@MOLECULE DB03957 69 72 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.1772 -2.9868 3.9019 Cl 1 noname -0.0660 2 C1 4.5280 -3.9664 3.6532 C.2 1 noname 0.0426 3 C2 5.6966 -3.7825 4.4537 C.2 1 noname 0.0247 4 C3 4.4974 -4.9881 2.6307 C.2 1 noname 0.0105 5 Cl2 5.7444 -2.6046 5.6605 Cl 1 noname -0.0723 6 C4 6.8252 -4.6250 4.2034 C.2 1 noname -0.0115 7 C5 3.3085 -5.3319 1.9171 C.2 1 noname 0.0341 8 C6 5.6684 -5.7882 2.3818 C.2 1 noname -0.0236 9 C7 6.8432 -5.6189 3.1742 C.2 1 noname -0.0430 10 N1 3.2531 -6.0724 0.7911 N.2 1 noname -0.3011 11 C8 1.9953 -5.0817 2.3163 C.2 1 noname 0.0115 12 N2 2.0284 -6.3367 0.4725 N.3 1 noname -0.0268 13 C9 1.2282 -5.7563 1.3844 C.2 1 noname -0.0650 14 C10 -0.2290 -5.8084 1.4469 C.3 1 noname 0.0010 15 C11 -0.6301 -7.2422 1.9322 C.3 1 noname -0.0317 16 C12 -0.8204 -5.2613 0.1081 C.3 1 noname -0.0317 17 C13 -1.8341 -7.8595 1.1948 C.3 1 noname 0.0064 18 C14 -1.1504 -6.4009 -0.8877 C.3 1 noname 0.0064 19 N3 -2.0472 -7.3765 -0.2161 N.3 1 noname -0.0631 20 C15 -2.6754 -8.2874 -1.1741 C.2 1 noname 0.0528 21 O1 -2.1448 -8.6632 -2.2417 O.2 1 noname -0.2878 22 C16 -4.0586 -8.7190 -0.7036 C.3 1 noname 0.1153 23 N4 -4.5602 -9.4452 -1.7242 N.2 1 noname -0.2186 24 C17 -5.7496 -9.8225 -1.5709 C.2 1 noname 0.0293 25 O2 -6.3923 -9.4750 -0.4716 O.3 1 noname -0.2603 26 C18 -6.4266 -10.6118 -2.5431 C.3 1 noname 0.0806 27 N5 -6.6408 -9.6963 -3.6771 N.3 1 noname -0.1172 28 C19 -7.6803 -11.2777 -1.8918 C.3 1 noname -0.0178 29 C20 -7.3647 -8.6773 -3.2848 C.2 1 noname -0.1428 30 C21 -8.7088 -11.8450 -2.9427 C.3 1 noname -0.0485 31 C22 -7.2678 -12.2746 -0.7245 C.3 1 noname -0.0485 32 N6 -7.6717 -7.7572 -4.1124 N.2 1 noname -0.2739 33 N7 -7.7733 -8.6037 -2.0424 N.3 1 noname -0.1339 34 C23 -9.3538 -13.2151 -2.6674 C.3 1 noname -0.0529 35 C24 -7.2003 -13.7587 -1.1384 C.3 1 noname -0.0529 36 C25 -8.4668 -14.2584 -1.8996 C.3 1 noname -0.0533 37 H1 7.7120 -4.5042 4.8255 H 1 noname 0.0638 38 H2 5.6655 -6.5308 1.5840 H 1 noname 0.0630 39 H3 7.7281 -6.2306 2.9984 H 1 noname 0.0623 40 H4 1.6473 -4.4923 3.1646 H 1 noname 0.0663 41 H5 1.7521 -6.8865 -0.3284 H 1 noname 0.1750 42 H6 -0.6118 -5.1211 2.2013 H 1 noname 0.0367 43 H7 0.2156 -7.8869 1.6931 H 1 noname 0.0286 44 H8 -0.9535 -7.1286 2.9669 H 1 noname 0.0286 45 H9 -1.7729 -4.7952 0.3600 H 1 noname 0.0286 46 H10 -0.0315 -4.6715 -0.3586 H 1 noname 0.0286 47 H11 -1.6131 -8.9226 1.0991 H 1 noname 0.0435 48 H12 -2.7189 -7.5338 1.7416 H 1 noname 0.0435 49 H13 -1.7280 -5.9686 -1.7047 H 1 noname 0.0435 50 H14 -0.2234 -6.9343 -1.0982 H 1 noname 0.0435 51 H15 -3.9605 -9.4104 0.1333 H 1 noname 0.0612 52 H16 -4.7037 -7.8447 -0.6156 H 1 noname 0.0612 53 H17 -6.6684 -10.2639 0.0006 H 1 noname 0.2196 54 H18 -5.8082 -11.4238 -2.9258 H 1 noname 0.0561 55 H19 -6.3216 -9.7611 -4.6331 H 1 noname 0.1314 56 H20 -8.2478 -10.4782 -1.4156 H 1 noname 0.0323 57 H21 -9.5453 -11.1462 -2.9340 H 1 noname 0.0270 58 H22 -8.1342 -11.9959 -3.8566 H 1 noname 0.0270 59 H23 -6.2474 -12.0118 -0.4456 H 1 noname 0.0270 60 H24 -8.0656 -12.2233 0.0164 H 1 noname 0.0270 61 H25 -7.9483 -6.9280 -3.6065 H 1 noname 0.1898 62 H26 -7.0998 -8.5753 -1.2902 H 1 noname 0.1267 63 H27 -8.7617 -8.5753 -1.8366 H 1 noname 0.1267 64 H28 -10.1953 -13.0015 -2.0084 H 1 noname 0.0267 65 H29 -9.5292 -13.6456 -3.6533 H 1 noname 0.0267 66 H30 -6.3752 -13.8286 -1.8473 H 1 noname 0.0267 67 H31 -7.1669 -14.3223 -0.2060 H 1 noname 0.0267 68 H32 -9.1160 -14.6567 -1.1199 H 1 noname 0.0266 69 H33 -8.0780 -14.9186 -2.6749 H 1 noname 0.0266 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 6 9 2 9 7 10 2 10 7 11 1 11 8 9 1 12 10 12 1 13 11 13 2 14 12 13 1 15 13 14 1 16 14 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 18 19 1 22 19 20 1 23 20 21 2 24 20 22 1 25 22 23 1 26 23 24 2 27 24 25 1 28 24 26 1 29 26 27 1 30 26 28 1 31 27 29 1 32 28 30 1 33 28 31 1 34 29 32 2 35 29 33 1 36 30 34 1 37 31 35 1 38 34 36 1 39 35 36 1 40 6 37 1 41 8 38 1 42 9 39 1 43 11 40 1 44 12 41 1 45 14 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 18 49 1 53 18 50 1 54 22 51 1 55 22 52 1 56 25 53 1 57 26 54 1 58 27 55 1 59 28 56 1 60 30 57 1 61 30 58 1 62 31 59 1 63 31 60 1 64 32 61 1 65 33 62 1 66 33 63 1 67 34 64 1 68 34 65 1 69 35 66 1 70 35 67 1 71 36 68 1 72 36 69 1 @SUBSTRUCTURE 1 noname 1