@MOLECULE 59938277 67 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.4638 2.8215 2.2004 Cl 1 noname -0.0820 2 O1 -8.9142 -1.5576 -1.5148 O.3 1 noname -0.3926 3 O2 -6.3192 1.0761 -0.0718 O.3 1 noname -0.3923 4 O3 -1.9532 -0.2990 -2.2856 O.3 1 noname -0.3865 5 O4 -0.2145 -0.8680 -0.1594 O.3 1 noname -0.2718 6 O5 -8.6041 -9.1733 -0.3464 O.3 1 noname -0.2051 7 O6 -10.0940 -7.9588 -1.5202 O.2 1 noname -0.2540 8 C1 -6.8901 -1.2414 -2.7657 C.3 1 noname -0.0029 9 C2 -6.0815 -0.8008 -1.5584 C.3 1 noname 0.0086 10 C3 -8.2686 -0.6936 -2.4385 C.3 1 noname 0.0604 11 C4 -6.4935 0.6618 -1.4188 C.3 1 noname 0.0632 12 C5 -7.9917 0.6621 -1.7654 C.3 1 noname 0.0001 13 C6 -6.9463 -2.7697 -2.8119 C.3 1 noname -0.0291 14 C7 -4.6943 -1.0162 -1.7967 C.2 1 noname -0.0720 15 C8 -7.7079 -3.1845 -3.9489 C.2 1 noname -0.0882 16 C9 -3.7669 -0.7566 -0.8807 C.2 1 noname -0.0653 17 C10 -2.3969 -1.0314 -1.1492 C.3 1 noname 0.0961 18 C11 -7.8901 -4.4796 -4.1906 C.2 1 noname -0.0883 19 C12 -7.3244 -5.4572 -3.3136 C.3 1 noname -0.0345 20 C13 -1.6101 -0.5931 0.0648 C.3 1 noname 0.0830 21 C14 -8.4422 -6.3147 -2.7168 C.3 1 noname -0.0405 22 C15 -7.8369 -7.3607 -1.7785 C.3 1 noname 0.0340 23 C16 -8.9036 -8.1789 -1.2090 C.2 1 noname 0.1407 24 C17 0.5226 -0.4824 0.9129 C.2 1 noname 0.0097 25 C18 1.0648 0.8567 0.9603 C.2 1 noname 0.0023 26 C19 0.7819 -1.4308 1.9721 C.2 1 noname -0.0272 27 C20 -9.4312 -10.3255 -0.2763 C.3 1 noname 0.0617 28 C21 1.8284 1.2623 2.0941 C.2 1 noname -0.0037 29 C22 1.5457 -1.0229 3.1049 C.2 1 noname -0.0420 30 C23 -8.8738 -11.2904 0.7720 C.3 1 noname -0.0383 31 C24 -9.4601 -11.0163 -1.6412 C.3 1 noname -0.0383 32 C25 2.0389 0.3126 3.1341 C.2 1 noname -0.0389 33 H1 -6.4833 -0.7411 -3.6446 H 1 noname 0.0339 34 H2 -6.3717 -1.3412 -0.6569 H 1 noname 0.0376 35 H3 -8.9103 -0.6085 -3.3155 H 1 noname 0.0604 36 H4 -5.9521 1.2623 -2.1498 H 1 noname 0.0607 37 H5 -8.5767 0.7390 -0.8489 H 1 noname 0.0319 38 H6 -8.1972 1.5048 -2.4256 H 1 noname 0.0319 39 H7 -7.4176 -3.1435 -1.9029 H 1 noname 0.0313 40 H8 -5.9347 -3.1683 -2.8870 H 1 noname 0.0313 41 H9 -4.4105 -1.3720 -2.6759 H 1 noname 0.0577 42 H10 -9.8036 -1.2042 -1.3037 H 1 noname 0.2104 43 H11 -6.5838 2.0154 0.0179 H 1 noname 0.2104 44 H12 -8.0996 -2.5078 -4.5561 H 1 noname 0.0572 45 H13 -4.0304 -0.3705 -0.0080 H 1 noname 0.0600 46 H14 -2.2578 -2.1039 -1.2941 H 1 noname 0.0670 47 H15 -8.4173 -4.7669 -4.9778 H 1 noname 0.0572 48 H16 -6.7834 -4.9557 -2.5111 H 1 noname 0.0310 49 H17 -6.6378 -6.0930 -3.8726 H 1 noname 0.0310 50 H18 -1.9534 -1.1458 0.9393 H 1 noname 0.0602 51 H19 -1.7361 0.4724 0.2569 H 1 noname 0.0602 52 H20 -9.1287 -5.6790 -2.1578 H 1 noname 0.0275 53 H21 -8.9831 -6.8162 -3.5193 H 1 noname 0.0275 54 H22 -1.0092 -0.5001 -2.4557 H 1 noname 0.2110 55 H23 -7.2959 -6.8591 -0.9760 H 1 noname 0.0372 56 H24 -7.1503 -7.9964 -2.3375 H 1 noname 0.0372 57 H25 0.9027 1.5053 0.1899 H 1 noname 0.0665 58 H26 0.4219 -2.3831 1.9099 H 1 noname 0.0650 59 H27 -10.4426 -10.0302 0.0029 H 1 noname 0.0603 60 H28 1.7334 -1.6687 3.8717 H 1 noname 0.0624 61 H29 -10.0949 -11.9007 -1.5874 H 1 noname 0.0257 62 H30 -9.8572 -10.3289 -2.3880 H 1 noname 0.0257 63 H31 -8.4487 -11.3115 -1.9204 H 1 noname 0.0257 64 H32 -9.5086 -12.1748 0.8258 H 1 noname 0.0257 65 H33 -8.8532 -10.7982 1.7444 H 1 noname 0.0257 66 H34 -7.8624 -11.5856 0.4928 H 1 noname 0.0257 67 H35 2.5757 0.6071 3.9499 H 1 noname 0.0638 @BOND 1 1 28 1 2 10 2 1 3 2 42 1 4 11 3 1 5 3 43 1 6 17 4 1 7 4 54 1 8 5 20 1 9 5 24 1 10 6 23 1 11 6 27 1 12 7 23 2 13 8 9 1 14 8 10 1 15 8 13 1 16 8 33 1 17 9 11 1 18 9 14 1 19 9 34 1 20 10 12 1 21 10 35 1 22 11 12 1 23 11 36 1 24 12 37 1 25 12 38 1 26 13 15 1 27 13 39 1 28 13 40 1 29 14 16 2 30 14 41 1 31 15 18 2 32 15 44 1 33 16 17 1 34 16 45 1 35 17 20 1 36 17 46 1 37 18 19 1 38 18 47 1 39 19 21 1 40 19 48 1 41 19 49 1 42 20 50 1 43 20 51 1 44 21 22 1 45 21 52 1 46 21 53 1 47 22 23 1 48 22 55 1 49 22 56 1 50 24 25 2 51 24 26 1 52 25 28 1 53 25 57 1 54 26 29 2 55 26 58 1 56 27 30 1 57 27 31 1 58 27 59 1 59 28 32 2 60 29 32 1 61 29 60 1 62 30 64 1 63 30 65 1 64 30 66 1 65 31 61 1 66 31 62 1 67 31 63 1 68 32 67 1 @SUBSTRUCTURE 1 noname 1