@MOLECULE 76972110 53 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.3135 3.3203 -5.9420 Cl 1 noname -0.0801 2 O1 1.2680 5.2175 0.1044 O.3 1 noname -0.1983 3 O2 -1.0692 6.4682 -0.9520 O.2 1 noname -0.2859 4 O3 1.5489 3.9835 2.1219 O.2 1 noname -0.2509 5 N1 -0.9908 8.1850 0.6959 N.3 1 noname -0.0597 6 N2 -3.5098 9.3741 1.4834 N.3 1 noname -0.3037 7 C1 -2.0113 8.5255 -0.3595 C.3 1 noname 0.0187 8 C2 -1.5278 8.0503 2.0841 C.3 1 noname 0.0187 9 C3 -3.0196 9.6498 0.0904 C.3 1 noname 0.0113 10 C4 -2.4003 9.2641 2.4766 C.3 1 noname 0.0113 11 C5 -0.6127 6.8371 0.1517 C.2 1 noname 0.0560 12 C6 -4.4292 10.4336 1.8952 C.3 1 noname -0.0132 13 C7 0.3430 5.8895 0.9451 C.3 1 noname 0.1301 14 C8 2.7342 3.2674 0.0644 C.3 1 noname 0.0673 15 C9 1.9675 2.6276 -1.1057 C.2 1 noname -0.0448 16 C10 1.8019 4.1587 0.9104 C.2 1 noname 0.1462 17 C11 3.4615 2.3228 1.0571 C.3 1 noname -0.0489 18 C12 1.1351 1.4539 -0.9454 C.2 1 noname -0.0482 19 C13 1.9989 3.3167 -2.3738 C.2 1 noname -0.0482 20 C14 0.3746 1.6512 -3.3421 C.2 1 noname -0.0386 21 C15 0.3513 0.9845 -2.0515 C.2 1 noname -0.0416 22 C16 1.2039 2.8361 -3.4600 C.2 1 noname -0.0416 23 C17 -0.3659 1.1152 -4.5248 C.2 1 noname -0.0085 24 C18 -0.4259 1.8100 -5.8066 C.2 1 noname -0.0027 25 C19 -1.0284 -0.1784 -4.4710 C.2 1 noname -0.0405 26 C20 -1.0865 1.2639 -6.9555 C.2 1 noname -0.0247 27 C21 -1.6991 -0.7575 -5.5949 C.2 1 noname -0.0552 28 C22 -1.7095 -0.0146 -6.8155 C.2 1 noname -0.0535 29 H1 -2.5662 7.6276 -0.6315 H 1 noname 0.0449 30 H2 -1.5120 8.7856 -1.2928 H 1 noname 0.0449 31 H3 -2.1199 7.1382 2.1578 H 1 noname 0.0449 32 H4 -0.6940 7.9060 2.7712 H 1 noname 0.0449 33 H5 -2.8174 9.1054 3.4711 H 1 noname 0.0443 34 H6 -1.8065 10.1774 2.4400 H 1 noname 0.0443 35 H7 -3.8668 9.6735 -0.5949 H 1 noname 0.0443 36 H8 -2.5041 10.6101 0.1081 H 1 noname 0.0443 37 H9 -4.7849 10.2335 2.9059 H 1 noname 0.0394 38 H10 -5.2772 10.4648 1.2111 H 1 noname 0.0394 39 H11 -3.9110 11.3923 1.8755 H 1 noname 0.0394 40 H12 -0.2468 5.1564 1.4954 H 1 noname 0.0671 41 H13 0.8453 6.4392 1.7412 H 1 noname 0.0671 42 H14 3.5387 3.9465 -0.2751 H 1 noname 0.0456 43 H15 3.9566 2.9156 1.8263 H 1 noname 0.0242 44 H16 2.7354 1.6566 1.5231 H 1 noname 0.0242 45 H17 4.2036 1.7325 0.5196 H 1 noname 0.0242 46 H18 1.1061 0.9637 -0.0514 H 1 noname 0.0625 47 H19 2.5854 4.1425 -2.4940 H 1 noname 0.0625 48 H20 -0.2378 0.1610 -1.9285 H 1 noname 0.0629 49 H21 1.2200 3.3417 -4.3457 H 1 noname 0.0629 50 H22 -1.0144 -0.6965 -3.5925 H 1 noname 0.0629 51 H23 -1.1110 1.7695 -7.8411 H 1 noname 0.0638 52 H24 -2.1536 -1.6682 -5.5271 H 1 noname 0.0622 53 H25 -2.1837 -0.4156 -7.6247 H 1 noname 0.0623 @BOND 1 1 24 1 2 2 13 1 3 2 16 1 4 3 11 2 5 4 16 2 6 5 7 1 7 5 8 1 8 5 11 1 9 6 9 1 10 6 10 1 11 6 12 1 12 7 9 1 13 7 29 1 14 7 30 1 15 8 10 1 16 8 31 1 17 8 32 1 18 9 35 1 19 9 36 1 20 10 33 1 21 10 34 1 22 11 13 1 23 12 37 1 24 12 38 1 25 12 39 1 26 13 40 1 27 13 41 1 28 14 15 1 29 14 16 1 30 14 17 1 31 14 42 1 32 15 18 2 33 15 19 1 34 17 43 1 35 17 44 1 36 17 45 1 37 18 21 1 38 18 46 1 39 19 22 2 40 19 47 1 41 20 21 2 42 20 22 1 43 20 23 1 44 21 48 1 45 22 49 1 46 23 24 1 47 23 25 2 48 24 26 2 49 25 27 1 50 25 50 1 51 26 28 1 52 26 51 1 53 27 28 2 54 27 52 1 55 28 53 1 @SUBSTRUCTURE 1 noname 1