@MOLECULE DB04650 32 33 1 SMALL USER_CHARGES @ATOM 1 S1 2.0921 1.0266 0.7537 S.3 1 noname -0.1551 2 C1 1.2737 0.2956 -0.7161 C.3 1 noname 0.0222 3 C2 0.6446 1.5632 1.7610 C.3 1 noname 0.0111 4 C3 -0.1017 0.0101 -0.0872 C.3 1 noname 0.0438 5 C4 1.9466 -0.9704 -1.2700 C.3 1 noname -0.0397 6 C5 -0.5274 1.1451 0.8512 C.3 1 noname 0.0413 7 N1 -1.1682 0.0070 -1.0667 N.3 1 noname -0.0687 8 C6 3.3831 -0.6449 -1.6840 C.3 1 noname -0.0517 9 N2 -0.9565 2.1702 -0.0877 N.3 1 noname -0.0689 10 C7 -1.6778 1.3939 -1.1113 C.2 1 noname -0.0375 11 C8 4.0530 -1.9052 -2.2353 C.3 1 noname -0.0439 12 O1 -2.5622 1.8298 -1.8797 O.2 1 noname -0.2929 13 C9 5.4895 -1.5797 -2.6493 C.3 1 noname 0.0335 14 C10 6.1287 -2.7823 -3.1754 C.2 1 noname 0.1348 15 O2 7.3128 -2.7376 -3.5733 O.2 1 noname -0.2559 16 O3 5.4409 -3.9425 -3.2320 O.3 1 noname -0.2189 17 H1 1.2016 0.8056 -1.6767 H 1 noname 0.0433 18 H2 0.5524 0.9582 2.6629 H 1 noname 0.0397 19 H3 0.5978 2.6502 1.8268 H 1 noname 0.0397 20 H4 -0.0209 -0.9726 0.3774 H 1 noname 0.0498 21 H5 2.0115 -1.6804 -0.4454 H 1 noname 0.0278 22 H6 1.4117 -1.2401 -2.1806 H 1 noname 0.0278 23 H7 -1.3501 0.9280 1.5325 H 1 noname 0.0495 24 H8 -1.4867 -0.7882 -1.6017 H 1 noname 0.1327 25 H9 3.3197 0.0644 -2.5092 H 1 noname 0.0267 26 H10 3.9195 -0.3759 -0.7740 H 1 noname 0.0267 27 H11 -0.7949 3.1661 -0.0408 H 1 noname 0.1327 28 H12 4.1164 -2.6145 -1.4101 H 1 noname 0.0272 29 H13 3.5166 -2.1742 -3.1452 H 1 noname 0.0272 30 H14 5.4412 -0.8774 -3.4814 H 1 noname 0.0372 31 H15 6.0410 -1.3176 -1.7463 H 1 noname 0.0372 32 H16 5.2585 -4.2502 -2.3411 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 7 10 1 11 8 11 1 12 9 10 1 13 10 12 2 14 11 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 2 17 1 19 3 18 1 20 3 19 1 21 4 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 9 27 1 29 11 28 1 30 11 29 1 31 13 30 1 32 13 31 1 33 16 32 1 @SUBSTRUCTURE 1 noname 1