@MOLECULE 128713 29 31 1 SMALL USER_CHARGES @ATOM 1 S1 -4.9477 -1.3966 0.5866 S.3 1 noname -0.1580 2 C1 -5.4876 -3.0833 0.5578 C.2 1 noname 0.0986 3 C2 -3.2192 -1.6957 0.4254 C.2 1 noname 0.0657 4 N1 -4.3125 -3.7604 0.6581 N.2 1 noname -0.1990 5 N2 -6.7334 -3.5675 0.4620 N.3 1 noname -0.0951 6 C3 -2.2820 -0.8281 -0.1470 C.2 1 noname -0.0123 7 C4 -3.1193 -3.0859 0.6320 C.2 1 noname 0.0430 8 C5 -6.9390 -4.8916 0.4570 C.2 1 noname 0.1371 9 C6 -0.9776 -0.5773 0.3683 C.2 1 noname 0.0241 10 C7 -2.7472 -0.2371 -1.3631 C.2 1 noname -0.0125 11 O1 -8.1011 -5.3433 0.3676 O.2 1 noname -0.2752 12 C8 -5.8057 -5.8067 0.5559 C.3 1 noname 0.0099 13 C9 -0.1885 0.3114 -0.4145 C.2 1 noname 0.0472 14 C10 -1.9663 0.6615 -2.1300 C.2 1 noname 0.0059 15 N3 1.0642 0.7276 -0.2207 N.2 1 noname -0.2003 16 C11 -0.6856 0.9073 -1.5840 C.2 1 noname 0.0353 17 C12 1.3435 1.5922 -1.2157 C.2 1 noname 0.1319 18 O2 0.2816 1.7183 -2.0540 O.3 1 noname -0.3532 19 N4 2.5084 2.2387 -1.3589 N.3 1 noname -0.0643 20 H1 -7.5174 -2.9344 0.3936 H 1 noname 0.1394 21 H2 -2.1726 -3.6098 0.7641 H 1 noname 0.0855 22 H3 -0.6118 -1.0302 1.2898 H 1 noname 0.0653 23 H4 -3.7461 -0.4835 -1.7231 H 1 noname 0.0630 24 H5 -5.5778 -5.9907 1.6058 H 1 noname 0.0324 25 H6 -6.0557 -6.7487 0.0679 H 1 noname 0.0324 26 H7 -4.9375 -5.3639 0.0679 H 1 noname 0.0324 27 H8 -2.3179 1.1207 -3.0539 H 1 noname 0.0651 28 H9 3.3719 1.7176 -1.4128 H 1 noname 0.1278 29 H10 2.5230 3.2472 -1.4128 H 1 noname 0.1278 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 5 8 1 9 6 9 2 10 6 10 1 11 8 11 2 12 8 12 1 13 9 13 1 14 10 14 2 15 13 15 1 16 13 16 2 17 14 16 1 18 15 17 2 19 16 18 1 20 17 19 1 21 17 18 1 22 5 20 1 23 7 21 1 24 9 22 1 25 10 23 1 26 12 24 1 27 12 25 1 28 12 26 1 29 14 27 1 30 19 28 1 31 19 29 1 @SUBSTRUCTURE 1 noname 1