@MOLECULE 72941850 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0302 -0.0305 -1.5688 O.2 1 noname -0.2931 2 O2 -8.9498 1.8152 -1.5554 O.2 1 noname -0.2746 3 N1 -2.8047 -0.7186 -0.3586 N.3 1 noname -0.0580 4 N2 0.2768 -4.5694 -2.0271 N.3 1 noname -0.3062 5 N3 -5.5434 -0.5708 1.9213 N.3 1 noname -0.0184 6 N4 -6.5824 -0.1751 1.2760 N.2 1 noname -0.2876 7 N5 -7.1572 0.5754 -0.9578 N.3 1 noname -0.1054 8 C1 -3.0955 -0.8810 1.0816 C.3 1 noname 0.0629 9 C2 -0.7427 -2.1744 -0.5389 C.3 1 noname 0.0353 10 C3 -4.5285 -0.5969 1.0539 C.2 1 noname -0.0407 11 C4 -3.9018 -0.2222 -1.1801 C.3 1 noname 0.0367 12 C5 -4.9497 -0.2087 -0.1770 C.2 1 noname 0.0454 13 C6 -1.5302 -0.9437 -0.8702 C.2 1 noname 0.0480 14 C7 0.7439 -2.2062 -1.0478 C.3 1 noname -0.0292 15 C8 -1.6000 -3.4755 -0.7227 C.3 1 noname -0.0292 16 C9 -2.3909 0.2723 1.8189 C.3 1 noname -0.0409 17 C10 -2.8322 -2.2036 1.8704 C.3 1 noname -0.0409 18 C11 1.2344 -3.6407 -1.3667 C.3 1 noname -0.0014 19 C12 -1.1763 -4.2953 -1.9625 C.3 1 noname -0.0014 20 C13 -6.2891 0.0837 -0.0269 C.2 1 noname 0.0644 21 C14 0.6463 -4.7102 -3.4369 C.3 1 noname -0.0133 22 C15 -8.2206 1.3732 -0.6422 C.2 1 noname 0.1361 23 C16 -8.5193 1.8649 0.7273 C.3 1 noname 0.0239 24 C17 -8.2703 3.3679 0.9041 C.3 1 noname -0.0388 25 C18 -8.4906 3.6979 2.3792 C.3 1 noname -0.0623 26 C19 -6.8615 3.8363 0.4860 C.3 1 noname -0.0623 27 H1 -0.5215 -2.1324 0.5117 H 1 noname 0.0398 28 H2 -4.2134 -0.8943 -1.9810 H 1 noname 0.0488 29 H3 -3.7110 0.7711 -1.5861 H 1 noname 0.0488 30 H4 -2.6760 -3.2504 -0.8335 H 1 noname 0.0287 31 H5 0.8158 -1.5966 -1.9363 H 1 noname 0.0287 32 H6 1.4252 -1.7660 -0.3054 H 1 noname 0.0287 33 H7 -1.5080 -4.1278 0.1521 H 1 noname 0.0287 34 H8 -2.5883 0.2261 2.8922 H 1 noname 0.0253 35 H9 -2.7219 1.2358 1.4349 H 1 noname 0.0253 36 H10 -1.3146 0.1729 1.6570 H 1 noname 0.0253 37 H11 -3.1485 -2.1017 2.9270 H 1 noname 0.0253 38 H12 -3.3148 -3.0664 1.4051 H 1 noname 0.0253 39 H13 -1.7691 -2.4090 2.0341 H 1 noname 0.0253 40 H14 -1.7248 -5.2371 -1.9801 H 1 noname 0.0430 41 H15 -1.4171 -3.7106 -2.8503 H 1 noname 0.0430 42 H16 1.6210 -4.1029 -0.4584 H 1 noname 0.0430 43 H17 2.1029 -3.5344 -2.0167 H 1 noname 0.0430 44 H18 -5.5199 -0.8013 2.8695 H 1 noname 0.1751 45 H19 -0.0501 -5.3891 -3.9290 H 1 noname 0.0394 46 H20 0.6069 -3.7349 -3.9220 H 1 noname 0.0394 47 H21 1.6572 -5.1114 -3.5093 H 1 noname 0.0394 48 H22 -7.0014 0.3683 -1.8999 H 1 noname 0.1387 49 H23 -9.5553 1.6363 0.9775 H 1 noname 0.0363 50 H24 -7.8330 1.3764 1.4190 H 1 noname 0.0363 51 H25 -8.9817 3.9111 0.2822 H 1 noname 0.0302 52 H26 -8.3215 4.7622 2.5426 H 1 noname 0.0233 53 H27 -9.5132 3.4452 2.6592 H 1 noname 0.0233 54 H28 -7.7942 3.1217 2.9884 H 1 noname 0.0233 55 H29 -6.7739 4.9111 0.6447 H 1 noname 0.0233 56 H30 -6.7015 3.6104 -0.5683 H 1 noname 0.0233 57 H31 -6.1133 3.3183 1.0861 H 1 noname 0.0233 @BOND 1 1 13 2 2 2 22 2 3 3 8 1 4 3 11 1 5 3 13 1 6 4 18 1 7 4 19 1 8 4 21 1 9 5 6 1 10 5 10 1 11 5 44 1 12 6 20 2 13 7 20 1 14 7 22 1 15 7 48 1 16 8 10 1 17 8 16 1 18 8 17 1 19 9 13 1 20 9 14 1 21 9 15 1 22 9 27 1 23 10 12 2 24 11 12 1 25 11 28 1 26 11 29 1 27 12 20 1 28 14 18 1 29 14 31 1 30 14 32 1 31 15 19 1 32 15 30 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1 37 17 37 1 38 17 38 1 39 17 39 1 40 18 42 1 41 18 43 1 42 19 40 1 43 19 41 1 44 21 45 1 45 21 46 1 46 21 47 1 47 22 23 1 48 23 24 1 49 23 49 1 50 23 50 1 51 24 25 1 52 24 26 1 53 24 51 1 54 25 52 1 55 25 53 1 56 25 54 1 57 26 55 1 58 26 56 1 59 26 57 1 @SUBSTRUCTURE 1 noname 1