@MOLECULE DB04604 33 35 1 SMALL USER_CHARGES @ATOM 1 I1 1.6213 -1.7945 1.2150 I 1 noname -0.0420 2 C1 1.0960 -0.0632 0.2512 C.2 1 noname 0.0076 3 C2 0.3215 0.0893 -0.8823 C.2 1 noname -0.0153 4 C3 1.4318 1.2454 0.5778 C.2 1 noname -0.0706 5 C4 -0.2774 -0.8765 -1.7134 C.2 1 noname 0.0498 6 C5 0.1938 1.4419 -1.2166 C.2 1 noname 0.0994 7 N1 0.8822 2.1336 -0.2890 N.3 1 noname 0.0090 8 N2 -0.9499 -0.4165 -2.8166 N.2 1 noname -0.2649 9 N3 -0.1941 -2.1855 -1.4390 N.3 1 noname -0.1111 10 N4 -0.5120 1.8510 -2.3266 N.2 1 noname -0.2519 11 C6 0.9776 3.5709 -0.2883 C.3 1 noname 0.1577 12 C7 -1.0834 0.9106 -3.1390 C.2 1 noname 0.0529 13 O1 -0.3126 4.1402 -0.1536 O.3 1 noname -0.3484 14 C8 1.8195 4.2659 0.8006 C.3 1 noname 0.1257 15 C9 -0.0071 5.5260 -0.0382 C.3 1 noname 0.1117 16 O2 3.1776 4.3160 0.3888 O.3 1 noname -0.3857 17 C10 1.2470 5.6706 0.8274 C.3 1 noname 0.1126 18 C11 -1.1756 6.2518 0.6317 C.3 1 noname 0.0722 19 O3 2.1550 6.5639 0.1998 O.3 1 noname -0.3873 20 O4 -2.3470 6.0891 -0.1543 O.3 1 noname -0.3934 21 H1 2.0567 1.5421 1.4201 H 1 noname 0.0804 22 H2 -1.0357 -2.7343 -1.3356 H 1 noname 0.1258 23 H3 0.7102 -2.6233 -1.3356 H 1 noname 0.1258 24 H4 1.4167 3.7107 -1.2761 H 1 noname 0.0852 25 H5 -1.6358 1.2138 -4.0284 H 1 noname 0.1062 26 H6 1.8566 3.7667 1.7689 H 1 noname 0.0674 27 H7 0.1499 5.8941 -1.0521 H 1 noname 0.0656 28 H8 3.7459 4.3370 1.1622 H 1 noname 0.2107 29 H9 1.0993 6.0985 1.8190 H 1 noname 0.0657 30 H10 -1.3874 5.7507 1.5763 H 1 noname 0.0591 31 H11 -0.9621 7.3205 0.6176 H 1 noname 0.0591 32 H12 2.6448 7.0458 0.8702 H 1 noname 0.2106 33 H13 -3.1072 5.9835 0.4224 H 1 noname 0.2101 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 2 10 6 7 1 11 11 7 1 12 8 12 2 13 10 12 1 14 11 13 1 15 11 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 18 1 20 15 17 1 21 17 19 1 22 18 20 1 23 4 21 1 24 9 22 1 25 9 23 1 26 11 24 1 27 12 25 1 28 14 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