@MOLECULE 90479560 56 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.6402 -0.8996 0.8223 Cl 1 noname -0.0822 2 O1 2.8999 4.2601 -1.9482 O.3 1 noname -0.3746 3 O2 -0.9859 1.9174 1.6443 O.3 1 noname -0.3846 4 O3 4.2603 2.8174 0.3866 O.2 1 noname -0.2824 5 O4 3.5871 0.5804 0.6780 O.3 1 noname -0.2828 6 O5 5.0146 5.1940 -0.8896 O.3 1 noname -0.2758 7 O6 2.8002 5.9314 3.1126 O.2 1 noname -0.2815 8 O7 3.1750 -1.7483 0.8315 O.3 1 noname -0.2804 9 O8 4.9603 7.7044 2.1368 O.2 1 noname -0.2893 10 N1 1.2684 7.4687 0.6448 N.3 1 noname -0.2990 11 N2 6.3114 6.1903 1.2059 N.3 1 noname -0.0816 12 C1 1.4516 5.0357 -0.0897 C.3 1 noname 0.0252 13 C2 0.6280 2.5505 -0.1913 C.3 1 noname 0.0235 14 C3 0.3146 4.0146 0.1940 C.3 1 noname -0.0346 15 C4 2.8375 4.4350 -0.5175 C.3 1 noname 0.1784 16 C5 1.4948 6.0658 1.1153 C.3 1 noname 0.0797 17 C6 -0.5320 1.5691 0.3194 C.3 1 noname 0.0962 18 C7 2.0181 2.1653 0.1470 C.2 1 noname 0.0869 19 C8 3.0715 3.0934 0.0491 C.2 1 noname 0.1336 20 C9 3.9479 5.2859 -0.0876 C.2 1 noname 0.0462 21 C10 -0.0578 0.1424 0.4909 C.2 1 noname 0.0240 22 C11 2.7819 5.9305 1.8588 C.2 1 noname 0.1520 23 C12 2.2996 0.8895 0.4710 C.2 1 noname 0.0105 24 C13 1.3525 -0.1226 0.5637 C.2 1 noname 0.0218 25 C14 -1.7606 1.7717 -0.6532 C.3 1 noname -0.0311 26 C15 3.9467 5.9316 1.0933 C.2 1 noname 0.1167 27 C16 -0.9451 -0.9641 0.6967 C.2 1 noname -0.0051 28 C17 1.3014 8.4019 1.8105 C.3 1 noname -0.0129 29 C18 -0.0669 7.6245 -0.0206 C.3 1 noname -0.0129 30 C19 1.8359 -1.4494 0.7695 C.2 1 noname 0.0272 31 C20 5.0748 6.6272 1.5193 C.2 1 noname 0.0503 32 C21 -0.4396 -2.2648 0.8690 C.2 1 noname -0.0108 33 C22 0.9333 -2.4979 0.9133 C.2 1 noname -0.0135 34 H1 1.1638 5.5323 -1.0117 H 1 noname 0.0362 35 H2 0.6116 2.5759 -1.2835 H 1 noname 0.0387 36 H3 -0.5968 4.3679 -0.3057 H 1 noname 0.0279 37 H4 0.1047 3.9934 1.2589 H 1 noname 0.0279 38 H5 0.6831 5.9037 1.8446 H 1 noname 0.0557 39 H6 -1.4760 1.4975 -1.6806 H 1 noname 0.0263 40 H7 -2.6499 1.2161 -0.3872 H 1 noname 0.0263 41 H8 -2.0993 2.8164 -0.6316 H 1 noname 0.0263 42 H9 2.8453 5.1602 -2.3459 H 1 noname 0.2120 43 H10 -0.2085 1.8515 2.2450 H 1 noname 0.2113 44 H11 -0.1941 8.6542 -0.3481 H 1 noname 0.0394 45 H12 -0.8692 7.3391 0.6697 H 1 noname 0.0394 46 H13 -0.1811 7.0236 -0.9154 H 1 noname 0.0394 47 H14 1.1671 9.4248 1.4774 H 1 noname 0.0394 48 H15 0.5156 8.1386 2.5291 H 1 noname 0.0394 49 H16 2.2613 8.3557 2.3208 H 1 noname 0.0394 50 H17 3.6549 0.2838 1.6045 H 1 noname 0.2182 51 H18 -1.0720 -3.0580 0.9807 H 1 noname 0.0639 52 H19 1.2793 -3.4413 1.0627 H 1 noname 0.0650 53 H20 3.3273 -2.6885 1.0026 H 1 noname 0.2182 54 H21 6.4118 5.3465 0.7254 H 1 noname 0.1274 55 H22 7.0941 6.7131 1.4183 H 1 noname 0.1274 56 H23 5.6470 5.8532 -0.5905 H 1 noname 0.2179 @BOND 1 1 27 1 2 15 2 1 3 2 42 1 4 17 3 1 5 3 43 1 6 4 19 2 7 5 23 1 8 5 50 1 9 6 20 1 10 6 56 1 11 7 22 2 12 8 30 1 13 8 53 1 14 9 31 2 15 16 10 1 16 10 28 1 17 10 29 1 18 11 31 1 19 11 54 1 20 11 55 1 21 12 14 1 22 12 15 1 23 12 16 1 24 12 34 1 25 13 14 1 26 13 17 1 27 13 18 1 28 13 35 1 29 14 36 1 30 14 37 1 31 15 19 1 32 15 20 1 33 16 22 1 34 16 38 1 35 17 21 1 36 17 25 1 37 18 19 1 38 18 23 2 39 20 26 2 40 21 24 1 41 21 27 2 42 22 26 1 43 23 24 1 44 24 30 2 45 25 39 1 46 25 40 1 47 25 41 1 48 26 31 1 49 27 32 1 50 28 47 1 51 28 48 1 52 28 49 1 53 29 44 1 54 29 45 1 55 29 46 1 56 30 33 1 57 32 33 2 58 32 51 1 59 33 52 1 @SUBSTRUCTURE 1 noname 1