@MOLECULE 71316132 73 76 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.1223 1.2985 0.8857 Cl 1 noname -0.1147 2 O1 3.8097 5.5242 0.9766 O.3 1 noname -0.1960 3 O2 3.0276 2.2201 -3.0066 O.3 1 noname -0.3911 4 O3 4.8629 6.7735 -1.1500 O.2 1 noname -0.2773 5 O4 3.4374 9.1030 -2.2158 O.3 1 noname -0.2014 6 O5 0.1781 -3.6573 -1.9918 O.2 1 noname -0.3007 7 O6 5.1571 5.6377 2.7527 O.2 1 noname -0.2532 8 O7 2.5835 10.8247 -3.4095 O.2 1 noname -0.2538 9 C1 2.6057 4.5454 -0.9825 C.3 1 noname 0.0107 10 C2 1.5731 3.7903 -0.0837 C.3 1 noname -0.0242 11 C3 1.1225 2.4145 -0.7007 C.3 1 noname 0.0032 12 C4 2.8852 5.8483 -0.1072 C.3 1 noname 0.1465 13 C5 2.3011 1.3463 -0.6949 C.3 1 noname 0.0864 14 C6 0.5587 4.8611 0.3053 C.3 1 noname -0.0433 15 C7 3.8059 3.5574 -1.2163 C.3 1 noname -0.0163 16 C8 1.4448 6.1159 0.5666 C.3 1 noname -0.0062 17 C9 3.4061 2.0768 -1.6259 C.3 1 noname 0.0754 18 C10 1.7809 -0.1806 -1.0538 C.3 1 noname 0.0154 19 C11 2.0405 4.9619 -2.4124 C.3 1 noname -0.0560 20 C12 -0.2035 1.9327 -0.4225 C.2 1 noname -0.0712 21 C13 3.6306 6.8932 -0.9013 C.2 1 noname 0.1757 22 C14 0.2719 -0.2883 -1.1453 C.2 1 noname -0.0283 23 C15 2.2139 -1.3644 -0.0388 C.3 1 noname -0.0347 24 C16 0.5179 7.3216 0.2426 C.3 1 noname -0.0593 25 C17 2.4817 -0.6793 -2.3858 C.3 1 noname -0.0537 26 C18 -0.5924 0.7206 -0.8046 C.2 1 noname -0.0573 27 C19 1.4703 -2.7287 -0.2153 C.3 1 noname 0.0111 28 C20 -0.3103 -1.5071 -1.3920 C.2 1 noname 0.0296 29 C21 2.8993 8.0328 -1.4439 C.3 1 noname 0.1179 30 C22 0.3998 -2.6739 -1.2419 C.2 1 noname 0.0959 31 C23 4.2740 6.2239 2.0728 C.2 1 noname 0.1441 32 C24 3.7625 7.4789 2.6613 C.3 1 noname 0.0309 33 C25 3.9448 8.7730 1.8567 C.3 1 noname -0.0560 34 C26 2.7446 10.2875 -2.2860 C.2 1 noname 0.1420 35 C27 2.2669 11.0397 -1.1054 C.3 1 noname 0.0308 36 C28 3.3454 12.0090 -0.6065 C.3 1 noname -0.0560 37 H1 2.0280 3.5779 0.8845 H 1 noname 0.0316 38 H2 0.9051 2.6169 -1.7447 H 1 noname 0.0368 39 H3 -0.1543 4.9923 -0.5134 H 1 noname 0.0274 40 H4 -0.0012 4.6006 1.2073 H 1 noname 0.0274 41 H5 4.4644 3.9587 -1.9881 H 1 noname 0.0300 42 H6 4.3998 3.4949 -0.3213 H 1 noname 0.0300 43 H7 1.5897 6.1774 1.6501 H 1 noname 0.0334 44 H8 4.3315 1.4897 -1.6419 H 1 noname 0.0619 45 