@MOLECULE DB04281 45 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 10.5309 2.4647 -1.0418 Cl 1 noname -0.0862 2 C1 8.9558 1.9532 -1.3635 C.2 1 noname -0.0199 3 C2 8.4968 1.8991 -2.6744 C.2 1 noname -0.0279 4 C3 8.1171 1.5857 -0.3177 C.2 1 noname -0.0279 5 C4 7.1990 1.4776 -2.9395 C.2 1 noname -0.0525 6 C5 6.8194 1.1642 -0.5828 C.2 1 noname -0.0525 7 C6 6.3603 1.1102 -1.8937 C.2 1 noname -0.0514 8 C7 4.9972 0.6675 -2.1722 C.3 1 noname 0.0134 9 C8 4.8059 -0.7851 -1.6466 C.3 1 noname -0.0426 10 C9 3.9892 1.7736 -1.7256 C.3 1 noname -0.0426 11 C10 3.3554 -1.0671 -1.1683 C.3 1 noname -0.0303 12 C11 3.1216 1.3864 -0.4955 C.3 1 noname -0.0303 13 C12 2.6419 -0.0111 -0.3784 C.2 1 noname -0.0045 14 C13 1.5938 -0.2948 0.4574 C.2 1 noname 0.0550 15 C14 1.0666 0.6492 1.3381 C.2 1 noname 0.0203 16 C15 0.9974 -1.6458 0.4769 C.2 1 noname 0.0871 17 O1 1.4747 1.8959 1.1917 O.3 1 noname -0.2747 18 C16 0.1752 0.4083 2.3298 C.2 1 noname 0.0069 19 O2 1.2415 -2.4972 -0.4051 O.2 1 noname -0.2924 20 C17 0.0974 -1.9192 1.6049 C.2 1 noname 0.0096 21 O3 -0.2306 1.3871 3.1170 O.3 1 noname -0.2768 22 C18 -0.3010 -0.8702 2.5047 C.2 1 noname 0.0137 23 C19 -0.3692 -3.2454 1.7424 C.2 1 noname -0.0103 24 C20 -1.2166 -1.1373 3.5636 C.2 1 noname -0.0204 25 C21 -1.2763 -3.5054 2.8013 C.2 1 noname -0.0398 26 C22 -1.6979 -2.4697 3.6917 C.2 1 noname -0.0335 27 H1 9.1544 2.1873 -3.4945 H 1 noname 0.0638 28 H2 8.4771 1.6281 0.7102 H 1 noname 0.0638 29 H3 6.8390 1.4353 -3.9675 H 1 noname 0.0626 30 H4 6.1617 0.8761 0.2372 H 1 noname 0.0626 31 H5 4.8561 0.5846 -3.2498 H 1 noname 0.0352 32 H6 4.9733 -1.4403 -2.5014 H 1 noname 0.0276 33 H7 5.4365 -0.8718 -0.7617 H 1 noname 0.0276 34 H8 4.5978 2.6181 -1.4023 H 1 noname 0.0276 35 H9 3.2900 1.8910 -2.5536 H 1 noname 0.0276 36 H10 2.7617 -1.1634 -2.0773 H 1 noname 0.0313 37 H11 3.4338 -1.9063 -0.4771 H 1 noname 0.0313 38 H12 3.7662 1.5134 0.3742 H 1 noname 0.0313 39 H13 2.2045 1.9690 -0.5839 H 1 noname 0.0313 40 H14 1.6049 2.2936 2.0557 H 1 noname 0.2183 41 H15 -0.1222 1.1257 4.0344 H 1 noname 0.2183 42 H16 -0.0439 -4.0326 1.0622 H 1 noname 0.0630 43 H17 -1.5365 -0.3526 4.2492 H 1 noname 0.0630 44 H18 -1.6560 -4.5186 2.9330 H 1 noname 0.0622 45 H19 -2.4044 -2.7019 4.4886 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 8 7 1 9 8 9 1 10 8 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 12 13 1 15 13 14 2 16 14 15 1 17 14 16 1 18 15 17 1 19 15 18 2 20 16 19 2 21 16 20 1 22 18 21 1 23 18 22 1 24 20 23 1 25 20 22 2 26 22 24 1 27 23 25 2 28 24 26 2 29 25 26 1 30 3 27 1 31 4 28 1 32 5 29 1 33 6 30 1 34 8 31 1 35 9 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 17 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 @SUBSTRUCTURE 1 noname 1