@MOLECULE 71587992 48 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.5403 3.1971 0.6180 Cl 1 noname -0.0821 2 O1 0.6198 1.2196 3.0909 O.2 1 noname -0.2893 3 O2 4.1497 -0.4676 2.2528 O.3 1 noname -0.2151 4 O3 2.5064 -0.3875 3.7909 O.2 1 noname -0.2535 5 N1 1.1316 -0.1837 -0.6600 N.3 1 noname 0.0453 6 N2 -2.7642 2.2999 -2.0592 N.3 1 noname -0.1208 7 N3 -4.2238 4.6945 -2.4471 N.3 1 noname -0.3009 8 C1 1.3185 -0.6753 -1.9682 C.3 1 noname -0.0155 9 C2 2.0994 0.3507 -2.7919 C.3 1 noname -0.0458 10 C3 2.8125 -0.8797 -2.2276 C.3 1 noname -0.0458 11 C4 0.0074 0.5609 -0.3903 C.2 1 noname 0.0008 12 C5 2.0746 -0.4669 0.2865 C.2 1 noname -0.0019 13 C6 -2.1085 3.3205 -2.8453 C.3 1 noname 0.0160 14 C7 -4.1949 2.0953 -2.2280 C.3 1 noname 0.0160 15 C8 -0.1929 1.0921 0.9426 C.2 1 noname -0.0365 16 C9 -2.0217 1.7285 -1.0503 C.2 1 noname 0.0209 17 C10 -0.9432 0.8478 -1.3981 C.2 1 noname -0.0403 18 C11 -5.0173 3.4064 -2.5690 C.3 1 noname 0.0114 19 C12 -2.7275 4.7032 -2.5089 C.3 1 noname 0.0114 20 C13 1.9134 0.0087 1.6175 C.2 1 noname 0.1010 21 C14 0.7731 0.7902 1.9271 C.2 1 noname 0.0942 22 C15 -2.2085 2.2197 0.2760 C.2 1 noname -0.0184 23 C16 -1.2940 1.9004 1.3121 C.2 1 noname 0.0149 24 C17 -4.7559 5.6849 -3.3817 C.3 1 noname -0.0045 25 C18 -6.2252 5.9579 -3.0537 C.3 1 noname -0.0524 26 C19 2.8562 -0.2877 2.5950 C.2 1 noname 0.1173 27 H1 0.4784 -0.7010 -2.6623 H 1 noname 0.0352 28 H2 1.8946 0.1979 -3.8515 H 1 noname 0.0273 29 H3 2.6352 1.2125 -2.3937 H 1 noname 0.0273 30 H4 2.9462 -1.6170 -3.0192 H 1 noname 0.0273 31 H5 3.4882 -0.7197 -1.3875 H 1 noname 0.0273 32 H6 2.8951 -1.0199 0.0388 H 1 noname 0.0635 33 H7 -4.6043 1.6329 -1.3299 H 1 noname 0.0448 34 H8 -4.3624 1.3806 -3.0338 H 1 noname 0.0448 35 H9 -2.2479 3.1081 -3.9053 H 1 noname 0.0448 36 H10 -1.0429 3.3689 -2.6207 H 1 noname 0.0448 37 H11 -0.8652 0.4458 -2.3324 H 1 noname 0.0646 38 H12 -2.3985 5.4372 -3.2445 H 1 noname 0.0444 39 H13 -2.3821 4.9935 -1.5167 H 1 noname 0.0444 40 H14 -5.8976 3.4599 -1.9286 H 1 noname 0.0444 41 H15 -5.3271 3.3409 -3.6120 H 1 noname 0.0444 42 H16 -1.4225 2.2340 2.2674 H 1 noname 0.0646 43 H17 -4.6757 5.3037 -4.3997 H 1 noname 0.0427 44 H18 -4.1861 6.6100 -3.2941 H 1 noname 0.0427 45 H19 -6.6219 6.6963 -3.7504 H 1 noname 0.0243 46 H20 -6.7950 5.0328 -3.1412 H 1 noname 0.0243 47 H21 -6.3054 6.3391 -2.0356 H 1 noname 0.0243 48 H22 4.7158 -1.0717 2.7772 H 1 noname 0.2216 @BOND 1 1 22 1 2 2 21 2 3 3 26 1 4 3 48 1 5 4 26 2 6 5 8 1 7 5 11 1 8 5 12 1 9 6 13 1 10 6 14 1 11 6 16 1 12 7 18 1 13 7 19 1 14 7 24 1 15 8 9 1 16 8 10 1 17 8 27 1 18 9 10 1 19 9 28 1 20 9 29 1 21 10 30 1 22 10 31 1 23 11 15 1 24 11 17 2 25 12 20 2 26 12 32 1 27 13 19 1 28 13 35 1 29 13 36 1 30 14 18 1 31 14 33 1 32 14 34 1 33 15 21 1 34 15 23 2 35 16 17 1 36 16 22 2 37 17 37 1 38 18 40 1 39 18 41 1 40 19 38 1 41 19 39 1 42 20 21 1 43 20 26 1 44 22 23 1 45 23 42 1 46 24 25 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 25 47 1 @SUBSTRUCTURE 1 noname 1