H9 2.8028 5.4467 -3.0168 H 1 noname 0.0237 46 H10 1.1800 5.6125 -2.3578 H 1 noname 0.0237 47 H11 1.6971 4.1524 -3.0286 H 1 noname 0.0237 48 H12 -0.8918 2.5636 -0.0731 H 1 noname 0.0579 49 H13 2.0417 -1.0791 0.9927 H 1 noname 0.0280 50 H14 3.2796 -1.5885 -0.1323 H 1 noname 0.0280 51 H15 -0.3829 7.2475 0.8574 H 1 noname 0.0234 52 H16 0.2055 7.3030 -0.8044 H 1 noname 0.0234 53 H17 0.9815 8.2763 0.4752 H 1 noname 0.0234 54 H18 2.2718 -1.7388 -2.6296 H 1 noname 0.0240 55 H19 2.1617 -0.1110 -3.2676 H 1 noname 0.0240 56 H20 3.5820 -0.6476 -2.2691 H 1 noname 0.0240 57 H21 -1.5734 0.5439 -0.7665 H 1 noname 0.0622 58 H22 2.9855 1.3501 -3.4261 H 1 noname 0.2105 59 H23 1.0429 -3.0357 0.7392 H 1 noname 0.0350 60 H24 2.1636 -3.5579 -0.3559 H 1 noname 0.0350 61 H25 -1.2779 -1.5875 -1.5914 H 1 noname 0.0662 62 H26 1.9724 7.6856 -1.9006 H 1 noname 0.0657 63 H27 2.4584 8.5062 -0.5666 H 1 noname 0.0657 64 H28 2.7106 7.3567 2.9196 H 1 noname 0.0369 65 H29 4.3147 7.6303 3.5888 H 1 noname 0.0369 66 H30 3.5214 9.6093 2.4130 H 1 noname 0.0236 67 H31 3.4353 8.6794 0.8977 H 1 noname 0.0236 68 H32 5.0071 8.9494 1.6881 H 1 noname 0.0236 69 H33 1.3697 11.5993 -1.3697 H 1 noname 0.0369 70 H34 2.0978 10.3444 -0.2832 H 1 noname 0.0369 71 H35 2.9725 12.5516 0.2622 H 1 noname 0.0236 72 H36 3.5924 12.7164 -1.3982 H 1 noname 0.0236 73 H37 4.2378 11.4481 -0.3290 H 1 noname 0.0236 @BOND 1 13 1 1 2 12 2 1 3 2 31 1 4 17 3 1 5 3 58 1 6 4 21 2 7 5 29 1 8 5 34 1 9 6 30 2 10 7 31 2 11 8 34 2 12 9 10 1 13 9 12 1 14 9 15 1 15 9 19 1 16 10 11 1 17 10 14 1 18 10 37 1 19 11 13 1 20 11 20 1 21 11 38 1 22 12 16 1 23 12 21 1 24 13 17 1 25 13 18 1 26 14 16 1 27 14 39 1 28 14 40 1 29 15 17 1 30 15 41 1 31 15 42 1 32 16 24 1 33 16 43 1 34 17 44 1 35 18 22 1 36 18 23 1 37 18 25 1 38 19 45 1 39 19 46 1 40 19 47 1 41 20 26 2 42 20 48 1 43 21 29 1 44 22 26 1 45 22 28 2 46 23 27 1 47 23 49 1 48 23 50 1 49 24 51 1 50 24 52 1 51 24 53 1 52 25 54 1 53 25 55 1 54 25 56 1 55 26 57 1 56 27 30 1 57 27 59 1 58 27 60 1 59 28 30 1 60 28 61 1 61 29 62 1 62 29 63 1 63 31 32 1 64 32 33 1 65 32 64 1 66 32 65 1 67 33 66 1 68 33 67 1 69 33 68 1 70 34 35 1 71 35 36 1 72 35 69 1 73 35 70 1 74 36 71 1 75 36 72 1 76 36 73 1 @SUBSTRUCTURE 1 noname 1