@MOLECULE 76966320 44 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.9093 0.6677 -4.8898 Cl 1 noname -0.0731 2 Cl2 6.9745 1.8252 -2.9243 Cl 1 noname -0.0746 3 O1 -0.4155 3.3550 -0.8851 O.3 1 noname -0.3812 4 N1 0.5456 0.1045 1.7718 N.3 1 noname -0.3000 5 C1 -0.1138 1.0109 0.7866 C.3 1 noname 0.0153 6 C2 0.6354 -1.1926 1.0616 C.3 1 noname 0.0103 7 C3 0.8984 1.4093 -0.3432 C.3 1 noname 0.0048 8 C4 1.6260 0.1768 -0.9733 C.3 1 noname 0.0189 9 C5 1.7741 -1.0713 -0.0315 C.3 1 noname -0.0302 10 C6 -1.3019 0.1426 0.3110 C.3 1 noname -0.0357 11 C7 -0.8304 -1.3058 0.5728 C.3 1 noname -0.0360 12 C8 0.1614 2.1816 -1.4391 C.3 1 noname 0.0516 13 C9 2.9435 0.5829 -1.4539 C.2 1 noname -0.0436 14 C10 -0.3102 -0.0420 2.9480 C.3 1 noname -0.0127 15 C11 3.2649 0.4466 -2.7993 C.2 1 noname -0.0203 16 C12 3.8764 1.1058 -0.5660 C.2 1 noname -0.0506 17 C13 -1.0995 4.0718 -1.9023 C.3 1 noname 0.0439 18 C14 4.5192 0.8331 -3.2569 C.2 1 noname 0.0173 19 C15 5.1307 1.4923 -1.0236 C.2 1 noname -0.0201 20 C16 5.4521 1.3560 -2.3690 C.2 1 noname 0.0112 21 C17 -1.7211 5.3360 -1.3054 C.3 1 noname -0.0416 22 H1 -0.5013 1.8900 1.3192 H 1 noname 0.0471 23 H2 0.8888 -2.0370 1.7027 H 1 noname 0.0467 24 H3 1.6675 2.0444 0.0965 H 1 noname 0.0348 25 H4 0.9920 -0.1497 -1.7976 H 1 noname 0.0357 26 H5 1.7983 -1.9798 -0.6333 H 1 noname 0.0289 27 H6 2.7126 -0.9825 0.5156 H 1 noname 0.0289 28 H7 -2.1769 0.3564 0.9248 H 1 noname 0.0283 29 H8 -1.4959 0.3464 -0.7421 H 1 noname 0.0283 30 H9 -1.4419 -1.7506 1.3579 H 1 noname 0.0283 31 H10 -0.8520 -1.9202 -0.3272 H 1 noname 0.0283 32 H11 -0.6244 1.5543 -1.8600 H 1 noname 0.0570 33 H12 0.8649 2.4585 -2.2243 H 1 noname 0.0570 34 H13 0.1714 -0.7040 3.6676 H 1 noname 0.0394 35 H14 -1.2689 -0.4661 2.6492 H 1 noname 0.0394 36 H15 -0.4714 0.9348 3.4041 H 1 noname 0.0394 37 H16 2.5803 0.0629 -3.4509 H 1 noname 0.0641 38 H17 3.6406 1.2058 0.4213 H 1 noname 0.0626 39 H18 -1.8853 3.4445 -2.3232 H 1 noname 0.0563 40 H19 -0.3960 4.3487 -2.6875 H 1 noname 0.0563 41 H20 5.8153 1.8760 -0.3720 H 1 noname 0.0638 42 H21 -2.2462 5.8862 -2.0862 H 1 noname 0.0254 43 H22 -2.4246 5.0591 -0.5202 H 1 noname 0.0254 44 H23 -0.9353 5.9633 -0.8845 H 1 noname 0.0254 @BOND 1 1 18 1 2 2 20 1 3 3 12 1 4 3 17 1 5 4 5 1 6 4 6 1 7 4 14 1 8 5 7 1 9 5 10 1 10 5 22 1 11 6 9 1 12 6 11 1 13 6 23 1 14 7 8 1 15 7 12 1 16 7 24 1 17 8 9 1 18 8 13 1 19 8 25 1 20 9 26 1 21 9 27 1 22 10 11 1 23 10 28 1 24 10 29 1 25 11 30 1 26 11 31 1 27 12 32 1 28 12 33 1 29 13 15 2 30 13 16 1 31 14 34 1 32 14 35 1 33 14 36 1 34 15 18 1 35 15 37 1 36 16 19 2 37 16 38 1 38 17 21 1 39 17 39 1 40 17 40 1 41 18 20 2 42 19 20 1 43 19 41 1 44 21 42 1 45 21 43 1 46 21 44 1 @SUBSTRUCTURE 1 noname 1