@MOLECULE 59235375 54 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.0363 2.8592 0.3674 Cl 1 noname -0.0799 2 O1 1.1100 -1.3091 -3.6709 O.3 1 noname -0.3621 3 O2 4.3030 -0.3016 -2.2192 O.3 1 noname -0.3871 4 O3 4.4646 -3.1423 -2.0510 O.3 1 noname -0.3874 5 O4 2.4002 -4.4145 -3.9214 O.3 1 noname -0.3874 6 O5 0.4712 -2.6039 -0.6982 O.3 1 noname -0.3934 7 O6 0.0282 4.3068 -3.3561 O.3 1 noname -0.3835 8 O7 -5.6911 2.5407 -5.3987 O.3 1 noname -0.2753 9 C1 3.4312 -2.4986 -2.7985 C.3 1 noname 0.1113 10 C2 3.1360 -1.1133 -2.1570 C.3 1 noname 0.1129 11 C3 2.1941 -3.4432 -2.9127 C.3 1 noname 0.1110 12 C4 1.9363 -0.4146 -2.8741 C.3 1 noname 0.1117 13 C5 0.8504 -2.6561 -3.1870 C.3 1 noname 0.1101 14 C6 1.0728 0.4721 -2.0015 C.2 1 noname -0.0340 15 C7 -0.1425 -2.6401 -1.9919 C.3 1 noname 0.0721 16 C8 0.5478 1.6504 -2.5758 C.2 1 noname -0.0235 17 C9 0.6927 0.1824 -0.6641 C.2 1 noname -0.0367 18 C10 -0.3572 2.4788 -1.8353 C.2 1 noname -0.0032 19 C11 -0.9225 3.6696 -2.4945 C.3 1 noname 0.1056 20 C12 -0.3569 0.8568 -0.0304 C.2 1 noname -0.0202 21 C13 -0.8551 2.0583 -0.5589 C.2 1 noname 0.0020 22 C14 -2.1714 3.3341 -3.2411 C.2 1 noname -0.0517 23 C15 -2.8693 4.3932 -3.8633 C.2 1 noname -0.0381 24 C16 -2.6962 2.0088 -3.3583 C.2 1 noname -0.0381 25 C17 -4.0407 4.1297 -4.5952 C.2 1 noname -0.0266 26 C18 -3.8564 1.7472 -4.0813 C.2 1 noname -0.0266 27 C19 -4.5521 2.8109 -4.6940 C.2 1 noname 0.0007 28 C20 -6.8333 2.6231 -4.5323 C.3 1 noname 0.0505 29 C21 -8.1023 2.3190 -5.3310 C.3 1 noname -0.0410 30 H1 3.8085 -2.3117 -3.8067 H 1 noname 0.0657 31 H2 2.9662 -1.2362 -1.0944 H 1 noname 0.0659 32 H3 2.1679 -4.0583 -2.0020 H 1 noname 0.0657 33 H4 2.3848 0.2203 -3.6409 H 1 noname 0.0683 34 H5 0.2745 -3.1781 -3.9696 H 1 noname 0.0656 35 H6 -0.8029 -3.5048 -2.0567 H 1 noname 0.0591 36 H7 -0.7844 -1.7669 -2.1078 H 1 noname 0.0591 37 H8 0.7621 1.8670 -3.5480 H 1 noname 0.0631 38 H9 4.1157 0.5712 -1.8146 H 1 noname 0.2107 39 H10 4.6582 -4.0172 -2.4478 H 1 noname 0.2106 40 H11 2.5385 -3.9671 -4.7823 H 1 noname 0.2106 41 H12 1.1932 -0.5164 -0.1075 H 1 noname 0.0627 42 H13 -1.1526 4.4183 -1.7292 H 1 noname 0.0704 43 H14 -0.7428 0.5120 0.8437 H 1 noname 0.0638 44 H15 -0.2236 -2.5960 -0.0072 H 1 noname 0.2101 45 H16 0.8072 4.5876 -2.8320 H 1 noname 0.2114 46 H17 -2.5303 5.3635 -3.7919 H 1 noname 0.0627 47 H18 -2.2649 1.1858 -2.9280 H 1 noname 0.0627 48 H19 -4.5333 4.9027 -5.0535 H 1 noname 0.0650 49 H20 -4.1877 0.7764 -4.1396 H 1 noname 0.0650 50 H21 -6.8996 3.6271 -4.1131 H 1 noname 0.0568 51 H22 -6.7298 1.8984 -3.7248 H 1 noname 0.0568 52 H23 -8.9693 2.3816 -4.6733 H 1 noname 0.0254 53 H24 -8.2058 3.0438 -6.1385 H 1 noname 0.0254 54 H25 -8.0360 1.3151 -5.7502 H 1 noname 0.0254 @BOND 1 1 21 1 2 2 12 1 3 2 13 1 4 10 3 1 5 3 38 1 6 9 4 1 7 4 39 1 8 11 5 1 9 5 40 1 10 6 15 1 11 6 44 1 12 7 19 1 13 7 45 1 14 8 27 1 15 8 28 1 16 9 10 1 17 9 11 1 18 9 30 1 19 10 12 1 20 10 31 1 21 11 13 1 22 11 32 1 23 12 14 1 24 12 33 1 25 13 15 1 26 13 34 1 27 14 16 2 28 14 17 1 29 15 35 1 30 15 36 1 31 16 18 1 32 16 37 1 33 17 20 2 34 17 41 1 35 18 19 1 36 18 21 2 37 19 22 1 38 19 42 1 39 20 21 1 40 20 43 1 41 22 23 2 42 22 24 1 43 23 25 1 44 23 46 1 45 24 26 2 46 24 47 1 47 25 27 2 48 25 48 1 49 26 27 1 50 26 49 1 51 28 29 1 52 28 50 1 53 28 51 1 54 29 52 1 55 29 53 1 56 29 54 1 @SUBSTRUCTURE 1 noname 1