@MOLECULE 91864505 128 131 1 SMALL USER_CHARGES @ATOM 1 F1 4.8795 -0.1851 10.6828 F 1 noname -0.2509 2 O1 -7.7724 0.4104 16.1893 O.3 1 noname -0.3586 3 O2 -5.1135 1.7938 18.3715 O.3 1 noname -0.3874 4 O3 -7.1524 3.7017 18.6822 O.3 1 noname -0.3874 5 O4 -8.5163 4.0345 16.4145 O.3 1 noname -0.3869 6 O5 -7.5037 3.3491 14.2542 O.2 1 noname -0.2859 7 O6 -3.7241 0.1006 13.6289 O.2 1 noname -0.2900 8 O7 -3.8630 1.0238 9.1728 O.2 1 noname -0.2900 9 O8 -8.0313 0.3892 5.9846 O.2 1 noname -0.2899 10 O9 -1.5800 3.9570 5.3584 O.2 1 noname -0.2902 11 O10 -7.8801 -1.0431 1.3003 O.2 1 noname -0.2898 12 O11 -5.0567 2.9970 1.7743 O.2 1 noname -0.2911 13 O12 -7.9871 1.4649 -1.3994 O.3 1 noname -0.2184 14 O13 -9.1779 0.8709 0.4176 O.2 1 noname -0.2553 15 N1 -4.0644 0.3321 16.0019 N.3 1 noname -0.0722 16 N2 -7.8431 1.1159 13.4415 N.3 1 noname -0.0701 17 N3 -5.7876 -0.2077 6.5849 N.3 1 noname -0.0663 18 N4 -3.7443 1.5658 6.7968 N.3 1 noname -0.0664 19 N5 -0.9790 0.0800 14.0749 N.3 1 noname 0.0062 20 N6 -8.0677 -0.9036 3.6432 N.3 1 noname -0.0660 21 N7 -2.9700 2.3564 4.2281 N.3 1 noname -0.0684 22 N8 -0.9069 -1.0604 13.4587 N.2 1 noname -0.2162 23 N9 -6.1327 1.2839 3.1065 N.3 1 noname -0.0670 24 N10 -0.0731 -0.9601 12.4804 N.2 1 noname -0.1565 25 N11 2.4227 1.4731 7.0342 N.2 1 noname -0.2644 26 N12 4.6592 1.4241 7.1219 N.3 1 noname -0.1342 27 N13 3.4603 -0.4965 7.2710 N.3 1 noname -0.1342 28 C1 -6.1179 1.9263 17.3656 C.3 1 noname 0.1100 29 C2 -7.4220 2.4892 17.9801 C.3 1 noname 0.1115 30 C3 -6.4209 0.5402 16.6985 C.3 1 noname 0.1002 31 C4 -8.5286 2.6869 16.9017 C.3 1 noname 0.1172 32 C5 -8.4603 1.6166 15.7580 C.3 1 noname 0.1595 33 C6 -5.4442 0.1686 15.5667 C.3 1 noname 0.0318 34 C7 -7.8813 2.1716 14.4372 C.2 1 noname 0.0532 35 C8 -7.1856 1.7199 12.3045 C.3 1 noname 0.0028 36 C9 -7.1603 0.6588 11.2226 C.3 1 noname -0.0401 37 C10 -6.7538 1.3856 9.9644 C.3 1 noname -0.0501 38 C11 -6.5356 0.3057 8.8986 C.3 1 noname -0.0288 39 C12 -5.8300 0.8379 7.6410 C.3 1 noname 0.0878 40 C13 -3.2800 0.2414 14.7888 C.2 1 noname 0.0477 41 C14 -1.8062 0.3496 15.1885 C.3 1 noname 0.1092 42 C15 -4.3826 1.1311 8.0410 C.2 1 noname 0.0493 43 C16 -2.4012 2.1554 6.7871 C.3 1 noname 0.0878 44 C17 -6.9002 -1.2250 4.5183 C.3 1 noname 0.0918 45 C18 -7.0015 -0.2742 5.7356 C.2 1 noname 0.0495 46 C19 -1.2668 1.1265 6.9327 C.3 1 noname -0.0271 47 C20 -7.0919 -2.6469 5.0755 C.3 1 noname -0.0035 48 C21 0.0822 1.8480 6.9099 C.3 1 noname -0.0314 49 C22 -2.2619 2.9125 5.4389 C.2 1 noname 0.0485 50 C23 -0.1578 0.9682 13.5069 C.2 1 noname -0.0514 51 C24 -7.3064 1.0996 2.2365 C.3 1 noname 0.0970 52 C25 -7.1656 -3.5972 