@MOLECULE DB02502 33 35 1 SMALL USER_CHARGES @ATOM 1 O1 1.7468 -2.6051 -2.5652 O.2 1 noname -0.2748 2 C1 1.8437 -1.3589 -2.5549 C.2 1 noname 0.0906 3 N1 2.3076 -0.6672 -3.6480 N.3 1 noname 0.0509 4 C2 1.4809 -0.6012 -1.4190 C.2 1 noname 0.1023 5 C3 2.4419 0.6989 -3.6989 C.2 1 noname -0.0774 6 N2 0.9757 -0.9344 -0.2227 N.2 1 noname -0.1701 7 C4 1.6449 0.7768 -1.4833 C.2 1 noname 0.0248 8 N3 2.1145 1.4312 -2.5966 N.2 1 noname -0.2079 9 N4 2.8862 1.3003 -4.8109 N.3 1 noname -0.1233 10 C5 0.8420 0.2204 0.4707 C.2 1 noname 0.0498 11 N5 1.2612 1.2566 -0.2907 N.3 1 noname 0.0513 12 O2 0.3637 0.3222 1.7290 O.3 1 noname -0.2366 13 C6 1.3426 2.5948 0.1680 C.3 1 noname 0.1355 14 O3 2.6864 3.0508 0.1329 O.3 1 noname -0.3511 15 C7 0.5528 3.6036 -0.6608 C.3 1 noname 0.0196 16 C8 2.5414 4.4247 0.4451 C.3 1 noname 0.1090 17 C9 1.2748 4.8949 -0.2777 C.3 1 noname 0.0867 18 C10 3.7492 5.1988 -0.0868 C.3 1 noname 0.0721 19 O4 0.4665 5.6406 0.6206 O.3 1 noname -0.3900 20 O5 4.9342 4.6991 0.5153 O.3 1 noname -0.3934 21 H1 2.5668 -1.1975 -4.4675 H 1 noname 0.1400 22 H2 2.2414 1.5270 -5.5545 H 1 noname 0.1268 23 H3 3.8659 1.5270 -4.9054 H 1 noname 0.1268 24 H4 0.2261 -0.5562 2.0911 H 1 noname 0.2212 25 H5 0.9772 2.4969 1.1903 H 1 noname 0.0825 26 H6 0.7313 3.4033 -1.7172 H 1 noname 0.0338 27 H7 -0.4672 3.6466 -0.2789 H 1 noname 0.0338 28 H8 2.4818 4.5145 1.5298 H 1 noname 0.0655 29 H9 1.4520 5.5771 -1.1091 H 1 noname 0.0630 30 H10 3.8488 4.9803 -1.1500 H 1 noname 0.0591 31 H11 3.6643 6.2314 0.2517 H 1 noname 0.0591 32 H12 0.7051 5.4204 1.5240 H 1 noname 0.2105 33 H13 4.8477 4.7356 1.4706 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 8 1 12 10 12 1 13 10 11 1 14 13 11 1 15 13 14 1 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 16 17 1 21 17 19 1 22 18 20 1 23 3 21 1 24 9 22 1 25 9 23 1 26 12 24 1 27 13 25 1 28 15 26 1 29 15 27 1 30 16 28 1 31 17 29 1 32 18 30 1 33 18 31 1 34 19 32 1 35 20 33 1 @SUBSTRUCTURE 1 noname 1