@MOLECULE 76966892 48 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.8074 -0.7392 5.8875 Cl 1 noname -0.0872 2 Cl2 2.4344 -4.8962 -4.4970 Cl 1 noname -0.0872 3 O1 -1.3431 1.9424 -0.4622 O.3 1 noname -0.1893 4 O2 -1.0536 -1.5564 0.3568 O.3 1 noname -0.2470 5 O3 -0.7424 -0.6774 -1.8790 O.3 1 noname -0.2470 6 O4 -3.1194 0.4413 0.0155 O.2 1 noname -0.2327 7 N1 -2.9224 5.3217 -0.5183 N.3 1 noname -0.3010 8 C1 -2.0356 4.2203 -0.9177 C.3 1 noname 0.0334 9 C2 -2.3370 4.0447 -2.4104 C.3 1 noname -0.0341 10 C3 -2.5169 5.4762 -2.9267 C.3 1 noname -0.0388 11 C4 -2.9057 6.2554 -1.6605 C.3 1 noname -0.0016 12 C5 -2.3387 2.9171 -0.1681 C.3 1 noname 0.0721 13 C6 -2.3729 5.9861 0.6624 C.3 1 noname -0.0129 14 C7 -1.9237 0.6700 -0.2680 C.2 1 noname 0.1706 15 C8 -0.8215 -0.3848 -0.4677 C.3 1 noname 0.2555 16 C9 -0.6014 -1.4103 1.6512 C.2 1 noname 0.0068 17 C10 0.0894 -1.6588 -2.3893 C.2 1 noname 0.0068 18 C11 0.7987 -1.5696 1.9706 C.2 1 noname -0.0159 19 C12 -0.2260 -2.0035 -3.7443 C.2 1 noname -0.0159 20 C13 -1.5548 -1.0914 2.6758 C.2 1 noname -0.0159 21 C14 1.1790 -2.3291 -1.7069 C.2 1 noname -0.0159 22 C15 1.2488 -1.3567 3.3078 C.2 1 noname -0.0158 23 C16 0.5128 -3.0262 -4.4214 C.2 1 noname -0.0158 24 C17 -1.1187 -0.8806 4.0231 C.2 1 noname -0.0158 25 C18 1.9263 -3.3546 -2.3598 C.2 1 noname -0.0158 26 C19 0.2781 -1.0086 4.3085 C.2 1 noname -0.0217 27 C20 1.5688 -3.6811 -3.7093 C.2 1 noname -0.0217 28 H1 -0.9836 4.4772 -0.7565 H 1 noname 0.0491 29 H2 -3.2706 3.4951 -2.5304 H 1 noname 0.0284 30 H3 -1.5579 3.4963 -2.9401 H 1 noname 0.0284 31 H4 -3.3419 5.5047 -3.6385 H 1 noname 0.0280 32 H5 -1.5681 5.8501 -3.3114 H 1 noname 0.0280 33 H6 -3.8976 6.6882 -1.7905 H 1 noname 0.0430 34 H7 -2.1594 7.0230 -1.4559 H 1 noname 0.0430 35 H8 -3.3157 2.5417 -0.4723 H 1 noname 0.0589 36 H9 -2.3335 3.0764 0.9102 H 1 noname 0.0589 37 H10 -3.0308 6.8032 0.9587 H 1 noname 0.0394 38 H11 -2.2939 5.2688 1.4792 H 1 noname 0.0394 39 H12 -1.3843 6.3819 0.4295 H 1 noname 0.0394 40 H13 0.1336 0.0669 -0.1994 H 1 noname 0.1048 41 H14 1.4630 -1.8332 1.2429 H 1 noname 0.0650 42 H15 -0.9808 -1.5177 -4.2287 H 1 noname 0.0650 43 H16 -2.5450 -1.0148 2.4435 H 1 noname 0.0650 44 H17 1.4139 -2.0648 -0.7501 H 1 noname 0.0650 45 H18 2.2359 -1.4494 3.5477 H 1 noname 0.0639 46 H19 0.2931 -3.2812 -5.3843 H 1 noname 0.0639 47 H20 -1.7847 -0.6458 4.7591 H 1 noname 0.0639 48 H21 2.6877 -3.8381 -1.8834 H 1 noname 0.0639 @BOND 1 1 26 1 2 2 27 1 3 3 12 1 4 3 14 1 5 4 15 1 6 4 16 1 7 5 15 1 8 5 17 1 9 6 14 2 10 7 8 1 11 7 11 1 12 7 13 1 13 8 9 1 14 8 12 1 15 8 28 1 16 9 10 1 17 9 29 1 18 9 30 1 19 10 11 1 20 10 31 1 21 10 32 1 22 11 33 1 23 11 34 1 24 12 35 1 25 12 36 1 26 13 37 1 27 13 38 1 28 13 39 1 29 14 15 1 30 15 40 1 31 16 18 2 32 16 20 1 33 17 19 2 34 17 21 1 35 18 22 1 36 18 41 1 37 19 23 1 38 19 42 1 39 20 24 2 40 20 43 1 41 21 25 2 42 21 44 1 43 22 26 2 44 22 45 1 45 23 27 2 46 23 46 1 47 24 26 1 48 24 47 1 49 25 27 1 50 25 48 1 @SUBSTRUCTURE 1 noname 1