@MOLECULE 68470595 41 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.8638 0.7090 -4.9187 Cl 1 noname -0.0731 2 Cl2 6.9268 1.9013 -2.9718 Cl 1 noname -0.0746 3 O1 -0.4689 3.3336 -0.8832 O.3 1 noname -0.3841 4 N1 0.5570 0.1051 1.7762 N.3 1 noname -0.3000 5 C1 -0.1223 0.9991 0.7932 C.3 1 noname 0.0153 6 C2 0.6598 -1.1929 1.0693 C.3 1 noname 0.0103 7 C3 0.8761 1.4082 -0.3451 C.3 1 noname 0.0047 8 C4 1.6163 0.1841 -0.9769 C.3 1 noname 0.0189 9 C5 1.7887 -1.0589 -0.0325 C.3 1 noname -0.0302 10 C6 -1.3015 0.1127 0.3288 C.3 1 noname -0.0357 11 C7 -0.8078 -1.3281 0.5915 C.3 1 noname -0.0360 12 C8 0.1203 2.1668 -1.4379 C.3 1 noname 0.0512 13 C9 2.9244 0.6071 -1.4683 C.2 1 noname -0.0436 14 C10 -0.2882 -0.0499 2.9591 C.3 1 noname -0.0127 15 C11 3.2379 0.4712 -2.8156 C.2 1 noname -0.0203 16 C12 3.8563 1.1457 -0.5888 C.2 1 noname -0.0506 17 C13 4.4833 0.8739 -3.2835 C.2 1 noname 0.0173 18 C14 5.1018 1.5484 -1.0566 C.2 1 noname -0.0201 19 C15 -1.1703 4.0376 -1.8975 C.3 1 noname 0.0356 20 C16 5.4153 1.4125 -2.4040 C.2 1 noname 0.0112 21 H1 -0.5182 1.8743 1.3261 H 1 noname 0.0471 22 H2 0.9297 -2.0316 1.7109 H 1 noname 0.0467 23 H3 1.6393 2.0553 0.0870 H 1 noname 0.0348 24 H4 0.9810 -0.1538 -1.7956 H 1 noname 0.0357 25 H5 1.8213 -1.9688 -0.6318 H 1 noname 0.0289 26 H6 2.7299 -0.9553 0.5075 H 1 noname 0.0289 27 H7 -2.1749 0.3162 0.9484 H 1 noname 0.0283 28 H8 -1.5060 0.3107 -0.7234 H 1 noname 0.0283 29 H9 -1.4073 -1.7790 1.3824 H 1 noname 0.0283 30 H10 -0.8272 -1.9455 -0.3065 H 1 noname 0.0283 31 H11 -0.6596 1.5272 -1.8512 H 1 noname 0.0569 32 H12 0.8142 2.4511 -2.2290 H 1 noname 0.0569 33 H13 0.2079 -0.7028 3.6771 H 1 noname 0.0394 34 H14 -1.2429 -0.4882 2.6686 H 1 noname 0.0394 35 H15 -0.4597 0.9260 3.4134 H 1 noname 0.0394 36 H16 2.5541 0.0760 -3.4610 H 1 noname 0.0641 37 H17 3.6263 1.2455 0.3999 H 1 noname 0.0626 38 H18 5.7856 1.9437 -0.4112 H 1 noname 0.0638 39 H19 -1.6226 4.9333 -1.4716 H 1 noname 0.0529 40 H20 -1.9502 3.3981 -2.3108 H 1 noname 0.0529 41 H21 -0.4765 4.3220 -2.6886 H 1 noname 0.0529 @BOND 1 1 17 1 2 2 20 1 3 3 12 1 4 3 19 1 5 4 5 1 6 4 6 1 7 4 14 1 8 5 7 1 9 5 10 1 10 5 21 1 11 6 9 1 12 6 11 1 13 6 22 1 14 7 8 1 15 7 12 1 16 7 23 1 17 8 9 1 18 8 13 1 19 8 24 1 20 9 25 1 21 9 26 1 22 10 11 1 23 10 27 1 24 10 28 1 25 11 29 1 26 11 30 1 27 12 31 1 28 12 32 1 29 13 15 2 30 13 16 1 31 14 33 1 32 14 34 1 33 14 35 1 34 15 17 1 35 15 36 1 36 16 18 2 37 16 37 1 38 17 20 2 39 18 20 1 40 18 38 1 41 19 39 1 42 19 40 1 43 19 41 1 @SUBSTRUCTURE 1 noname 1