@MOLECULE 90478821 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 -2.4753 0.2727 -2.0036 O.3 1 noname -0.3630 2 O2 -0.3177 3.0685 -1.4212 O.3 1 noname -0.3657 3 O3 -1.8912 -1.1470 0.0744 O.3 1 noname -0.2000 4 O4 2.4899 -0.5878 -0.6220 O.3 1 noname -0.2004 5 O5 1.9265 2.1819 0.6850 O.3 1 noname -0.2031 6 O6 1.7230 -1.8403 -2.3512 O.2 1 noname -0.2514 7 O7 -3.4373 -2.4677 0.9469 O.2 1 noname -0.2546 8 O8 3.2823 3.9037 0.3974 O.2 1 noname -0.2549 9 C1 -0.2062 0.8542 -0.0482 C.3 1 noname 0.0641 10 C2 -0.3723 1.6307 -1.4118 C.3 1 noname 0.1312 11 C3 -0.6724 -0.6170 -0.5147 C.3 1 noname 0.1303 12 C4 -1.3320 1.0121 -2.4141 C.3 1 noname 0.1192 13 C5 -1.2077 -0.4189 -1.9693 C.3 1 noname 0.1185 14 C6 0.4727 -1.6899 -0.2872 C.3 1 noname 0.0872 15 C7 1.2082 0.9249 0.7498 C.3 1 noname 0.1058 16 C8 0.7300 2.3836 -2.1189 C.3 1 noname 0.0802 17 C9 2.1118 -0.3442 0.7173 C.3 1 noname 0.1022 18 C10 1.3020 -1.6291 1.0530 C.3 1 noname 0.0239 19 C11 -1.2818 1.5282 0.8706 C.3 1 noname -0.0511 20 C12 1.5806 -1.3826 -1.1995 C.2 1 noname 0.1453 21 C13 0.7429 -1.7633 2.4273 C.2 1 noname -0.0827 22 C14 -2.6166 -2.3247 0.0179 C.2 1 noname 0.1414 23 C15 1.6483 -2.1264 3.5284 C.3 1 noname -0.0438 24 C16 3.0047 2.7402 0.0345 C.2 1 noname 0.1402 25 C17 -0.5458 -1.5989 2.7775 C.2 1 noname -0.0907 26 C18 -2.6022 -3.3488 -1.0518 C.3 1 noname 0.0221 27 C19 3.8492 2.1744 -1.0364 C.3 1 noname 0.0220 28 H1 -1.1642 1.1160 -3.4789 H 1 noname 0.0663 29 H2 -1.1427 -1.1910 -2.7292 H 1 noname 0.0663 30 H3 0.1098 -2.6996 -0.4632 H 1 noname 0.0448 31 H4 1.0186 0.9198 1.8291 H 1 noname 0.0645 32 H5 0.5271 2.4040 -3.1897 H 1 noname 0.0598 33 H6 1.7158 2.3903 -1.6539 H 1 noname 0.0598 34 H7 3.0061 -0.2623 1.3480 H 1 noname 0.0644 35 H8 1.9993 -2.4809 1.0017 H 1 noname 0.0386 36 H9 -1.2590 1.0647 1.8570 H 1 noname 0.0239 37 H10 -2.2701 1.3964 0.4300 H 1 noname 0.0239 38 H11 -1.0647 2.5922 0.9641 H 1 noname 0.0239 39 H12 2.1031 -3.0949 3.3205 H 1 noname 0.0276 40 H13 1.0840 -2.1823 4.4593 H 1 noname 0.0276 41 H14 2.4286 -1.3710 3.6213 H 1 noname 0.0276 42 H15 -0.8930 -1.7713 3.6948 H 1 noname 0.0537 43 H16 -1.2440 -1.2827 2.1777 H 1 noname 0.0537 44 H17 -2.9143 -2.8957 -1.9927 H 1 noname 0.0336 45 H18 -3.2879 -4.1553 -0.7918 H 1 noname 0.0336 46 H19 -1.5940 -3.7491 -1.1580 H 1 noname 0.0336 47 H20 4.6152 2.8979 -1.3156 H 1 noname 0.0336 48 H21 3.2309 1.9465 -1.9046 H 1 noname 0.0336 49 H22 4.3251 1.2610 -0.6795 H 1 noname 0.0336 @BOND 1 12 1 1 2 13 1 1 3 10 2 1 4 2 16 1 5 11 3 1 6 3 22 1 7 4 17 1 8 4 20 1 9 15 5 1 10 5 24 1 11 6 20 2 12 7 22 2 13 8 24 2 14 9 10 1 15 9 11 1 16 9 15 1 17 9 19 1 18 10 12 1 19 10 16 1 20 11 13 1 21 11 14 1 22 12 13 1 23 12 28 1 24 13 29 1 25 14 18 1 26 14 20 1 27 14 30 1 28 15 17 1 29 15 31 1 30 16 32 1 31 16 33 1 32 17 18 1 33 17 34 1 34 18 21 1 35 18 35 1 36 19 36 1 37 19 37 1 38 19 38 1 39 21 23 1 40 21 25 2 41 22 26 1 42 23 39 1 43 23 40 1 44 23 41 1 45 24 27 1 46 25 42 1 47 25 43 1 48 26 44 1 49 26 45 1 50 26 46 1 51 27 47 1 52 27 48 1 53 27 49 1 @SUBSTRUCTURE 1 noname 1