1 noname 0.0231 49 H21 -0.8876 0.6637 8.2970 H 1 noname 0.0231 50 H22 -6.1240 3.4974 -2.8921 H 1 noname 0.0231 51 H23 -6.8094 2.7472 -1.4306 H 1 noname 0.0231 52 H24 -5.0639 2.6266 -1.7579 H 1 noname 0.0231 53 H25 -6.2141 7.1967 1.5701 H 1 noname 0.2100 54 H26 -6.3275 -0.9160 9.3902 H 1 noname 0.2100 @BOND 1 1 16 2 2 2 15 2 3 3 20 1 4 3 53 1 5 4 19 1 6 4 54 1 7 5 9 1 8 5 14 1 9 5 31 1 10 6 10 1 11 6 13 1 12 6 32 1 13 7 11 2 14 7 13 1 15 7 15 1 16 8 12 2 17 8 14 1 18 8 16 1 19 9 18 1 20 9 20 1 21 9 29 1 22 10 17 1 23 10 19 1 24 10 30 1 25 11 16 1 26 11 22 1 27 12 15 1 28 12 21 1 29 13 24 2 30 14 23 2 31 17 28 1 32 17 33 1 33 17 34 1 34 18 27 1 35 18 35 1 36 18 36 1 37 19 39 1 38 19 40 1 39 20 37 1 40 20 38 1 41 21 25 2 42 21 41 1 43 22 26 2 44 22 42 1 45 23 25 1 46 23 43 1 47 24 26 1 48 24 44 1 49 25 45 1 50 26 46 1 51 27 50 1 52 27 51 1 53 27 52 1 54 28 47 1 55 28 48 1 56 28 49 1 @SUBSTRUCTURE 1 noname 1