@MOLECULE DB00911 29 29 1 SMALL USER_CHARGES @ATOM 1 S1 -2.9437 -2.1001 0.1164 S 1 noname 0.0451 2 O1 -3.2363 -3.3949 0.9916 O.2 1 noname -0.1918 3 O2 -3.5247 -2.3084 -1.3489 O.2 1 noname -0.1918 4 C1 -1.1669 -1.8272 0.0241 C.3 1 noname 0.0733 5 C2 -3.7315 -0.6714 0.8767 C.3 1 noname 0.0544 6 C3 -0.8898 -0.5197 -0.7205 C.3 1 noname 0.0357 7 C4 -5.2123 -0.9728 1.1162 C.3 1 noname -0.0489 8 N1 0.5021 -0.3059 -0.7928 N.3 1 noname 0.0394 9 C5 1.2475 0.3548 0.1037 C.2 1 noname 0.0167 10 C6 1.3179 -0.7279 -1.7723 C.2 1 noname -0.0014 11 N2 0.8130 0.9148 1.1994 N.2 1 noname -0.0049 12 C7 2.5641 0.3385 -0.3388 C.2 1 noname 0.0880 13 N3 2.5726 -0.3368 -1.4978 N.2 1 noname -0.2256 14 C8 0.9064 -1.4900 -2.9476 C.3 1 noname 0.0461 15 O3 1.5572 1.4650 1.9071 O.2 1 noname -0.1364 16 O4 -0.4162 0.8603 1.4932 O.3 1 noname -0.1364 17 H1 -0.7746 -1.6469 1.0249 H 1 noname 0.0479 18 H2 -0.7146 -2.5903 -0.6093 H 1 noname 0.0479 19 H3 -3.3286 -0.5249 1.8789 H 1 noname 0.0460 20 H4 -3.7440 0.1566 0.1679 H 1 noname 0.0460 21 H5 -1.2171 -0.6408 -1.7531 H 1 noname 0.0486 22 H6 -1.2771 0.3026 -0.1189 H 1 noname 0.0486 23 H7 -5.4063 -1.0123 2.1881 H 1 noname 0.0243 24 H8 -5.8202 -0.1883 0.6656 H 1 noname 0.0243 25 H9 -5.4652 -1.9325 0.6656 H 1 noname 0.0243 26 H10 3.4385 0.7790 0.1401 H 1 noname 0.0879 27 H11 0.9812 -2.5562 -2.7338 H 1 noname 0.0309 28 H12 -0.1246 -1.2414 -3.1992 H 1 noname 0.0309 29 H13 1.5554 -1.2414 -3.7873 H 1 noname 0.0309 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 8 9 1 9 8 10 1 10 9 11 1 11 9 12 2 12 10 13 2 13 10 14 1 14 11 15 2 15 11 16 1 16 12 13 1 17 4 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 7 25 1 26 12 26 1 27 14 27 1 28 14 28 1 29 14 29 1 @SUBSTRUCTURE 1 noname 1