@MOLECULE DB01545 39 41 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.0889 1.4669 -0.1348 Cl 1 noname -0.0844 2 C1 2.4040 1.4190 -0.2031 C.2 1 noname -0.0062 3 C2 1.7336 0.1583 -0.1502 C.2 1 noname 0.0048 4 C3 1.6693 2.6405 -0.3129 C.2 1 noname -0.0127 5 C4 0.3134 0.1414 -0.1717 C.2 1 noname 0.0042 6 C5 0.2511 2.6430 -0.3486 C.2 1 noname -0.0184 7 C6 -0.3691 -1.0810 -0.1082 C.2 1 noname 0.0233 8 C7 -0.4190 1.3833 -0.2523 C.2 1 noname 0.0060 9 N1 -1.4839 -1.3117 0.4956 N.2 1 noname -0.2399 10 C8 0.2049 -2.1332 -0.7507 C.2 1 noname 0.0195 11 N2 -1.7731 1.4018 -0.2791 N.3 1 noname -0.1268 12 C9 -2.2133 -0.4565 1.3510 C.3 1 noname 0.2091 13 C10 -0.4119 -3.3787 -0.7331 C.2 1 noname 0.0434 14 C11 1.4085 -1.9632 -1.4250 C.2 1 noname -0.0230 15 C12 -2.6211 0.9118 0.7726 C.2 1 noname 0.1474 16 C13 -1.4689 -0.2583 2.5912 C.2 1 noname 0.1574 17 F1 -1.5384 -3.5379 -0.1020 F 1 noname -0.1606 18 C14 0.1747 -4.4542 -1.3898 C.2 1 noname -0.0022 19 C15 1.9951 -3.0387 -2.0817 C.2 1 noname -0.0577 20 O1 -3.6144 1.5477 1.1868 O.2 1 noname -0.2636 21 O2 -1.9741 -0.5950 3.6839 O.2 1 noname -0.2419 22 O3 -0.2351 0.2886 2.5579 O.3 1 noname -0.1978 23 C16 1.3783 -4.2842 -2.0641 C.2 1 noname -0.0409 24 C17 0.4888 0.4814 3.7642 C.3 1 noname 0.0537 25 C18 1.8465 1.1123 3.4489 C.3 1 noname -0.0409 26 H1 2.2957 -0.7740 -0.0945 H 1 noname 0.0645 27 H2 2.2016 3.5899 -0.3706 H 1 noname 0.0638 28 H3 -0.3025 3.5769 -0.4462 H 1 noname 0.0640 29 H4 -2.1677 1.7983 -1.1201 H 1 noname 0.1372 30 H5 -3.1099 -1.0547 1.5136 H 1 noname 0.0760 31 H6 1.8922 -0.9865 -1.4388 H 1 noname 0.0630 32 H7 -0.3090 -5.4309 -1.3760 H 1 noname 0.0653 33 H8 2.9389 -2.9054 -2.6105 H 1 noname 0.0622 34 H9 1.8383 -5.1276 -2.5790 H 1 noname 0.0623 35 H10 -0.0925 1.2013 4.3403 H 1 noname 0.0570 36 H11 0.6651 -0.5186 4.1605 H 1 noname 0.0570 37 H12 2.3610 1.3514 4.3796 H 1 noname 0.0254 38 H13 2.4480 0.4105 2.8712 H 1 noname 0.0254 39 H14 1.6978 2.0246 2.8712 H 1 noname 0.0254 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 2 10 7 10 1 11 8 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 12 15 1 18 13 17 1 19 13 18 1 20 14 19 2 21 15 20 2 22 16 21 2 23 16 22 1 24 18 23 2 25 19 23 1 26 22 24 1 27 24 25 1 28 3 26 1 29 4 27 1 30 6 28 1 31 11 29 1 32 12 30 1 33 14 31 1 34 18 32 1 35 19 33 1 36 23 34 1 37 24 35 1 38 24 36 1 39 25 37 1 40 25 38 1 41 25 39 1 @SUBSTRUCTURE 1 noname 1