@MOLECULE 59107184 55 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.6559 -6.0623 -3.4331 Cl 1 noname -0.0820 2 O1 -7.0462 -0.5579 -1.6241 O.3 1 noname -0.3709 3 O2 -5.9478 1.1900 -4.1701 O.3 1 noname -0.3902 4 O3 -3.4715 -4.1113 -0.6012 O.3 1 noname -0.3865 5 O4 -0.7078 -3.7160 -0.3420 O.3 1 noname -0.2718 6 O5 -3.4000 7.4561 -5.3711 O.3 1 noname -0.2188 7 O6 -3.2000 6.7622 -3.2378 O.2 1 noname -0.2558 8 C1 -5.1035 0.5778 -2.0181 C.3 1 noname 0.0173 9 C2 -6.1621 1.3407 -2.7745 C.3 1 noname 0.0831 10 C3 -5.7052 -0.8341 -2.0274 C.3 1 noname 0.0813 11 C4 -3.8006 0.5822 -2.8201 C.3 1 noname -0.0416 12 C5 -7.4345 0.6004 -2.3725 C.3 1 noname 0.0739 13 C6 -3.3367 2.0248 -3.0314 C.3 1 noname -0.0346 14 C7 -4.9691 -1.6952 -1.1535 C.2 1 noname -0.0563 15 C8 -3.6935 -1.9658 -1.4303 C.2 1 noname -0.0559 16 C9 -2.1189 2.0290 -3.7810 C.2 1 noname -0.0883 17 C10 -2.9129 -2.8057 -0.5966 C.3 1 noname 0.0961 18 C11 -1.5290 3.1816 -4.0849 C.2 1 noname -0.0881 19 C12 -1.5139 -2.8531 -1.1673 C.3 1 noname 0.0830 20 C13 -2.1124 4.4167 -3.6619 C.3 1 noname -0.0257 21 C14 -2.4356 5.2741 -4.8872 C.3 1 noname 0.0369 22 C15 0.5557 -3.7875 -0.8292 C.2 1 noname 0.0097 23 C16 -3.0313 6.5352 -4.4554 C.2 1 noname 0.1349 24 C17 0.8933 -4.8216 -1.7837 C.2 1 noname 0.0023 25 C18 1.5513 -2.8507 -0.3550 C.2 1 noname -0.0272 26 C19 2.2225 -4.8869 -2.3032 C.2 1 noname -0.0037 27 C20 2.8796 -2.9181 -0.8760 C.2 1 noname -0.0420 28 C21 3.1728 -3.9293 -1.8388 C.2 1 noname -0.0389 29 H1 -5.0483 0.9193 -0.9844 H 1 noname 0.0360 30 H2 -6.1841 2.4050 -2.5402 H 1 noname 0.0628 31 H3 -5.7088 -1.3193 -3.0140 H 1 noname 0.0652 32 H4 -3.9679 0.1090 -3.7877 H 1 noname 0.0274 33 H5 -3.0355 0.0309 -2.2735 H 1 noname 0.0274 34 H6 -8.0493 1.2478 -1.7471 H 1 noname 0.0594 35 H7 -7.9749 0.3340 -3.2808 H 1 noname 0.0594 36 H8 -4.1017 2.5761 -3.5781 H 1 noname 0.0310 37 H9 -3.1693 2.4981 -2.0639 H 1 noname 0.0310 38 H10 -5.4018 -2.0853 -0.3530 H 1 noname 0.0600 39 H11 -6.6357 1.6857 -4.6616 H 1 noname 0.2105 40 H12 -3.2808 -1.5703 -2.2386 H 1 noname 0.0601 41 H13 -1.7150 1.1739 -4.0739 H 1 noname 0.0572 42 H14 -2.8711 -2.3949 0.4130 H 1 noname 0.0670 43 H15 -0.6859 3.1845 -4.6039 H 1 noname 0.0572 44 H16 -1.5487 -3.2495 -2.1821 H 1 noname 0.0602 45 H17 -1.0608 -1.8621 -1.1958 H 1 noname 0.0602 46 H18 -3.0291 4.2147 -3.1079 H 1 noname 0.0315 47 H19 -1.4103 4.9495 -3.0206 H 1 noname 0.0315 48 H20 -2.9365 -4.6976 -0.0264 H 1 noname 0.2110 49 H21 -3.1378 4.7414 -5.5285 H 1 noname 0.0375 50 H22 -1.5189 5.4762 -5.4413 H 1 noname 0.0375 51 H23 0.1895 -5.4968 -2.0824 H 1 noname 0.0665 52 H24 1.3071 -2.1493 0.3442 H 1 noname 0.0650 53 H25 3.5978 -2.2622 -0.5686 H 1 noname 0.0624 54 H26 4.1188 -3.9701 -2.2181 H 1 noname 0.0638 55 H27 -4.1502 8.0587 -5.1854 H 1 noname 0.2213 @BOND 1 1 26 1 2 2 10 1 3 2 12 1 4 9 3 1 5 3 39 1 6 17 4 1 7 4 48 1 8 5 19 1 9 5 22 1 10 6 23 1 11 6 55 1 12 7 23 2 13 8 9 1 14 8 10 1 15 8 11 1 16 8 29 1 17 9 12 1 18 9 30 1 19 10 14 1 20 10 31 1 21 11 13 1 22 11 32 1 23 11 33 1 24 12 34 1 25 12 35 1 26 13 16 1 27 13 36 1 28 13 37 1 29 14 15 2 30 14 38 1 31 15 17 1 32 15 40 1 33 16 18 2 34 16 41 1 35 17 19 1 36 17 42 1 37 18 20 1 38 18 43 1 39 19 44 1 40 19 45 1 41 20 21 1 42 20 46 1 43 20 47 1 44 21 23 1 45 21 49 1 46 21 50 1 47 22 24 2 48 22 25 1 49 24 26 1 50 24 51 1 51 25 27 2 52 25 52 1 53 26 28 2 54 27 28 1 55 27 53 1 56 28 54 1 @SUBSTRUCTURE 1 noname 1