@MOLECULE 70516185 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0127 0.9386 -0.4897 O.3 1 noname -0.2422 2 O2 2.0560 -0.3055 1.6248 O.3 1 noname -0.2422 3 O3 -4.2774 3.5519 0.6698 O.3 1 noname -0.3938 4 O4 3.4012 1.2040 4.6605 O.3 1 noname -0.3938 5 N1 0.0549 0.3362 0.5151 N.2 1 noname -0.2081 6 N2 -0.6070 1.7987 -2.7724 N.3 1 noname -0.1362 7 N3 3.5257 0.5350 -0.6246 N.3 1 noname -0.1362 8 C1 0.0438 1.2923 -1.7161 C.2 1 noname 0.0097 9 C2 2.1897 0.6361 -0.6009 C.2 1 noname 0.0097 10 C3 -0.6668 0.8519 -0.5491 C.2 1 noname 0.0119 11 C4 1.4342 0.2094 0.5428 C.2 1 noname 0.0119 12 C5 1.4695 1.1728 -1.7145 C.2 1 noname -0.0387 13 C6 -2.3824 2.1961 0.0564 C.3 1 noname 0.0783 14 C7 2.3762 0.7411 2.5295 C.3 1 noname 0.0783 15 C8 -3.9077 2.2944 0.1237 C.3 1 noname 0.0672 16 C9 3.0809 0.1574 3.7558 C.3 1 noname 0.0672 17 H1 1.9904 1.4809 -2.5355 H 1 noname 0.0658 18 H2 -1.9944 2.9949 -0.5756 H 1 noname 0.0596 19 H3 -1.9675 2.2926 1.0597 H 1 noname 0.0596 20 H4 1.4611 1.2443 2.8416 H 1 noname 0.0596 21 H5 3.0352 1.4570 2.0383 H 1 noname 0.0596 22 H6 -4.3226 2.1979 -0.8796 H 1 noname 0.0587 23 H7 -4.2958 1.4956 0.7557 H 1 noname 0.0587 24 H8 2.4220 -0.5586 4.2470 H 1 noname 0.0587 25 H9 3.9961 -0.3458 3.4437 H 1 noname 0.0587 26 H10 0.0324 2.0401 -3.4608 H 1 noname 0.1244 27 H11 -1.2227 1.1353 -3.1213 H 1 noname 0.1244 28 H12 3.8603 0.8696 -1.4714 H 1 noname 0.1244 29 H13 3.7815 -0.3949 -0.5206 H 1 noname 0.1244 30 H14 -5.2545 3.6149 0.7129 H 1 noname 0.2101 31 H15 3.8525 0.8302 5.4459 H 1 noname 0.2101 @BOND 1 1 10 1 2 1 13 1 3 2 11 1 4 2 14 1 5 3 15 1 6 3 30 1 7 4 16 1 8 4 31 1 9 5 10 2 10 5 11 1 11 6 8 1 12 6 26 1 13 6 27 1 14 7 9 1 15 7 28 1 16 7 29 1 17 8 10 1 18 8 12 2 19 9 11 2 20 9 12 1 21 12 17 1 22 13 15 1 23 13 18 1 24 13 19 1 25 14 16 1 26 14 20 1 27 14 21 1 28 15 22 1 29 15 23 1 30 16 24 1 31 16 25 1 @SUBSTRUCTURE 1 noname 1