@MOLECULE 111646 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 2.5992 -2.6240 2.4336 O.3 1 noname -0.3897 2 C1 2.8456 -3.2511 3.6836 C.3 1 noname 0.0671 3 C2 1.8024 -4.4068 3.8379 C.3 1 noname -0.0108 4 C3 2.8371 -2.0769 4.7157 C.3 1 noname -0.0108 5 C4 4.2536 -3.8434 3.5963 C.3 1 noname -0.0269 6 C5 0.5653 -4.0992 4.7541 C.3 1 noname 0.0073 7 C6 1.8615 -2.2860 5.9087 C.3 1 noname 0.0073 8 C7 4.5959 -4.5413 4.9141 C.3 1 noname -0.0626 9 N1 0.6033 -2.8246 5.4482 N.3 1 noname -0.0898 10 C8 -0.4855 -2.0051 5.5582 C.2 1 noname 0.0563 11 N2 -0.5541 -0.9745 4.6533 N.2 1 noname -0.2405 12 C9 -1.4482 -2.1200 6.6072 C.2 1 noname 0.0226 13 C10 -1.4965 0.0058 4.7229 C.2 1 noname 0.0409 14 C11 -1.4377 -3.0965 7.4713 C.1 1 noname -0.0108 15 C12 -2.4178 -1.0882 6.6676 C.2 1 noname 0.0318 16 N3 -2.3988 -0.0806 5.7423 N.2 1 noname -0.2612 17 C13 -1.4161 -3.9978 8.2457 C.1 1 noname -0.0214 18 C14 -3.4348 -1.1004 7.7151 C.3 1 noname 0.0469 19 C15 -1.3901 -4.9678 9.0760 C.2 1 noname -0.0012 20 C16 -2.9188 -0.3360 8.9359 C.3 1 noname -0.0597 21 C17 -0.4689 -6.0374 8.8845 C.2 1 noname 0.0138 22 C18 -2.2876 -4.9689 10.1910 C.2 1 noname -0.0239 23 N4 -0.4807 -7.0590 9.8081 N.2 1 noname -0.2580 24 C19 -2.2770 -6.0427 11.1333 C.2 1 noname -0.0291 25 C20 -1.3386 -7.0893 10.8999 C.2 1 noname -0.0077 26 C21 -1.2778 -8.2158 11.8267 C.3 1 noname 0.0297 27 H1 2.4663 -3.2947 1.7598 H 1 noname 0.2108 28 H2 1.3930 -4.5598 2.8393 H 1 noname 0.0309 29 H3 2.3391 -5.2140 4.3364 H 1 noname 0.0309 30 H4 3.8357 -2.0563 5.1521 H 1 noname 0.0309 31 H5 2.4602 -1.2081 4.1759 H 1 noname 0.0309 32 H6 4.2225 -4.6171 2.8292 H 1 noname 0.0293 33 H7 4.9422 -3.0043 3.4966 H 1 noname 0.0293 34 H8 -0.3027 -4.0154 4.1001 H 1 noname 0.0436 35 H9 0.5731 -4.8354 5.5579 H 1 noname 0.0436 36 H10 2.2834 -3.0569 6.5536 H 1 noname 0.0436 37 H11 1.6198 -1.3052 6.3180 H 1 noname 0.0436 38 H12 4.5593 -5.6216 4.7733 H 1 noname 0.0231 39 H13 5.5975 -4.2498 5.2302 H 1 noname 0.0231 40 H14 3.8747 -4.2498 5.6777 H 1 noname 0.0231 41 H15 -1.5271 0.8196 3.9983 H 1 noname 0.1062 42 H16 -4.2841 -0.5467 7.3148 H 1 noname 0.0329 43 H17 -3.5530 -2.1442 8.0060 H 1 noname 0.0329 44 H18 -2.5964 -1.0447 9.6987 H 1 noname 0.0234 45 H19 -2.0764 0.2906 8.6428 H 1 noname 0.0234 46 H20 -3.7160 0.2906 9.3358 H 1 noname 0.0234 47 H21 0.2301 -6.0735 8.0490 H 1 noname 0.0852 48 H22 -2.9867 -4.1433 10.3240 H 1 noname 0.0636 49 H23 -2.9521 -6.0624 11.9888 H 1 noname 0.0642 50 H24 -1.2978 -7.8446 12.8514 H 1 noname 0.0295 51 H25 -2.1337 -8.8698 11.6604 H 1 noname 0.0295 52 H26 -0.3564 -8.7738 11.6604 H 1 noname 0.0295 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 3 18 15 18 1 19 15 16 1 20 17 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 1 27 1 30 3 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 8 38 1 41 8 39 1 42 8 40 1 43 13 41 1 44 18 42 1 45 18 43 1 46 20 44 1 47 20 45 1 48 20 46 1 49 21 47 1 50 22 48 1 51 24 49 1 52 26 50 1 53 26 51 1 54 26 52 1 @SUBSTRUCTURE 1 noname 1