@MOLECULE DB03966 86 90 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.3965 -3.3092 0.4016 Cl 1 noname -0.0538 2 C1 0.8313 -2.0670 1.3934 C.2 1 noname 0.0629 3 C2 -0.3920 -1.4158 1.1519 C.2 1 noname 0.0683 4 C3 1.5570 -1.6156 2.5184 C.2 1 noname 0.0480 5 O1 -1.0942 -1.8519 0.0741 O.3 1 noname -0.1328 6 C4 -0.8529 -0.3499 2.0134 C.2 1 noname 0.0111 7 O2 2.8191 -2.1044 2.7251 O.3 1 noname -0.2417 8 C5 1.0506 -0.6287 3.4270 C.2 1 noname -0.0137 9 C6 -2.2747 -1.2537 -0.2495 C.2 1 noname 0.1318 10 C7 -2.0619 0.2826 1.6607 C.2 1 noname 0.0170 11 C8 -0.1649 0.0482 3.1802 C.2 1 noname -0.0127 12 C9 3.8620 -1.4132 1.9810 C.3 1 noname 0.1925 13 O3 -2.9325 -1.6674 -1.2286 O.2 1 noname -0.2446 14 C10 -2.7647 -0.1589 0.5214 C.2 1 noname 0.0589 15 O4 -2.5420 1.3006 2.4062 O.3 1 noname -0.2767 16 O5 5.0660 -2.2162 2.1727 O.3 1 noname -0.3406 17 C11 3.9748 0.0979 2.3871 C.3 1 noname 0.1347 18 N1 -3.8783 0.5405 0.1968 N.3 1 noname 0.0525 19 C12 6.3567 -1.5489 2.2474 C.3 1 noname 0.0947 20 O6 4.3739 0.8582 1.2595 O.3 1 noname -0.3848 21 C13 4.9898 0.2720 3.5383 C.3 1 noname 0.1274 22 C14 -4.4840 0.5909 -1.0754 C.2 1 noname 0.0364 23 C15 6.3920 -0.3276 3.2212 C.3 1 noname 0.1152 24 C16 6.7793 -1.0976 0.8479 C.3 1 noname -0.0333 25 C17 7.3947 -2.5823 2.6897 C.3 1 noname -0.0333 26 O7 5.1276 1.6503 3.8312 O.3 1 noname -0.1965 27 O8 -3.9189 0.0877 -2.0704 O.2 1 noname -0.2920 28 C18 -5.7683 1.2342 -1.2067 C.2 1 noname -0.0223 29 O9 7.0695 -0.6479 4.4298 O.3 1 noname -0.3755 30 C19 4.5117 1.9401 5.0822 C.2 1 noname 0.0888 31 C20 -6.2482 1.2439 -2.5444 C.2 1 noname -0.0006 32 C21 -6.5107 1.8191 -0.1353 C.2 1 noname -0.0058 33 C22 7.0778 0.4873 5.2829 C.3 1 noname 0.0362 34 O10 3.6176 1.2428 5.6084 O.2 1 noname -0.2518 35 C23 5.0703 3.1777 5.6786 C.2 1 noname -0.0650 36 C24 -7.4916 1.8636 -2.8434 C.2 1 noname -0.0090 37 C25 -7.7590 2.4461 -0.4089 C.2 1 noname -0.0154 38 N2 4.6423 3.6959 6.8438 N.3 1 noname -0.0211 39 C26 6.0258 4.0582 5.1584 C.2 1 noname -0.0037 40 C27 -8.2197 2.4561 -1.7639 C.2 1 noname 0.0210 41 C28 -8.0093 1.8944 -4.2082 C.3 1 noname -0.0069 42 C29 5.3257 4.8191 7.1426 C.2 1 noname -0.0803 43 C30 6.2137 5.0631 6.1029 C.2 1 noname -0.0412 44 O11 -9.3991 3.0539 -2.0366 O.3 1 noname -0.2822 45 C31 -8.8129 0.7344 -4.4396 C.2 1 noname -0.0809 46 C32 5.1618 5.6328 8.3437 C.3 1 noname 0.0089 47 C33 -9.3909 0.5512 -5.6233 C.2 1 noname -0.0805 48 C34 -9.2088 1.5142 -6.6647 C.3 1 noname -0.0442 49 C35 -10.1945 -0.6088 -5.8547 C.3 1 noname -0.0442 50 H1 1.6063 -0.3858 4.3327 H 1 noname 0.0650 51 H2 -0.5457 0.8242 3.8442 H 1 noname 0.0631 52 H3 3.6441 -1.4266 0.9131 H 1 noname 0.0956 53 H4 -2.4426 1.0898 3.3375 H 1 noname 0.2183 54 H5 3.0124 0.5245 2.6698 H 1 noname 0.0683 55 H6 -4.2869 1.0625 0.9588 H 1 noname 0.1377 56 H7 4.6260 0.2660 0.5472 H 1 noname 0.2108 57 H8 4.5875 -0.1915 4.4391 H 1 noname 0.0668 58 H9 7.0148 0.4442 2.7689 H 1 noname 0.0662 59 H10 6.9672 -1.9723 0.2253 H 1 noname 0.0260 60 H11 5.9838 -0.4994 0.4034 H 1 noname 0.0260 61 H12 7.6878 -0.4994 0.9179 H 1 noname 0.0260 62 H13 7.4307 -2.6181 3.7785 H 1 noname 0.0260 63 H14 7.1185 -3.5631 2.3028 H 1 noname 0.0260 64 H15 8.3744 -2.3017 2.3028 H 1 noname 0.0260 65 H16 -5.6646 0.7778 -3.3383 H 1 noname 0.0634 66 H17 -6.1271 1.7871 0.8845 H 1 noname 0.0631 67 H18 7.0754 0.1604 6.3227 H 1 noname 0.0529 68 H19 7.9722 1.0798 5.0904 H 1 noname 0.0529 69 H20 6.1923 1.0930 5.0904 H 1 noname 0.0529 70 H21 -8.3416 2.9025 0.3913 H 1 noname 0.0650 71 H22 3.9103 3.2975 7.4143 H 1 noname 0.1526 72 H23 6.5303 3.9763 4.1956 H 1 noname 0.0645 73 H24 -8.6786 2.7519 -4.2785 H 1 noname 0.0360 74 H25 -7.1533 1.8149 -4.8783 H 1 noname 0.0360 75 H26 6.9239 5.8876 6.0402 H 1 noname 0.0639 76 H27 -9.8417 3.2782 -1.2149 H 1 noname 0.2182 77 H28 -8.9907 -0.0355 -3.6889 H 1 noname 0.0578 78 H29 5.0435 4.9821 9.2101 H 1 noname 0.0292 79 H30 6.0415 6.2620 8.4792 H 1 noname 0.0292 80 H31 4.2779 6.2620 8.2385 H 1 noname 0.0292 81 H32 -9.0433 0.9991 -7.6110 H 1 noname 0.0276 82 H33 -10.0988 2.1387 -6.7417 H 1 noname 0.0276 83 H34 -8.3455 2.1387 -6.4351 H 1 noname 0.0276 84 H35 -10.4934 -1.0402 -4.8994 H 1 noname 0.0276 85 H36 -11.0829 -0.3284 -6.4206 H 1 noname 0.0276 86 H37 -9.6197 -1.3420 -6.4206 H 1 noname 0.0276 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 6 10 1 10 6 11 2 11 12 7 1 12 8 11 1 13 9 13 2 14 9 14 1 15 10 15 1 16 10 14 2 17 12 16 1 18 12 17 1 19 14 18 1 20 16 19 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 19 25 1 27 21 26 1 28 21 23 1 29 22 27 2 30 22 28 1 31 23 29 1 32 26 30 1 33 28 31 2 34 28 32 1 35 29 33 1 36 30 34 2 37 30 35 1 38 31 36 1 39 32 37 2 40 35 38 1 41 35 39 2 42 36 40 2 43 36 41 1 44 37 40 1 45 38 42 1 46 39 43 1 47 40 44 1 48 41 45 1 49 42 46 1 50 42 43 2 51 45 47 2 52 47 48 1 53 47 49 1 54 8 50 1 55 11 51 1 56 12 52 1 57 15 53 1 58 17 54 1 59 18 55 1 60 20 56 1 61 21 57 1 62 23 58 1 63 24 59 1 64 24 60 1 65 24 61 1 66 25 62 1 67 25 63 1 68 25 64 1 69 31 65 1 70 32 66 1 71 33 67 1 72 33 68 1 73 33 69 1 74 37 70 1 75 38 71 1 76 39 72 1 77 41 73 1 78 41 74 1 79 43 75 1 80 44 76 1 81 45 77 1 82 46 78 1 83 46 79 1 84 46 80 1 85 48 81 1 86 48 82 1 87 48 83 1 88 49 84 1 89 49 85 1 90 49 86 1 @SUBSTRUCTURE 1 noname 1