@MOLECULE 70675843 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 0.1148 0.0584 -1.5623 O.3 1 noname -0.1936 2 O2 2.2119 -1.6724 -2.5055 O.3 1 noname -0.3745 3 O3 1.9246 0.8018 -0.2478 O.2 1 noname -0.2402 4 N1 -2.5166 -0.0679 -0.2343 N.3 1 noname -0.3055 5 C1 -0.7487 1.7450 0.1555 C.3 1 noname -0.0012 6 C2 -1.7724 1.4819 -2.1411 C.3 1 noname -0.0012 7 C3 -0.4183 1.3830 -1.3462 C.3 1 noname 0.0755 8 C4 -1.1636 3.2491 0.2296 C.3 1 noname -0.0467 9 C5 -2.2428 2.9746 -2.1537 C.3 1 noname -0.0467 10 C6 -1.8718 0.8378 0.7568 C.3 1 noname 0.0033 11 C7 -2.8845 0.5701 -1.5303 C.3 1 noname 0.0033 12 C8 -2.3103 3.6498 -0.7484 C.3 1 noname -0.0525 13 C9 3.3923 -1.5346 -0.3448 C.3 1 noname 0.0016 14 C10 2.0162 -1.4801 -1.1029 C.3 1 noname 0.1778 15 C11 4.5073 -0.5293 -0.7465 C.3 1 noname -0.0468 16 C12 4.1482 -2.8685 -0.4761 C.3 1 noname -0.0468 17 C13 1.3827 -0.1066 -0.9138 C.2 1 noname 0.1603 18 C14 5.4631 -2.5481 0.2275 C.3 1 noname -0.0529 19 C15 5.7881 -1.0964 -0.1213 C.3 1 noname -0.0529 20 C16 -3.7036 -0.6778 0.3629 C.3 1 noname -0.0133 21 C17 0.9891 -2.5086 -0.5461 C.2 1 noname -0.0368 22 C18 0.4074 -3.4405 -1.3977 C.2 1 noname -0.0453 23 C19 0.6535 -2.4951 0.8027 C.2 1 noname -0.0453 24 C20 -0.5099 -4.3589 -0.9006 C.2 1 noname -0.0574 25 C21 -0.2638 -3.4135 1.2999 C.2 1 noname -0.0574 26 C22 -0.8455 -4.3454 0.4483 C.2 1 noname -0.0608 27 H1 0.1307 1.6348 0.7968 H 1 noname 0.0342 28 H2 -1.6067 1.1665 -3.1692 H 1 noname 0.0342 29 H3 0.2904 2.1049 -1.7780 H 1 noname 0.0616 30 H4 -1.4542 3.4960 1.2507 H 1 noname 0.0271 31 H5 -0.2884 3.8188 -0.0828 H 1 noname 0.0271 32 H6 -3.2170 3.0445 -2.6376 H 1 noname 0.0271 33 H7 -1.4840 3.5224 -2.7125 H 1 noname 0.0271 34 H8 -2.6315 1.4629 1.2259 H 1 noname 0.0434 35 H9 -1.4765 0.1975 1.5455 H 1 noname 0.0434 36 H10 -3.7996 1.1485 -1.4037 H 1 noname 0.0434 37 H11 -3.1350 -0.2443 -2.2101 H 1 noname 0.0434 38 H12 -3.2738 3.4328 -0.2870 H 1 noname 0.0267 39 H13 -2.3172 4.7329 -0.8700 H 1 noname 0.0267 40 H14 3.2320 -1.3879 0.7233 H 1 noname 0.0341 41 H15 3.6183 -3.6426 0.0789 H 1 noname 0.0271 42 H16 4.3176 -3.0990 -1.5279 H 1 noname 0.0271 43 H17 4.2912 0.4461 -0.3106 H 1 noname 0.0271 44 H18 4.6103 -0.5225 -1.8316 H 1 noname 0.0271 45 H19 5.3307 -2.6419 1.3054 H 1 noname 0.0267 46 H20 6.2630 -3.2319 -0.0567 H 1 noname 0.0267 47 H21 6.0212 -0.5470 0.7908 H 1 noname 0.0267 48 H22 6.5995 -1.0104 -0.8440 H 1 noname 0.0267 49 H23 -4.1755 -1.3405 -0.3625 H 1 noname 0.0394 50 H24 -4.4066 0.1032 0.6527 H 1 noname 0.0394 51 H25 -3.4136 -1.2507 1.2437 H 1 noname 0.0394 52 H26 2.7962 -0.9668 -2.8536 H 1 noname 0.2120 53 H27 0.6536 -3.4504 -2.3875 H 1 noname 0.0626 54 H28 1.0803 -1.8112 1.4276 H 1 noname 0.0626 55 H29 -0.9367 -5.0428 -1.5255 H 1 noname 0.0622 56 H30 -0.5101 -3.4036 2.2897 H 1 noname 0.0622 57 H31 -1.5186 -5.0194 0.8131 H 1 noname 0.0622 @BOND 1 1 7 1 2 1 17 1 3 14 2 1 4 2 52 1 5 3 17 2 6 4 10 1 7 4 11 1 8 4 20 1 9 5 7 1 10 5 8 1 11 5 10 1 12 5 27 1 13 6 7 1 14 6 9 1 15 6 11 1 16 6 28 1 17 7 29 1 18 8 12 1 19 8 30 1 20 8 31 1 21 9 12 1 22 9 32 1 23 9 33 1 24 10 34 1 25 10 35 1 26 11 36 1 27 11 37 1 28 12 38 1 29 12 39 1 30 13 14 1 31 13 15 1 32 13 16 1 33 13 40 1 34 14 17 1 35 14 21 1 36 15 19 1 37 15 43 1 38 15 44 1 39 16 18 1 40 16 41 1 41 16 42 1 42 18 19 1 43 18 45 1 44 18 46 1 45 19 47 1 46 19 48 1 47 20 49 1 48 20 50 1 49 20 51 1 50 21 22 2 51 21 23 1 52 22 24 1 53 22 53 1 54 23 25 2 55 23 54 1 56 24 26 2 57 24 55 1 58 25 26 1 59 25 56 1 60 26 57 1 @SUBSTRUCTURE 1 noname 1