@MOLECULE 118796480 45 46 1 SMALL USER_CHARGES @ATOM 1 I1 3.5157 3.3892 -1.3605 I 1 noname -0.0413 2 O1 0.6529 0.1487 1.8130 O.3 1 noname -0.2784 3 O2 1.5101 1.9276 -3.2989 O.3 1 noname -0.2733 4 O3 -8.5176 -4.3522 1.6137 O.3 1 noname -0.2774 5 N1 -3.2953 -1.2047 0.3273 N.3 1 noname -0.3123 6 C1 -0.9351 -0.9096 -0.2313 C.3 1 noname 0.0268 7 C2 -2.2608 -0.2055 0.0648 C.3 1 noname -0.0003 8 C3 0.0980 0.0882 -0.4934 C.2 1 noname -0.0139 9 C4 -4.5621 -0.5318 0.6102 C.3 1 noname 0.0206 10 C5 0.8641 0.5870 0.5537 C.2 1 noname -0.0097 11 C6 -5.5952 -1.5297 0.8723 C.2 1 noname -0.0600 12 C7 0.3154 0.5394 -1.7900 C.2 1 noname -0.0170 13 C8 1.2990 1.4894 -2.0396 C.2 1 noname 0.0098 14 C9 1.8477 1.5369 0.3041 C.2 1 noname 0.0017 15 C10 2.0651 1.9881 -0.9925 C.2 1 noname 0.0039 16 C11 -6.8921 -1.1262 1.1677 C.2 1 noname -0.0436 17 C12 -5.2818 -2.8831 0.8264 C.2 1 noname -0.0436 18 C13 -7.8757 -2.0761 1.4173 C.2 1 noname -0.0285 19 C14 -6.2654 -3.8331 1.0759 C.2 1 noname -0.0285 20 C15 -7.5623 -3.4296 1.3714 C.2 1 noname 0.0000 21 C16 1.4744 -0.9819 2.0647 C.3 1 noname 0.0423 22 C17 0.6887 3.0582 -3.5506 C.3 1 noname 0.0423 23 C18 -9.1576 -4.7021 0.3954 C.3 1 noname 0.0423 24 H1 -1.0514 -1.5505 -1.1053 H 1 noname 0.0330 25 H2 -0.6457 -1.5153 0.6274 H 1 noname 0.0330 26 H3 -2.5502 0.4002 -0.7940 H 1 noname 0.0431 27 H4 -2.1446 0.4354 0.9388 H 1 noname 0.0431 28 H5 -3.0240 -1.7726 1.1324 H 1 noname 0.1225 29 H6 -4.8515 0.0739 -0.2486 H 1 noname 0.0478 30 H7 -4.4458 0.1090 1.4842 H 1 noname 0.0478 31 H8 -0.2468 0.1734 -2.5584 H 1 noname 0.0654 32 H9 2.4099 1.9029 1.0725 H 1 noname 0.0662 33 H10 -7.1221 -0.1330 1.2014 H 1 noname 0.0626 34 H11 -4.3301 -3.1792 0.6096 H 1 noname 0.0626 35 H12 -8.8274 -1.7801 1.6341 H 1 noname 0.0650 36 H13 -6.0354 -4.8262 1.0422 H 1 noname 0.0650 37 H14 1.3039 -1.3357 3.0815 H 1 noname 0.0535 38 H15 1.2281 -1.7745 1.3581 H 1 noname 0.0535 39 H16 2.5217 -0.7034 1.9477 H 1 noname 0.0535 40 H17 0.8592 3.4121 -4.5674 H 1 noname 0.0535 41 H18 -0.3586 2.7797 -3.4336 H 1 noname 0.0535 42 H19 0.9350 3.8508 -2.8440 H 1 noname 0.0535 43 H20 -9.9289 -5.4471 0.5911 H 1 noname 0.0535 44 H21 -9.6129 -3.8145 -0.0438 H 1 noname 0.0535 45 H22 -8.4224 -5.1134 -0.2962 H 1 noname 0.0535 @BOND 1 1 15 1 2 2 10 1 3 2 21 1 4 3 13 1 5 3 22 1 6 4 20 1 7 4 23 1 8 5 7 1 9 5 9 1 10 5 28 1 11 6 7 1 12 6 8 1 13 6 24 1 14 6 25 1 15 7 26 1 16 7 27 1 17 8 10 1 18 8 12 2 19 9 11 1 20 9 29 1 21 9 30 1 22 10 14 2 23 11 16 2 24 11 17 1 25 12 13 1 26 12 31 1 27 13 15 2 28 14 15 1 29 14 32 1 30 16 18 1 31 16 33 1 32 17 19 2 33 17 34 1 34 18 20 2 35 18 35 1 36 19 20 1 37 19 36 1 38 21 37 1 39 21 38 1 40 21 39 1 41 22 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 23 45 1 @SUBSTRUCTURE 1 noname 1