@MOLECULE 50401257 46 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.7728 -6.3981 0.0888 Cl 1 noname -0.0431 2 C1 3.8418 -4.9793 0.0368 C.2 1 noname 0.0266 3 N1 4.5389 -3.8529 -0.2896 N.2 1 noname -0.2252 4 C2 2.4438 -4.9796 0.3144 C.2 1 noname 0.0380 5 C3 3.9149 -2.6478 -0.3669 C.2 1 noname -0.0089 6 N2 1.9602 -6.2250 0.6183 N.3 1 noname 0.0969 7 C4 1.7821 -3.7125 0.2343 C.2 1 noname -0.0146 8 C5 2.5255 -2.5428 -0.1085 C.2 1 noname 0.0054 9 S1 0.4943 -6.9250 1.0262 S 1 noname -0.0402 10 N3 2.1245 -1.2541 -0.2440 N.3 1 noname 0.0133 11 O1 0.6959 -8.4867 1.2469 O.2 1 noname -0.1907 12 O2 -0.5518 -6.6862 -0.1471 O.2 1 noname -0.1907 13 C6 -0.1250 -6.1798 2.5431 C.3 1 noname 0.0605 14 C7 1.0772 -0.3700 -0.1836 C.2 1 noname 0.0493 15 N4 1.7043 0.8171 -0.5063 N.2 1 noname -0.2371 16 C8 -0.3571 -0.4040 0.1068 C.2 1 noname 0.0214 17 C9 1.0910 2.0301 -0.5870 C.2 1 noname 0.0377 18 C10 -1.3463 -1.4565 0.4789 C.2 1 noname 0.0829 19 C11 -0.9561 0.8973 0.0085 C.2 1 noname 0.0243 20 C12 -0.2846 2.0818 -0.3225 C.2 1 noname 0.0166 21 N5 -2.6644 -1.0830 0.6783 N.2 1 noname -0.2163 22 N6 -1.1618 -2.8098 0.6681 N.2 1 noname -0.2377 23 O3 -0.9849 3.2372 -0.3763 O.3 1 noname -0.2727 24 C13 -3.7052 -1.8754 1.0172 C.2 1 noname 0.0966 25 C14 -2.2098 -3.6418 1.0151 C.2 1 noname 0.0688 26 C15 -1.4874 3.4253 -1.6910 C.3 1 noname 0.0424 27 N7 -3.4665 -3.1806 1.1877 N.2 1 noname -0.2266 28 N8 -4.9302 -1.3538 1.1733 N.3 1 noname -0.0771 29 C16 -2.1190 -5.0733 1.2360 C.3 1 noname 0.0696 30 H1 4.5188 -1.7799 -0.6317 H 1 noname 0.0857 31 H2 2.8395 -6.7132 0.5252 H 1 noname 0.1503 32 H3 0.7131 -3.6384 0.4342 H 1 noname 0.0658 33 H4 2.9536 -0.7350 -0.4953 H 1 noname 0.1358 34 H5 -0.4108 -6.9648 3.2432 H 1 noname 0.0440 35 H6 0.6544 -5.5616 2.9888 H 1 noname 0.0440 36 H7 -0.9935 -5.5616 2.3160 H 1 noname 0.0440 37 H8 1.6715 2.9144 -0.8499 H 1 noname 0.0868 38 H9 -2.0239 0.9954 0.2042 H 1 noname 0.0659 39 H10 -1.6646 2.4549 -2.1546 H 1 noname 0.0535 40 H11 -2.4230 3.9828 -1.6461 H 1 noname 0.0535 41 H12 -0.7603 3.9828 -2.2816 H 1 noname 0.0535 42 H13 -5.0490 -0.3525 1.2322 H 1 noname 0.1273 43 H14 -5.7344 -1.9620 1.2322 H 1 noname 0.1273 44 H15 -2.1062 -5.2756 2.3070 H 1 noname 0.0312 45 H16 -2.9795 -5.5661 0.7835 H 1 noname 0.0312 46 H17 -1.2031 -5.4534 0.7835 H 1 noname 0.0312 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 2 20 17 20 2 21 18 21 2 22 18 22 1 23 19 20 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 1 28 24 27 2 29 24 28 1 30 25 29 1 31 25 27 1 32 5 30 1 33 6 31 1 34 7 32 1 35 10 33 1 36 13 34 1 37 13 35 1 38 13 36 1 39 17 37 1 40 19 38 1 41 26 39 1 42 26 40 1 43 26 41 1 44 28 42 1 45 28 43 1 46 29 44 1 47 29 45 1 48 29 46 1 @SUBSTRUCTURE 1 noname 1