@MOLECULE 86130531 59 61 1 SMALL USER_CHARGES @ATOM 1 O1 1.4086 -2.0994 -2.2169 O.2 1 noname -0.2743 2 N1 -4.0069 -2.9453 0.3418 N.3 1 noname -0.3025 3 N2 -0.3662 -1.2897 -0.9544 N.3 1 noname -0.1308 4 C1 -1.3551 -1.4540 0.1433 C.3 1 noname 0.0271 5 C2 -1.4962 -2.9002 0.7771 C.3 1 noname -0.0148 6 C3 -2.7264 -0.8136 -0.2138 C.3 1 noname -0.0235 7 C4 -2.9049 -3.2621 1.3293 C.3 1 noname 0.0023 8 C5 -3.7262 -1.8925 -0.6743 C.3 1 noname -0.0002 9 C6 -0.4136 -3.3516 1.7642 C.3 1 noname -0.0598 10 C7 -4.3922 -4.0756 -0.5202 C.3 1 noname 0.0023 11 C8 -5.0680 -5.2901 0.1603 C.3 1 noname 0.0131 12 C9 -0.0889 0.0612 -1.3494 C.2 1 noname -0.0207 13 C10 0.2805 -2.3254 -1.6992 C.2 1 noname 0.1336 14 C11 -0.2112 -3.6560 -2.1696 C.3 1 noname 0.0215 15 C12 -5.5202 -6.4084 -0.7095 C.2 1 noname -0.0570 16 C13 -0.0028 1.1482 -0.4321 C.2 1 noname -0.0346 17 C14 0.0579 0.4019 -2.7266 C.2 1 noname -0.0346 18 C15 0.4610 -4.9376 -1.6266 C.3 1 noname -0.0478 19 C16 0.1484 2.4722 -0.8507 C.2 1 noname -0.0539 20 C17 0.2526 1.7322 -3.1467 C.2 1 noname -0.0539 21 C18 -5.9851 -7.5775 -0.0652 C.2 1 noname -0.0637 22 C19 -5.5464 -6.3557 -2.1306 C.2 1 noname -0.0637 23 C20 0.2738 2.7764 -2.2099 C.2 1 noname -0.0613 24 C21 -0.2072 -6.1661 -2.2471 C.3 1 noname -0.0649 25 C22 -6.5156 -8.6437 -0.8149 C.2 1 noname -0.0630 26 C23 -6.0787 -7.4212 -2.8818 C.2 1 noname -0.0630 27 C24 -6.5691 -8.5608 -2.2189 C.2 1 noname -0.0684 28 H1 -1.0730 -0.8353 0.9792 H 1 noname 0.0480 29 H2 -1.3953 -3.6201 -0.0026 H 1 noname 0.0329 30 H3 -3.1251 -0.2980 0.6599 H 1 noname 0.0296 31 H4 -2.5727 -0.0698 -0.9956 H 1 noname 0.0296 32 H5 -3.0818 -2.7189 2.2577 H 1 noname 0.0433 33 H6 -2.9176 -4.3229 1.5795 H 1 noname 0.0433 34 H7 -4.6608 -1.4179 -0.9734 H 1 noname 0.0431 35 H8 -3.3029 -2.3851 -1.5497 H 1 noname 0.0431 36 H9 -0.6395 -4.3582 2.1159 H 1 noname 0.0234 37 H10 -0.3875 -2.6676 2.6125 H 1 noname 0.0234 38 H11 0.5559 -3.3498 1.2660 H 1 noname 0.0234 39 H12 -5.0249 -3.7150 -1.3311 H 1 noname 0.0434 40 H13 -3.4936 -4.4510 -1.0098 H 1 noname 0.0434 41 H14 -5.9016 -4.9461 0.7726 H 1 noname 0.0329 42 H15 -4.4064 -5.6971 0.9250 H 1 noname 0.0329 43 H16 -1.2889 -3.7192 -2.0188 H 1 noname 0.0361 44 H17 -0.0133 -3.7147 -3.2399 H 1 noname 0.0361 45 H18 -0.0588 1.0132 0.5725 H 1 noname 0.0639 46 H19 0.0139 -0.3070 -3.4638 H 1 noname 0.0639 47 H20 0.3523 -4.9735 -0.5426 H 1 noname 0.0268 48 H21 1.5198 -4.9302 -1.8856 H 1 noname 0.0268 49 H22 0.1660 3.2187 -0.1545 H 1 noname 0.0623 50 H23 0.3677 1.9418 -4.1374 H 1 noname 0.0623 51 H24 -5.9584 -7.6742 0.9616 H 1 noname 0.0625 52 H25 -5.2036 -5.5484 -2.6579 H 1 noname 0.0625 53 H26 0.3799 3.7471 -2.5146 H 1 noname 0.0622 54 H27 0.2668 -7.0699 -1.8642 H 1 noname 0.0230 55 H28 -1.2660 -6.1735 -1.9882 H 1 noname 0.0230 56 H29 -0.0986 -6.1302 -3.3311 H 1 noname 0.0230 57 H30 -6.8729 -9.4752 -0.3342 H 1 noname 0.0622 58 H31 -6.1176 -7.3535 -3.8993 H 1 noname 0.0622 59 H32 -6.9662 -9.3247 -2.7660 H 1 noname 0.0622 @BOND 1 1 13 2 2 2 7 1 3 2 8 1 4 2 10 1 5 3 4 1 6 3 12 1 7 3 13 1 8 4 5 1 9 4 6 1 10 4 28 1 11 5 7 1 12 5 9 1 13 5 29 1 14 6 8 1 15 6 30 1 16 6 31 1 17 7 32 1 18 7 33 1 19 8 34 1 20 8 35 1 21 9 36 1 22 9 37 1 23 9 38 1 24 10 11 1 25 10 39 1 26 10 40 1 27 11 15 1 28 11 41 1 29 11 42 1 30 12 16 2 31 12 17 1 32 13 14 1 33 14 18 1 34 14 43 1 35 14 44 1 36 15 21 2 37 15 22 1 38 16 19 1 39 16 45 1 40 17 20 2 41 17 46 1 42 18 24 1 43 18 47 1 44 18 48 1 45 19 23 2 46 19 49 1 47 20 23 1 48 20 50 1 49 21 25 1 50 21 51 1 51 22 26 2 52 22 52 1 53 23 53 1 54 24 54 1 55 24 55 1 56 24 56 1 57 25 27 2 58 25 57 1 59 26 27 1 60 26 58 1 61 27 59 1 @SUBSTRUCTURE 1 noname 1