@MOLECULE 87800810 60 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.5298 -1.4066 -3.2779 Cl 1 noname -0.0704 2 O1 2.2157 -3.9409 0.7675 O.3 1 noname -0.3946 3 O2 2.2926 3.4908 -2.3830 O.2 1 noname -0.2917 4 O3 8.0232 0.3500 -5.5954 O.3 1 noname -0.2694 5 N1 -0.5736 -1.6591 -0.0113 N.3 1 noname -0.0540 6 N2 0.9912 -0.4279 -1.3391 N.2 1 noname -0.2353 7 N3 -0.5100 0.6222 0.1343 N.2 1 noname -0.2586 8 N4 2.6179 0.8074 -2.4040 N.3 1 noname -0.0925 9 N5 1.7395 4.1214 -0.1579 N.3 1 noname -0.0692 10 N6 2.7604 7.4553 0.7097 N.2 1 noname -0.2098 11 N7 1.5959 5.7129 1.8283 N.2 1 noname -0.2098 12 C1 0.2278 -2.5560 0.7437 C.3 1 noname 0.0405 13 C2 -0.6894 -3.7544 1.0099 C.3 1 noname -0.0336 14 C3 -2.1190 -3.2767 0.7344 C.3 1 noname -0.0383 15 C4 -1.9632 -1.9751 -0.0589 C.3 1 noname 0.0064 16 C5 1.4625 -3.0517 -0.0439 C.3 1 noname 0.0592 17 C6 -0.0485 -0.4931 -0.4662 C.2 1 noname 0.0944 18 C7 1.5828 0.7664 -1.5967 C.2 1 noname 0.0747 19 C8 0.0355 1.8372 -0.0817 C.2 1 noname 0.0465 20 C9 1.1316 1.9342 -0.9625 C.2 1 noname 0.0021 21 C10 1.7762 3.2178 -1.2779 C.2 1 noname 0.0240 22 C11 3.7319 0.0429 -2.0129 C.3 1 noname 0.0266 23 C12 4.8347 0.1343 -2.9507 C.2 1 noname -0.0509 24 C13 2.3851 5.3794 -0.5001 C.3 1 noname 0.0632 25 C14 6.0135 -0.6201 -2.6534 C.2 1 noname -0.0119 26 C15 4.7222 0.9583 -4.1283 C.2 1 noname -0.0419 27 C16 7.1100 -0.5429 -3.5674 C.2 1 noname 0.0159 28 C17 5.8016 1.0383 -5.0346 C.2 1 noname -0.0195 29 C18 2.2408 6.1897 0.7030 C.2 1 noname 0.0705 30 C19 6.9829 0.2831 -4.7377 C.2 1 noname 0.0302 31 C20 2.6499 8.2553 1.8169 C.2 1 noname 0.0193 32 C21 1.4596 6.4672 2.9530 C.2 1 noname 0.0193 33 C22 7.8935 -0.6676 -6.5772 C.3 1 noname 0.0424 34 C23 1.9897 7.7844 2.9869 C.2 1 noname 0.0087 35 H1 0.5204 -2.0756 1.6931 H 1 noname 0.0496 36 H2 -0.6015 -4.0544 2.0541 H 1 noname 0.0284 37 H3 -0.4433 -4.5468 0.3029 H 1 noname 0.0284 38 H4 -2.6374 -4.0151 0.1228 H 1 noname 0.0280 39 H5 -2.6107 -3.0591 1.6826 H 1 noname 0.0280 40 H6 -2.5328 -1.1829 0.4270 H 1 noname 0.0435 41 H7 -2.2704 -2.0467 -1.1023 H 1 noname 0.0435 42 H8 1.1346 -3.5710 -0.9444 H 1 noname 0.0580 43 H9 2.0827 -2.1994 -0.3214 H 1 noname 0.0580 44 H10 2.9984 -4.2552 0.2683 H 1 noname 0.2100 45 H11 -0.3367 2.6662 0.3815 H 1 noname 0.0849 46 H12 2.8888 1.7294 -2.5360 H 1 noname 0.1300 47 H13 3.4356 -1.0001 -1.9011 H 1 noname 0.0482 48 H14 4.0918 0.3344 -1.0262 H 1 noname 0.0482 49 H15 1.3407 3.9199 0.7031 H 1 noname 0.1318 50 H16 1.8480 5.8515 -1.3227 H 1 noname 0.0516 51 H17 3.4054 5.2863 -0.8721 H 1 noname 0.0516 52 H18 6.0699 -1.1963 -1.8137 H 1 noname 0.0642 53 H19 3.8652 1.4820 -4.3061 H 1 noname 0.0626 54 H20 5.7427 1.6152 -5.8737 H 1 noname 0.0650 55 H21 3.0439 9.1960 1.8024 H 1 noname 0.0840 56 H22 0.9784 6.0879 3.7685 H 1 noname 0.0840 57 H23 8.7335 -0.6135 -7.2698 H 1 noname 0.0535 58 H24 6.9615 -0.5274 -7.1248 H 1 noname 0.0535 59 H25 7.8859 -1.6430 -6.0907 H 1 noname 0.0535 60 H26 1.9010 8.3701 3.8173 H 1 noname 0.0654 @BOND 1 1 27 1 2 2 16 1 3 2 44 1 4 3 21 2 5 4 30 1 6 4 33 1 7 5 12 1 8 5 15 1 9 5 17 1 10 6 17 1 11 6 18 2 12 7 17 2 13 7 19 1 14 8 18 1 15 8 22 1 16 8 46 1 17 9 21 1 18 9 24 1 19 9 49 1 20 10 29 2 21 10 31 1 22 11 29 1 23 11 32 2 24 12 13 1 25 12 16 1 26 12 35 1 27 13 14 1 28 13 36 1 29 13 37 1 30 14 15 1 31 14 38 1 32 14 39 1 33 15 40 1 34 15 41 1 35 16 42 1 36 16 43 1 37 18 20 1 38 19 20 2 39 19 45 1 40 20 21 1 41 22 23 1 42 22 47 1 43 22 48 1 44 23 25 2 45 23 26 1 46 24 29 1 47 24 50 1 48 24 51 1 49 25 27 1 50 25 52 1 51 26 28 2 52 26 53 1 53 27 30 2 54 28 30 1 55 28 54 1 56 31 34 2 57 31 55 1 58 32 34 1 59 32 56 1 60 33 57 1 61 33 58 1 62 33 59 1 63 34 60 1 @SUBSTRUCTURE 1 noname 1