@MOLECULE 89262020 29 28 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4806 1.5702 -1.8041 O.3 1 noname -0.3887 2 O2 1.1048 -0.2888 -2.9165 O.3 1 noname -0.3905 3 O3 -2.4222 -1.2534 2.4088 O.2 1 noname -0.3059 4 N1 -0.2366 2.1602 1.2202 N.3 1 noname -0.3032 5 C1 -0.2375 0.8091 0.5652 C.3 1 noname 0.0441 6 C2 0.3544 0.8344 -0.9091 C.3 1 noname 0.0956 7 C3 0.5422 -0.5219 -1.6247 C.3 1 noname 0.0787 8 C4 -1.6088 0.0288 0.5838 C.3 1 noname 0.0212 9 C5 1.4820 -1.4566 -0.8107 C.3 1 noname -0.0363 10 C6 1.1222 2.7532 1.4539 C.3 1 noname -0.0132 11 C7 -1.2226 3.1792 0.7331 C.3 1 noname -0.0132 12 C8 -2.1432 -0.1266 1.9489 C.2 1 noname 0.1241 13 H1 0.4242 0.2149 1.1923 H 1 noname 0.0499 14 H2 1.3430 1.3102 -0.9268 H 1 noname 0.0644 15 H3 -0.4195 -1.0021 -1.7893 H 1 noname 0.0625 16 H4 -2.3364 0.5435 -0.0477 H 1 noname 0.0360 17 H5 -1.5001 -0.9857 0.1793 H 1 noname 0.0360 18 H6 1.0938 -1.6851 0.1869 H 1 noname 0.0257 19 H7 1.6001 -2.3987 -1.3474 H 1 noname 0.0257 20 H8 2.4645 -0.9874 -0.6866 H 1 noname 0.0257 21 H9 -1.3218 4.0043 1.4466 H 1 noname 0.0394 22 H10 -2.2098 2.7723 0.6108 H 1 noname 0.0394 23 H11 -0.8812 3.5609 -0.2262 H 1 noname 0.0394 24 H12 1.0770 3.6482 2.0727 H 1 noname 0.0394 25 H13 1.5811 3.0147 0.5084 H 1 noname 0.0394 26 H14 1.7931 2.0593 1.9628 H 1 noname 0.0394 27 H15 -0.2299 2.5318 -1.6751 H 1 noname 0.2106 28 H16 -2.2685 0.6859 2.5528 H 1 noname 0.1041 29 H17 1.2277 -1.1443 -3.3784 H 1 noname 0.2105 @BOND 1 6 1 1 2 1 27 1 3 7 2 1 4 2 29 1 5 3 12 2 6 5 4 1 7 4 10 1 8 4 11 1 9 5 6 1 10 5 8 1 11 5 13 1 12 6 7 1 13 6 14 1 14 7 9 1 15 7 15 1 16 8 12 1 17 8 16 1 18 8 17 1 19 9 18 1 20 9 19 1 21 9 20 1 22 10 24 1 23 10 25 1 24 10 26 1 25 11 21 1 26 11 22 1 27 11 23 1 28 12 28 1 @SUBSTRUCTURE 1 noname 1