@MOLECULE DB06955 44 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.9021 -1.8521 -2.1247 Cl 1 noname -0.0732 2 C1 -1.2670 -0.2868 -1.6023 C.2 1 noname 0.0035 3 C2 -0.2592 0.6574 -1.2655 C.2 1 noname -0.0573 4 C3 -2.6212 0.1379 -1.6006 C.2 1 noname -0.0177 5 N1 1.0584 0.4579 -1.1442 N.3 1 noname -0.0565 6 C4 -0.5559 2.0026 -0.9577 C.2 1 noname -0.0171 7 C5 -2.9354 1.5116 -1.4160 C.2 1 noname -0.0432 8 C6 1.5852 1.5843 -0.6215 C.2 1 noname -0.0884 9 C7 0.6134 2.5790 -0.4080 C.2 1 noname -0.0168 10 C8 -1.8996 2.4553 -1.1482 C.2 1 noname -0.0349 11 C9 0.8256 3.7560 0.4263 C.2 1 noname 0.0491 12 C10 2.0182 4.5388 0.6381 C.2 1 noname 0.0491 13 C11 -0.1355 4.2806 1.3356 C.2 1 noname -0.0111 14 C12 1.6934 5.4415 1.6785 C.2 1 noname -0.0111 15 C13 3.2526 4.5760 -0.1214 C.2 1 noname -0.0168 16 N2 0.4340 5.2639 2.0300 N.3 1 noname 0.0340 17 C14 -1.4651 3.9760 1.7403 C.2 1 noname 0.0935 18 C15 2.3498 6.5475 2.4005 C.2 1 noname 0.0935 19 C16 4.5133 5.1318 0.1720 C.2 1 noname -0.0171 20 C17 3.3788 4.2333 -1.4768 C.2 1 noname -0.0884 21 O1 -2.1285 4.8517 2.3576 O.2 1 noname -0.2523 22 O2 -2.0150 2.7458 1.6438 O.3 1 noname -0.2136 23 O3 1.7371 7.1536 3.3059 O.2 1 noname -0.2523 24 O4 3.6124 6.9052 2.0835 O.3 1 noname -0.2136 25 C18 5.2539 5.2015 -1.0254 C.2 1 noname -0.0573 26 C19 5.0972 5.6633 1.3567 C.2 1 noname -0.0349 27 N3 4.5661 4.6005 -1.9924 N.3 1 noname -0.0565 28 C20 6.5173 5.8496 -1.0914 C.2 1 noname 0.0035 29 C21 6.3286 6.3665 1.3225 C.2 1 noname -0.0432 30 Cl2 7.4397 5.8954 -2.4985 Cl 1 noname -0.0732 31 C22 7.0249 6.4583 0.0876 C.2 1 noname -0.0177 32 H1 -3.4196 -0.5906 -1.7411 H 1 noname 0.0638 33 H2 1.5591 -0.3817 -1.3983 H 1 noname 0.1522 34 H3 -3.9722 1.8417 -1.4799 H 1 noname 0.0623 35 H4 2.6488 1.6778 -0.4022 H 1 noname 0.0795 36 H5 -2.1340 3.5182 -1.0894 H 1 noname 0.0629 37 H6 -0.0338 5.8102 2.7391 H 1 noname 0.1532 38 H7 2.6221 3.7269 -2.0759 H 1 noname 0.0795 39 H8 -2.1717 2.3954 2.5237 H 1 noname 0.2217 40 H9 4.1161 7.0480 2.8881 H 1 noname 0.2217 41 H10 4.5898 5.5288 2.3120 H 1 noname 0.0629 42 H11 4.8849 4.4511 -2.9390 H 1 noname 0.1522 43 H12 6.7308 6.8262 2.2253 H 1 noname 0.0623 44 H13 7.9663 7.0060 0.0439 H 1 noname 0.0638 @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 6 9 1 9 6 10 2 10 7 10 1 11 8 9 2 12 9 11 1 13 11 12 1 14 11 13 2 15 12 14 2 16 12 15 1 17 13 16 1 18 13 17 1 19 14 18 1 20 14 16 1 21 15 19 1 22 15 20 2 23 17 21 2 24 17 22 1 25 18 23 2 26 18 24 1 27 19 25 2 28 19 26 1 29 20 27 1 30 25 28 1 31 25 27 1 32 26 29 2 33 28 30 1 34 28 31 2 35 29 31 1 36 4 32 1 37 5 33 1 38 7 34 1 39 8 35 1 40 10 36 1 41 16 37 1 42 20 38 1 43 22 39 1 44 24 40 1 45 26 41 1 46 27 42 1 47 29 43 1 48 31 44 1 @SUBSTRUCTURE 1 noname 1