@MOLECULE 101008927 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 1.1731 -0.8329 1.6557 O.2 1 noname -0.2864 2 O2 3.5884 1.7644 -1.0113 O.2 1 noname -0.2864 3 N1 1.6724 1.1893 0.3869 N.3 1 noname 0.0833 4 C1 1.0129 -0.7555 -0.8433 C.3 1 noname 0.0512 5 C2 1.7734 0.2010 -1.7667 C.3 1 noname 0.0512 6 C3 -0.4297 -0.6303 -1.4356 C.3 1 noname -0.0108 7 C4 0.6152 0.7513 -2.6636 C.3 1 noname -0.0108 8 C5 -0.1615 -0.5309 -2.9421 C.3 1 noname -0.0391 9 C6 -1.0798 0.6492 -1.2107 C.2 1 noname -0.0842 10 C7 -0.4067 1.5254 -1.9686 C.2 1 noname -0.0842 11 C8 1.2757 -0.2126 0.5754 C.2 1 noname 0.0865 12 C9 2.5146 1.1567 -0.8105 C.2 1 noname 0.0865 13 C10 1.3236 2.3054 1.1748 C.3 1 noname 0.0164 14 C11 2.3609 2.4907 2.2841 C.3 1 noname -0.0278 15 C12 1.9825 3.7018 3.1391 C.3 1 noname -0.0492 16 C13 2.3980 1.2382 3.1620 C.3 1 noname -0.0520 17 C14 1.9453 4.9543 2.2611 C.3 1 noname -0.0532 18 C15 3.4353 1.4236 4.2714 C.3 1 noname -0.0651 19 C16 1.5669 6.1654 3.1161 C.3 1 noname -0.0561 20 C17 1.5298 7.4179 2.2381 C.3 1 noname -0.0654 21 H1 1.3933 -1.7645 -1.0023 H 1 noname 0.0412 22 H2 2.4474 -0.3540 -2.4193 H 1 noname 0.0412 23 H3 -1.0437 -1.4685 -1.1064 H 1 noname 0.0354 24 H4 1.0247 1.2741 -3.5279 H 1 noname 0.0354 25 H5 -1.0889 -0.2885 -3.4610 H 1 noname 0.0279 26 H6 0.3930 -1.3516 -3.3972 H 1 noname 0.0279 27 H7 -1.8546 0.8343 -0.6230 H 1 noname 0.0575 28 H8 -0.5698 2.4991 -2.0419 H 1 noname 0.0575 29 H9 0.3415 2.1439 1.6190 H 1 noname 0.0443 30 H10 1.2972 3.1977 0.5493 H 1 noname 0.0443 31 H11 3.3431 2.6523 1.8398 H 1 noname 0.0316 32 H12 1.0003 3.5403 3.5833 H 1 noname 0.0270 33 H13 2.7214 3.8338 3.9293 H 1 noname 0.0270 34 H14 1.4159 1.0767 3.6063 H 1 noname 0.0267 35 H15 2.6676 0.3754 2.5529 H 1 noname 0.0267 36 H16 1.2064 4.8223 1.4708 H 1 noname 0.0266 37 H17 2.9275 5.1158 1.8168 H 1 noname 0.0266 38 H18 3.4618 0.5313 4.8968 H 1 noname 0.0230 39 H19 3.1657 2.2864 4.8804 H 1 noname 0.0230 40 H20 4.4175 1.5851 3.8271 H 1 noname 0.0230 41 H21 0.5847 6.0038 3.5603 H 1 noname 0.0264 42 H22 2.3059 6.2974 3.9064 H 1 noname 0.0264 43 H23 1.2601 8.2807 2.8472 H 1 noname 0.0230 44 H24 0.7908 7.2858 1.4478 H 1 noname 0.0230 45 H25 2.5119 7.5794 1.7939 H 1 noname 0.0230 @BOND 1 1 11 2 2 2 12 2 3 3 11 1 4 3 12 1 5 3 13 1 6 4 5 1 7 4 6 1 8 4 11 1 9 4 21 1 10 5 7 1 11 5 12 1 12 5 22 1 13 6 8 1 14 6 9 1 15 6 23 1 16 7 8 1 17 7 10 1 18 7 24 1 19 8 25 1 20 8 26 1 21 9 10 2 22 9 27 1 23 10 28 1 24 13 14 1 25 13 29 1 26 13 30 1 27 14 15 1 28 14 16 1 29 14 31 1 30 15 17 1 31 15 32 1 32 15 33 1 33 16 18 1 34 16 34 1 35 16 35 1 36 17 19 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 18 40 1 42 19 20 1 43 19 41 1 44 19 42 1 45 20 43 1 46 20 44 1 47 20 45 1 @SUBSTRUCTURE 1 noname 1