@MOLECULE 76964565 48 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.3846 -0.0400 0.4279 Cl 1 noname -0.0816 2 N1 4.2954 -0.9050 -5.5148 N.3 1 noname -0.3038 3 N2 2.2694 -1.0243 0.2820 N.3 1 noname -0.1376 4 N3 0.0241 2.4234 -0.2174 N.2 1 noname -0.2791 5 C1 3.1800 -0.6333 -1.9055 C.3 1 noname -0.0365 6 C2 3.3780 -1.2743 -3.2806 C.3 1 noname -0.0389 7 C3 2.4519 -1.6150 -0.9852 C.3 1 noname 0.0086 8 C4 4.1061 -0.2925 -4.2009 C.3 1 noname -0.0018 9 C5 3.2849 -2.8899 -0.8384 C.3 1 noname -0.0494 10 C6 4.9911 0.0331 -6.3942 C.3 1 noname -0.0046 11 C7 5.0914 -2.1233 -5.3744 C.3 1 noname -0.0046 12 C8 1.5398 0.0923 0.1533 C.2 1 noname -0.0089 13 C9 5.2895 -2.7643 -6.7495 C.3 1 noname -0.0524 14 C10 4.1581 1.3080 -6.5410 C.3 1 noname -0.0524 15 C11 0.1247 0.0289 0.2421 C.2 1 noname -0.0226 16 C12 2.1829 1.3379 -0.0716 C.2 1 noname -0.0385 17 C13 -0.6362 1.2485 0.0434 C.2 1 noname 0.0372 18 C14 -0.5322 -1.2014 0.4795 C.2 1 noname -0.0253 19 C15 1.3947 2.5069 -0.2512 C.2 1 noname -0.0088 20 C16 -2.0469 1.2419 0.0919 C.2 1 noname 0.0167 21 C17 -1.9531 -1.1989 0.5311 C.2 1 noname -0.0246 22 C18 -2.7003 0.0065 0.3451 C.2 1 noname 0.0024 23 H1 2.5865 0.2750 -2.0101 H 1 noname 0.0283 24 H2 4.1510 -0.3854 -1.4769 H 1 noname 0.0283 25 H3 2.4070 -1.5221 -3.7092 H 1 noname 0.0280 26 H4 3.9715 -2.1825 -3.1759 H 1 noname 0.0280 27 H5 1.4808 -1.8629 -1.4138 H 1 noname 0.0465 28 H6 3.5126 0.6158 -4.3055 H 1 noname 0.0430 29 H7 5.0772 -0.0447 -3.7722 H 1 noname 0.0430 30 H8 3.1335 -0.8037 0.6634 H 1 noname 0.1284 31 H9 3.4260 -3.3466 -1.8180 H 1 noname 0.0246 32 H10 2.7662 -3.5894 -0.1827 H 1 noname 0.0246 33 H11 4.2560 -2.6421 -0.4098 H 1 noname 0.0246 34 H12 5.1322 -0.4236 -7.3738 H 1 noname 0.0427 35 H13 5.9622 0.2810 -5.9656 H 1 noname 0.0427 36 H14 4.5727 -2.8227 -4.7188 H 1 noname 0.0427 37 H15 6.0625 -1.8754 -4.9458 H 1 noname 0.0427 38 H16 5.8830 -3.6726 -6.6449 H 1 noname 0.0243 39 H17 4.3184 -3.0122 -7.1781 H 1 noname 0.0243 40 H18 4.6767 2.0074 -7.1967 H 1 noname 0.0243 41 H19 3.1870 1.0601 -6.9696 H 1 noname 0.0243 42 H20 4.0169 1.7647 -5.5614 H 1 noname 0.0243 43 H21 5.8082 -2.0649 -7.4051 H 1 noname 0.0243 44 H22 3.2008 1.3933 -0.1040 H 1 noname 0.0655 45 H23 -0.0029 -2.0636 0.6096 H 1 noname 0.0630 46 H24 1.8470 3.4080 -0.4053 H 1 noname 0.0839 47 H25 -2.5812 2.0990 -0.0508 H 1 noname 0.0661 48 H26 -2.4490 -2.0733 0.7041 H 1 noname 0.0638 @BOND 1 1 22 1 2 2 8 1 3 2 10 1 4 2 11 1 5 7 3 1 6 3 12 1 7 3 30 1 8 4 17 2 9 4 19 1 10 5 6 1 11 5 7 1 12 5 23 1 13 5 24 1 14 6 8 1 15 6 25 1 16 6 26 1 17 7 9 1 18 7 27 1 19 8 28 1 20 8 29 1 21 9 31 1 22 9 32 1 23 9 33 1 24 10 14 1 25 10 34 1 26 10 35 1 27 11 13 1 28 11 36 1 29 11 37 1 30 12 15 2 31 12 16 1 32 13 38 1 33 13 39 1 34 13 43 1 35 14 40 1 36 14 41 1 37 14 42 1 38 15 17 1 39 15 18 1 40 16 19 2 41 16 44 1 42 17 20 1 43 18 21 2 44 18 45 1 45 19 46 1 46 20 22 2 47 20 47 1 48 21 22 1 49 21 48 1 @SUBSTRUCTURE 1 noname 1