@MOLECULE 71314745 59 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.9276 2.9589 -3.2080 Cl 1 noname -0.1262 2 O1 -0.0908 -1.7466 -4.4414 O.3 1 noname -0.2016 3 O2 -0.2986 -3.8879 -5.1599 O.2 1 noname -0.2536 4 O3 5.4290 -2.4770 1.9163 O.2 1 noname -0.3012 5 C1 1.9332 0.6062 -5.5468 C.3 1 noname -0.0316 6 C2 0.7429 -0.2376 -6.1194 C.3 1 noname -0.0075 7 C3 1.5665 0.4566 -4.0180 C.3 1 noname -0.0265 8 C4 0.0085 0.6683 -3.8714 C.3 1 noname 0.0009 9 C5 -0.3372 -0.4184 -4.9773 C.3 1 noname 0.0872 10 C6 1.0841 1.1062 -6.7650 C.3 1 noname -0.0438 11 C7 2.4641 0.8137 -2.7684 C.3 1 noname -0.0297 12 C8 1.8541 0.0676 -1.4860 C.3 1 noname -0.0287 13 C9 -0.5619 0.3270 -2.4321 C.3 1 noname -0.0445 14 C10 -1.7916 -0.6395 -5.4658 C.3 1 noname -0.0131 15 C11 0.3992 0.5975 -1.2477 C.3 1 noname -0.0487 16 C12 3.9576 0.3631 -3.0211 C.3 1 noname -0.0206 17 C13 -0.5176 2.1490 -4.0658 C.3 1 noname -0.0566 18 C14 2.8042 0.0368 -0.1943 C.3 1 noname -0.0076 19 C15 -1.9042 -2.1619 -5.7488 C.3 1 noname 0.0365 20 C16 4.8116 0.2330 -1.7620 C.3 1 noname -0.0267 21 C17 4.1944 -0.3236 -0.5870 C.2 1 noname -0.0339 22 C18 -0.7343 -2.7182 -5.0792 C.2 1 noname 0.1421 23 C19 2.2638 -0.9568 0.9109 C.3 1 noname -0.0366 24 C20 4.7818 1.3343 -3.8987 C.3 1 noname 0.0257 25 C21 2.8414 1.4352 0.4962 C.3 1 noname -0.0556 26 C22 5.0298 -1.1135 0.1518 C.2 1 noname 0.0228 27 C23 3.3097 -1.4680 1.9523 C.3 1 noname 0.0110 28 C24 4.6300 -1.7082 1.3289 C.2 1 noname 0.0936 29 H1 2.8987 0.1923 -5.8632 H 1 noname 0.0310 30 H2 1.0553 -1.1193 -6.6878 H 1 noname 0.0335 31 H3 1.8127 -0.6128 -3.9288 H 1 noname 0.0315 32 H4 0.3258 1.8626 -6.6628 H 1 noname 0.0273 33 H5 1.5529 1.0277 -7.7539 H 1 noname 0.0273 34 H6 2.4151 1.8935 -2.5896 H 1 noname 0.0312 35 H7 1.7241 -0.9882 -1.7618 H 1 noname 0.0314 36 H8 -1.5071 0.8364 -2.1907 H 1 noname 0.0273 37 H9 -0.8383 -0.7156 -2.3931 H 1 noname 0.0273 38 H10 -2.5021 -0.3533 -4.6841 H 1 noname 0.0302 39 H11 -2.0033 -0.0613 -6.3646 H 1 noname 0.0302 40 H12 -0.0447 0.1089 -0.3792 H 1 noname 0.0270 41 H13 0.4302 1.6702 -1.0427 H 1 noname 0.0270 42 H14 3.9857 -0.6329 -3.4816 H 1 noname 0.0321 43 H15 -1.6057 2.1595 -4.0161 H 1 noname 0.0237 44 H16 -0.2643 2.6872 -4.9569 H 1 noname 0.0237 45 H17 -0.1592 2.7297 -3.2158 H 1 noname 0.0237 46 H18 -2.8091 -2.5521 -5.2831 H 1 noname 0.0373 47 H19 -1.8806 -2.4388 -6.8028 H 1 noname 0.0373 48 H20 5.2496 1.2010 -1.5185 H 1 noname 0.0316 49 H21 5.7074 -0.3466 -1.9850 H 1 noname 0.0316 50 H22 1.4251 -0.4973 1.4338 H 1 noname 0.0280 51 H23 1.9408 -1.8446 0.3672 H 1 noname 0.0280 52 H24 4.3317 1.3998 -4.8893 H 1 noname 0.0438 53 H25 5.7855 0.9233 -4.0066 H 1 noname 0.0438 54 H26 3.4916 1.3918 1.3700 H 1 noname 0.0239 55 H27 1.8343 1.7143 0.8061 H 1 noname 0.0239 56 H28 3.2243 2.1766 -0.2051 H 1 noname 0.0239 57 H29 5.9715 -1.2696 -0.1303 H 1 noname 0.0659 58 H30 2.9490 -2.3909 2.4064 H 1 noname 0.0350 59 H31 3.4626 -0.7537 2.7613 H 1 noname 0.0350 @BOND 1 1 24 1 2 9 2 1 3 2 22 1 4 3 22 2 5 4 28 2 6 5 6 1 7 5 7 1 8 5 10 1 9 5 29 1 10 6 9 1 11 6 10 1 12 6 30 1 13 7 8 1 14 7 11 1 15 7 31 1 16 8 9 1 17 8 13 1 18 8 17 1 19 9 14 1 20 10 32 1 21 10 33 1 22 11 12 1 23 11 16 1 24 11 34 1 25 12 15 1 26 12 18 1 27 12 35 1 28 13 15 1 29 13 36 1 30 13 37 1 31 14 19 1 32 14 38 1 33 14 39 1 34 15 40 1 35 15 41 1 36 16 20 1 37 16 24 1 38 16 42 1 39 17 43 1 40 17 44 1 41 17 45 1 42 18 21 1 43 18 23 1 44 18 25 1 45 19 22 1 46 19 46 1 47 19 47 1 48 20 21 1 49 20 48 1 50 20 49 1 51 21 26 2 52 23 27 1 53 23 50 1 54 23 51 1 55 24 52 1 56 24 53 1 57 25 54 1 58 25 55 1 59 25 56 1 60 26 28 1 61 26 57 1 62 27 28 1 63 27 58 1 64 27 59 1 @SUBSTRUCTURE 1 noname 1