@MOLECULE DB04511 31 30 1 SMALL USER_CHARGES @ATOM 1 S1 3.0217 -3.3436 1.2061 S.3 1 noname -0.1652 2 C1 2.9134 -1.7015 0.4769 C.3 1 noname -0.0050 3 C2 4.7505 -3.7707 1.4687 C.3 1 noname -0.0184 4 C3 1.4439 -1.3385 0.2537 C.3 1 noname -0.0186 5 C4 1.3561 -0.0066 -0.3378 C.3 1 noname 0.1007 6 N1 0.0019 0.3280 -0.5435 N.3 1 noname -0.0712 7 C5 2.0937 0.0058 -1.6782 C.2 1 noname 0.1440 8 C6 -0.8410 0.3796 0.4970 C.2 1 noname 0.0410 9 O1 3.0597 0.7797 -1.8529 O.2 1 noname -0.2494 10 O2 1.7013 -0.8190 -2.6723 O.3 1 noname -0.2138 11 O3 -2.0415 0.6762 0.3146 O.2 1 noname -0.2959 12 C7 -0.3571 0.0894 1.8435 C.3 1 noname 0.0305 13 C8 -0.5761 1.3110 2.7384 C.3 1 noname 0.0417 14 C9 -0.0922 1.0208 4.0850 C.2 1 noname 0.1350 15 O4 -0.1762 1.8894 4.9800 O.2 1 noname -0.2558 16 O5 0.4460 -0.1855 4.3635 O.3 1 noname -0.2188 17 H1 3.2597 -0.9605 1.1973 H 1 noname 0.0380 18 H2 3.3337 -1.7221 -0.5286 H 1 noname 0.0380 19 H3 4.9539 -3.8209 2.5383 H 1 noname 0.0343 20 H4 4.9587 -4.7389 1.0133 H 1 noname 0.0343 21 H5 5.3856 -3.0109 1.0133 H 1 noname 0.0343 22 H6 1.0449 -2.0250 -0.4930 H 1 noname 0.0296 23 H7 0.9710 -1.2634 1.2329 H 1 noname 0.0296 24 H8 1.7481 0.7238 0.3700 H 1 noname 0.0578 25 H9 -0.3734 0.5356 -1.4579 H 1 noname 0.1318 26 H10 1.8114 -1.7311 -2.3935 H 1 noname 0.2213 27 H11 -0.9890 -0.7138 2.2225 H 1 noname 0.0366 28 H12 0.7183 -0.0613 1.7496 H 1 noname 0.0366 29 H13 0.0558 2.1142 2.3594 H 1 noname 0.0377 30 H14 -1.6515 1.4617 2.8323 H 1 noname 0.0377 31 H15 0.4975 -0.3009 5.3151 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 2 9 7 10 1 10 8 11 2 11 8 12 1 12 12 13 1 13 13 14 1 14 14 15 2 15 14 16 1 16 2 17 1 17 2 18 1 18 3 19 1 19 3 20 1 20 3 21 1 21 4 22 1 22 4 23 1 23 5 24 1 24 6 25 1 25 10 26 1 26 12 27 1 27 12 28 1 28 13 29 1 29 13 30 1 30 16 31 1 @SUBSTRUCTURE 1 noname 1