@MOLECULE 91864986 53 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.7410 0.5766 10.3333 Cl 1 noname -0.0858 2 O1 6.6295 -1.7139 1.5138 O.3 1 noname -0.2641 3 O2 3.6145 0.0037 0.3919 O.3 1 noname -0.1943 4 O3 5.8077 0.1717 -0.1207 O.2 1 noname -0.2418 5 N1 -0.2803 0.5510 -1.1150 N.2 1 noname -0.2510 6 C1 5.2045 -1.7167 1.2288 C.3 1 noname 0.1569 7 C2 4.7533 -2.9036 0.3150 C.3 1 noname -0.0167 8 C3 4.4864 -1.9910 2.6297 C.3 1 noname -0.0255 9 C4 4.8823 -0.4607 0.4472 C.2 1 noname 0.1583 10 C5 5.3332 -3.0417 -1.1022 C.3 1 noname -0.0621 11 C6 7.1965 -0.6597 2.2170 C.2 1 noname -0.0034 12 C7 8.3775 1.4298 3.6730 C.2 1 noname -0.0643 13 C8 8.8916 2.3907 4.6213 C.3 1 noname 0.0352 14 C9 8.5942 -0.6693 2.4246 C.2 1 noname -0.0292 15 C10 6.4356 0.4158 2.7440 C.2 1 noname -0.0292 16 C11 9.1871 0.3841 3.1495 C.2 1 noname -0.0494 17 C12 6.9830 1.4307 3.5014 C.2 1 noname -0.0494 18 C13 8.7342 1.8788 6.0069 C.2 1 noname -0.0504 19 C14 3.2600 1.2455 -0.2303 C.3 1 noname 0.0831 20 C15 1.8145 1.3473 -0.2794 C.2 1 noname -0.0085 21 C16 9.1654 2.7707 7.0080 C.2 1 noname -0.0499 22 C17 8.2487 0.5846 6.3918 C.2 1 noname -0.0499 23 C18 9.1719 2.3623 8.3512 C.2 1 noname -0.0273 24 C19 8.2574 0.1831 7.7347 C.2 1 noname -0.0273 25 C20 1.1698 2.3995 0.3948 C.2 1 noname -0.0293 26 C21 8.7258 1.0727 8.7179 C.2 1 noname -0.0174 27 C22 1.0617 0.4144 -1.0280 C.2 1 noname 0.0092 28 C23 -0.2201 2.5111 0.2777 C.2 1 noname -0.0235 29 C24 -0.9245 1.5662 -0.4924 C.2 1 noname -0.0023 30 H1 3.6726 -2.8596 0.1827 H 1 noname 0.0299 31 H2 4.9786 -3.8505 0.7954 H 1 noname 0.0299 32 H3 3.4062 -1.8491 2.5884 H 1 noname 0.0265 33 H4 4.6811 -3.0286 2.9716 H 1 noname 0.0265 34 H5 4.8113 -1.3510 3.4536 H 1 noname 0.0265 35 H6 4.9060 -3.9203 -1.5856 H 1 noname 0.0231 36 H7 5.0886 -2.1525 -1.6832 H 1 noname 0.0231 37 H8 6.4162 -3.1502 -1.0427 H 1 noname 0.0231 38 H9 8.3489 3.3302 4.5172 H 1 noname 0.0365 39 H10 9.9587 2.5741 4.4952 H 1 noname 0.0365 40 H11 9.1601 -1.4541 2.0580 H 1 noname 0.0650 41 H12 5.4282 0.4695 2.6204 H 1 noname 0.0650 42 H13 10.1932 0.3219 3.3455 H 1 noname 0.0626 43 H14 6.3290 2.0738 3.9864 H 1 noname 0.0626 44 H15 3.6607 1.2716 -1.2436 H 1 noname 0.0625 45 H16 3.6969 2.0545 0.3551 H 1 noname 0.0625 46 H17 9.4986 3.7188 6.7745 H 1 noname 0.0626 47 H18 7.8961 -0.1165 5.7271 H 1 noname 0.0626 48 H19 9.5155 3.0199 9.0487 H 1 noname 0.0638 49 H20 7.9280 -0.7607 7.9764 H 1 noname 0.0638 50 H21 1.6853 3.0925 0.9585 H 1 noname 0.0627 51 H22 1.5061 -0.3690 -1.5167 H 1 noname 0.0842 52 H23 -0.7088 3.2753 0.7425 H 1 noname 0.0638 53 H24 -1.9308 1.6399 -0.5873 H 1 noname 0.0839 @BOND 1 1 26 1 2 6 2 1 3 2 11 1 4 3 9 1 5 3 19 1 6 4 9 2 7 5 27 1 8 5 29 2 9 6 7 1 10 6 8 1 11 6 9 1 12 7 10 1 13 7 30 1 14 7 31 1 15 8 32 1 16 8 33 1 17 8 34 1 18 10 35 1 19 10 36 1 20 10 37 1 21 11 14 2 22 11 15 1 23 12 13 1 24 12 16 2 25 12 17 1 26 13 18 1 27 13 38 1 28 13 39 1 29 14 16 1 30 14 40 1 31 15 17 2 32 15 41 1 33 16 42 1 34 17 43 1 35 18 21 2 36 18 22 1 37 19 20 1 38 19 44 1 39 19 45 1 40 20 25 1 41 20 27 2 42 21 23 1 43 21 46 1 44 22 24 2 45 22 47 1 46 23 26 2 47 23 48 1 48 24 26 1 49 24 49 1 50 25 28 2 51 25 50 1 52 27 51 1 53 28 29 1 54 28 52 1 55 29 53 1 @SUBSTRUCTURE 1 noname 1