@MOLECULE DB04588 43 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.8971 1.3809 -0.1907 Cl 1 noname -0.0735 2 C1 2.2116 1.3346 -0.1353 C.2 1 noname 0.0053 3 C2 1.4329 2.5371 -0.2371 C.2 1 noname 0.0413 4 C3 1.5099 0.0941 0.0147 C.2 1 noname 0.0096 5 O1 2.0750 3.7054 -0.4495 O.3 1 noname -0.2758 6 C4 0.0038 2.5516 -0.1231 C.2 1 noname 0.0108 7 C5 0.0636 0.0463 0.0303 C.2 1 noname -0.0087 8 C6 -0.6598 1.2966 0.0308 C.2 1 noname 0.0291 9 C7 -0.7162 -1.1504 -0.1415 C.2 1 noname -0.0127 10 O2 -2.0013 1.2782 0.1810 O.3 1 noname -0.2797 11 N1 -2.0449 -1.2578 0.0575 N.3 1 noname 0.0119 12 C8 -0.3329 -2.3469 -0.7458 C.2 1 noname 0.0485 13 N2 -2.5128 -2.3761 -0.4119 N.2 1 noname -0.2864 14 C9 0.9584 -2.7291 -1.0898 C.2 1 noname 0.0322 15 C10 -1.5001 -3.0841 -0.9368 C.2 1 noname 0.0474 16 O3 1.9193 -1.9636 -0.8590 O.2 1 noname -0.2917 17 N3 1.1734 -3.9183 -1.6689 N.3 1 noname -0.0714 18 C11 2.4834 -4.3060 -2.0179 C.3 1 noname 0.0281 19 C12 2.4521 -5.6317 -2.6286 C.2 1 noname -0.0184 20 C13 3.6326 -6.2275 -3.0573 C.2 1 noname -0.0274 21 C14 1.2419 -6.2983 -2.7813 C.2 1 noname -0.0274 22 C15 3.6028 -7.4897 -3.6387 C.2 1 noname 0.0144 23 C16 1.2122 -7.5605 -3.3627 C.2 1 noname 0.0144 24 C17 2.3926 -8.1562 -3.7914 C.2 1 noname 0.0199 25 S1 2.3556 -9.7272 -4.5150 S 1 noname -0.1222 26 O4 0.8472 -10.2086 -4.6596 O.2 1 noname -0.1997 27 O5 3.0322 -9.6646 -5.9525 O.2 1 noname -0.1997 28 N4 3.2247 -10.8436 -3.5159 N.3 1 noname -0.0107 29 H1 2.0845 -0.8263 0.1186 H 1 noname 0.0647 30 H2 2.2958 4.1072 0.3940 H 1 noname 0.2182 31 H3 -0.5588 3.4847 -0.1524 H 1 noname 0.0678 32 H4 -2.2186 1.2752 1.1161 H 1 noname 0.2182 33 H5 -2.6299 -0.5710 0.5116 H 1 noname 0.1754 34 H6 -1.6040 -4.0564 -1.4184 H 1 noname 0.0865 35 H7 0.3698 -4.5064 -1.8378 H 1 noname 0.1317 36 H8 2.8145 -3.6031 -2.7825 H 1 noname 0.0483 37 H9 3.0342 -4.3919 -1.0813 H 1 noname 0.0483 38 H10 4.5816 -5.7048 -2.9376 H 1 noname 0.0626 39 H11 0.3163 -5.8311 -2.4451 H 1 noname 0.0626 40 H12 4.5285 -7.9568 -3.9748 H 1 noname 0.0639 41 H13 0.2632 -8.0831 -3.4824 H 1 noname 0.0639 42 H14 2.7879 -11.7064 -3.2246 H 1 noname 0.1404 43 H15 4.1683 -10.6318 -3.2246 H 1 noname 0.1404 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 6 8 2 8 7 9 1 9 7 8 1 10 8 10 1 11 9 11 1 12 9 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 15 2 17 14 16 2 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 23 24 1 27 24 25 1 28 25 26 2 29 25 27 2 30 25 28 1 31 4 29 1 32 5 30 1 33 6 31 1 34 10 32 1 35 11 33 1 36 15 34 1 37 17 35 1 38 18 36 1 39 18 37 1 40 20 38 1 41 21 39 1 42 22 40 1 43 23 41 1 44 28 42 1 45 28 43 1 @SUBSTRUCTURE 1 noname 1