@MOLECULE 118796501 45 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.2794 3.0894 -1.1519 Cl 1 noname -0.0700 2 O1 0.5295 0.0951 1.8278 O.3 1 noname -0.2781 3 O2 1.5425 1.9716 -3.2202 O.3 1 noname -0.2715 4 O3 -9.2992 -1.4703 1.4715 O.3 1 noname -0.2771 5 N1 -3.4205 -1.1156 0.2280 N.3 1 noname -0.3123 6 C1 -1.0419 -0.8710 -0.2742 C.3 1 noname 0.0263 7 C2 -2.3545 -0.1386 0.0115 C.3 1 noname -0.0003 8 C3 0.0226 0.1046 -0.4904 C.2 1 noname -0.0149 9 C4 -4.6748 -0.4158 0.5010 C.3 1 noname 0.0207 10 C5 0.7791 0.5574 0.5842 C.2 1 noname -0.0079 11 C6 -5.7393 -1.3913 0.7172 C.2 1 noname -0.0392 12 C7 0.2795 0.5806 -1.7708 C.2 1 noname -0.0153 13 C8 1.2930 1.5094 -1.9767 C.2 1 noname 0.0162 14 C9 1.7925 1.4862 0.3784 C.2 1 noname 0.0085 15 C10 -7.0311 -0.9602 0.9954 C.2 1 noname -0.0226 16 C11 2.0495 1.9622 -0.9021 C.2 1 noname 0.0147 17 C12 -5.4609 -2.7513 0.6447 C.2 1 noname -0.0642 18 C13 -8.0445 -1.8890 1.2013 C.2 1 noname 0.0018 19 C14 -6.4743 -3.6800 0.8506 C.2 1 noname -0.0498 20 C15 -7.7661 -3.2489 1.1289 C.2 1 noname -0.0305 21 C16 1.3152 -1.0629 2.0688 C.3 1 noname 0.0423 22 C17 0.7568 3.1297 -3.4613 C.3 1 noname 0.0424 23 C18 -9.4613 -1.3364 2.8759 C.3 1 noname 0.0423 24 H1 -1.1564 -1.4874 -1.1658 H 1 noname 0.0330 25 H2 -0.7870 -1.5046 0.5754 H 1 noname 0.0330 26 H3 -2.6094 0.4949 -0.8380 H 1 noname 0.0431 27 H4 -2.2401 0.4778 0.9031 H 1 noname 0.0431 28 H5 -3.1815 -1.7096 1.0245 H 1 noname 0.1225 29 H6 -4.9297 0.2178 -0.3486 H 1 noname 0.0478 30 H7 -4.5603 0.2007 1.3926 H 1 noname 0.0478 31 H8 -0.2756 0.2483 -2.5594 H 1 noname 0.0654 32 H9 2.3477 1.8185 1.1669 H 1 noname 0.0666 33 H10 -7.2354 0.0377 1.0486 H 1 noname 0.0653 34 H11 -4.5129 -3.0676 0.4406 H 1 noname 0.0626 35 H12 -6.2700 -4.6780 0.7975 H 1 noname 0.0623 36 H13 -8.5098 -3.9305 1.2799 H 1 noname 0.0650 37 H14 1.1137 -1.4361 3.0729 H 1 noname 0.0535 38 H15 1.0632 -1.8315 1.3382 H 1 noname 0.0535 39 H16 2.3718 -0.8100 1.9804 H 1 noname 0.0535 40 H17 0.9583 3.5029 -4.4654 H 1 noname 0.0535 41 H18 -0.2997 2.8768 -3.3729 H 1 noname 0.0535 42 H19 1.0088 3.8982 -2.7306 H 1 noname 0.0535 43 H20 -10.4743 -0.9983 3.0941 H 1 noname 0.0535 44 H21 -9.2887 -2.3001 3.3551 H 1 noname 0.0535 45 H22 -8.7453 -0.6080 3.2565 H 1 noname 0.0535 @BOND 1 1 16 1 2 2 10 1 3 2 21 1 4 3 13 1 5 3 22 1 6 4 18 1 7 4 23 1 8 5 7 1 9 5 9 1 10 5 28 1 11 6 7 1 12 6 8 1 13 6 24 1 14 6 25 1 15 7 26 1 16 7 27 1 17 8 10 1 18 8 12 2 19 9 11 1 20 9 29 1 21 9 30 1 22 10 14 2 23 11 15 2 24 11 17 1 25 12 13 1 26 12 31 1 27 13 16 2 28 14 16 1 29 14 32 1 30 15 18 1 31 15 33 1 32 17 19 2 33 17 34 1 34 18 20 2 35 19 20 1 36 19 35 1 37 20 36 1 38 21 37 1 39 21 38 1 40 21 39 1 41 22 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 23 45 1 @SUBSTRUCTURE 1 noname 1