@MOLECULE DB06957 54 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.8277 -7.7942 -5.1616 Cl 1 noname -0.0735 2 C1 -2.6848 -6.6081 -4.3223 C.2 1 noname 0.0047 3 C2 -4.1160 -6.6063 -4.2966 C.2 1 noname 0.0354 4 C3 -2.0059 -5.5663 -3.6097 C.2 1 noname 0.0043 5 O1 -4.7701 -7.6027 -4.9306 O.3 1 noname -0.2761 6 C4 -4.8866 -5.6028 -3.6336 C.2 1 noname 0.0101 7 C5 -2.7356 -4.5585 -2.8856 C.2 1 noname -0.0090 8 C6 -4.1750 -4.5732 -2.9414 C.2 1 noname 0.0235 9 C7 -2.1391 -3.6076 -1.9910 C.2 1 noname -0.1070 10 O2 -4.8686 -3.5921 -2.3258 O.3 1 noname -0.2800 11 N1 -2.8115 -2.5412 -1.5243 N.3 1 noname -0.0493 12 C8 -0.9176 -3.5999 -1.3031 C.2 1 noname 0.0326 13 N2 -2.1653 -1.9256 -0.5928 N.2 1 noname -0.2920 14 N3 0.1595 -4.4357 -1.4261 N.3 1 noname -0.1121 15 C9 -0.9974 -2.5348 -0.4005 C.2 1 noname 0.0446 16 C10 0.8527 -4.5295 -2.6888 C.3 1 noname 0.0161 17 C11 0.7248 -5.0712 -0.2589 C.3 1 noname 0.0161 18 C12 2.3856 -4.7901 -2.5822 C.3 1 noname 0.0118 19 C13 2.1511 -4.4753 -0.0241 C.3 1 noname 0.0118 20 N4 2.9767 -4.3721 -1.2753 N.3 1 noname -0.2964 21 C14 4.2521 -5.0583 -1.0756 C.3 1 noname 0.0235 22 C15 5.1676 -4.7087 -2.1578 C.2 1 noname -0.0141 23 C16 6.4503 -5.2434 -2.1831 C.2 1 noname -0.0289 24 C17 4.7564 -3.8410 -3.1629 C.2 1 noname -0.0289 25 C18 7.3219 -4.9106 -3.2134 C.2 1 noname 0.0143 26 C19 5.6280 -3.5082 -4.1933 C.2 1 noname 0.0143 27 C20 6.9107 -4.0429 -4.2185 C.2 1 noname 0.0134 28 S1 7.9955 -3.6286 -5.5009 S 1 noname -0.0324 29 O3 7.1601 -3.2208 -6.7908 O.2 1 noname -0.1968 30 O4 8.9060 -2.4055 -5.0505 O.2 1 noname -0.1968 31 C21 9.0391 -5.0441 -5.8848 C.3 1 noname 0.0505 32 H1 -0.9163 -5.5401 -3.6186 H 1 noname 0.0647 33 H2 -5.1584 -8.1942 -4.2818 H 1 noname 0.2182 34 H3 -5.9763 -5.6219 -3.6550 H 1 noname 0.0678 35 H4 -4.7947 -3.6966 -1.3744 H 1 noname 0.2182 36 H5 -3.7181 -2.2313 -1.8438 H 1 noname 0.1755 37 H6 -0.2606 -2.2260 0.3410 H 1 noname 0.0874 38 H7 0.4122 -5.4038 -3.1680 H 1 noname 0.0448 39 H8 0.7263 -3.5425 -3.1337 H 1 noname 0.0448 40 H9 0.0879 -4.7768 0.5752 H 1 noname 0.0448 41 H10 0.8310 -6.1245 -0.5183 H 1 noname 0.0448 42 H11 2.5224 -5.8707 -2.6220 H 1 noname 0.0444 43 H12 2.8635 -4.1524 -3.3259 H 1 noname 0.0444 44 H13 2.0084 -3.4468 0.3075 H 1 noname 0.0444 45 H14 2.6842 -5.1835 0.6102 H 1 noname 0.0444 46 H15 4.6839 -4.6597 -0.1576 H 1 noname 0.0481 47 H16 4.0528 -6.1261 -1.1652 H 1 noname 0.0481 48 H17 6.7727 -5.9238 -1.3949 H 1 noname 0.0626 49 H18 3.7505 -3.4217 -3.1431 H 1 noname 0.0626 50 H19 8.3278 -5.3299 -3.2332 H 1 noname 0.0638 51 H20 5.3055 -2.8278 -4.9815 H 1 noname 0.0638 52 H21 9.3798 -5.5062 -4.9583 H 1 noname 0.0430 53 H22 8.4684 -5.7698 -6.4643 H 1 noname 0.0430 54 H23 9.9011 -4.7134 -6.4643 H 1 noname 0.0430 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 6 8 2 8 7 9 1 9 7 8 1 10 8 10 1 11 9 11 1 12 9 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 15 2 17 14 16 1 18 14 17 1 19 16 18 1 20 17 19 1 21 18 20 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 28 29 2 33 28 30 2 34 28 31 1 35 4 32 1 36 5 33 1 37 6 34 1 38 10 35 1 39 11 36 1 40 15 37 1 41 16 38 1 42 16 39 1 43 17 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 21 46 1 50 21 47 1 51 23 48 1 52 24 49 1 53 25 50 1 54 26 51 1 55 31 52 1 56 31 53 1 57 31 54 1 @SUBSTRUCTURE 1 noname 1