@MOLECULE DB07446 45 46 1 SMALL USER_CHARGES @ATOM 1 S1 2.6430 4.3502 -0.1038 S 1 noname -0.1159 2 O1 3.4915 3.3192 0.7594 O.2 1 noname -0.1980 3 O2 3.6175 5.1788 -1.0483 O.2 1 noname -0.1980 4 N1 1.8035 5.4350 0.9536 N.3 1 noname 0.0075 5 C1 1.4981 3.4870 -1.0717 C.2 1 noname 0.0189 6 C2 2.5733 5.6092 2.1843 C.3 1 noname 0.1105 7 C3 1.8473 3.0626 -2.3485 C.2 1 noname 0.0166 8 C4 0.2290 3.2177 -0.5727 C.2 1 noname 0.0166 9 C5 1.8656 6.5236 3.0757 C.2 1 noname 0.1444 10 C6 3.9491 6.1877 1.8477 C.3 1 noname -0.0245 11 C7 0.9274 2.3690 -3.1262 C.2 1 noname -0.0238 12 C8 -0.6909 2.5241 -1.3504 C.2 1 noname -0.0238 13 O3 1.5057 6.1382 4.2090 O.2 1 noname -0.2491 14 O4 1.5999 7.7854 2.6759 O.3 1 noname -0.2136 15 C9 4.7547 6.3700 3.1357 C.3 1 noname -0.0450 16 C10 -0.3417 2.0998 -2.6271 C.2 1 noname -0.0108 17 C11 6.1305 6.9485 2.7991 C.3 1 noname -0.0627 18 C12 4.9260 5.0154 3.8260 C.3 1 noname -0.0627 19 C13 -1.2616 1.4062 -3.4048 C.2 1 noname -0.0406 20 C14 -2.5307 1.1369 -2.9057 C.2 1 noname -0.0458 21 C15 -0.9124 0.9818 -4.6815 C.2 1 noname -0.0458 22 C16 -3.4506 0.4433 -3.6834 C.2 1 noname -0.0573 23 C17 -1.8324 0.2882 -5.4592 C.2 1 noname -0.0573 24 C18 -3.1014 0.0190 -4.9601 C.2 1 noname -0.0587 25 H1 0.9283 5.9303 0.8594 H 1 noname 0.1452 26 H2 2.6478 4.6414 2.6802 H 1 noname 0.0587 27 H3 2.8424 3.2737 -2.7399 H 1 noname 0.0639 28 H4 -0.0448 3.5505 0.4285 H 1 noname 0.0639 29 H5 4.4700 5.4361 1.2545 H 1 noname 0.0291 30 H6 3.7801 7.1838 1.4387 H 1 noname 0.0291 31 H7 1.2012 2.0362 -4.1274 H 1 noname 0.0629 32 H8 -1.6860 2.3130 -0.9590 H 1 noname 0.0629 33 H9 1.4817 8.3468 3.4456 H 1 noname 0.2213 34 H10 4.2263 7.0527 3.8011 H 1 noname 0.0298 35 H11 6.6656 7.1735 3.7217 H 1 noname 0.0233 36 H12 6.6980 6.2217 2.2179 H 1 noname 0.0233 37 H13 6.0080 7.8625 2.2179 H 1 noname 0.0233 38 H14 4.9085 5.1537 4.9071 H 1 noname 0.0233 39 H15 4.1129 4.3520 3.5314 H 1 noname 0.0233 40 H16 5.8788 4.5754 3.5314 H 1 noname 0.0233 41 H17 -2.8045 1.4697 -1.9045 H 1 noname 0.0629 42 H18 0.0827 1.1929 -5.0729 H 1 noname 0.0629 43 H19 -4.4458 0.2322 -3.2920 H 1 noname 0.0622 44 H20 -1.5586 -0.0446 -6.4604 H 1 noname 0.0622 45 H21 -3.8228 -0.5249 -5.5700 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 2 13 9 14 1 14 10 15 1 15 11 16 2 16 12 16 1 17 15 17 1 18 15 18 1 19 16 19 1 20 19 20 2 21 19 21 1 22 20 22 1 23 21 23 2 24 22 24 2 25 23 24 1 26 4 25 1 27 6 26 1 28 7 27 1 29 8 28 1 30 10 29 1 31 10 30 1 32 11 31 1 33 12 32 1 34 14 33 1 35 15 34 1 36 17 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 18 40 1 42 20 41 1 43 21 42 1 44 22 43 1 45 23 44 1 46 24 45 1 @SUBSTRUCTURE 1 noname 1