@MOLECULE 91810632 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7790 -0.6047 0.1198 O.2 1 noname -0.2697 2 O2 -0.7594 1.0242 1.1921 O.3 1 noname -0.3915 3 N1 -3.1373 -2.4188 1.9598 N.3 1 noname -0.2923 4 N2 -0.7620 -1.2867 -0.7035 N.3 1 noname -0.1339 5 C1 -1.9952 -2.6390 0.9623 C.3 1 noname 0.0842 6 C2 -2.1843 -3.8434 -0.0318 C.3 1 noname -0.0289 7 C3 -4.1794 -3.5031 2.1232 C.3 1 noname -0.0010 8 C4 -3.6855 -3.9936 -0.4253 C.3 1 noname -0.0501 9 C5 -4.6346 -4.1554 0.7927 C.3 1 noname -0.0403 10 C6 -2.7164 -1.7472 3.2421 C.3 1 noname -0.0013 11 C7 -1.8277 -1.4210 0.1299 C.2 1 noname 0.1382 12 C8 -3.7912 -1.1951 4.2105 C.3 1 noname -0.0432 13 C9 -3.1075 -0.5672 5.4268 C.3 1 noname -0.0642 14 C10 -0.3834 -0.2319 -1.5255 C.2 1 noname -0.0178 15 C11 -0.6139 1.1433 -1.2224 C.2 1 noname -0.0213 16 C12 0.3507 -0.5655 -2.7256 C.2 1 noname -0.0313 17 C13 -0.2481 2.1395 -2.1536 C.2 1 noname -0.0521 18 C14 0.6947 0.4620 -3.6287 C.2 1 noname -0.0597 19 C15 -1.2296 1.6743 0.0166 C.3 1 noname 0.0698 20 C16 0.7343 -1.9420 -3.0901 C.3 1 noname 0.0057 21 C17 0.3846 1.7976 -3.3565 C.2 1 noname -0.0612 22 H1 -1.0584 -2.8295 1.4929 H 1 noname 0.0564 23 H2 -1.8389 -4.7626 0.4412 H 1 noname 0.0287 24 H3 -1.5627 -3.7032 -0.9162 H 1 noname 0.0287 25 H4 -5.0467 -3.0979 2.6446 H 1 noname 0.0430 26 H5 -3.7152 -4.2792 2.7317 H 1 noname 0.0430 27 H6 -3.9947 -3.1305 -1.0148 H 1 noname 0.0268 28 H7 -3.8078 -4.8493 -1.0893 H 1 noname 0.0268 29 H8 -5.6278 -3.7907 0.5304 H 1 noname 0.0279 30 H9 -4.7326 -5.2185 1.0123 H 1 noname 0.0279 31 H10 -2.0364 -2.4008 3.7885 H 1 noname 0.0430 32 H11 -2.0342 -0.9389 2.9786 H 1 noname 0.0430 33 H12 -4.4382 -2.0091 4.5374 H 1 noname 0.0277 34 H13 -4.3877 -0.4398 3.6988 H 1 noname 0.0277 35 H14 -0.1945 -2.0824 -0.7730 H 1 noname 0.1371 36 H15 -3.8641 -0.1786 6.1084 H 1 noname 0.0231 37 H16 -2.5110 -1.3225 5.9384 H 1 noname 0.0231 38 H17 -2.4605 0.2468 5.0999 H 1 noname 0.0231 39 H18 -0.4458 3.1336 -1.9869 H 1 noname 0.0626 40 H19 1.1672 0.2601 -4.5200 H 1 noname 0.0625 41 H20 -2.3133 1.5749 -0.0447 H 1 noname 0.0615 42 H21 -1.0539 2.7493 0.0562 H 1 noname 0.0615 43 H22 -0.1621 -2.5534 -3.1944 H 1 noname 0.0280 44 H23 1.2776 -1.9297 -4.0349 H 1 noname 0.0280 45 H24 1.3708 -2.3603 -2.3104 H 1 noname 0.0280 46 H25 0.6197 2.5393 -4.0320 H 1 noname 0.0622 47 H26 -1.1974 1.4130 1.9779 H 1 noname 0.2105 @BOND 1 1 11 2 2 2 19 1 3 2 47 1 4 3 5 1 5 3 7 1 6 3 10 1 7 4 11 1 8 4 14 1 9 4 35 1 10 5 6 1 11 5 11 1 12 5 22 1 13 6 8 1 14 6 23 1 15 6 24 1 16 7 9 1 17 7 25 1 18 7 26 1 19 8 9 1 20 8 27 1 21 8 28 1 22 9 29 1 23 9 30 1 24 10 12 1 25 10 31 1 26 10 32 1 27 12 13 1 28 12 33 1 29 12 34 1 30 13 36 1 31 13 37 1 32 13 38 1 33 14 15 1 34 14 16 2 35 15 17 2 36 15 19 1 37 16 18 1 38 16 20 1 39 17 21 1 40 17 39 1 41 18 21 2 42 18 40 1 43 19 41 1 44 19 42 1 45 20 43 1 46 20 44 1 47 20 45 1 48 21 46 1 @SUBSTRUCTURE 1 noname 1