@MOLECULE DB06268 44 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.8265 5.3864 9.4580 Cl 1 noname -0.0465 2 C1 5.1356 4.3363 9.2863 C.2 1 noname 0.1045 3 C2 5.7084 3.8414 8.1375 C.2 1 noname 0.1386 4 C3 5.9201 3.7427 10.2678 C.2 1 noname 0.0989 5 O1 6.8784 3.2017 8.4020 O.3 1 noname -0.3374 6 N1 5.1517 3.9557 6.9303 N.3 1 noname 0.1340 7 N2 6.9438 3.0815 9.6908 N.2 1 noname -0.1770 8 C4 5.6734 3.8229 11.7046 C.3 1 noname 0.0581 9 S1 6.1163 3.4871 5.6142 S 1 noname -0.0717 10 O2 5.3830 3.8448 4.2268 O.2 1 noname -0.1914 11 O3 7.4380 4.3770 5.7902 O.2 1 noname -0.1914 12 C5 6.4998 1.7572 5.6819 C.2 1 noname 0.0798 13 C6 7.7910 1.2914 5.4110 C.2 1 noname 0.1307 14 C7 5.5133 0.7825 5.9571 C.2 1 noname 0.0332 15 S2 7.6526 -0.4469 5.6398 S.3 1 noname -0.1349 16 C8 8.9139 2.1030 4.9357 C.2 1 noname 0.1447 17 C9 5.9251 -0.5626 5.9703 C.2 1 noname 0.0471 18 O4 8.8054 3.3395 4.7879 O.2 1 noname -0.2852 19 C10 10.2254 1.3766 4.6272 C.3 1 noname 0.0372 20 C11 11.0332 2.1863 3.7175 C.2 1 noname -0.0556 21 C12 11.0172 1.8309 2.3341 C.2 1 noname -0.0514 22 C13 11.7988 3.2722 4.2362 C.2 1 noname -0.0140 23 C14 11.7626 2.5790 1.3880 C.2 1 noname -0.0217 24 C15 10.2262 0.6868 1.8903 C.3 1 noname -0.0004 25 C16 12.5287 4.0136 3.2810 C.2 1 noname 0.0224 26 C17 12.5031 3.6707 1.9176 C.2 1 noname 0.0286 27 O5 13.2809 5.0971 3.5231 O.3 1 noname -0.2464 28 O6 13.2600 4.5229 1.2060 O.3 1 noname -0.2453 29 C18 13.9454 5.2321 2.2556 C.3 1 noname 0.1587 30 H1 4.2106 4.3164 6.9976 H 1 noname 0.1528 31 H2 5.6025 2.8167 12.1178 H 1 noname 0.0297 32 H3 6.4940 4.3559 12.1849 H 1 noname 0.0297 33 H4 4.7397 4.3559 11.8838 H 1 noname 0.0297 34 H5 4.4765 1.0571 6.1513 H 1 noname 0.0648 35 H6 5.2065 -1.3604 6.1581 H 1 noname 0.0740 36 H7 10.7927 1.3141 5.5558 H 1 noname 0.0400 37 H8 9.9766 0.4683 4.0783 H 1 noname 0.0400 38 H9 11.8246 3.5203 5.2973 H 1 noname 0.0654 39 H10 11.7661 2.3318 0.3264 H 1 noname 0.0654 40 H11 9.8516 0.1451 2.7589 H 1 noname 0.0280 41 H12 9.3861 1.0367 1.2904 H 1 noname 0.0280 42 H13 10.8502 0.0244 1.2904 H 1 noname 0.0280 43 H14 13.8911 6.2892 1.9954 H 1 noname 0.0892 44 H15 14.9153 4.7477 2.3682 H 1 noname 0.0892 @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 4 8 1 8 5 7 1 9 6 9 1 10 9 10 2 11 9 11 2 12 9 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 15 17 1 19 16 18 2 20 16 19 1 21 19 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 25 27 1 29 25 26 1 30 26 28 1 31 27 29 1 32 28 29 1 33 6 30 1 34 8 31 1 35 8 32 1 36 8 33 1 37 14 34 1 38 17 35 1 39 19 36 1 40 19 37 1 41 22 38 1 42 23 39 1 43 24 40 1 44 24 41 1 45 24 42 1 46 29 43 1 47 29 44 1 @SUBSTRUCTURE 1 noname 1