@MOLECULE 50342302 30 31 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.7709 1.1479 1.5540 Cl 1 noname -0.0821 2 C1 0.6472 0.8584 -0.1095 C.2 1 noname -0.0061 3 C2 1.1883 -0.3324 -0.7342 C.2 1 noname -0.0173 4 C3 0.0588 1.8881 -0.8880 C.2 1 noname -0.0257 5 C4 1.1333 -0.4755 -2.1587 C.2 1 noname -0.0444 6 C5 2.0172 -1.3356 -0.0104 C.3 1 noname 0.0482 7 C6 0.0248 1.7363 -2.3059 C.2 1 noname -0.0511 8 C7 0.5581 0.5698 -2.9281 C.2 1 noname -0.0563 9 C8 3.4412 -0.9032 0.0481 C.2 1 noname 0.1355 10 O1 3.7595 0.1045 -0.6116 O.2 1 noname -0.2738 11 N1 4.4067 -1.5437 0.7756 N.3 1 noname -0.1109 12 C9 5.6550 -1.1337 1.1882 C.2 1 noname 0.0902 13 S1 6.8509 -2.1730 1.9693 S.3 1 noname -0.1801 14 C10 6.2184 0.1604 1.3674 C.2 1 noname 0.0390 15 C11 8.0035 -0.9673 2.5369 C.2 1 noname 0.0219 16 C12 5.6743 1.3753 1.0404 C.2 1 noname 0.0210 17 C13 7.4221 0.2235 2.0879 C.2 1 noname 0.0089 18 O2 5.5676 1.8007 -0.0952 O.2 1 noname -0.2949 19 N2 5.2289 2.1484 2.0402 N.3 1 noname -0.0860 20 H1 -0.3571 2.7742 -0.4086 H 1 noname 0.0638 21 H2 1.5233 -1.3669 -2.6500 H 1 noname 0.0626 22 H3 1.6561 -1.3511 1.0180 H 1 noname 0.0411 23 H4 1.9946 -2.2458 -0.6097 H 1 noname 0.0411 24 H5 -0.4141 2.5214 -2.9215 H 1 noname 0.0623 25 H6 0.5255 0.4754 -4.0135 H 1 noname 0.0622 26 H7 4.1546 -2.4805 1.0565 H 1 noname 0.1379 27 H8 8.9438 -0.9593 3.0882 H 1 noname 0.0740 28 H9 7.8977 1.1820 2.2954 H 1 noname 0.0640 29 H10 5.8600 2.4398 2.7729 H 1 noname 0.1274 30 H11 4.2620 2.4398 2.0610 H 1 noname 0.1274 @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 6 9 1 9 7 8 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 1 14 12 14 2 15 13 15 1 16 14 16 1 17 14 17 1 18 15 17 2 19 16 18 2 20 16 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 7 24 1 26 8 25 1 27 11 26 1 28 15 27 1 29 17 28 1 30 19 29 1 31 19 30 1 @SUBSTRUCTURE 1 noname 1