@MOLECULE 71313551 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.4756 0.9929 -8.4006 Cl 1 noname -0.0846 2 O1 6.3626 2.3976 -0.6826 O.2 1 noname -0.2817 3 N1 8.2168 -2.1959 -2.2729 N.3 1 noname -0.3062 4 N2 7.3809 0.9286 -2.1300 N.3 1 noname 0.0705 5 N3 7.3336 0.2816 -3.3004 N.2 1 noname -0.2574 6 C1 8.5262 0.7094 -1.2458 C.3 1 noname 0.0411 7 C2 9.9283 0.5146 -1.9141 C.3 1 noname -0.0338 8 C3 8.2831 -0.4992 -0.2729 C.3 1 noname -0.0222 9 C4 10.1214 -0.6166 -2.9797 C.3 1 noname -0.0388 10 C5 7.9676 -1.9297 -0.8293 C.3 1 noname -0.0005 11 C6 9.6380 -2.0733 -2.6856 C.3 1 noname -0.0020 12 C7 6.3646 1.7969 -1.7788 C.2 1 noname 0.0632 13 C8 7.7233 -3.5290 -2.6148 C.3 1 noname -0.0133 14 C9 5.3336 1.9694 -2.7179 C.2 1 noname 0.0132 15 C10 6.4081 0.3608 -4.2835 C.2 1 noname 0.0346 16 C11 5.3604 1.2585 -3.9870 C.2 1 noname 0.0132 17 C12 6.4851 -0.4044 -5.5246 C.3 1 noname 0.0168 18 C13 4.2870 2.8887 -2.4135 C.2 1 noname -0.0075 19 C14 4.3525 1.4740 -4.9617 C.2 1 noname -0.0214 20 C15 7.7144 -0.0602 -6.2330 C.2 1 noname -0.0482 21 C16 3.2871 3.0957 -3.4020 C.2 1 noname -0.0382 22 C17 3.3192 2.4045 -4.6506 C.2 1 noname -0.0343 23 C18 8.6569 -1.0442 -6.5080 C.2 1 noname -0.0450 24 C19 7.9423 1.2515 -6.6325 C.2 1 noname -0.0450 25 C20 9.8272 -0.7165 -7.1825 C.2 1 noname -0.0254 26 C21 9.1127 1.5792 -7.3070 C.2 1 noname -0.0254 27 C22 10.0552 0.5952 -7.5820 C.2 1 noname -0.0125 28 H1 8.6569 1.6125 -0.6116 H 1 noname 0.0493 29 H2 10.2693 1.4642 -2.3264 H 1 noname 0.0284 30 H3 10.5938 0.2887 -1.0810 H 1 noname 0.0284 31 H4 7.5325 -0.2239 0.4680 H 1 noname 0.0296 32 H5 9.2217 -0.5810 0.2752 H 1 noname 0.0296 33 H6 9.7186 -0.2864 -3.9372 H 1 noname 0.0280 34 H7 11.1889 -0.6732 -3.1926 H 1 noname 0.0280 35 H8 6.9401 -2.1970 -0.5826 H 1 noname 0.0431 36 H9 8.5787 -2.6242 -0.2529 H 1 noname 0.0431 37 H10 9.8178 -2.6992 -3.5596 H 1 noname 0.0430 38 H11 10.2238 -2.4477 -1.8461 H 1 noname 0.0430 39 H12 7.9057 -3.7239 -3.6716 H 1 noname 0.0394 40 H13 6.6532 -3.5827 -2.4149 H 1 noname 0.0394 41 H14 8.2432 -4.2743 -2.0128 H 1 noname 0.0394 42 H15 5.6257 -0.1670 -6.1516 H 1 noname 0.0382 43 H16 6.4842 -1.4700 -5.2951 H 1 noname 0.0382 44 H17 4.2571 3.3794 -1.5198 H 1 noname 0.0630 45 H18 4.3669 0.9800 -5.8540 H 1 noname 0.0629 46 H19 2.5296 3.7527 -3.2151 H 1 noname 0.0622 47 H20 2.5851 2.5809 -5.3364 H 1 noname 0.0622 48 H21 8.4896 -2.0067 -6.2148 H 1 noname 0.0626 49 H22 7.2508 1.9736 -6.4308 H 1 noname 0.0626 50 H23 10.5188 -1.4386 -7.3843 H 1 noname 0.0638 51 H24 9.2800 2.5417 -7.6002 H 1 noname 0.0638 @BOND 1 1 27 1 2 2 12 2 3 3 10 1 4 3 11 1 5 3 13 1 6 4 5 1 7 6 4 1 8 4 12 1 9 5 15 2 10 6 7 1 11 6 8 1 12 6 28 1 13 7 9 1 14 7 29 1 15 7 30 1 16 8 10 1 17 8 31 1 18 8 32 1 19 9 11 1 20 9 33 1 21 9 34 1 22 10 35 1 23 10 36 1 24 11 37 1 25 11 38 1 26 12 14 1 27 13 39 1 28 13 40 1 29 13 41 1 30 14 16 1 31 14 18 2 32 15 16 1 33 15 17 1 34 16 19 2 35 17 20 1 36 17 42 1 37 17 43 1 38 18 21 1 39 18 44 1 40 19 22 1 41 19 45 1 42 20 23 2 43 20 24 1 44 21 22 2 45 21 46 1 46 22 47 1 47 23 25 1 48 23 48 1 49 24 26 2 50 24 49 1 51 25 27 2 52 25 50 1 53 26 27 1 54 26 51 1 @SUBSTRUCTURE 1 noname 1