@MOLECULE 50342303 33 35 1 SMALL USER_CHARGES @ATOM 1 S1 -0.7697 6.3281 7.3670 S.3 1 noname -0.1801 2 C1 -0.3005 5.0311 6.2721 C.2 1 noname 0.0902 3 C2 0.8110 7.0104 7.7589 C.2 1 noname 0.0219 4 N1 -1.1922 4.3317 5.4651 N.3 1 noname -0.1109 5 C3 1.1164 5.0964 6.3072 C.2 1 noname 0.0390 6 C4 1.6645 6.1592 7.0476 C.2 1 noname 0.0089 7 C5 -0.9993 3.2250 4.6848 C.2 1 noname 0.1355 8 C6 2.0244 4.3591 5.6011 C.2 1 noname 0.0210 9 O1 0.0078 2.5312 4.9243 O.2 1 noname -0.2738 10 C7 -1.9075 2.8042 3.5812 C.3 1 noname 0.0468 11 O2 2.3364 3.2096 5.8915 O.2 1 noname -0.2949 12 N2 2.6055 4.9230 4.5334 N.3 1 noname -0.0860 13 C8 -1.3468 1.6347 2.8675 C.2 1 noname -0.0505 14 C9 -0.4414 1.8277 1.7744 C.2 1 noname -0.0119 15 C10 -1.6250 0.3283 3.3851 C.2 1 noname -0.0540 16 C11 0.2151 0.6664 1.2818 C.2 1 noname 0.0321 17 C12 -0.9599 -0.8233 2.8963 C.2 1 noname -0.0166 18 O3 1.1325 0.6015 0.3014 O.3 1 noname -0.2451 19 C13 -0.0523 -0.5994 1.8308 C.2 1 noname 0.0305 20 C14 1.1039 -0.8132 0.0291 C.3 1 noname 0.1587 21 O4 0.6149 -1.5612 1.1583 O.3 1 noname -0.2453 22 H1 1.2026 7.8362 8.3529 H 1 noname 0.0740 23 H2 -2.1375 4.6867 5.4419 H 1 noname 0.1379 24 H3 2.7421 6.3219 7.0699 H 1 noname 0.0640 25 H4 -2.8324 2.4664 4.0488 H 1 noname 0.0411 26 H5 -1.9278 3.6238 2.8629 H 1 noname 0.0411 27 H6 2.0562 5.1355 3.7129 H 1 noname 0.1274 28 H7 3.5928 5.1355 4.5491 H 1 noname 0.1274 29 H8 -0.2608 2.8104 1.3387 H 1 noname 0.0654 30 H9 -2.3658 0.2068 4.1754 H 1 noname 0.0626 31 H10 -1.1347 -1.8155 3.3123 H 1 noname 0.0651 32 H11 0.3775 -0.9567 -0.7708 H 1 noname 0.0892 33 H12 2.1403 -1.1185 -0.1147 H 1 noname 0.0892 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 4 7 1 7 5 8 1 8 5 6 1 9 7 9 2 10 7 10 1 11 8 11 2 12 8 12 1 13 10 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 19 21 1 23 20 21 1 24 3 22 1 25 4 23 1 26 6 24 1 27 10 25 1 28 10 26 1 29 12 27 1 30 12 28 1 31 14 29 1 32 15 30 1 33 17 31 1 34 20 32 1 35 20 33 1 @SUBSTRUCTURE 1 noname 1