@MOLECULE 100549 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4901 -0.5972 -2.4139 Cl 1 noname -0.0804 2 C1 1.8746 -0.1483 -2.2095 C.2 1 noname 0.0069 3 C2 1.2320 -0.7500 -1.0986 C.2 1 noname -0.0049 4 C3 1.2064 0.7138 -3.1179 C.2 1 noname -0.0179 5 C4 -0.1701 -0.5483 -0.8668 C.2 1 noname 0.0096 6 C5 -0.1626 0.9885 -2.9121 C.2 1 noname -0.0064 7 N1 -0.8597 -1.2168 0.1738 N.3 1 noname 0.0881 8 C6 -0.8185 0.3543 -1.7898 C.2 1 noname -0.0048 9 C7 -2.2375 -0.9664 0.3449 C.2 1 noname 0.0787 10 C8 -0.1600 -2.1645 1.0076 C.2 1 noname -0.0422 11 C9 -2.1946 0.6155 -1.5930 C.2 1 noname 0.0823 12 C10 -2.8911 -0.0445 -0.5408 C.2 1 noname 0.0839 13 C11 -3.0387 -1.5703 1.4058 C.2 1 noname 0.1065 14 C12 0.1440 -1.8876 2.3934 C.2 1 noname -0.0489 15 C13 0.3632 -3.4035 0.4613 C.2 1 noname -0.0489 16 O1 -2.7724 1.4602 -2.3284 O.2 1 noname -0.2952 17 C14 -4.3299 0.3151 -0.4176 C.3 1 noname 0.0328 18 O2 -4.2338 -1.9318 1.2165 O.2 1 noname -0.2557 19 O3 -2.5972 -1.6467 2.7191 O.3 1 noname -0.2082 20 C15 0.8510 -2.8157 3.2349 C.2 1 noname -0.0594 21 C16 1.1255 -4.3196 1.2668 C.2 1 noname -0.0594 22 N2 -4.5467 1.3514 0.5322 N.3 1 noname -0.0744 23 C17 -3.1596 -2.2519 3.9066 C.3 1 noname 0.0457 24 C18 1.3359 -4.0244 2.6551 C.2 1 noname -0.0622 25 C19 -5.7540 1.8444 0.9598 C.2 1 noname 0.0171 26 O4 -6.8093 1.3117 0.5195 O.2 1 noname -0.2957 27 C20 -5.8275 2.9600 1.8685 C.2 1 noname 0.0206 28 C21 -7.1243 3.4638 2.2467 C.2 1 noname 0.0046 29 C22 -4.6219 3.5798 2.3629 C.2 1 noname 0.0046 30 C23 -7.2293 4.5755 3.1192 C.2 1 noname 0.0264 31 C24 -4.7095 4.6967 3.2381 C.2 1 noname 0.0264 32 C25 -6.0164 5.1584 3.5991 C.2 1 noname 0.0264 33 S1 -6.1437 6.5264 4.7317 S 1 noname -0.0293 34 O5 -7.6885 6.9589 4.8885 O.2 1 noname -0.1966 35 O6 -5.3894 7.7811 4.0599 O.2 1 noname -0.1966 36 C26 -5.4120 6.1223 6.3933 C.3 1 noname 0.0505 37 H1 1.8181 -1.3699 -0.4202 H 1 noname 0.0644 38 H2 1.7363 1.1580 -3.9605 H 1 noname 0.0638 39 H3 -0.6897 1.6604 -3.5895 H 1 noname 0.0631 40 H4 -0.1737 -0.9374 2.8225 H 1 noname 0.0629 41 H5 0.1785 -3.6530 -0.5835 H 1 noname 0.0629 42 H6 -4.6371 0.7335 -1.3761 H 1 noname 0.0485 43 H7 -4.8433 -0.5578 -0.0143 H 1 noname 0.0485 44 H8 1.0161 -2.6070 4.2920 H 1 noname 0.0622 45 H9 1.5395 -5.2282 0.8296 H 1 noname 0.0622 46 H10 -3.7429 1.7923 0.9560 H 1 noname 0.1317 47 H11 -3.1168 -3.3373 3.8164 H 1 noname 0.0536 48 H12 -2.5884 -1.9372 4.7801 H 1 noname 0.0536 49 H13 -4.1971 -1.9372 4.0183 H 1 noname 0.0536 50 H14 1.8756 -4.7336 3.2827 H 1 noname 0.0622 51 H15 -8.0351 2.9993 1.8689 H 1 noname 0.0631 52 H16 -3.6408 3.2027 2.0741 H 1 noname 0.0631 53 H17 -8.2043 4.9667 3.4096 H 1 noname 0.0639 54 H18 -3.8095 5.1803 3.6176 H 1 noname 0.0639 55 H19 -5.3590 5.0403 6.5135 H 1 noname 0.0430 56 H20 -4.4096 6.5450 6.4613 H 1 noname 0.0430 57 H21 -6.0386 6.5450 7.1787 H 1 noname 0.0430 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 11 16 2 17 11 12 1 18 12 17 1 19 13 18 2 20 13 19 1 21 14 20 1 22 15 21 2 23 17 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 25 26 2 29 25 27 1 30 27 28 2 31 27 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 2 38 33 35 2 39 33 36 1 40 3 37 1 41 4 38 1 42 6 39 1 43 14 40 1 44 15 41 1 45 17 42 1 46 17 43 1 47 20 44 1 48 21 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 23 49 1 53 24 50 1 54 28 51 1 55 29 52 1 56 30 53 1 57 31 54 1 58 36 55 1 59 36 56 1 60 36 57 1 @SUBSTRUCTURE 1 noname 1