@MOLECULE DB01325 30 31 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.7160 3.9008 2.1708 Cl 1 noname -0.0606 2 C1 0.5125 2.3406 1.5621 C.2 1 noname 0.0670 3 C2 1.4055 1.3051 1.9691 C.2 1 noname 0.0260 4 C3 -0.5480 2.0763 0.6495 C.2 1 noname -0.0002 5 S1 2.6604 1.6584 3.1063 S 1 noname -0.1186 6 C4 1.2777 -0.0147 1.4521 C.2 1 noname 0.0591 7 C5 -0.7167 0.7591 0.1502 C.2 1 noname 0.0446 8 O1 3.1656 0.3072 3.7750 O.2 1 noname -0.1986 9 O2 3.8720 2.3639 2.3564 O.2 1 noname -0.1986 10 N1 2.0467 2.7155 4.3334 N.3 1 noname -0.0098 11 C6 0.2237 -0.2675 0.5299 C.2 1 noname 0.0024 12 N2 -1.8118 0.4532 -0.6136 N.3 1 noname -0.1178 13 C7 0.0205 -1.6200 -0.0257 C.2 1 noname 0.0191 14 C8 -2.1939 -0.9108 -0.8806 C.3 1 noname 0.0681 15 O3 0.9183 -2.4009 -0.4087 O.2 1 noname -0.2939 16 N3 -1.4365 -1.8875 -0.0487 N.3 1 noname -0.0653 17 C9 -3.6932 -1.0794 -0.6269 C.3 1 noname -0.0265 18 C10 -4.4751 -0.1411 -1.5484 C.3 1 noname -0.0626 19 H1 -1.2228 2.8730 0.3367 H 1 noname 0.0655 20 H2 1.9645 -0.8060 1.7525 H 1 noname 0.0648 21 H3 2.6501 3.0237 5.0824 H 1 noname 0.1404 22 H4 1.0855 3.0237 4.2999 H 1 noname 0.1404 23 H5 -2.3377 1.2337 -0.9800 H 1 noname 0.1297 24 H6 -1.9169 -1.0791 -1.9213 H 1 noname 0.0642 25 H7 -1.8673 -2.6533 0.4493 H 1 noname 0.1330 26 H8 -3.9499 -2.0967 -0.9225 H 1 noname 0.0293 27 H9 -3.8792 -0.7451 0.3938 H 1 noname 0.0293 28 H10 -5.0570 0.5572 -0.9468 H 1 noname 0.0231 29 H11 -3.7789 0.4137 -2.1774 H 1 noname 0.0231 30 H12 -5.1464 -0.7258 -2.1774 H 1 noname 0.0231 @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 5 8 2 8 5 9 2 9 5 10 1 10 6 11 2 11 7 12 1 12 7 11 1 13 11 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 14 16 1 19 17 18 1 20 4 19 1 21 6 20 1 22 10 21 1 23 10 22 1 24 12 23 1 25 14 24 1 26 16 25 1 27 17 26 1 28 17 27 1 29 18 28 1 30 18 29 1 31 18 30 1 @SUBSTRUCTURE 1 noname 1