@MOLECULE DB02852 43 43 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2919 -0.1239 -1.8857 O.2 1 noname -0.2495 2 C1 -0.0886 -0.1071 -1.5476 C.2 1 noname 0.1439 3 O2 0.8532 -0.6004 -2.3796 O.3 1 noname -0.2139 4 C2 0.3169 0.4724 -0.1908 C.3 1 noname 0.0977 5 N1 0.9843 -0.5311 0.6286 N.3 1 noname -0.3045 6 C3 1.3520 1.5912 -0.2943 C.3 1 noname 0.0007 7 C4 1.4753 0.2949 1.7360 C.3 1 noname 0.0029 8 C5 1.9310 1.6208 1.1190 C.3 1 noname -0.0023 9 C6 0.6438 2.9162 -0.5832 C.3 1 noname 0.0389 10 C7 1.3551 2.7084 1.8473 C.2 1 noname -0.0668 11 C8 -0.0882 2.8124 -1.8422 C.2 1 noname 0.1350 12 C9 2.1348 3.6696 2.3342 C.2 1 noname -0.0658 13 C10 -0.0591 2.7624 2.0521 C.3 1 noname -0.0433 14 O3 -1.3273 2.9760 -1.8601 O.2 1 noname -0.2558 15 O4 0.5732 2.5398 -2.9871 O.3 1 noname -0.2188 16 C11 3.4502 3.6193 2.1437 C.2 1 noname -0.0670 17 C12 4.2298 4.5805 2.6306 C.2 1 noname -0.0695 18 C13 5.6441 4.5264 2.4257 C.3 1 noname 0.0604 19 C14 6.2712 5.6868 3.0517 C.2 1 noname 0.1383 20 C15 5.9427 4.5329 0.9252 C.3 1 noname -0.0495 21 O5 7.1223 5.5269 3.9531 O.2 1 noname -0.2535 22 O6 5.9319 6.9324 2.6570 O.3 1 noname -0.2170 23 H1 1.5706 -0.9761 -1.8640 H 1 noname 0.2213 24 H2 -0.6136 0.8055 0.2689 H 1 noname 0.0577 25 H3 1.0800 -1.5243 0.4723 H 1 noname 0.1230 26 H4 2.0949 1.4406 -1.0777 H 1 noname 0.0336 27 H5 0.6193 0.4971 2.3797 H 1 noname 0.0434 28 H6 2.3528 -0.2107 2.1390 H 1 noname 0.0434 29 H7 3.0053 1.7996 1.1643 H 1 noname 0.0365 30 H8 -0.1099 3.0622 0.1906 H 1 noname 0.0376 31 H9 1.4124 3.6720 -0.7448 H 1 noname 0.0376 32 H10 1.6959 4.4985 2.8893 H 1 noname 0.0622 33 H11 -0.2713 2.7706 3.1212 H 1 noname 0.0276 34 H12 -0.4580 3.6683 1.5956 H 1 noname 0.0276 35 H13 -0.5260 1.8897 1.5956 H 1 noname 0.0276 36 H14 0.6386 1.5888 -3.1002 H 1 noname 0.2213 37 H15 3.8891 2.7903 1.5885 H 1 noname 0.0619 38 H16 3.7296 5.3808 3.1758 H 1 noname 0.0584 39 H17 6.0049 3.6246 2.9204 H 1 noname 0.0449 40 H18 6.0144 3.5067 0.5646 H 1 noname 0.0242 41 H19 5.1403 5.0482 0.3972 H 1 noname 0.0242 42 H20 6.8860 5.0482 0.7446 H 1 noname 0.0242 43 H21 5.7819 7.4830 3.4290 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 4 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 16 17 2 18 17 18 1 19 18 19 1 20 18 20 1 21 19 21 2 22 19 22 1 23 3 23 1 24 4 24 1 25 5 25 1 26 6 26 1 27 7 27 1 28 7 28 1 29 8 29 1 30 9 30 1 31 9 31 1 32 12 32 1 33 13 33 1 34 13 34 1 35 13 35 1 36 15 36 1 37 16 37 1 38 17 38 1 39 18 39 1 40 20 40 1 41 20 41 1 42 20 42 1 43 22 43 1 @SUBSTRUCTURE 1 noname 1