@MOLECULE 91827120 62 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.3258 0.4686 0.6880 Cl 1 noname -0.0815 2 Cl2 0.9938 6.8990 1.2518 Cl 1 noname -0.0811 3 N1 1.8013 -6.5720 0.6936 N.3 1 noname -0.3038 4 N2 2.0908 -1.4688 0.1058 N.3 1 noname -0.1371 5 N3 0.3600 2.2905 -0.1150 N.2 1 noname -0.2753 6 C1 2.7572 -3.4045 -1.1497 C.3 1 noname -0.0365 7 C2 2.1164 -2.0158 -1.1935 C.3 1 noname 0.0086 8 C3 1.9407 -4.3141 -0.2295 C.3 1 noname -0.0389 9 C4 2.5815 -5.7028 -0.1857 C.3 1 noname -0.0018 10 C5 2.9329 -1.1062 -2.1138 C.3 1 noname -0.0494 11 C6 2.4136 -7.8989 0.7355 C.3 1 noname -0.0046 12 C7 1.7746 -6.0048 2.0409 C.3 1 noname -0.0046 13 C8 1.5296 -0.2526 0.0674 C.2 1 noname -0.0078 14 C9 0.1274 -0.1129 0.2374 C.2 1 noname -0.0306 15 C10 0.9581 -6.9145 2.9611 C.3 1 noname -0.0524 16 C11 2.4414 -8.4924 -0.6745 C.3 1 noname -0.0524 17 C12 2.3380 0.8953 -0.1432 C.2 1 noname -0.0336 18 C13 -0.4531 1.2131 0.1354 C.2 1 noname 0.0372 19 C14 1.7241 2.1744 -0.2268 C.2 1 noname 0.0064 20 C15 -0.6917 -1.2444 0.4620 C.2 1 noname -0.0261 21 C16 -1.8445 1.4103 0.2673 C.2 1 noname 0.0174 22 C17 -2.0917 -1.0369 0.5981 C.2 1 noname -0.0241 23 C18 -2.6601 0.2725 0.5073 C.2 1 noname 0.0034 24 C19 2.4874 3.2837 -0.4175 C.2 1 noname -0.0106 25 C20 2.0921 4.4553 0.0725 C.2 1 noname -0.0254 26 C21 2.8554 5.5646 -0.1182 C.2 1 noname -0.0120 27 C22 2.4422 6.7890 0.3938 C.2 1 noname -0.0056 28 C23 4.0488 5.4739 -0.8251 C.2 1 noname -0.0433 29 C24 3.2224 7.9228 0.1989 C.2 1 noname -0.0257 30 C25 4.8290 6.6077 -1.0200 C.2 1 noname -0.0562 31 C26 4.4158 7.8321 -0.5080 C.2 1 noname -0.0544 32 H1 2.7770 -3.8273 -2.1542 H 1 noname 0.0283 33 H2 3.7755 -3.3229 -0.7697 H 1 noname 0.0283 34 H3 1.0981 -2.0974 -1.5736 H 1 noname 0.0465 35 H4 0.9224 -4.3957 -0.6096 H 1 noname 0.0280 36 H5 1.9209 -3.8913 0.7749 H 1 noname 0.0280 37 H6 2.6013 -6.1256 -1.1902 H 1 noname 0.0430 38 H7 3.5998 -5.6212 0.1944 H 1 noname 0.0430 39 H8 2.9970 -1.3963 0.4440 H 1 noname 0.1284 40 H9 2.9528 -1.5290 -3.1182 H 1 noname 0.0246 41 H10 2.4764 -0.1169 -2.1450 H 1 noname 0.0246 42 H11 3.9513 -1.0246 -1.7337 H 1 noname 0.0246 43 H12 1.8319 -8.5470 1.3910 H 1 noname 0.0427 44 H13 3.4319 -7.8174 1.1155 H 1 noname 0.0427 45 H14 1.3182 -5.0155 2.0097 H 1 noname 0.0427 46 H15 2.7930 -5.9233 2.4209 H 1 noname 0.0427 47 H16 0.9383 -6.4916 3.9655 H 1 noname 0.0243 48 H17 -0.0602 -6.9960 2.5810 H 1 noname 0.0243 49 H18 1.4146 -7.9038 2.9923 H 1 noname 0.0243 50 H19 2.8979 -9.4818 -0.6433 H 1 noname 0.0243 51 H20 1.4231 -8.5740 -1.0545 H 1 noname 0.0243 52 H21 3.0231 -7.8444 -1.3300 H 1 noname 0.0243 53 H22 3.3498 0.8030 -0.2337 H 1 noname 0.0662 54 H23 -0.2903 -2.1800 0.5243 H 1 noname 0.0630 55 H24 -2.2521 2.3423 0.1925 H 1 noname 0.0661 56 H25 -2.7023 -1.8369 0.7636 H 1 noname 0.0638 57 H26 3.3374 3.2192 -0.9210 H 1 noname 0.0645 58 H27 1.2421 4.5198 0.5759 H 1 noname 0.0630 59 H28 4.3520 4.5754 -1.2009 H 1 noname 0.0629 60 H29 2.9192 8.8213 0.5747 H 1 noname 0.0638 61 H30 5.7047 6.5412 -1.5388 H 1 noname 0.0622 62 H31 4.9883 8.6641 -0.6510 H 1 noname 0.0623 @BOND 1 1 23 1 2 2 27 1 3 3 9 1 4 3 11 1 5 3 12 1 6 7 4 1 7 4 13 1 8 4 39 1 9 5 18 2 10 5 19 1 11 6 7 1 12 6 8 1 13 6 32 1 14 6 33 1 15 7 10 1 16 7 34 1 17 8 9 1 18 8 35 1 19 8 36 1 20 9 37 1 21 9 38 1 22 10 40 1 23 10 41 1 24 10 42 1 25 11 16 1 26 11 43 1 27 11 44 1 28 12 15 1 29 12 45 1 30 12 46 1 31 13 14 2 32 13 17 1 33 14 18 1 34 14 20 1 35 15 47 1 36 15 48 1 37 15 49 1 38 16 50 1 39 16 51 1 40 16 52 1 41 17 19 2 42 17 53 1 43 18 21 1 44 19 24 1 45 20 22 2 46 20 54 1 47 21 23 2 48 21 55 1 49 22 23 1 50 22 56 1 51 24 25 2 52 24 57 1 53 25 26 1 54 25 58 1 55 26 27 1 56 26 28 2 57 27 29 2 58 28 30 1 59 28 59 1 60 29 31 1 61 29 60 1 62 30 31 2 63 30 61 1 64 31 62 1 @SUBSTRUCTURE 1 noname 1