@MOLECULE DB06708 67 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.1229 3.3616 0.0003 Cl 1 noname -0.0832 2 C1 -0.7711 1.7225 0.1889 C.2 1 noname -0.0044 3 C2 -0.8320 1.1388 1.4945 C.2 1 noname -0.0090 4 C3 -0.4182 0.9454 -0.9601 C.2 1 noname -0.0082 5 C4 -0.6042 -0.2532 1.6918 C.2 1 noname -0.0136 6 C5 -0.1418 -0.4360 -0.7504 C.2 1 noname -0.0130 7 C6 -0.3106 -1.0302 0.5272 C.2 1 noname -0.0097 8 C7 -0.6674 -0.8581 3.0191 C.3 1 noname 0.0924 9 C8 0.1966 -1.4161 -1.8021 C.2 1 noname -0.0191 10 C9 -0.2961 -2.4062 0.3306 C.2 1 noname -0.0221 11 O1 0.5870 -1.4457 3.3317 O.3 1 noname -0.3869 12 C10 -0.9987 0.2181 4.0548 C.3 1 noname 0.0286 13 C11 -0.0548 -2.6513 -1.0453 C.2 1 noname -0.0144 14 C12 0.6051 -1.2358 -3.0549 C.2 1 noname -0.0308 15 C13 -0.6185 -3.4548 1.2425 C.2 1 noname -0.0311 16 N1 -1.0619 -0.3876 5.3839 N.3 1 noname -0.3003 17 C14 -0.1159 -3.9670 -1.5818 C.2 1 noname -0.0086 18 C15 0.7688 0.0233 -3.5423 C.2 1 noname -0.0401 19 C16 -0.7278 -4.7695 0.7014 C.2 1 noname -0.0216 20 C17 -1.3785 0.6408 6.3736 C.3 1 noname -0.0017 21 C18 -2.1001 -1.4169 5.4015 C.3 1 noname -0.0017 22 C19 -0.4821 -5.0213 -0.6870 C.2 1 noname -0.0059 23 C20 1.1958 0.2117 -4.8516 C.2 1 noname -0.0395 24 C21 0.5093 1.1217 -2.7310 C.2 1 noname -0.0395 25 C22 -0.2921 1.7180 6.3553 C.3 1 noname -0.0407 26 C23 -2.1663 -2.0508 6.7924 C.3 1 noname -0.0407 27 Cl2 -0.6275 -6.5942 -1.2794 Cl 1 noname -0.0835 28 C24 1.3631 1.4985 -5.3497 C.2 1 noname -0.0239 29 C25 0.6766 2.4086 -3.2291 C.2 1 noname -0.0239 30 C26 -0.6234 2.7942 7.3910 C.3 1 noname -0.0549 31 C27 -3.2527 -3.1279 6.8108 C.3 1 noname -0.0549 32 C28 1.1036 2.5970 -4.5384 C.2 1 noname -0.0124 33 C29 0.4630 3.8714 7.3727 C.3 1 noname -0.0653 34 C30 -3.3189 -3.7619 8.2017 C.3 1 noname -0.0653 35 Cl3 1.3067 4.1588 -5.1429 Cl 1 noname -0.0848 36 H1 -1.0565 1.7673 2.3564 H 1 noname 0.0642 37 H2 -0.3622 1.3877 -1.9548 H 1 noname 0.0644 38 H3 -1.3973 -1.6675 3.0035 H 1 noname 0.0665 39 H4 0.6893 -1.4935 4.2850 H 1 noname 0.2109 40 H5 -0.1621 0.9163 4.0826 H 1 noname 0.0461 41 H6 -2.0043 0.5808 3.8420 H 1 noname 0.0461 42 H7 0.8034 -2.1099 -3.6752 H 1 noname 0.0635 43 H8 -0.7742 -3.2606 2.3037 H 1 noname 0.0629 44 H9 0.1077 -4.1586 -2.6313 H 1 noname 0.0644 45 H10 -1.0032 -5.5941 1.3588 H 1 noname 0.0638 46 H11 -2.3066 1.1041 6.0388 H 1 noname 0.0430 47 H12 -1.3353 0.1468 7.3443 H 1 noname 0.0430 48 H13 -3.0424 -0.8957 5.2325 H 1 noname 0.0430 49 H14 -1.7707 -2.1873 4.7043 H 1 noname 0.0430 50 H15 1.3993 -0.6497 -5.4877 H 1 noname 0.0629 51 H16 0.1745 0.9740 -1.7043 H 1 noname 0.0629 52 H17 0.6309 1.2396 6.6828 H 1 noname 0.0279 53 H18 -0.3404 2.1969 5.3773 H 1 noname 0.0279 54 H19 -1.2157 -2.5599 6.9517 H 1 noname 0.0279 55 H20 -2.4874 -1.2683 7.4799 H 1 noname 0.0279 56 H21 1.6979 1.6463 -6.3764 H 1 noname 0.0638 57 H22 0.4731 3.2700 -2.5930 H 1 noname 0.0638 58 H23 -1.5464 3.2726 7.0635 H 1 noname 0.0264 59 H24 -0.5752 2.3153 8.3690 H 1 noname 0.0264 60 H25 -4.2032 -2.6189 6.6515 H 1 noname 0.0264 61 H26 -2.9316 -3.9105 6.1233 H 1 noname 0.0264 62 H27 0.7298 4.1359 8.3959 H 1 noname 0.0230 63 H28 1.3432 3.4908 6.8545 H 1 noname 0.0230 64 H29 0.0900 4.7548 6.8545 H 1 noname 0.0230 65 H30 -3.3144 -4.8477 8.1067 H 1 noname 0.0230 66 H31 -2.4557 -3.4448 8.7870 H 1 noname 0.0230 67 H32 -4.2337 -3.4448 8.7024 H 1 noname 0.0230 @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 5 8 1 8 6 9 1 9 6 7 1 10 7 10 1 11 8 11 1 12 8 12 1 13 9 13 1 14 9 14 2 15 10 15 1 16 10 13 2 17 12 16 1 18 13 17 1 19 14 18 1 20 15 19 2 21 16 20 1 22 16 21 1 23 17 22 2 24 18 23 2 25 18 24 1 26 19 22 1 27 20 25 1 28 21 26 1 29 22 27 1 30 23 28 1 31 24 29 2 32 25 30 1 33 26 31 1 34 28 32 2 35 29 32 1 36 30 33 1 37 31 34 1 38 32 35 1 39 3 36 1 40 4 37 1 41 8 38 1 42 11 39 1 43 12 40 1 44 12 41 1 45 14 42 1 46 15 43 1 47 17 44 1 48 19 45 1 49 20 46 1 50 20 47 1 51 21 48 1 52 21 49 1 53 23 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 26 54 1 58 26 55 1 59 28 56 1 60 29 57 1 61 30 58 1 62 30 59 1 63 31 60 1 64 31 61 1 65 33 62 1 66 33 63 1 67 33 64 1 68 34 65 1 69 34 66 1 70 34 67 1 @SUBSTRUCTURE 1 noname 1