@MOLECULE 71650599 45 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.2629 3.0700 -1.2010 Cl 1 noname -0.0700 2 O1 0.4743 0.1769 1.8420 O.3 1 noname -0.2781 3 O2 1.5489 1.8870 -3.2522 O.3 1 noname -0.2715 4 O3 -7.3469 0.4246 0.9795 O.3 1 noname -0.2753 5 N1 -3.4583 -1.0816 0.2361 N.3 1 noname -0.3122 6 C1 -1.0736 -0.8557 -0.2457 C.3 1 noname 0.0263 7 C2 -2.3886 -0.1132 0.0004 C.3 1 noname -0.0003 8 C3 -0.0054 0.1113 -0.4810 C.2 1 noname -0.0149 9 C4 -4.7148 -0.3721 0.4713 C.3 1 noname 0.0232 10 C5 -5.7830 -1.3391 0.7066 C.2 1 noname -0.0191 11 C6 0.7390 0.5982 0.5871 C.2 1 noname -0.0079 12 C7 0.2672 0.5451 -1.7732 C.2 1 noname -0.0153 13 C8 1.2842 1.4657 -1.9972 C.2 1 noname 0.0162 14 C9 -7.0774 -0.8980 0.9554 C.2 1 noname 0.0077 15 C10 1.7560 1.5189 0.3630 C.2 1 noname 0.0085 16 C11 -5.5056 -2.7009 0.6818 C.2 1 noname -0.0436 17 C12 2.0286 1.9526 -0.9291 C.2 1 noname 0.0147 18 C13 -8.0944 -1.8186 1.1795 C.2 1 noname -0.0289 19 C14 -6.5226 -3.6216 0.9058 C.2 1 noname -0.0706 20 C15 -7.8170 -3.1804 1.1547 C.2 1 noname -0.0516 21 C16 1.2555 -0.9734 2.1299 C.3 1 noname 0.0423 22 C17 0.7677 3.0373 -3.5400 C.3 1 noname 0.0424 23 C18 -7.1790 0.9179 2.3005 C.3 1 noname 0.0423 24 H1 -1.1784 -1.5008 -1.1181 H 1 noname 0.0330 25 H2 -0.8296 -1.4615 0.6269 H 1 noname 0.0330 26 H3 -2.6326 0.4926 -0.8722 H 1 noname 0.0431 27 H4 -2.2838 0.5318 0.8728 H 1 noname 0.0431 28 H5 -4.9588 0.2337 -0.4014 H 1 noname 0.0479 29 H6 -4.6100 0.2730 1.3436 H 1 noname 0.0479 30 H7 -3.2294 -1.6496 1.0543 H 1 noname 0.1225 31 H8 -0.2791 0.1878 -2.5570 H 1 noname 0.0654 32 H9 2.3023 1.8761 1.1468 H 1 noname 0.0666 33 H10 -4.5557 -3.0247 0.4992 H 1 noname 0.0626 34 H11 -9.0443 -1.4949 1.3621 H 1 noname 0.0650 35 H12 -6.3190 -4.6209 0.8876 H 1 noname 0.0622 36 H13 -8.5633 -3.8560 1.3191 H 1 noname 0.0623 37 H14 1.0418 -1.3135 3.1432 H 1 noname 0.0535 38 H15 1.0111 -1.7651 1.4217 H 1 noname 0.0535 39 H16 2.3134 -0.7245 2.0458 H 1 noname 0.0535 40 H17 0.9814 3.3774 -4.5533 H 1 noname 0.0535 41 H18 -0.2902 2.7884 -3.4559 H 1 noname 0.0535 42 H19 1.0121 3.8290 -2.8319 H 1 noname 0.0535 43 H20 -7.3965 1.9858 2.3199 H 1 noname 0.0535 44 H21 -7.8602 0.3960 2.9725 H 1 noname 0.0535 45 H22 -6.1513 0.7506 2.6229 H 1 noname 0.0535 @BOND 1 1 17 1 2 2 11 1 3 2 21 1 4 3 13 1 5 3 22 1 6 4 14 1 7 4 23 1 8 5 7 1 9 5 9 1 10 5 30 1 11 6 7 1 12 6 8 1 13 6 24 1 14 6 25 1 15 7 26 1 16 7 27 1 17 8 11 1 18 8 12 2 19 9 10 1 20 9 28 1 21 9 29 1 22 10 14 1 23 10 16 2 24 11 15 2 25 12 13 1 26 12 31 1 27 13 17 2 28 14 18 2 29 15 17 1 30 15 32 1 31 16 19 1 32 16 33 1 33 18 20 1 34 18 34 1 35 19 20 2 36 19 35 1 37 20 36 1 38 21 37 1 39 21 38 1 40 21 39 1 41 22 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 23 45 1 @SUBSTRUCTURE 1 noname 1