@MOLECULE 91799740 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 5.6174 7.2039 -1.6528 O.3 1 noname -0.1451 2 O2 2.2889 7.1699 0.7968 O.3 1 noname -0.2814 3 O3 5.6712 4.9648 -1.8096 O.2 1 noname -0.2513 4 O4 0.6224 3.0697 1.3852 O.2 1 noname -0.3004 5 O5 5.7043 1.3590 4.6606 O.3 1 noname -0.2257 6 O6 6.7475 3.0499 4.6013 O.2 1 noname -0.2568 7 N1 5.6626 2.6277 4.5075 N.2 1 noname -0.2090 8 C1 3.3100 4.5872 -0.2280 C.3 1 noname 0.0244 9 C2 1.7704 4.5759 -0.0499 C.3 1 noname 0.0170 10 C3 3.8910 5.9148 -0.5618 C.2 1 noname 0.1104 11 C4 3.9683 4.0834 0.9999 C.2 1 noname -0.0538 12 C5 3.3367 7.1164 -0.0509 C.2 1 noname 0.0188 13 C6 3.8979 8.3422 -0.3874 C.2 1 noname 0.0123 14 C7 5.0703 5.9823 -1.3653 C.2 1 noname 0.1308 15 C8 4.6775 2.8647 0.9670 C.2 1 noname -0.0400 16 C9 3.8494 4.7791 2.2293 C.2 1 noname -0.0400 17 C10 1.2064 3.2615 0.2885 C.2 1 noname 0.1311 18 C11 5.0541 8.3715 -1.2044 C.2 1 noname 0.0294 19 C12 5.2712 2.3851 2.1311 C.2 1 noname -0.0087 20 C13 4.4189 4.2895 3.4056 C.2 1 noname -0.0087 21 C14 5.1346 3.0700 3.3711 C.2 1 noname 0.0183 22 C15 3.3444 9.5478 0.0926 C.2 1 noname -0.0245 23 C16 1.3847 2.1607 -0.6555 C.3 1 noname -0.0057 24 C17 5.6349 9.6085 -1.5168 C.2 1 noname -0.0111 25 C18 3.9234 10.7758 -0.2158 C.2 1 noname -0.0562 26 C19 5.0698 10.8040 -1.0227 C.2 1 noname -0.0436 27 H1 3.5527 3.9114 -1.0661 H 1 noname 0.0409 28 H2 1.4804 5.1818 0.7989 H 1 noname 0.0356 29 H3 1.3219 5.0007 -0.9354 H 1 noname 0.0356 30 H4 4.7659 2.2986 0.1139 H 1 noname 0.0626 31 H5 3.3326 5.6525 2.2975 H 1 noname 0.0626 32 H6 5.8000 1.5173 2.0330 H 1 noname 0.0656 33 H7 4.3036 4.8444 4.2662 H 1 noname 0.0656 34 H8 2.5111 9.5619 0.6952 H 1 noname 0.0630 35 H9 0.9339 2.4584 -1.6049 H 1 noname 0.0310 36 H10 0.9105 1.2699 -0.2465 H 1 noname 0.0310 37 H11 2.4458 1.9520 -0.7988 H 1 noname 0.0310 38 H12 6.4702 9.6431 -2.1056 H 1 noname 0.0650 39 H13 3.4953 11.6277 0.1449 H 1 noname 0.0622 40 H14 5.4848 11.6986 -1.2521 H 1 noname 0.0623 41 H15 1.6421 7.7797 0.4257 H 1 noname 0.2182 42 H16 5.7933 0.9604 3.7704 H 1 noname 0.2597 43 H17 5.1578 2.9803 5.2147 H 1 noname 0.2774 @BOND 1 1 14 1 2 1 18 1 3 2 12 1 4 2 41 1 5 3 14 2 6 4 17 2 7 5 7 1 8 5 42 1 9 6 7 2 10 7 21 1 11 7 43 1 12 8 9 1 13 8 10 1 14 8 11 1 15 8 27 1 16 9 17 1 17 9 28 1 18 9 29 1 19 10 12 2 20 10 14 1 21 11 15 2 22 11 16 1 23 12 13 1 24 13 18 1 25 13 22 2 26 15 19 1 27 15 30 1 28 16 20 2 29 16 31 1 30 17 23 1 31 18 24 2 32 19 21 2 33 19 32 1 34 20 21 1 35 20 33 1 36 22 25 1 37 22 34 1 38 23 35 1 39 23 36 1 40 23 37 1 41 24 26 1 42 24 38 1 43 25 26 2 44 25 39 1 45 26 40 1 @SUBSTRUCTURE 1 noname 1