@MOLECULE 76964699 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 1.5796 -2.9549 -0.6311 O.3 1 noname -0.3888 2 O2 2.6872 -5.6382 0.6909 O.3 1 noname -0.3875 3 O3 4.5412 -6.8086 -1.1029 O.3 1 noname -0.3878 4 O4 7.0123 -5.9539 -0.0081 O.3 1 noname -0.3934 5 O5 5.2305 0.8009 5.3517 O.2 1 noname -0.2724 6 O6 7.1626 0.7891 1.2721 O.2 1 noname -0.2477 7 N1 3.5011 -2.0431 1.9067 N.3 1 noname 0.0216 8 N2 3.4919 -1.2657 4.6041 N.2 1 noname -0.1926 9 N3 5.3903 -0.5680 1.6386 N.2 1 noname -0.1348 10 N4 6.2094 0.8149 3.3278 N.3 1 noname 0.1119 11 C1 2.9548 -3.3724 -0.4735 C.3 1 noname 0.0961 12 C2 3.7318 -2.4623 0.5178 C.3 1 noname 0.0385 13 C3 3.1847 -4.9413 -0.4341 C.3 1 noname 0.1093 14 C4 4.6436 -5.4678 -0.6929 C.3 1 noname 0.1056 15 C5 2.6104 -2.6161 2.8164 C.2 1 noname 0.0028 16 C6 4.3919 -1.0926 2.4007 C.2 1 noname 0.0503 17 C7 2.6238 -2.2187 4.1906 C.2 1 noname -0.0113 18 C8 1.7012 -3.6626 2.5278 C.2 1 noname -0.0497 19 C9 4.3600 -0.6689 3.7596 C.2 1 noname 0.1038 20 C10 5.7312 -5.4661 0.4362 C.3 1 noname 0.0718 21 C11 1.0364 -4.4543 3.5038 C.2 1 noname -0.0563 22 C12 1.8001 -2.8344 5.1612 C.2 1 noname -0.0242 23 C13 1.0346 -3.9833 4.8503 C.2 1 noname -0.0709 24 C14 5.2677 0.3271 4.1962 C.2 1 noname 0.1067 25 C15 0.3746 -5.7225 3.0429 C.3 1 noname -0.0015 26 C16 0.2627 -4.6061 5.9644 C.3 1 noname -0.0042 27 C17 6.2932 0.3488 2.0629 C.2 1 noname 0.1169 28 H1 3.3426 -3.1110 -1.4608 H 1 noname 0.0642 29 H2 4.0757 -1.6036 -0.0766 H 1 noname 0.0467 30 H3 4.5881 -3.0473 0.7481 H 1 noname 0.0467 31 H4 2.5371 -5.3201 -1.2305 H 1 noname 0.0656 32 H5 5.0314 -4.9182 -1.5346 H 1 noname 0.0652 33 H6 1.5207 -3.8670 1.5672 H 1 noname 0.0643 34 H7 5.9485 -4.4994 0.8923 H 1 noname 0.0591 35 H8 5.3625 -6.0986 1.2437 H 1 noname 0.0591 36 H9 1.7817 -2.4240 6.1033 H 1 noname 0.0648 37 H10 1.5541 -2.0375 -0.9748 H 1 noname 0.2106 38 H11 2.8896 -6.5927 0.5996 H 1 noname 0.2106 39 H12 4.0078 -6.8595 -1.9235 H 1 noname 0.2106 40 H13 -0.3869 -5.4857 2.2999 H 1 noname 0.0280 41 H14 -0.0904 -6.2198 3.8940 H 1 noname 0.0280 42 H15 1.1214 -6.3818 2.6003 H 1 noname 0.0280 43 H16 -0.8007 -4.5848 5.7260 H 1 noname 0.0280 44 H17 0.4399 -4.0497 6.8847 H 1 noname 0.0280 45 H18 0.5848 -5.6390 6.0966 H 1 noname 0.0280 46 H19 7.3422 -5.3884 -0.7373 H 1 noname 0.2101 47 H20 6.8134 1.5182 3.6148 H 1 noname 0.1424 @BOND 1 11 1 1 2 1 37 1 3 13 2 1 4 2 38 1 5 14 3 1 6 3 39 1 7 4 20 1 8 4 46 1 9 5 24 2 10 6 27 2 11 7 12 1 12 7 15 1 13 7 16 1 14 8 17 1 15 8 19 2 16 9 16 2 17 9 27 1 18 10 24 1 19 10 27 1 20 10 47 1 21 11 12 1 22 11 13 1 23 11 28 1 24 12 29 1 25 12 30 1 26 13 14 1 27 13 31 1 28 14 20 1 29 14 32 1 30 15 17 2 31 15 18 1 32 16 19 1 33 17 22 1 34 18 21 2 35 18 33 1 36 19 24 1 37 20 34 1 38 20 35 1 39 21 23 1 40 21 25 1 41 22 23 2 42 22 36 1 43 23 26 1 44 25 40 1 45 25 41 1 46 25 42 1 47 26 43 1 48 26 44 1 49 26 45 1 @SUBSTRUCTURE 1 noname 1