@MOLECULE DB06938 47 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.3541 -1.5835 4.1136 Cl 1 noname -0.0798 2 C1 4.5912 -0.5824 2.9903 C.2 1 noname -0.0007 3 C2 5.3756 0.4366 2.3584 C.2 1 noname 0.0215 4 C3 3.2069 -0.8043 2.7304 C.2 1 noname -0.0192 5 C4 4.7300 1.2899 1.4027 C.2 1 noname -0.0110 6 C5 6.7907 0.6017 2.6776 C.3 1 noname 0.4176 7 C6 2.5938 0.0515 1.7827 C.2 1 noname -0.0425 8 C7 3.3355 1.1043 1.1078 C.2 1 noname -0.0173 9 F1 7.5433 -0.1715 1.8318 F 1 noname -0.1660 10 F2 7.1424 1.9183 2.5277 F 1 noname -0.1660 11 F3 7.0152 0.2134 3.9732 F 1 noname -0.1660 12 N1 2.7302 1.9339 0.1822 N.3 1 noname 0.0093 13 C8 1.4194 1.7661 -0.0976 C.2 1 noname -0.0118 14 N2 0.9776 0.8382 -0.9672 N.2 1 noname -0.2431 15 N3 0.4664 2.2506 0.7171 N.3 1 noname -0.0390 16 C9 -0.3243 0.7196 -0.7155 C.2 1 noname -0.0034 17 C10 -0.6352 1.6172 0.3260 C.2 1 noname -0.0760 18 C11 -1.2717 -0.0563 -1.4249 C.2 1 noname 0.0009 19 C12 -1.9642 1.8223 0.7451 C.2 1 noname -0.0024 20 C13 -2.6168 0.1735 -1.0431 C.2 1 noname -0.0039 21 C14 -2.9412 1.0529 0.0444 C.2 1 noname 0.0183 22 O1 -4.2207 1.0010 0.5711 O.3 1 noname -0.1997 23 C15 -4.4396 0.0071 1.5501 C.2 1 noname 0.0370 24 C16 -5.7670 -0.0530 2.0968 C.2 1 noname 0.0471 25 C17 -3.4063 -0.9130 1.9978 C.2 1 noname 0.0202 26 C18 -6.0448 -1.0391 3.0898 C.2 1 noname 0.0559 27 C19 -3.6949 -1.8820 2.9781 C.2 1 noname 0.0203 28 N4 -4.9911 -1.8663 3.4448 N.2 1 noname -0.2258 29 C20 -7.3023 -1.1632 3.6690 C.2 1 noname 0.0408 30 O2 -7.5073 -2.0399 4.5361 O.2 1 noname -0.2855 31 N5 -8.2949 -0.3431 3.2977 N.3 1 noname -0.0706 32 C21 -9.5705 -0.4690 3.8851 C.3 1 noname -0.0085 33 H1 2.6440 -1.5910 3.2326 H 1 noname 0.0638 34 H2 5.2964 2.0757 0.9029 H 1 noname 0.0646 35 H3 1.5360 -0.1023 1.5697 H 1 noname 0.0639 36 H4 3.2458 2.6629 -0.2899 H 1 noname 0.1370 37 H5 0.5574 2.9345 1.4548 H 1 noname 0.1553 38 H6 -0.9895 -0.7697 -2.1992 H 1 noname 0.0646 39 H7 -2.2158 2.5186 1.5452 H 1 noname 0.0670 40 H8 -3.4112 -0.3322 -1.5921 H 1 noname 0.0651 41 H9 -6.5457 0.6340 1.7657 H 1 noname 0.0674 42 H10 -2.3960 -0.8756 1.5906 H 1 noname 0.0666 43 H11 -2.9624 -2.5977 3.3514 H 1 noname 0.0840 44 H12 -8.0872 0.3511 2.5941 H 1 noname 0.1310 45 H13 -9.4731 -0.4594 4.9707 H 1 noname 0.0396 46 H14 -10.1996 0.3632 3.5694 H 1 noname 0.0396 47 H15 -10.0248 -1.4082 3.5694 H 1 noname 0.0396 @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 6 10 1 10 6 11 1 11 7 8 1 12 8 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 1 18 16 18 1 19 16 17 2 20 17 19 1 21 18 20 2 22 19 21 2 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 26 29 1 32 27 28 1 33 29 30 2 34 29 31 1 35 31 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 12 36 1 40 15 37 1 41 18 38 1 42 19 39 1 43 20 40 1 44 24 41 1 45 25 42 1 46 27 43 1 47 31 44 1 48 32 45 1 49 32 46 1 50 32 47 1 @SUBSTRUCTURE 1 noname 1