@MOLECULE 71315566 41 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.0106 -1.8505 3.5607 Cl 1 noname -0.1237 2 O1 -0.0867 -2.9967 6.5580 O.3 1 noname -0.2662 3 O2 -0.5197 -7.1115 7.5442 O.2 1 noname -0.2946 4 O3 0.5535 -3.4044 3.0265 O.3 1 noname -0.3893 5 C1 1.5294 -6.0297 7.1418 C.3 1 noname 0.0149 6 C2 1.7594 -6.6947 5.7549 C.3 1 noname -0.0206 7 C3 -0.5535 -4.8952 8.1645 C.2 1 noname 0.0076 8 C4 0.1072 -6.0204 7.5638 C.2 1 noname 0.1056 9 C5 3.0165 -6.3774 5.0220 C.2 1 noname -0.0547 10 C6 -0.6704 -3.5547 7.6556 C.2 1 noname 0.0364 11 C7 -0.2183 -3.6069 5.2734 C.3 1 noname 0.0805 12 C8 0.3641 -2.6509 4.2155 C.3 1 noname 0.0914 13 C9 -1.1574 -5.1679 9.4226 C.2 1 noname -0.0125 14 C10 -1.3752 -2.5737 8.3998 C.2 1 noname -0.0193 15 C11 3.6257 -7.3584 4.1802 C.2 1 noname -0.0571 16 C12 3.5744 -5.0740 5.0579 C.2 1 noname -0.0571 17 C13 1.6475 -1.9033 4.6893 C.3 1 noname 0.0507 18 C14 -1.8428 -4.1810 10.1498 C.2 1 noname -0.0608 19 C15 -1.9529 -2.8776 9.6437 C.2 1 noname -0.0342 20 C16 4.6794 -6.9911 3.3190 C.2 1 noname -0.0605 21 C17 4.6109 -4.7219 4.1884 C.2 1 noname -0.0605 22 C18 5.1160 -5.6564 3.2737 C.2 1 noname -0.0616 23 H1 1.9094 -5.0083 7.1226 H 1 noname 0.0353 24 H2 2.1147 -6.6318 7.8369 H 1 noname 0.0353 25 H3 0.9031 -6.4962 5.1103 H 1 noname 0.0320 26 H4 1.6897 -7.7778 5.8552 H 1 noname 0.0320 27 H5 -1.2727 -3.7842 5.0617 H 1 noname 0.0599 28 H6 0.3188 -4.5552 5.2950 H 1 noname 0.0599 29 H7 -0.3699 -1.8792 4.0013 H 1 noname 0.0637 30 H8 -1.0993 -6.1046 9.8397 H 1 noname 0.0631 31 H9 -1.4533 -1.6088 8.0512 H 1 noname 0.0650 32 H10 3.2726 -8.3165 4.1554 H 1 noname 0.0625 33 H11 3.2297 -4.3465 5.7032 H 1 noname 0.0625 34 H12 1.3865 -0.8891 4.9915 H 1 noname 0.0462 35 H13 2.0202 -2.4438 5.5594 H 1 noname 0.0462 36 H14 -2.2643 -4.4171 11.0519 H 1 noname 0.0622 37 H15 -2.4500 -2.1527 10.1757 H 1 noname 0.0623 38 H16 5.0900 -7.6787 2.6857 H 1 noname 0.0622 39 H17 5.0060 -3.7709 4.2531 H 1 noname 0.0622 40 H18 5.8272 -5.3589 2.5839 H 1 noname 0.0622 41 H19 -0.3072 -3.7655 2.7280 H 1 noname 0.2105 @BOND 1 1 17 1 2 2 10 1 3 2 11 1 4 3 8 2 5 4 12 1 6 4 41 1 7 5 6 1 8 5 8 1 9 5 23 1 10 5 24 1 11 6 9 1 12 6 25 1 13 6 26 1 14 7 8 1 15 7 10 1 16 7 13 2 17 9 15 2 18 9 16 1 19 10 14 2 20 11 12 1 21 11 27 1 22 11 28 1 23 12 17 1 24 12 29 1 25 13 18 1 26 13 30 1 27 14 19 1 28 14 31 1 29 15 20 1 30 15 32 1 31 16 21 2 32 16 33 1 33 17 34 1 34 17 35 1 35 18 19 2 36 18 36 1 37 19 37 1 38 20 22 2 39 20 38 1 40 21 22 1 41 21 39 1 42 22 40 1 @SUBSTRUCTURE 1 noname 1