@MOLECULE DB04579 52 52 1 SMALL USER_CHARGES @ATOM 1 O1 -2.3131 -0.8139 -0.5882 O.2 1 noname -0.2423 2 C1 -1.3120 -0.0682 -0.5228 C.2 1 noname 0.1567 3 O2 -1.0024 0.7386 -1.5599 O.3 1 noname -0.1981 4 C2 -0.4776 -0.0698 0.6753 C.3 1 noname 0.1778 5 C3 -1.3358 0.3515 -2.8848 C.3 1 noname 0.0537 6 O3 0.8465 -0.4486 0.3294 O.3 1 noname -0.3493 7 C4 0.6540 0.9466 0.5101 C.3 1 noname 0.1580 8 C5 -0.8779 1.4350 -3.8632 C.3 1 noname -0.0409 9 C6 1.1404 1.3320 1.7984 C.2 1 noname 0.0385 10 O4 2.1242 2.2065 1.8980 O.3 1 noname -0.2561 11 N1 0.6238 0.8310 2.8509 N.2 1 noname -0.2094 12 C7 1.0915 1.2016 4.0897 C.3 1 noname 0.1417 13 C8 2.5757 0.8470 4.2015 C.2 1 noname 0.0357 14 C9 0.3582 0.5085 5.1030 C.3 1 noname 0.0815 15 O5 3.3721 1.5729 4.9639 O.3 1 noname -0.2575 16 N2 3.0432 -0.1497 3.5583 N.2 1 noname -0.2116 17 O6 -1.0192 0.8377 4.9992 O.3 1 noname -0.3905 18 C10 0.8786 0.9209 6.4814 C.3 1 noname -0.0364 19 C11 4.3770 -0.4684 3.6588 C.3 1 noname 0.1404 20 C12 5.2213 0.7125 3.1755 C.2 1 noname 0.1479 21 C13 4.6610 -1.6394 2.8345 C.3 1 noname -0.0122 22 O7 6.0342 1.2589 3.9521 O.2 1 noname -0.2467 23 O8 5.0884 1.1643 1.9103 O.3 1 noname -0.2117 24 C14 3.8167 -2.8203 3.3178 C.3 1 noname -0.0510 25 C15 6.1451 -1.9940 2.9463 C.3 1 noname -0.0599 26 C16 4.1143 -4.0475 2.4540 C.3 1 noname -0.0650 27 H1 -1.2015 -0.3553 1.4385 H 1 noname 0.0747 28 H2 -0.7525 -0.5483 -3.0803 H 1 noname 0.0570 29 H3 -2.4247 0.3114 -2.9107 H 1 noname 0.0570 30 H4 0.8566 1.8535 -0.0596 H 1 noname 0.0727 31 H5 -0.5134 2.2976 -3.3055 H 1 noname 0.0254 32 H6 -0.0773 1.0432 -4.4906 H 1 noname 0.0254 33 H7 -1.7169 1.7360 -4.4906 H 1 noname 0.0254 34 H8 2.3117 2.3731 2.8246 H 1 noname 0.2196 35 H9 0.8788 2.2672 4.1751 H 1 noname 0.0669 36 H10 0.4503 -0.5600 4.9084 H 1 noname 0.0624 37 H11 3.1788 1.3967 5.8876 H 1 noname 0.2196 38 H12 -1.3940 0.9272 5.8785 H 1 noname 0.2105 39 H13 1.1000 0.0292 7.0679 H 1 noname 0.0257 40 H14 1.7859 1.5137 6.3648 H 1 noname 0.0257 41 H15 0.1207 1.5137 6.9935 H 1 noname 0.0257 42 H16 4.5303 -0.7135 4.7098 H 1 noname 0.0664 43 H17 4.4039 -1.3761 1.8085 H 1 noname 0.0327 44 H18 5.0252 0.4184 1.3092 H 1 noname 0.2213 45 H19 4.1544 -3.0564 4.3269 H 1 noname 0.0267 46 H20 2.7744 -2.5555 3.1399 H 1 noname 0.0267 47 H21 6.4245 -2.0608 3.9978 H 1 noname 0.0234 48 H22 6.3273 -2.9526 2.4604 H 1 noname 0.0234 49 H23 6.7409 -1.2213 2.4604 H 1 noname 0.0234 50 H24 4.3218 -4.9028 3.0970 H 1 noname 0.0230 51 H25 3.2517 -4.2667 1.8247 H 1 noname 0.0230 52 H26 4.9815 -3.8472 1.8247 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 9 10 1 11 9 11 2 12 12 11 1 13 12 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 1 18 14 18 1 19 19 16 1 20 19 20 1 21 19 21 1 22 20 22 2 23 20 23 1 24 21 24 1 25 21 25 1 26 24 26 1 27 4 27 1 28 5 28 1 29 5 29 1 30 7 30 1 31 8 31 1 32 8 32 1 33 8 33 1 34 10 34 1 35 12 35 1 36 14 36 1 37 15 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 21 43 1 44 23 44 1 45 24 45 1 46 24 46 1 47 25 47 1 48 25 48 1 49 25 49 1 50 26 50 1 51 26 51 1 52 26 52 1 @SUBSTRUCTURE 1 noname 1