@MOLECULE 101219830 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 2.9253 5.5453 0.8410 O.3 1 noname -0.3897 2 O2 3.5151 4.0261 3.1171 O.3 1 noname -0.3876 3 O3 -0.6625 3.6840 -0.3377 O.3 1 noname -0.2744 4 O4 -0.0891 -2.5787 0.1766 O.3 1 noname -0.2376 5 O5 -2.4409 -2.6601 0.5576 O.3 1 noname -0.2433 6 O6 3.3347 1.3171 -0.6315 O.2 1 noname -0.2738 7 N1 1.4859 -0.0157 -0.2171 N.3 1 noname -0.1167 8 C1 2.3524 4.2501 0.9729 C.3 1 noname 0.0865 9 C2 3.2728 3.3583 1.8985 C.3 1 noname 0.0854 10 C3 2.0497 3.7253 -0.4692 C.3 1 noname 0.0087 11 C4 1.3173 2.4095 -0.4575 C.2 1 noname 0.0903 12 C5 0.0943 -0.0929 -0.0884 C.2 1 noname 0.0429 13 C6 -0.1127 2.3876 -0.3491 C.2 1 noname 0.0085 14 C7 -0.7328 1.1073 -0.1500 C.2 1 noname -0.0055 15 C8 2.0788 1.2079 -0.4816 C.2 1 noname 0.1130 16 C9 4.6998 3.1116 1.3594 C.3 1 noname -0.0338 17 C10 2.6476 2.0657 2.4654 C.3 1 noname -0.0338 18 C11 -0.6036 -1.3237 0.1238 C.2 1 noname 0.0597 19 C12 -2.1355 0.9708 0.0653 C.2 1 noname -0.0281 20 C13 -1.9756 -1.4155 0.3306 C.2 1 noname 0.0429 21 C14 2.3654 -1.1781 -0.1146 C.3 1 noname -0.0002 22 C15 -2.7662 -0.2707 0.2985 C.2 1 noname -0.0125 23 C16 -1.2337 -3.4147 0.3987 C.3 1 noname 0.1588 24 C17 -1.9961 4.1336 -0.6141 C.3 1 noname 0.0423 25 H1 1.3994 4.4485 1.4711 H 1 noname 0.0633 26 H2 1.4585 4.4654 -1.0085 H 1 noname 0.0346 27 H3 3.0280 3.5618 -0.9211 H 1 noname 0.0346 28 H4 2.3845 1.3989 1.6443 H 1 noname 0.0260 29 H5 1.7510 2.3144 3.0330 H 1 noname 0.0260 30 H6 4.6421 2.5917 0.4031 H 1 noname 0.0260 31 H7 5.2071 4.0668 1.2237 H 1 noname 0.0260 32 H8 5.2568 2.5023 2.0712 H 1 noname 0.0260 33 H9 3.3660 1.5711 3.1192 H 1 noname 0.0260 34 H10 -2.7878 1.7514 0.0490 H 1 noname 0.0631 35 H11 2.9999 5.9611 1.7253 H 1 noname 0.2105 36 H12 3.9642 4.8787 2.9386 H 1 noname 0.2109 37 H13 2.9185 -1.2985 -1.0462 H 1 noname 0.0403 38 H14 1.7679 -2.0706 0.0711 H 1 noname 0.0403 39 H15 3.0660 -1.0323 0.7076 H 1 noname 0.0403 40 H16 -3.7795 -0.3514 0.4392 H 1 noname 0.0651 41 H17 -1.3452 -4.1072 -0.4357 H 1 noname 0.0892 42 H18 -1.0711 -4.0519 1.2679 H 1 noname 0.0892 43 H19 -2.0445 5.2169 -0.5037 H 1 noname 0.0535 44 H20 -2.6895 3.6658 0.0848 H 1 noname 0.0535 45 H21 -2.2678 3.8598 -1.6336 H 1 noname 0.0535 @BOND 1 8 1 1 2 1 35 1 3 2 9 1 4 2 36 1 5 3 13 1 6 3 24 1 7 4 18 1 8 4 23 1 9 5 20 1 10 5 23 1 11 6 15 2 12 7 12 1 13 7 15 1 14 7 21 1 15 8 9 1 16 8 10 1 17 8 25 1 18 9 16 1 19 9 17 1 20 10 11 1 21 10 26 1 22 10 27 1 23 11 13 2 24 11 15 1 25 12 14 2 26 12 18 1 27 13 14 1 28 14 19 1 29 16 30 1 30 16 31 1 31 16 32 1 32 17 28 1 33 17 29 1 34 17 33 1 35 18 20 2 36 19 22 2 37 19 34 1 38 20 22 1 39 21 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 24 45 1 @SUBSTRUCTURE 1 noname 1