@MOLECULE 122459 49 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.6407 -4.8142 -0.0414 Cl 1 noname -0.0355 2 C1 3.7834 -3.3682 0.1011 C.2 1 noname 0.0536 3 N1 4.3925 -2.1867 -0.2639 N.2 1 noname -0.2183 4 C2 2.4532 -3.3980 0.5937 C.2 1 noname 0.0456 5 C3 3.7742 -0.9586 -0.1864 C.2 1 noname 0.0069 6 N2 1.8416 -4.5339 0.9560 N.3 1 noname 0.0961 7 C4 1.8231 -2.1321 0.6722 C.2 1 noname 0.0003 8 C5 2.4271 -0.8807 0.2955 C.2 1 noname 0.0026 9 S1 1.0429 -5.1873 -0.3698 S 1 noname -0.1235 10 C6 1.7055 0.3681 0.4060 C.2 1 noname -0.0691 11 O1 -0.0258 -6.2540 0.1282 O.2 1 noname -0.1906 12 O2 2.0961 -5.8985 -1.3253 O.2 1 noname -0.1906 13 N3 0.2365 -3.9242 -1.2381 N.3 1 noname 0.0118 14 N4 0.4325 0.6014 0.8069 N.3 1 noname -0.1003 15 C7 2.1858 1.6587 0.1141 C.2 1 noname 0.0234 16 C8 -0.6783 -4.5118 -2.2154 C.3 1 noname 0.0057 17 C9 1.2260 -3.1003 -1.9307 C.3 1 noname 0.0057 18 C10 0.1656 1.9389 0.7796 C.2 1 noname 0.0029 19 C11 -0.5382 -0.2787 1.1958 C.2 1 noname -0.0641 20 N5 1.2469 2.5806 0.3489 N.2 1 noname -0.2266 21 C12 -1.0466 2.5678 1.1340 C.2 1 noname 0.0083 22 C13 -1.8359 0.1949 1.5784 C.2 1 noname -0.0221 23 C14 -2.0253 1.6347 1.5303 C.2 1 noname 0.0100 24 C15 -2.8961 -0.7209 1.9889 C.2 1 noname -0.0096 25 C16 -4.1942 -0.1990 2.3665 C.2 1 noname 0.0236 26 C17 -2.6621 -2.1515 2.0223 C.2 1 noname -0.0095 27 C18 -5.2230 -1.0793 2.7650 C.2 1 noname 0.0533 28 C19 -3.6957 -3.0270 2.4220 C.2 1 noname 0.0106 29 N6 -4.8882 -2.4183 2.7596 N.2 1 noname -0.2188 30 C20 -6.5481 -0.6068 3.1555 C.3 1 noname 0.4330 31 F1 -7.4910 -1.1498 2.3215 F 1 noname -0.1645 32 F2 -6.8067 -0.9873 4.4470 F 1 noname -0.1645 33 F3 -6.5907 0.7606 3.0648 F 1 noname -0.1645 34 H1 4.3336 -0.0760 -0.4966 H 1 noname 0.0846 35 H2 1.9485 -4.8099 1.9216 H 1 noname 0.1517 36 H3 0.8005 -2.1201 1.0494 H 1 noname 0.0648 37 H4 3.1787 1.9165 -0.2543 H 1 noname 0.0860 38 H5 -1.4837 -5.0292 -1.6940 H 1 noname 0.0409 39 H6 -1.0977 -3.7235 -2.8405 H 1 noname 0.0409 40 H7 -0.1357 -5.2210 -2.8405 H 1 noname 0.0409 41 H8 1.8460 -2.5841 -1.1978 H 1 noname 0.0409 42 H9 1.8543 -3.7353 -2.5554 H 1 noname 0.0409 43 H10 0.7154 -2.3674 -2.5554 H 1 noname 0.0409 44 H11 -0.2823 -1.3383 1.2008 H 1 noname 0.0802 45 H12 -1.2077 3.6454 1.1050 H 1 noname 0.0659 46 H13 -2.9899 2.0530 1.8179 H 1 noname 0.0630 47 H14 -4.3997 0.8713 2.3506 H 1 noname 0.0651 48 H15 -1.6969 -2.5741 1.7434 H 1 noname 0.0645 49 H16 -3.5798 -4.1099 2.4672 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 10 15 2 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 18 21 1 22 18 20 2 23 19 22 2 24 21 23 2 25 22 24 1 26 22 23 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 27 30 1 33 28 29 1 34 30 31 1 35 30 32 1 36 30 33 1 37 5 34 1 38 6 35 1 39 7 36 1 40 15 37 1 41 16 38 1 42 16 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 17 43 1 47 19 44 1 48 21 45 1 49 23 46 1 50 25 47 1 51 26 48 1 52 28 49 1 @SUBSTRUCTURE 1 noname 1