@MOLECULE 91865051 53 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 10.3930 6.0220 -3.1675 Cl 1 noname -0.0858 2 O1 6.8808 -1.9065 0.5124 O.3 1 noname -0.2641 3 O2 3.7305 -0.1953 -0.2632 O.3 1 noname -0.1943 4 O3 5.8097 0.5099 0.3111 O.2 1 noname -0.2418 5 N1 0.0511 0.4456 -2.2214 N.2 1 noname -0.2510 6 C1 5.4428 -1.8772 0.2929 C.3 1 noname 0.1569 7 C2 4.7010 -2.4518 1.5269 C.3 1 noname -0.0167 8 C3 5.1300 -2.8695 -0.9285 C.3 1 noname -0.0255 9 C4 4.9846 -0.4490 0.1398 C.2 1 noname 0.1583 10 C5 4.9422 -1.6835 2.8539 C.3 1 noname -0.0621 11 C6 7.6121 -1.3882 -0.5489 C.2 1 noname -0.0034 12 C7 9.1085 -0.5120 -2.7351 C.2 1 noname -0.0643 13 C8 9.8210 0.1035 -3.8381 C.3 1 noname 0.0352 14 C9 9.0000 -1.3575 -0.4331 C.2 1 noname -0.0292 15 C10 7.0320 -0.8546 -1.7505 C.2 1 noname -0.0292 16 C11 9.7495 -0.8879 -1.5323 C.2 1 noname -0.0494 17 C12 7.7256 -0.4716 -2.8484 C.2 1 noname -0.0494 18 C13 9.9129 1.5666 -3.6327 C.2 1 noname -0.0504 19 C14 3.3080 1.1230 -0.5731 C.3 1 noname 0.0831 20 C15 1.8940 1.1221 -0.8754 C.2 1 noname -0.0085 21 C16 10.6007 2.3012 -4.6144 C.2 1 noname -0.0499 22 C17 9.3719 2.2556 -2.5089 C.2 1 noname -0.0499 23 C18 10.7515 3.6906 -4.4680 C.2 1 noname -0.0273 24 C19 9.5221 3.6307 -2.3667 C.2 1 noname -0.0273 25 C20 1.0231 1.8661 -0.0551 C.2 1 noname -0.0293 26 C21 10.2150 4.3535 -3.3488 C.2 1 noname -0.0174 27 C22 1.3866 0.4018 -1.9712 C.2 1 noname 0.0092 28 C23 -0.3518 1.8859 -0.3499 C.2 1 noname -0.0235 29 C24 -0.8204 1.1570 -1.4557 C.2 1 noname -0.0023 30 H1 3.6322 -2.4471 1.2859 H 1 noname 0.0299 31 H2 5.0163 -3.4802 1.6779 H 1 noname 0.0299 32 H3 4.0847 -2.7931 -1.1962 H 1 noname 0.0265 33 H4 5.4537 -3.8686 -0.6807 H 1 noname 0.0265 34 H5 5.6533 -2.7719 -1.8733 H 1 noname 0.0265 35 H6 4.3815 -2.1612 3.6574 H 1 noname 0.0231 36 H7 4.6091 -0.6516 2.7421 H 1 noname 0.0231 37 H8 6.0053 -1.6981 3.0942 H 1 noname 0.0231 38 H9 9.2936 -0.1001 -4.7701 H 1 noname 0.0365 39 H10 10.8497 -0.2472 -3.9208 H 1 noname 0.0365 40 H11 9.4725 -1.6601 0.4258 H 1 noname 0.0650 41 H12 6.0421 -0.7375 -1.9327 H 1 noname 0.0650 42 H13 10.7543 -0.7883 -1.4401 H 1 noname 0.0626 43 H14 7.1889 -0.1294 -3.6580 H 1 noname 0.0626 44 H15 3.4968 1.7750 0.2797 H 1 noname 0.0625 45 H16 3.8961 1.4266 -1.4392 H 1 noname 0.0625 46 H17 11.0010 1.8388 -5.4383 H 1 noname 0.0626 47 H18 8.8591 1.7791 -1.7631 H 1 noname 0.0626 48 H19 11.2557 4.2167 -5.1820 H 1 noname 0.0638 49 H20 9.1218 4.0848 -1.5438 H 1 noname 0.0638 50 H21 1.3748 2.3925 0.7476 H 1 noname 0.0627 51 H22 2.0002 -0.1520 -2.5804 H 1 noname 0.0842 52 H23 -0.9913 2.4261 0.2361 H 1 noname 0.0638 53 H24 -1.8134 1.1560 -1.6911 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