@MOLECULE 57703712 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.5402 -1.8102 1.8326 Cl 1 noname -0.0837 2 O1 -1.9261 0.6996 -1.3514 O.3 1 noname -0.2750 3 O2 5.4222 7.3292 4.2079 O.2 1 noname -0.2761 4 N1 4.4048 6.1179 2.6248 N.3 1 noname -0.1390 5 N2 6.2992 5.3133 3.8595 N.3 1 noname -0.0688 6 C1 3.5911 1.3515 -0.3232 C.3 1 noname 0.0350 7 C2 2.1801 1.0534 -0.6215 C.2 1 noname -0.0625 8 C3 -0.0127 0.1562 0.1766 C.2 1 noname -0.0125 9 C4 3.7266 2.6047 0.4535 C.2 1 noname -0.0536 10 C5 1.3934 0.3645 0.3176 C.2 1 noname -0.0389 11 C6 1.5965 1.6304 -1.7595 C.2 1 noname -0.0516 12 C7 -0.5944 0.7728 -0.9920 C.2 1 noname 0.0058 13 C8 -0.7435 -0.6226 1.1983 C.2 1 noname -0.0282 14 C9 0.2114 1.4806 -1.9292 C.2 1 noname -0.0279 15 C10 5.0418 3.0180 0.7186 C.2 1 noname -0.0521 16 C11 2.6451 3.4153 0.9017 C.2 1 noname -0.0521 17 C12 4.2056 5.0149 1.8568 C.2 1 noname -0.0256 18 C13 5.2699 4.2545 1.3276 C.2 1 noname -0.0348 19 C14 2.8846 4.6030 1.6068 C.2 1 noname -0.0348 20 C15 -2.0984 -1.0238 1.0260 C.2 1 noname -0.0097 21 C16 -0.1457 -1.0835 2.4208 C.2 1 noname -0.0398 22 C17 -2.8760 -1.5947 2.0473 C.2 1 noname -0.0074 23 C18 -0.8791 -1.8061 3.3974 C.2 1 noname -0.0459 24 C19 -2.2637 -2.0458 3.2295 C.2 1 noname -0.0230 25 C20 -2.7693 1.7704 -0.8680 C.3 1 noname 0.0423 26 C21 5.3873 6.2627 3.5555 C.2 1 noname 0.0339 27 H1 4.0256 0.5259 0.2405 H 1 noname 0.0365 28 H2 4.1774 1.5090 -1.2285 H 1 noname 0.0365 29 H3 1.9005 0.0374 1.1447 H 1 noname 0.0633 30 H4 2.1493 2.1845 -2.4340 H 1 noname 0.0626 31 H5 -0.1960 1.9208 -2.7592 H 1 noname 0.0650 32 H6 5.8519 2.4456 0.4647 H 1 noname 0.0626 33 H7 1.6685 3.1585 0.7354 H 1 noname 0.0626 34 H8 6.2294 4.5898 1.3797 H 1 noname 0.0639 35 H9 2.0900 5.1511 1.9430 H 1 noname 0.0639 36 H10 -2.5481 -0.9136 0.1466 H 1 noname 0.0644 37 H11 0.8360 -0.9405 2.6404 H 1 noname 0.0629 38 H12 -0.3828 -2.1905 4.2197 H 1 noname 0.0623 39 H13 -2.7727 -2.5830 3.9407 H 1 noname 0.0638 40 H14 3.7473 6.8290 2.5573 H 1 noname 0.1384 41 H15 -3.7918 1.6103 -1.2101 H 1 noname 0.0535 42 H16 -2.7488 1.7853 0.2217 H 1 noname 0.0535 43 H17 -2.4028 2.7227 -1.2514 H 1 noname 0.0535 44 H18 6.8900 5.4232 4.6159 H 1 noname 0.1285 45 H19 6.3635 4.5039 3.3280 H 1 noname 0.1285 @BOND 1 1 22 1 2 2 12 1 3 2 25 1 4 3 26 2 5 4 17 1 6 4 26 1 7 4 40 1 8 5 26 1 9 5 44 1 10 5 45 1 11 6 7 1 12 6 9 1 13 6 27 1 14 6 28 1 15 7 10 2 16 7 11 1 17 8 10 1 18 8 12 2 19 8 13 1 20 9 15 2 21 9 16 1 22 10 29 1 23 11 14 2 24 11 30 1 25 12 14 1 26 13 20 2 27 13 21 1 28 14 31 1 29 15 18 1 30 15 32 1 31 16 19 2 32 16 33 1 33 17 18 2 34 17 19 1 35 18 34 1 36 19 35 1 37 20 22 1 38 20 36 1 39 21 23 2 40 21 37 1 41 22 24 2 42 23 24 1 43 23 38 1 44 24 39 1 45 25 41 1 46 25 42 1 47 25 43 1 @SUBSTRUCTURE 1 noname 1