@MOLECULE 115988 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 2.9811 -0.6935 5.9354 O.2 1 noname -0.2948 2 C1 2.5627 0.2363 5.2122 C.2 1 noname 0.0154 3 N1 3.2071 1.5860 5.3059 N.3 1 noname -0.0676 4 C2 1.4451 -0.0174 4.2845 C.2 1 noname -0.0086 5 C3 3.5340 1.9091 6.7274 C.3 1 noname 0.0085 6 C4 2.6517 2.7633 4.5532 C.3 1 noname 0.0085 7 C5 1.7993 -0.6640 3.0671 C.2 1 noname -0.0069 8 C6 0.1042 0.3652 4.6168 C.2 1 noname -0.0110 9 C7 2.2733 2.3595 7.5313 C.3 1 noname -0.0136 10 C8 1.3917 3.4012 5.2187 C.3 1 noname -0.0136 11 C9 0.7729 -0.9049 2.1187 C.2 1 noname -0.0240 12 C10 3.1774 -1.0671 2.8029 C.3 1 noname 0.0087 13 C11 -0.9141 0.1185 3.6478 C.2 1 noname -0.0274 14 C12 1.4910 3.4790 6.7768 C.3 1 noname 0.0566 15 C13 -0.5816 -0.5187 2.3825 C.2 1 noname -0.0147 16 O2 0.1882 3.6002 7.3286 O.3 1 noname -0.3929 17 C14 -1.5917 -0.7426 1.3669 C.2 1 noname 0.0474 18 N2 -2.6265 0.1605 1.3820 N.2 1 noname -0.2232 19 C15 -1.6007 -1.7863 0.3678 C.2 1 noname 0.0397 20 C16 -3.6868 0.1297 0.5227 C.2 1 noname 0.0453 21 C17 -0.7149 -2.7500 0.1600 C.1 1 noname -0.0102 22 C18 -2.7044 -1.7998 -0.5024 C.2 1 noname 0.0368 23 N3 -3.6938 -0.8700 -0.4057 N.2 1 noname -0.2318 24 C19 0.0694 -3.6400 -0.0616 C.1 1 noname -0.0269 25 C20 -2.7914 -2.8322 -1.5311 C.3 1 noname 0.0467 26 C21 0.9434 -4.6169 -0.2918 C.2 1 noname -0.0258 27 C22 -4.0648 -3.6541 -1.3223 C.3 1 noname -0.0597 28 C23 2.2006 -4.6261 0.3892 C.2 1 noname 0.0129 29 C24 0.6536 -5.6770 -1.2149 C.2 1 noname -0.0243 30 N4 3.0697 -5.6645 0.1152 N.2 1 noname -0.2633 31 C25 1.5665 -6.7392 -1.4822 C.2 1 noname -0.0315 32 C26 2.7982 -6.6881 -0.7719 C.2 1 noname 0.0173 33 N5 3.7108 -7.6497 -0.9668 N.3 1 noname -0.1209 34 H1 3.8743 0.9713 7.1666 H 1 noname 0.0436 35 H2 4.2066 2.7655 6.6823 H 1 noname 0.0436 36 H3 3.4369 3.5186 4.5877 H 1 noname 0.0436 37 H4 2.3256 2.3596 3.5947 H 1 noname 0.0436 38 H5 -0.1331 0.8284 5.5745 H 1 noname 0.0631 39 H6 1.6099 1.4957 7.5731 H 1 noname 0.0306 40 H7 2.6408 2.8096 8.4535 H 1 noname 0.0306 41 H8 1.3574 4.4327 4.8680 H 1 noname 0.0306 42 H9 0.5645 2.7247 5.0038 H 1 noname 0.0306 43 H10 1.0278 -1.3918 1.1773 H 1 noname 0.0632 44 H11 3.6989 -1.2197 3.7478 H 1 noname 0.0280 45 H12 3.1813 -1.9955 2.2318 H 1 noname 0.0280 46 H13 3.6810 -0.2871 2.2318 H 1 noname 0.0280 47 H14 -1.9388 0.4146 3.8724 H 1 noname 0.0629 48 H15 2.0241 4.4047 6.9933 H 1 noname 0.0601 49 H16 0.2448 3.5949 8.2869 H 1 noname 0.2104 50 H17 -4.4881 0.8667 0.5753 H 1 noname 0.1061 51 H18 -2.8925 -2.3033 -2.4788 H 1 noname 0.0329 52 H19 -1.9414 -3.4939 -1.3642 H 1 noname 0.0329 53 H20 -4.2494 -3.7733 -0.2546 H 1 noname 0.0234 54 H21 -4.9088 -3.1396 -1.7817 H 1 noname 0.0234 55 H22 -3.9436 -4.6351 -1.7817 H 1 noname 0.0234 56 H23 2.4909 -3.8560 1.1038 H 1 noname 0.0853 57 H24 -0.3034 -5.6753 -1.7368 H 1 noname 0.0637 58 H25 1.3372 -7.5399 -2.1853 H 1 noname 0.0656 59 H26 3.4203 -8.6143 -1.0402 H 1 noname 0.1257 60 H27 4.6892 -7.4100 -1.0402 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 2 16 13 15 1 17 14 16 1 18 15 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 1 23 19 22 2 24 20 23 2 25 21 24 3 26 22 25 1 27 22 23 1 28 24 26 1 29 25 27 1 30 26 28 2 31 26 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 5 34 1 38 5 35 1 39 6 36 1 40 6 37 1 41 8 38 1 42 9 39 1 43 9 40 1 44 10 41 1 45 10 42 1 46 11 43 1 47 12 44 1 48 12 45 1 49 12 46 1 50 13 47 1 51 14 48 1 52 16 49 1 53 20 50 1 54 25 51 1 55 25 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 29 57 1 61 31 58 1 62 33 59 1 63 33 60 1 @SUBSTRUCTURE 1 noname 1