@MOLECULE 100645 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4649 -0.2572 -2.4527 Cl 1 noname -0.0805 2 C1 1.8126 -0.0554 -2.1783 C.2 1 noname 0.0058 3 C2 1.2107 -0.7158 -1.0748 C.2 1 noname -0.0078 4 C3 1.0572 0.7765 -3.0640 C.2 1 noname -0.0205 5 C4 -0.1820 -0.5150 -0.8854 C.2 1 noname 0.0082 6 C5 -0.3341 0.9886 -2.8907 C.2 1 noname -0.0076 7 N1 -0.8218 -1.1247 0.1613 N.3 1 noname 0.0627 8 C6 -0.9514 0.3357 -1.7923 C.2 1 noname -0.0077 9 C7 -0.1137 -1.9036 0.9904 C.2 1 noname -0.0433 10 C8 -2.1656 -0.9621 0.3867 C.2 1 noname -0.0260 11 C9 -2.3397 0.5068 -1.5638 C.2 1 noname 0.0723 12 C10 -0.4923 -2.0255 2.3223 C.2 1 noname -0.0523 13 C11 0.9993 -2.5896 0.5186 C.2 1 noname -0.0523 14 C12 -2.9494 -0.1449 -0.4696 C.2 1 noname 0.0370 15 O1 -3.0190 1.2291 -2.3251 O.2 1 noname -0.2968 16 C13 0.2423 -2.8335 3.1824 C.2 1 noname -0.0602 17 C14 1.7338 -3.3976 1.3787 C.2 1 noname -0.0602 18 C15 -4.3783 0.0208 -0.2202 C.3 1 noname 0.0330 19 C16 1.3553 -3.5196 2.7106 C.2 1 noname -0.0654 20 N2 -4.5818 1.1269 0.6301 N.3 1 noname -0.0553 21 C17 -5.8240 1.4704 0.9971 C.2 1 noname 0.0392 22 O2 -6.8024 0.8101 0.5855 O.2 1 noname -0.2743 23 N3 -6.0174 2.5217 1.8052 N.3 1 noname -0.1386 24 C18 -7.2596 2.8651 2.1721 C.2 1 noname -0.0256 25 C19 -7.4602 3.9556 3.0103 C.2 1 noname -0.0216 26 C20 -8.3475 2.1308 1.7144 C.2 1 noname -0.0216 27 C21 -8.7488 4.3118 3.3910 C.2 1 noname -0.0129 28 C22 -9.6360 2.4871 2.0951 C.2 1 noname -0.0129 29 C23 -9.8367 3.5776 2.9333 C.2 1 noname 0.0069 30 O3 -11.0881 3.9236 3.3030 O.3 1 noname -0.2117 31 C24 -11.6201 4.8480 2.3655 C.3 1 noname 0.5273 32 F1 -12.8910 5.1994 2.7409 F 1 noname -0.1435 33 F2 -11.6539 4.2702 1.1227 F 1 noname -0.1435 34 F3 -10.8288 5.9670 2.3278 F 1 noname -0.1435 35 H1 1.7914 -1.3483 -0.4034 H 1 noname 0.0644 36 H2 1.5586 1.2652 -3.8993 H 1 noname 0.0638 37 H3 -0.9025 1.6239 -3.5699 H 1 noname 0.0631 38 H4 -2.6071 -1.4782 1.2393 H 1 noname 0.0634 39 H5 -1.3651 -1.4875 2.6923 H 1 noname 0.0629 40 H6 1.2961 -2.4940 -0.5259 H 1 noname 0.0629 41 H7 -0.0545 -2.9291 4.2268 H 1 noname 0.0622 42 H8 2.6066 -3.9356 1.0087 H 1 noname 0.0622 43 H9 -4.8469 0.2778 -1.1701 H 1 noname 0.0485 44 H10 -4.7156 -0.8548 0.3346 H 1 noname 0.0485 45 H11 1.9313 -4.1532 3.3850 H 1 noname 0.0622 46 H12 -3.8196 1.6867 0.9849 H 1 noname 0.1327 47 H13 -5.2269 3.0552 2.1377 H 1 noname 0.1384 48 H14 -6.6071 4.5314 3.3692 H 1 noname 0.0640 49 H15 -8.1902 1.2757 1.0571 H 1 noname 0.0640 50 H16 -8.9061 5.1670 4.0483 H 1 noname 0.0650 51 H17 -10.4892 1.9113 1.7362 H 1 noname 0.0650 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 11 15 2 16 11 14 1 17 12 16 1 18 13 17 2 19 14 18 1 20 16 19 2 21 17 19 1 22 18 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 29 30 1 34 30 31 1 35 31 32 1 36 31 33 1 37 31 34 1 38 3 35 1 39 4 36 1 40 6 37 1 41 10 38 1 42 12 39 1 43 13 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 20 46 1 50 23 47 1 51 25 48 1 52 26 49 1 53 27 50 1 54 28 51 1 @SUBSTRUCTURE 1 noname 1