@MOLECULE 90478733 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6680 -1.8658 0.8789 O.3 1 noname -0.3879 2 N1 -1.3996 2.4001 -0.1329 N.3 1 noname -0.3089 3 C1 -1.8294 -0.1968 -0.5621 C.3 1 noname 0.0058 4 C2 -0.5494 -0.6044 0.2043 C.3 1 noname 0.0834 5 C3 -1.7010 1.2956 -1.1072 C.3 1 noname 0.0036 6 C4 -3.1019 -0.4512 0.2817 C.3 1 noname 0.0094 7 C5 0.5842 -0.6428 -0.7570 C.2 1 noname -0.0423 8 C6 -4.3765 -0.0578 -0.3489 C.2 1 noname -0.0575 9 C7 -1.0590 3.6850 -0.7555 C.3 1 noname -0.0136 10 C8 -2.4291 2.7342 0.8254 C.3 1 noname -0.0136 11 C9 1.3246 0.5323 -1.0488 C.2 1 noname -0.0489 12 C10 0.8742 -1.8342 -1.4621 C.2 1 noname -0.0489 13 C11 -5.5027 0.2396 0.4429 C.2 1 noname -0.0645 14 C12 -4.4597 0.1107 -1.7617 C.2 1 noname -0.0645 15 C13 2.3578 0.5077 -1.9978 C.2 1 noname -0.0583 16 C14 1.9227 -1.8648 -2.3935 C.2 1 noname -0.0583 17 C15 -6.6881 0.6326 -0.2124 C.2 1 noname -0.0633 18 C16 -5.5567 0.6774 -2.3780 C.2 1 noname -0.0633 19 C17 2.6629 -0.6967 -2.6570 C.2 1 noname -0.0611 20 C18 -6.7090 0.8578 -1.6084 C.2 1 noname -0.0690 21 H1 -1.9188 -0.9413 -1.3726 H 1 noname 0.0349 22 H2 -0.3487 0.1354 0.9812 H 1 noname 0.0655 23 H3 -2.3904 1.5800 -1.8975 H 1 noname 0.0434 24 H4 -0.7706 1.2655 -1.6744 H 1 noname 0.0434 25 H5 -3.1459 -1.5028 0.5648 H 1 noname 0.0320 26 H6 -3.0513 0.1026 1.2192 H 1 noname 0.0320 27 H7 0.1708 -2.0678 1.3438 H 1 noname 0.2109 28 H8 -2.0807 3.5450 1.4652 H 1 noname 0.0394 29 H9 -3.3289 3.0494 0.2971 H 1 noname 0.0394 30 H10 -2.6540 1.8602 1.4366 H 1 noname 0.0394 31 H11 -0.8570 4.4228 0.0210 H 1 noname 0.0394 32 H12 -1.8932 4.0234 -1.3701 H 1 noname 0.0394 33 H13 -0.1739 3.5629 -1.3798 H 1 noname 0.0394 34 H14 1.1052 1.4227 -0.5919 H 1 noname 0.0626 35 H15 0.3219 -2.6859 -1.3049 H 1 noname 0.0626 36 H16 -5.4892 0.1331 1.4738 H 1 noname 0.0625 37 H17 -3.7048 -0.1297 -2.3897 H 1 noname 0.0625 38 H18 2.8804 1.3660 -2.1979 H 1 noname 0.0622 39 H19 2.1432 -2.7441 -2.8689 H 1 noname 0.0622 40 H20 -7.5561 0.6847 0.3176 H 1 noname 0.0622 41 H21 -5.4981 0.9041 -3.3778 H 1 noname 0.0622 42 H22 3.4328 -0.7241 -3.3284 H 1 noname 0.0622 43 H23 -7.5699 1.0956 -2.1006 H 1 noname 0.0622 @BOND 1 4 1 1 2 1 27 1 3 2 5 1 4 2 9 1 5 2 10 1 6 3 4 1 7 3 5 1 8 3 6 1 9 3 21 1 10 4 7 1 11 4 22 1 12 5 23 1 13 5 24 1 14 6 8 1 15 6 25 1 16 6 26 1 17 7 11 2 18 7 12 1 19 8 13 2 20 8 14 1 21 9 31 1 22 9 32 1 23 9 33 1 24 10 28 1 25 10 29 1 26 10 30 1 27 11 15 1 28 11 34 1 29 12 16 2 30 12 35 1 31 13 17 1 32 13 36 1 33 14 18 2 34 14 37 1 35 15 19 2 36 15 38 1 37 16 19 1 38 16 39 1 39 17 20 2 40 17 40 1 41 18 20 1 42 18 41 1 43 19 42 1 44 20 43 1 @SUBSTRUCTURE 1 noname 1