@MOLECULE DB00836 67 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.7151 -2.6595 -5.9837 Cl 1 noname -0.0845 2 C1 -3.7129 -2.9087 -4.3191 C.2 1 noname -0.0119 3 C2 -3.4662 -4.2306 -3.8393 C.2 1 noname -0.0234 4 C3 -3.9750 -1.7793 -3.4882 C.2 1 noname -0.0234 5 C4 -3.5214 -4.4404 -2.4377 C.2 1 noname -0.0376 6 C5 -4.0072 -1.9929 -2.0877 C.2 1 noname -0.0376 7 C6 -3.7999 -3.3260 -1.5783 C.2 1 noname -0.0370 8 C7 -3.8752 -3.6573 -0.1305 C.3 1 noname 0.0922 9 O1 -4.2659 -5.0224 -0.1148 O.3 1 noname -0.3849 10 C8 -2.4338 -3.7340 0.4909 C.3 1 noname -0.0070 11 C9 -4.9965 -2.9110 0.6822 C.3 1 noname -0.0070 12 C10 -2.3602 -3.1909 1.9326 C.3 1 noname 0.0013 13 C11 -4.3976 -1.6720 1.4067 C.3 1 noname 0.0013 14 N1 -3.0946 -1.8852 2.1200 N.3 1 noname -0.3029 15 C12 -3.4909 -1.7481 3.5298 C.3 1 noname -0.0001 16 C13 -2.3019 -1.4073 4.4524 C.3 1 noname -0.0181 17 C14 -2.4605 -1.3399 6.0216 C.3 1 noname 0.0951 18 C15 -1.0683 -1.2193 6.7058 C.2 1 noname -0.0465 19 C16 -3.1246 -2.6385 6.5473 C.2 1 noname -0.0465 20 C17 -3.1868 0.0298 6.1313 C.2 1 noname 0.0477 21 C18 -1.0563 -0.9935 8.1332 C.2 1 noname -0.0518 22 C19 0.2256 -1.3475 6.0421 C.2 1 noname -0.0518 23 C20 -4.2573 -2.5608 7.4384 C.2 1 noname -0.0518 24 C21 -2.6627 -3.9728 6.1751 C.2 1 noname -0.0518 25 O2 -2.5208 1.0651 5.9446 O.2 1 noname -0.2906 26 N2 -4.4944 0.4416 6.1697 N.3 1 noname -0.0698 27 C22 0.1601 -0.9244 8.8816 C.2 1 noname -0.0591 28 C23 1.4601 -1.2817 6.7645 C.2 1 noname -0.0591 29 C24 -4.9907 -3.7161 7.8481 C.2 1 noname -0.0591 30 C25 -3.3570 -5.1515 6.5839 C.2 1 noname -0.0591 31 C26 -5.7550 -0.1772 5.9855 C.3 1 noname -0.0060 32 C27 -4.6126 1.8153 6.4644 C.3 1 noname -0.0060 33 C28 1.3937 -1.0743 8.1766 C.2 1 noname -0.0613 34 C29 -4.5328 -4.9891 7.3815 C.2 1 noname -0.0613 35 H1 -3.2431 -5.0521 -4.5202 H 1 noname 0.0638 36 H2 -4.1445 -0.7880 -3.9087 H 1 noname 0.0638 37 H3 -3.3534 -5.4371 -2.0296 H 1 noname 0.0627 38 H4 -4.1873 -1.1519 -1.4181 H 1 noname 0.0627 39 H5 -4.3512 -5.3204 0.7938 H 1 noname 0.2113 40 H6 -2.1883 -4.7935 0.5641 H 1 noname 0.0312 41 H7 -1.8081 -3.0694 -0.1048 H 1 noname 0.0312 42 H8 -5.7114 -2.5270 -0.0455 H 1 noname 0.0312 43 H9 -5.3282 -3.5947 1.4637 H 1 noname 0.0312 44 H10 -2.8840 -3.9128 2.5592 H 1 noname 0.0431 45 H11 -1.3107 -2.9651 2.1219 H 1 noname 0.0431 46 H12 -4.1670 -0.9485 0.6246 H 1 noname 0.0431 47 H13 -5.1036 -1.4147 2.1962 H 1 noname 0.0431 48 H14 -4.1676 -0.8939 3.5543 H 1 noname 0.0431 49 H15 -3.8484 -2.7351 3.8231 H 1 noname 0.0431 50 H16 -1.6032 -2.2263 4.2817 H 1 noname 0.0297 51 H17 -2.0339 -0.3922 4.1593 H 1 noname 0.0297 52 H18 -1.9998 -0.8707 8.6650 H 1 noname 0.0625 53 H19 0.2718 -1.4985 4.9636 H 1 noname 0.0625 54 H20 -4.5722 -1.5888 7.8180 H 1 noname 0.0625 55 H21 -1.7650 -4.0937 5.5687 H 1 noname 0.0625 56 H22 0.1474 -0.7621 9.9594 H 1 noname 0.0622 57 H23 2.4187 -1.3860 6.2562 H 1 noname 0.0622 58 H24 -5.8659 -3.6296 8.4919 H 1 noname 0.0622 59 H25 -3.0016 -6.1412 6.2970 H 1 noname 0.0622 60 H26 -6.1985 -0.3948 6.9571 H 1 noname 0.0399 61 H27 -6.4106 0.4925 5.4287 H 1 noname 0.0399 62 H28 -5.6263 -1.1054 5.4287 H 1 noname 0.0399 63 H29 -4.6246 1.9553 7.5454 H 1 noname 0.0399 64 H30 -3.7655 2.3526 6.0379 H 1 noname 0.0399 65 H31 -5.5389 2.2001 6.0379 H 1 noname 0.0399 66 H32 2.3252 -1.0284 8.7409 H 1 noname 0.0622 67 H33 -5.1068 -5.8771 7.6461 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 7 8 1 9 8 9 1 10 8 10 1 11 8 11 1 12 10 12 1 13 11 13 1 14 12 14 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 2 25 19 24 1 26 20 25 2 27 20 26 1 28 21 27 1 29 22 28 2 30 23 29 1 31 24 30 2 32 26 31 1 33 26 32 1 34 27 33 2 35 28 33 1 36 29 34 2 37 30 34 1 38 3 35 1 39 4 36 1 40 5 37 1 41 6 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 11 42 1 46 11 43 1 47 12 44 1 48 12 45 1 49 13 46 1 50 13 47 1 51 15 48 1 52 15 49 1 53 16 50 1 54 16 51 1 55 21 52 1 56 22 53 1 57 23 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 31 60 1 64 31 61 1 65 31 62 1 66 32 63 1 67 32 64 1 68 32 65 1 69 33 66 1 70 34 67 1 @SUBSTRUCTURE 1 noname 1