3.9695 C.2 1 noname -0.0541 53 C26 -7.7646 -0.3447 2.3305 C.2 1 noname 0.0496 54 C27 1.2104 0.8247 7.0547 C.3 1 noname 0.0419 55 C28 0.4318 0.2830 12.4542 C.2 1 noname 0.0581 56 C29 -4.3798 2.7563 4.1537 C.3 1 noname 0.0766 57 C30 -6.9244 1.4204 0.7901 C.3 1 noname 0.0577 58 C31 -5.1870 2.4072 2.8686 C.2 1 noname 0.0478 59 C32 1.4084 0.8101 11.5056 C.3 1 noname 0.0593 60 C33 -7.3382 -4.9521 4.2276 C.2 1 noname -0.0567 61 C34 -7.0631 -3.1470 2.6584 C.2 1 noname -0.0567 62 C35 2.6993 -0.0061 11.5960 C.3 1 noname -0.0189 63 C36 -7.4083 -5.8567 3.1746 C.2 1 noname -0.0604 64 C37 -7.1333 -4.0517 1.6055 C.2 1 noname -0.0604 65 C38 -8.0881 1.2377 -0.0725 C.2 1 noname 0.1358 66 C39 -7.3059 -5.4065 1.8636 C.2 1 noname -0.0616 67 C40 3.7227 0.5463 10.6018 C.3 1 noname 0.0899 68 C41 3.5042 0.8063 7.1414 C.2 1 noname -0.1445 69 H1 -5.7510 2.6468 16.6254 H 1 noname 0.0656 70 H2 -7.7818 1.7671 18.7185 H 1 noname 0.0657 71 H3 -6.3163 -0.2360 17.4617 H 1 noname 0.0645 72 H4 -9.4928 2.5729 17.4033 H 1 noname 0.0661 73 H5 -9.4819 1.3061 15.5228 H 1 noname 0.0730 74 H6 -5.6304 0.8058 14.7022 H 1 noname 0.0460 75 H7 -5.6150 -0.8366 15.1814 H 1 noname 0.0460 76 H8 -4.9284 2.6715 18.7660 H 1 noname 0.2106 77 H9 -7.9845 4.0485 19.0666 H 1 noname 0.2106 78 H10 -9.2168 4.1436 15.7378 H 1 noname 0.2107 79 H11 -3.7418 0.4712 16.9060 H 1 noname 0.1311 80 H12 -8.1819 0.2104 13.5211 H 1 noname 0.1310 81 H13 -7.7671 2.5754 11.9608 H 1 noname 0.0432 82 H14 -6.2053 2.1243 12.5562 H 1 noname 0.0432 83 H15 -8.1607 0.2450 11.0960 H 1 noname 0.0279 84 H16 -6.4936 -0.1694 11.4627 H 1 noname 0.0279 85 H17 -7.5606 2.0480 9.6507 H 1 noname 0.0268 86 H18 -5.8259 1.9438 10.0891 H 1 noname 0.0268 87 H19 -7.4955 -0.1291 8.6201 H 1 noname 0.0287 88 H20 -5.9034 -0.4871 9.2984 H 1 noname 0.0287 89 H21 -6.2945 1.7711 7.2737 H 1 noname 0.0566 90 H22 -1.5915 -0.3659 15.9823 H 1 noname 0.0587 91 H23 -1.6734 1.3602 15.5746 H 1 noname 0.0587 92 H24 -5.0280 -0.7981 6.4614 H 1 noname 0.1318 93 H25 -2.3317 2.9358 7.5673 H 1 noname 0.0566 94 H26 -5.8714 -1.1600 4.0646 H 1 noname 0.0569 95 H27 -4.2212 1.4613 5.9587 H 1 noname 0.1318 96 H28 -1.3782 0.5941 7.8773 H 1 noname 0.0288 97 H29 -1.3127 0.4159 6.1075 H 1 noname 0.0288 98 H30 -8.0153 -2.6894 5.6531 H 1 noname 0.0337 99 H31 -6.2493 -2.9020 5.7181 H 1 noname 0.0337 100 H32 0.1281 2.5586 7.7351 H 1 noname 0.0286 101 H33 0.1936 2.3804 5.9653 H 1 noname 0.0286 102 H34 -8.9803 -1.0586 3.9330 H 1 noname 0.1319 103 H35 -8.0831 1.7866 2.5726 H 1 noname 0.0571 104 H36 0.0007 1.9364 13.7857 H 1 noname 0.0829 105 H37 1.0990 0.2923 7.9993 H 1 noname 0.0515 106 H38 1.1644 