@MOLECULE 172193 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.2330 2.6062 -1.0164 Cl 1 noname -0.0717 2 C1 2.1266 1.6861 -0.1358 C.2 1 noname 0.0311 3 C2 1.2530 2.2918 0.8189 C.2 1 noname 0.0216 4 C3 2.0295 0.2881 -0.3149 C.2 1 noname 0.0006 5 C4 1.3302 3.7430 1.0337 C.2 1 noname 0.0239 6 C5 0.3290 1.5607 1.6185 C.2 1 noname -0.0049 7 C6 1.0998 -0.5239 0.4644 C.2 1 noname -0.0152 8 O1 1.5800 4.1980 2.1709 O.2 1 noname -0.2931 9 N1 1.1077 4.6747 -0.1194 N.3 1 noname -0.0664 10 C7 0.2706 0.1557 1.4263 C.2 1 noname -0.0294 11 C8 1.0008 -1.9907 0.3136 C.2 1 noname -0.0057 12 C9 1.4812 6.0271 0.3164 C.3 1 noname 0.0061 13 C10 1.9826 4.5565 -1.3127 C.3 1 noname 0.0061 14 C11 0.1599 -2.8726 1.1252 C.2 1 noname 0.0124 15 C12 1.8147 -2.5916 -0.7148 C.2 1 noname -0.0217 16 C13 2.9975 6.2123 0.0926 C.3 1 noname -0.0387 17 C14 3.3267 5.2502 -1.0488 C.3 1 noname -0.0387 18 C15 -0.6699 -2.5809 2.1224 C.1 1 noname -0.0198 19 C16 0.1743 -4.2645 0.8852 C.2 1 noname 0.0202 20 C17 1.7963 -3.9888 -0.9147 C.2 1 noname -0.0097 21 C18 -1.4357 -2.3761 3.0333 C.1 1 noname -0.0287 22 N2 0.9832 -4.7424 -0.1092 N.2 1 noname -0.2604 23 C19 -0.6527 -5.1697 1.6778 C.3 1 noname 0.0381 24 C20 -2.2751 -2.1331 4.0344 C.2 1 noname -0.0258 25 C21 -2.5581 -0.7836 4.4120 C.2 1 noname 0.0129 26 C22 -2.9105 -3.1977 4.7546 C.2 1 noname -0.0244 27 N3 -3.4368 -0.5828 5.4599 N.2 1 noname -0.2633 28 C23 -3.8143 -2.9667 5.8331 C.2 1 noname -0.0315 29 C24 -4.0524 -1.6012 6.1579 C.2 1 noname 0.0172 30 N4 -4.8897 -1.2996 7.1598 N.3 1 noname -0.1209 31 H1 2.6786 -0.1686 -1.0620 H 1 noname 0.0644 32 H2 -0.3090 2.0574 2.3496 H 1 noname 0.0631 33 H3 -0.4300 -0.4169 2.0340 H 1 noname 0.0629 34 H4 0.9594 6.7149 -0.3491 H 1 noname 0.0435 35 H5 1.2959 6.0616 1.3900 H 1 noname 0.0435 36 H6 2.1860 3.4925 -1.4335 H 1 noname 0.0435 37 H7 1.4839 5.1098 -2.1084 H 1 noname 0.0435 38 H8 2.4541 -1.9799 -1.3512 H 1 noname 0.0645 39 H9 3.1641 7.2268 -0.2695 H 1 noname 0.0280 40 H10 3.5161 5.8599 0.9842 H 1 noname 0.0280 41 H11 4.0265 4.5045 -0.6714 H 1 noname 0.0280 42 H12 3.5826 5.8424 -1.9273 H 1 noname 0.0280 43 H13 2.4003 -4.4779 -1.6789 H 1 noname 0.0839 44 H14 -0.4823 -4.9831 2.7380 H 1 noname 0.0296 45 H15 -1.7038 -5.0006 1.4435 H 1 noname 0.0296 46 H16 -0.3897 -6.2012 1.4435 H 1 noname 0.0296 47 H17 -2.1125 0.0756 3.9107 H 1 noname 0.0853 48 H18 -2.6971 -4.2279 4.4696 H 1 noname 0.0637 49 H19 -4.2929 -3.7825 6.3750 H 1 noname 0.0656 50 H20 -4.5341 -1.1860 8.0982 H 1 noname 0.1257 51 H21 -5.8764 -1.1860 6.9764 H 1 noname 0.1257 @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 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 17 1 22 18 21 3 23 19 22 2 24 19 23 1 25 20 22 1 26 21 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 4 31 1 35 6 32 1 36 10 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 20 43 1 47 23 44 1 48 23 45 1 49 23 46 1 50 25 47 1 51 26 48 1 52 28 49 1 53 30 50 1 54 30 51 1 @SUBSTRUCTURE 1 noname 1