@MOLECULE 116055 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4776 -1.0440 2.8169 Cl 1 noname -0.0699 2 C1 1.8403 -0.7113 3.0503 C.2 1 noname 0.0426 3 C2 1.3592 -0.1899 4.2890 C.2 1 noname 0.0570 4 C3 0.8861 -0.9396 2.0204 C.2 1 noname 0.0130 5 C4 -0.0162 0.0781 4.5664 C.2 1 noname 0.0426 6 C5 2.3152 0.2192 5.3321 C.2 1 noname 0.0347 7 C6 -0.5099 -0.6640 2.2364 C.2 1 noname 0.0026 8 Cl2 -0.5123 0.6454 6.0756 Cl 1 noname -0.0699 9 C7 -0.9495 -0.1522 3.5205 C.2 1 noname 0.0130 10 O1 2.6072 -0.5431 6.2788 O.2 1 noname -0.2910 11 N1 2.9227 1.5792 5.2168 N.3 1 noname -0.0630 12 C8 -1.4891 -0.9030 1.1958 C.2 1 noname 0.0476 13 C9 3.5827 1.9008 6.5204 C.3 1 noname 0.0194 14 C10 2.1339 2.6724 4.5300 C.3 1 noname 0.0194 15 N2 -2.6070 -0.1018 1.2645 N.2 1 noname -0.2221 16 C11 -1.4171 -1.8959 0.1512 C.2 1 noname 0.0407 17 C12 2.7266 2.7980 7.4741 C.3 1 noname 0.0188 18 C13 1.7082 3.8872 5.4049 C.3 1 noname 0.0188 19 C14 -3.6813 -0.2014 0.4320 C.2 1 noname 0.0454 20 C15 -0.4460 -2.7618 -0.1075 C.1 1 noname -0.0101 21 C16 -2.5398 -1.9827 -0.6939 C.2 1 noname 0.0370 22 N3 1.5629 3.4838 6.8301 N.3 1 noname -0.0739 23 N4 -3.6142 -1.1612 -0.5348 N.2 1 noname -0.2308 24 C17 0.4197 -3.5601 -0.3742 C.1 1 noname -0.0269 25 C18 -2.5524 -2.9753 -1.7645 C.3 1 noname 0.0467 26 C19 0.4591 3.7199 7.4950 C.2 1 noname 0.0349 27 C20 1.3842 -4.4341 -0.6558 C.2 1 noname -0.0258 28 C21 -3.7323 -3.9281 -1.5627 C.3 1 noname -0.0597 29 O2 -0.4753 4.2808 6.9466 O.2 1 noname -0.3014 30 C22 2.6396 -4.3563 0.0247 C.2 1 noname 0.0129 31 C23 1.1955 -5.4662 -1.6334 C.2 1 noname -0.0243 32 N5 3.6053 -5.2898 -0.3042 N.2 1 noname -0.2633 33 C24 2.2062 -6.4191 -1.9569 C.2 1 noname -0.0315 34 C25 3.4309 -6.2850 -1.2433 C.2 1 noname 0.0173 35 N6 4.4322 -7.1411 -1.4883 N.3 1 noname -0.1209 36 H1 1.2264 -1.3277 1.0604 H 1 noname 0.0645 37 H2 -2.0022 0.0637 3.7031 H 1 noname 0.0645 38 H3 3.6987 0.9388 7.0195 H 1 noname 0.0449 39 H4 4.4629 2.4847 6.2511 H 1 noname 0.0449 40 H5 2.8154 3.0725 3.7792 H 1 noname 0.0449 41 H6 1.2064 2.1897 4.2221 H 1 noname 0.0449 42 H7 2.2798 2.1278 8.2084 H 1 noname 0.0449 43 H8 3.3778 3.6086 7.8011 H 1 noname 0.0449 44 H9 2.5279 4.6053 5.3835 H 1 noname 0.0449 45 H10 0.7120 4.1875 5.0800 H 1 noname 0.0449 46 H11 -4.5480 0.4517 0.5340 H 1 noname 0.1061 47 H12 -2.7310 -2.4205 -2.6856 H 1 noname 0.0329 48 H13 -1.6370 -3.5552 -1.6464 H 1 noname 0.0329 49 H14 0.3134 3.4406 8.5385 H 1 noname 0.1233 50 H15 -3.9071 -4.0692 -0.4961 H 1 noname 0.0234 51 H16 -4.6244 -3.5045 -2.0241 H 1 noname 0.0234 52 H17 -3.5062 -4.8893 -2.0241 H 1 noname 0.0234 53 H18 2.8562 -3.6002 0.7793 H 1 noname 0.0853 54 H19 0.2401 -5.5293 -2.1544 H 1 noname 0.0637 55 H20 2.0526 -7.1998 -2.7018 H 1 noname 0.0656 56 H21 4.2412 -8.1285 -1.5807 H 1 noname 0.1257 57 H22 5.3780 -6.7989 -1.5807 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 27 30 2 33 27 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 9 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 14 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 28 50 1 54 28 51 1 55 28 52 1 56 30 53 1 57 31 54 1 58 33 55 1 59 35 56 1 60 35 57 1 @SUBSTRUCTURE 1 noname 1