@MOLECULE DB07517 33 33 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9505 -0.9574 0.3625 O.2 1 noname -0.2564 2 C1 -0.7283 -1.0887 0.1355 C.2 1 noname 0.0999 3 O2 -0.1759 -2.3201 0.1051 O.3 1 noname -0.2169 4 C2 0.0619 0.0333 -0.0857 C.2 1 noname 0.0579 5 C3 1.4270 0.0330 -0.3483 C.2 1 noname 0.0907 6 C4 -0.3731 1.3522 -0.0833 C.2 1 noname 0.0282 7 O3 1.8166 1.3200 -0.5026 O.3 1 noname -0.3607 8 C5 2.2861 -1.1438 -0.4410 C.3 1 noname 0.0046 9 C6 0.7472 2.1345 -0.3471 C.2 1 noname 0.0373 10 C7 -1.7350 1.8242 0.1496 C.3 1 noname 0.0193 11 C8 3.3888 -1.0549 0.6159 C.3 1 noname 0.0395 12 C9 0.7658 3.5914 -0.4405 C.3 1 noname 0.0508 13 C10 4.2478 -2.2318 0.5232 C.2 1 noname 0.1350 14 C11 1.7161 4.1582 0.6163 C.3 1 noname -0.0501 15 O4 5.2179 -2.3603 1.3009 O.2 1 noname -0.2558 16 O5 3.9944 -3.1812 -0.4025 O.3 1 noname -0.2188 17 C12 1.7355 5.6849 0.5184 C.3 1 noname -0.0650 18 H1 -0.0366 -2.6305 1.0028 H 1 noname 0.2216 19 H2 1.6554 -1.9960 -0.1877 H 1 noname 0.0342 20 H3 2.7630 -1.0905 -1.4197 H 1 noname 0.0342 21 H4 -1.9190 1.8880 1.2220 H 1 noname 0.0281 22 H5 -1.8599 2.8094 -0.2997 H 1 noname 0.0281 23 H6 -2.4427 1.1276 -0.2997 H 1 noname 0.0281 24 H7 4.0195 -0.2027 0.3626 H 1 noname 0.0376 25 H8 2.9119 -1.1082 1.5946 H 1 noname 0.0376 26 H9 1.1855 3.8237 -1.4192 H 1 noname 0.0337 27 H10 -0.2420 3.9209 -0.1875 H 1 noname 0.0337 28 H11 1.2894 3.9106 1.5883 H 1 noname 0.0268 29 H12 2.7170 3.8135 0.3566 H 1 noname 0.0268 30 H13 3.7743 -4.0059 0.0369 H 1 noname 0.2213 31 H14 1.7409 6.1132 1.5207 H 1 noname 0.0230 32 H15 2.6296 6.0033 -0.0176 H 1 noname 0.0230 33 H16 0.8498 6.0259 -0.0176 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 6 10 1 10 7 9 1 11 8 11 1 12 9 12 1 13 11 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 3 18 1 19 8 19 1 20 8 20 1 21 10 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 12 26 1 27 12 27 1 28 14 28 1 29 14 29 1 30 16 30 1 31 17 31 1 32 17 32 1 33 17 33 1 @SUBSTRUCTURE 1 noname 1