@MOLECULE 66651721 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2905 -0.0159 -0.5049 O.2 1 noname -0.2941 2 N1 0.3069 -3.8305 1.7906 N.3 1 noname -0.3032 3 C1 -1.5840 -1.6584 -0.9139 C.3 1 noname 0.0799 4 C2 -1.0844 -2.9640 -0.1989 C.3 1 noname -0.0195 5 C3 -0.1190 -2.6823 0.9808 C.3 1 noname -0.0002 6 C4 0.6560 -3.3319 3.1728 C.3 1 noname -0.0018 7 C5 1.3780 -4.5340 1.0046 C.3 1 noname -0.0018 8 C6 1.9517 -3.9310 3.8058 C.3 1 noname -0.0403 9 C7 2.8058 -3.9562 1.2312 C.3 1 noname -0.0403 10 C8 3.1174 -4.0399 2.7595 C.3 1 noname -0.0509 11 C9 -0.3711 -0.7445 -1.2850 C.2 1 noname -0.0471 12 C10 -2.2742 -2.2126 -2.1759 C.2 1 noname -0.0471 13 C11 -2.6610 -0.9835 -0.0278 C.2 1 noname 0.1432 14 C12 -3.3186 -1.4240 1.2639 C.3 1 noname 0.0045 15 C13 -3.4085 -3.0762 -2.0774 C.2 1 noname -0.0522 16 C14 -0.5088 0.6717 -1.3906 C.2 1 noname -0.0522 17 C15 -1.8503 -1.8969 -3.4962 C.2 1 noname -0.0522 18 C16 0.9324 -1.2563 -1.5733 C.2 1 noname -0.0522 19 C17 -2.4896 -1.5674 2.5517 C.3 1 noname -0.0584 20 C18 -4.0544 -3.6031 -3.2093 C.2 1 noname -0.0592 21 C19 0.5616 1.4853 -1.7630 C.2 1 noname -0.0592 22 C20 -2.4955 -2.4040 -4.6307 C.2 1 noname -0.0592 23 C21 2.0075 -0.4532 -1.9188 C.2 1 noname -0.0592 24 C22 -3.5965 -3.2641 -4.4985 C.2 1 noname -0.0613 25 C23 1.8199 0.9329 -2.0412 C.2 1 noname -0.0613 26 H1 -1.9422 -3.5320 0.1612 H 1 noname 0.0296 27 H2 -0.5360 -3.5856 -0.9068 H 1 noname 0.0296 28 H3 -0.5509 -1.9203 1.6297 H 1 noname 0.0431 29 H4 0.7703 -2.2182 0.5544 H 1 noname 0.0431 30 H5 -0.1870 -3.4996 3.8431 H 1 noname 0.0430 31 H6 0.8185 -2.2596 3.0637 H 1 noname 0.0430 32 H7 1.1346 -4.4949 -0.0571 H 1 noname 0.0430 33 H8 1.4283 -5.5497 1.3970 H 1 noname 0.0430 34 H9 2.8311 -2.9144 0.9117 H 1 noname 0.0279 35 H10 3.5575 -4.4984 0.6575 H 1 noname 0.0279 36 H11 1.7344 -4.9190 4.2118 H 1 noname 0.0279 37 H12 2.2654 -3.3369 4.6641 H 1 noname 0.0279 38 H13 3.7049 -4.9354 2.9620 H 1 noname 0.0267 39 H14 3.7851 -3.1974 2.9400 H 1 noname 0.0267 40 H15 -4.1893 -0.7983 1.4601 H 1 noname 0.0344 41 H16 -3.6406 -2.4496 1.0835 H 1 noname 0.0344 42 H17 -3.7765 -3.3536 -1.1585 H 1 noname 0.0625 43 H18 -1.3970 1.1345 -1.2181 H 1 noname 0.0625 44 H19 -1.0447 -1.2907 -3.6573 H 1 noname 0.0625 45 H20 1.1363 -2.2555 -1.5236 H 1 noname 0.0625 46 H21 -3.1372 -1.8916 3.3664 H 1 noname 0.0235 47 H22 -2.0414 -0.6065 2.8042 H 1 noname 0.0235 48 H23 -1.7029 -2.3059 2.3970 H 1 noname 0.0235 49 H24 -4.8524 -4.2377 -3.1099 H 1 noname 0.0622 50 H25 0.4251 2.4947 -1.8522 H 1 noname 0.0622 51 H26 2.9214 -0.8756 -2.0962 H 1 noname 0.0622 52 H27 -2.1582 -2.1524 -5.5675 H 1 noname 0.0622 53 H28 -4.0634 -3.6347 -5.3240 H 1 noname 0.0622 54 H29 2.5899 1.5158 -2.3414 H 1 noname 0.0622 @BOND 1 1 13 2 2 2 5 1 3 2 6 1 4 2 7 1 5 3 4 1 6 3 11 1 7 3 12 1 8 3 13 1 9 4 5 1 10 4 26 1 11 4 27 1 12 5 28 1 13 5 29 1 14 6 8 1 15 6 30 1 16 6 31 1 17 7 9 1 18 7 32 1 19 7 33 1 20 8 10 1 21 8 36 1 22 8 37 1 23 9 10 1 24 9 34 1 25 9 35 1 26 10 38 1 27 10 39 1 28 11 16 2 29 11 18 1 30 12 15 2 31 12 17 1 32 13 14 1 33 14 19 1 34 14 40 1 35 14 41 1 36 15 20 1 37 15 42 1 38 16 21 1 39 16 43 1 40 17 22 2 41 17 44 1 42 18 23 2 43 18 45 1 44 19 46 1 45 19 47 1 46 19 48 1 47 20 24 2 48 20 49 1 49 21 25 2 50 21 50 1 51 22 24 1 52 22 52 1 53 23 25 1 54 23 51 1 55 24 53 1 56 25 54 1 @SUBSTRUCTURE 1 noname 1