@MOLECULE 122462 46 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.3460 0.7295 3.4744 Cl 1 noname -0.0355 2 C1 4.9162 0.9469 2.6058 C.2 1 noname 0.0536 3 N1 4.9849 1.2019 1.2531 N.2 1 noname -0.2183 4 C2 3.6765 0.8626 3.2857 C.2 1 noname 0.0456 5 C3 3.8705 1.3898 0.4607 C.2 1 noname 0.0070 6 N2 3.5871 0.6177 4.6001 N.3 1 noname 0.0961 7 C4 2.5414 1.0573 2.4666 C.2 1 noname 0.0003 8 C5 2.5619 1.3199 1.0530 C.2 1 noname 0.0026 9 S1 3.4945 -1.0401 4.8559 S 1 noname -0.1235 10 C6 1.3475 1.5019 0.3003 C.2 1 noname -0.0676 11 O1 3.5800 -1.3415 6.4147 O.2 1 noname -0.1906 12 O2 2.1156 -1.5884 4.2848 O.2 1 noname -0.1906 13 N3 4.8082 -1.8238 4.0435 N.3 1 noname 0.0118 14 N4 0.0608 1.4266 0.7290 N.3 1 noname -0.0993 15 C7 1.2531 1.8045 -1.0680 C.2 1 noname 0.0238 16 C8 4.7036 -3.2700 4.2305 C.3 1 noname 0.0057 17 C9 4.7543 -1.5118 2.6162 C.3 1 noname 0.0057 18 C10 -0.7145 1.7053 -0.3597 C.2 1 noname 0.0041 19 C11 -0.4115 1.1259 1.9843 C.2 1 noname -0.0731 20 N5 -0.0168 1.9272 -1.4654 N.2 1 noname -0.2249 21 C12 -2.1172 1.7430 -0.2760 C.2 1 noname 0.0165 22 C13 -1.8082 1.1035 2.1311 C.2 1 noname -0.0293 23 C14 -2.6686 1.4154 1.0128 C.2 1 noname 0.0163 24 C15 -4.1028 1.3956 1.1859 C.2 1 noname -0.0061 25 C16 -4.9791 1.0174 0.1126 C.2 1 noname 0.0118 26 C17 -4.7360 1.7468 2.4295 C.2 1 noname -0.0265 27 N6 -6.3301 1.0318 0.3181 N.2 1 noname -0.2503 28 C18 -6.1286 1.7360 2.6623 C.2 1 noname -0.0227 29 C19 -6.8973 1.3649 1.5241 C.2 1 noname -0.0012 30 H1 4.0195 1.5873 -0.6009 H 1 noname 0.0846 31 H2 3.5888 1.4260 5.2057 H 1 noname 0.1517 32 H3 1.5735 1.0006 2.9645 H 1 noname 0.0648 33 H4 2.0877 1.9321 -1.7574 H 1 noname 0.0860 34 H5 4.6871 -3.4984 5.2961 H 1 noname 0.0409 35 H6 3.7852 -3.6308 3.7673 H 1 noname 0.0409 36 H7 5.5605 -3.7592 3.7673 H 1 noname 0.0409 37 H8 4.7326 -2.4382 2.0423 H 1 noname 0.0409 38 H9 3.8557 -0.9322 2.4047 H 1 noname 0.0409 39 H10 5.6344 -0.9322 2.3375 H 1 noname 0.0409 40 H11 0.2740 0.9194 2.8062 H 1 noname 0.0796 41 H12 -2.7276 2.0050 -1.1402 H 1 noname 0.0666 42 H13 -2.2217 0.8460 3.1062 H 1 noname 0.0642 43 H14 -4.6146 0.7159 -0.8695 H 1 noname 0.0845 44 H15 -4.1066 2.0469 3.2673 H 1 noname 0.0630 45 H16 -6.5676 1.9896 3.6272 H 1 noname 0.0638 46 H17 -7.9854 1.3339 1.5793 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 10 15 2 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 18 21 1 22 18 20 2 23 19 22 2 24 21 23 2 25 22 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 5 30 1 34 6 31 1 35 7 32 1 36 15 33 1 37 16 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 17 39 1 43 19 40 1 44 21 41 1 45 22 42 1 46 25 43 1 47 26 44 1 48 28 45 1 49 29 46 1 @SUBSTRUCTURE 1 noname 1