@MOLECULE 60196317 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 1.4086 -2.0994 -2.2169 O.2 1 noname -0.2744 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 -0.1309 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 0.1335 14 C11 -0.2112 -3.6560 -2.1696 C.3 1 noname 0.0189 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 -0.0571 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 -6.5156 -8.6437 -0.8149 C.2 1 noname -0.0630 25 C22 -6.0787 -7.4212 -2.8818 C.2 1 noname -0.0630 26 C23 -6.5691 -8.5608 -2.2189 C.2 1 noname -0.0684 27 H1 -1.0730 -0.8353 0.9792 H 1 noname 0.0480 28 H2 -1.3953 -3.6201 -0.0026 H 1 noname 0.0329 29 H3 -3.1251 -0.2980 0.6599 H 1 noname 0.0296 30 H4 -2.5727 -0.0698 -0.9956 H 1 noname 0.0296 31 H5 -3.0818 -2.7189 2.2577 H 1 noname 0.0433 32 H6 -2.9176 -4.3229 1.5795 H 1 noname 0.0433 33 H7 -4.6608 -1.4179 -0.9734 H 1 noname 0.0431 34 H8 -3.3029 -2.3851 -1.5497 H 1 noname 0.0431 35 H9 -0.6395 -4.3582 2.1159 H 1 noname 0.0234 36 H10 -0.3875 -2.6676 2.6125 H 1 noname 0.0234 37 H11 0.5559 -3.3498 1.2660 H 1 noname 0.0234 38 H12 -5.0249 -3.7150 -1.3311 H 1 noname 0.0434 39 H13 -3.4936 -4.4510 -1.0098 H 1 noname 0.0434 40 H14 -5.9016 -4.9461 0.7726 H 1 noname 0.0329 41 H15 -4.4064 -5.6971 0.9250 H 1 noname 0.0329 42 H16 -1.2889 -3.7192 -2.0188 H 1 noname 0.0358 43 H17 0.0187 -3.6975 -3.2343 H 1 noname 0.0358 44 H18 -0.0588 1.0132 0.5725 H 1 noname 0.0639 45 H19 0.0139 -0.3070 -3.4638 H 1 noname 0.0639 46 H20 -0.0151 -5.8128 -2.0687 H 1 noname 0.0235 47 H21 0.3523 -4.9735 -0.5426 H 1 noname 0.0235 48 H22 1.5198 -4.9302 -1.8856 H 1 noname 0.0235 49 H23 0.1660 3.2187 -0.1545 H 1 noname 0.0623 50 H24 0.3677 1.9418 -4.1374 H 1 noname 0.0623 51 H25 -5.9584 -7.6742 0.9616 H 1 noname 0.0625 52 H26 -5.2036 -5.5484 -2.6579 H 1 noname 0.0625 53 H27 0.3799 3.7471 -2.5146 H 1 noname 0.0622 54 H28 -6.8729 -9.4752 -0.3342 H 1 noname 0.0622 55 H29 -6.1176 -7.3535 -3.8993 H 1 noname 0.0622 56 H30 -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 4 3 1 6 3 12 1 7 3 13 1 8 4 5 1 9 4 6 1 10 4 27 1 11 5 7 1 12 5 9 1 13 5 28 1 14 6 8 1 15 6 29 1 16 6 30 1 17 7 31 1 18 7 32 1 19 8 33 1 20 8 34 1 21 9 35 1 22 9 36 1 23 9 37 1 24 10 11 1 25 10 38 1 26 10 39 1 27 11 15 1 28 11 40 1 29 11 41 1 30 12 16 2 31 12 17 1 32 13 14 1 33 14 18 1 34 14 42 1 35 14 43 1 36 15 21 2 37 15 22 1 38 16 19 1 39 16 44 1 40 17 20 2 41 17 45 1 42 18 46 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 24 1 50 21 51 1 51 22 25 2 52 22 52 1 53 23 53 1 54 24 26 2 55 24 54 1 56 25 26 1 57 25 55 1 58 26 56 1 @SUBSTRUCTURE 1 noname 1