0.1140 6.2295 H 1 noname 0.0515 107 H39 -2.5380 1.7929 3.5673 H 1 noname 0.1316 108 H40 -4.9104 2.3818 5.0290 H 1 noname 0.0529 109 H41 -4.3342 3.8402 4.2593 H 1 noname 0.0529 110 H42 -6.5826 2.4533 0.7251 H 1 noname 0.0394 111 H43 -6.1254 0.7523 0.4686 H 1 noname 0.0394 112 H44 -5.9752 0.6686 3.8397 H 1 noname 0.1318 113 H45 1.0060 0.7429 10.4948 H 1 noname 0.0334 114 H46 1.6202 1.8525 11.7437 H 1 noname 0.0334 115 H47 -7.4134 -5.2824 5.1897 H 1 noname 0.0625 116 H48 -6.9365 -2.1527 2.4690 H 1 noname 0.0625 117 H49 2.4875 -1.0485 11.3578 H 1 noname 0.0297 118 H50 3.1017 0.0611 12.6067 H 1 noname 0.0297 119 H51 -7.5350 -6.8510 3.3640 H 1 noname 0.0622 120 H52 -7.0581 -3.7213 0.6434 H 1 noname 0.0622 121 H53 -7.3573 -6.0704 1.0909 H 1 noname 0.0622 122 H54 3.3203 0.4791 9.5910 H 1 noname 0.0623 123 H55 3.9345 1.5887 10.8400 H 1 noname 0.0623 124 H56 -8.5496 0.9642 -2.0265 H 1 noname 0.2213 125 H57 5.3745 0.7753 7.2137 H 1 noname 0.1267 126 H58 4.7001 2.0565 7.8563 H 1 noname 0.1267 127 H59 4.3629 -0.8452 7.3395 H 1 noname 0.1267 128 H60 2.9636 -0.7252 8.0722 H 1 noname 0.1267 @BOND 1 1 67 1 2 2 30 1 3 2 32 1 4 28 3 1 5 3 76 1 6 29 4 1 7 4 77 1 8 31 5 1 9 5 78 1 10 6 34 2 11 7 40 2 12 8 42 2 13 9 45 2 14 10 49 2 15 11 53 2 16 12 58 2 17 13 65 1 18 13 124 1 19 14 65 2 20 15 33 1 21 15 40 1 22 15 79 1 23 16 34 1 24 16 35 1 25 16 80 1 26 17 39 1 27 17 45 1 28 17 92 1 29 18 42 1 30 18 43 1 31 18 95 1 32 19 22 1 33 19 41 1 34 19 50 1 35 20 44 1 36 20 53 1 37 20 102 1 38 21 49 1 39 21 56 1 40 21 107 1 41 22 24 2 42 23 51 1 43 23 58 1 44 23 112 1 45 24 55 1 46 25 54 1 47 25 68 2 48 26 68 1 49 26 125 1 50 26 126 1 51 27 68 1 52 27 127 1 53 27 128 1 54 28 29 1 55 28 30 1 56 28 69 1 57 29 31 1 58 29 70 1 59 30 33 1 60 30 71 1 61 31 32 1 62 31 72 1 63 32 34 1 64 32 73 1 65 33 74 1 66 33 75 1 67 35 36 1 68 35 81 1 69 35 82 1 70 36 37 1 71 36 83 1 72 36 84 1 73 37 38 1 74 37 85 1 75 37 86 1 76 39 38 1 77 38 87 1 78 38 88 1 79 39 42 1 80 39 89 1 81 40 41 1 82 41 90 1 83 41 91 1 84 43 46 1 85 43 49 1 86 43 93 1 87 44 45 1 88 44 47 1 89 44 94 1 90 46 48 1 91 46 96 1 92 46 97 1 93 47 52 1 94 47 98 1 95 47 99 1 96 48 54 1 97 48 100 1 98 48 101 1 99 50 55 2 100 50 104 1 101 51 53 1 102 51 57 1 103 51 103 1 104 52 60 2 105 52 61 1 106 54 105 1 107 54 106 1 108 55 59 1 109 56 58 1 110 56 108 1 111 56 109 1 112 57 65 1 113 57 110 1 114 57 111 1 115 59 62 1 116 59 113 1 117 59 114 1 118 60 63 1 119 60 115 1 120 61 64 2 121 61 116 1 122 62 67 1 123 62 117 1 124 62 118 1 125 63 66 2 126 63 119 1 127 64 66 1 128 64 120 1 129 66 121 1 130 67 122 1 131 67 123 1 @SUBSTRUCTURE 1 noname 1