@MOLECULE 117587619 30 31 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9071 0.0521 5.1422 O.3 1 noname -0.2861 2 N1 -2.2112 0.9771 -0.9152 N.3 1 noname -0.2965 3 N2 -2.1456 -0.7949 -3.3042 N.3 1 noname -0.3141 4 C1 -2.0373 1.5748 -2.2822 C.3 1 noname 0.0112 5 C2 -2.6070 -0.4765 -0.8640 C.3 1 noname 0.0112 6 C3 -2.3864 0.6725 -3.5219 C.3 1 noname 0.0081 7 C4 -1.9030 -1.3534 -1.9372 C.3 1 noname 0.0081 8 C5 -1.0816 1.3676 -0.0154 C.3 1 noname 0.0235 9 C6 -1.3884 1.0735 1.4023 C.2 1 noname -0.0607 10 C7 -2.0791 2.0650 2.1588 C.2 1 noname -0.0440 11 C8 -1.1178 -0.2397 1.9284 C.2 1 noname -0.0440 12 C9 -2.5924 1.7270 3.4496 C.2 1 noname -0.0302 13 C10 -1.6414 -0.5848 3.2140 C.2 1 noname -0.0302 14 C11 -2.3837 0.3924 3.9453 C.2 1 noname -0.0016 15 H1 -2.5956 2.5089 -2.3440 H 1 noname 0.0443 16 H2 -0.9893 1.8702 -2.3316 H 1 noname 0.0443 17 H3 -3.6878 -0.5630 -0.9759 H 1 noname 0.0443 18 H4 -2.3671 -0.8857 0.1174 H 1 noname 0.0443 19 H5 -3.4266 0.8317 -3.8058 H 1 noname 0.0441 20 H6 -1.8195 1.0100 -4.3895 H 1 noname 0.0441 21 H7 -2.2907 -2.3708 -1.8864 H 1 noname 0.0441 22 H8 -0.8306 -1.3036 -1.7487 H 1 noname 0.0441 23 H9 -0.8775 2.4322 -0.1296 H 1 noname 0.0481 24 H10 -0.2396 0.7501 -0.3283 H 1 noname 0.0481 25 H11 -1.4126 -1.1177 -3.9391 H 1 noname 0.1223 26 H12 -2.2056 3.0049 1.7833 H 1 noname 0.0626 27 H13 -0.5641 -0.9100 1.3950 H 1 noname 0.0626 28 H14 -3.0958 2.4171 4.0072 H 1 noname 0.0650 29 H15 -1.4869 -1.5150 3.6029 H 1 noname 0.0650 30 H16 -3.3845 0.8200 5.5202 H 1 noname 0.2181 @BOND 1 1 14 1 2 1 30 1 3 2 4 1 4 2 5 1 5 2 8 1 6 3 6 1 7 3 7 1 8 3 25 1 9 4 6 1 10 4 15 1 11 4 16 1 12 5 7 1 13 5 17 1 14 5 18 1 15 6 19 1 16 6 20 1 17 7 21 1 18 7 22 1 19 8 9 1 20 8 23 1 21 8 24 1 22 9 10 2 23 9 11 1 24 10 12 1 25 10 26 1 26 11 13 2 27 11 27 1 28 12 14 2 29 12 28 1 30 13 14 1 31 13 29 1 @SUBSTRUCTURE 1 noname 1