@MOLECULE DB02313 84 86 1 SMALL USER_CHARGES @ATOM 1 F1 -4.8108 3.1731 -1.4257 F 1 noname -0.1655 2 C1 -3.5861 3.5990 -1.3187 C.2 1 noname 0.0228 3 C2 -2.5480 2.6477 -1.0562 C.2 1 noname -0.0073 4 C3 -3.3297 5.0026 -1.4685 C.2 1 noname -0.0073 5 C4 -1.2084 3.1212 -0.9242 C.2 1 noname -0.0405 6 C5 -1.9901 5.4729 -1.3251 C.2 1 noname -0.0405 7 C6 -0.9481 4.5293 -1.0311 C.2 1 noname -0.0570 8 C7 0.4150 5.0185 -0.7516 C.3 1 noname -0.0170 9 C8 0.6177 5.4063 0.7300 C.3 1 noname 0.0340 10 C9 0.4391 4.2442 1.5818 C.2 1 noname 0.0201 11 C10 2.0115 6.0358 0.8684 C.3 1 noname 0.0184 12 O1 1.2781 3.2294 1.4892 O.3 1 noname -0.2644 13 N1 -0.5175 4.1963 2.4147 N.2 1 noname -0.2281 14 C11 2.2671 6.5382 2.3020 C.2 1 noname 0.1458 15 C12 -0.7036 3.0820 3.2265 C.3 1 noname 0.0538 16 O2 1.3434 6.5942 3.1424 O.2 1 noname -0.2927 17 C13 3.6978 6.9682 2.6628 C.3 1 noname 0.0754 18 C14 -0.4629 3.3552 4.7310 C.3 1 noname -0.0200 19 C15 -2.1416 2.5866 3.0433 C.3 1 noname -0.0212 20 N2 3.5959 7.3189 4.0861 N.3 1 noname -0.0587 21 C16 4.7611 5.8571 2.5365 C.3 1 noname -0.0241 22 C17 0.7720 4.2341 5.0028 C.3 1 noname 0.0268 23 C18 -3.1177 3.6949 3.4429 C.3 1 noname 0.0357 24 C19 4.1748 8.6570 4.3351 C.2 1 noname 0.0572 25 C20 6.1317 6.4166 2.9228 C.3 1 noname -0.0608 26 C21 4.8041 5.3541 1.0922 C.3 1 noname -0.0608 27 C22 0.8414 4.8403 6.2870 C.2 1 noname 0.0187 28 C23 2.1385 3.5709 4.8797 C.3 1 noname -0.0229 29 C24 -4.4881 3.2227 3.2683 C.2 1 noname 0.1399 30 O3 5.0192 9.2016 3.5915 O.2 1 noname -0.2818 31 C25 3.6383 9.2752 5.5659 C.2 1 noname 0.1035 32 O4 -0.1980 5.1331 7.0462 O.3 1 noname -0.2648 33 N3 2.0606 5.0585 6.5947 N.2 1 noname -0.2307 34 C26 2.9573 4.5942 5.6587 C.3 1 noname 0.0422 35 O5 -5.2593 3.8181 2.4851 O.2 1 noname -0.2542 36 O6 -4.9225 2.1432 3.9527 O.3 1 noname -0.2073 37 N4 4.0471 10.4754 5.9853 N.2 1 noname -0.1225 38 C27 2.6780 8.7981 6.4583 C.2 1 noname 0.0659 39 C28 -6.2554 1.6840 3.7829 C.3 1 noname 0.0536 40 O7 3.4181 10.7761 7.0858 O.3 1 noname -0.3066 41 C29 2.5708 9.7887 7.4241 C.2 1 noname 0.0996 42 C30 -6.4883 0.4564 4.6659 C.3 1 noname -0.0409 43 C31 1.6974 9.7633 8.5938 C.3 1 noname 0.0590 44 H1 -2.7728 1.5856 -0.9589 H 1 noname 0.0653 45 H2 -4.1387 5.6995 -1.6875 H 1 noname 0.0653 46 H3 -0.3956 2.4176 -0.7442 H 1 noname 0.0626 47 H4 -1.7668 6.5338 -1.4380 H 1 noname 0.0626 48 H5 1.0697 4.1700 -0.9502 H 1 noname 0.0323 49 H6 0.5159 5.9332 -1.3359 H 1 noname 0.0323 50 H7 -0.1412 6.0964 1.0986 H 1 noname 0.0397 51 H8 2.7277 5.2334 0.6916 H 1 noname 0.0354 52 H9 2.0127 6.9182 0.2285 H 1 noname 0.0354 53 H10 1.5219 2.9344 2.3696 H 1 noname 0.2195 54 H11 0.0610 2.4075 2.8412 H 1 noname 0.0552 55 H12 4.0203 7.7866 2.0190 H 1 noname 0.0554 56 H13 -1.3210 3.9338 5.0729 H 1 noname 0.0296 57 H14 -0.2440 2.3870 5.1814 H 1 noname 0.0296 58 H15 -2.2818 2.4140 1.9762 H 1 noname 0.0293 59 H16 -2.2861 1.7702 3.7509 H 1 noname 0.0293 60 H17 3.1864 6.7246 4.7927 H 1 noname 0.1322 61 H18 4.5122 5.0277 3.1985 H 1 noname 0.0317 62 H19 0.6044 5.0148 4.2608 H 1 noname 0.0391 63 H20 -2.9954 3.8717 4.5115 H 1 noname 0.0373 64 H21 -2.9911 4.5155 2.7367 H 1 noname 0.0373 65 H22 6.2170 6.4515 4.0089 H 1 noname 0.0234 66 H23 6.9137 5.7746 2.5173 H 1 noname 0.0234 67 H24 6.2409 7.4225 2.5173 H 1 noname 0.0234 68 H25 4.8043 4.2641 1.0869 H 1 noname 0.0234 69 H26 3.9298 5.7199 0.5539 H 1 noname 0.0234 70 H27 5.7090 5.7199 0.6069 H 1 noname 0.0234 71 H28 2.1280 2.6302 5.4302 H 1 noname 0.0293 72 H29 2.4490 3.5876 3.8351 H 1 noname 0.0293 73 H30 0.0511 5.0630 7.9707 H 1 noname 0.2195 74 H31 3.7486 4.0865 6.2103 H 1 noname 0.0515 75 H32 3.1985 5.4383 5.0127 H 1 noname 0.0515 76 H33 2.1308 7.8566 6.4112 H 1 noname 0.0672 77 H34 -6.8899 2.4901 4.1512 H 1 noname 0.0570 78 H35 -6.3240 1.3688 2.7417 H 1 noname 0.0570 79 H36 -6.4331 0.7476 5.7148 H 1 noname 0.0254 80 H37 -7.4733 0.0394 4.4560 H 1 noname 0.0254 81 H38 -5.7245 -0.2924 4.4560 H 1 noname 0.0254 82 H39 1.4908 8.7294 8.8705 H 1 noname 0.0301 83 H40 2.1878 10.2707 9.4245 H 1 noname 0.0301 84 H41 0.7616 10.2707 8.3596 H 1 noname 0.0301 @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 9 8 1 10 9 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 1 15 15 13 1 16 14 16 2 17 14 17 1 18 15 18 1 19 15 19 1 20 17 20 1 21 17 21 1 22 22 18 1 23 19 23 1 24 20 24 1 25 21 25 1 26 21 26 1 27 22 27 1 28 22 28 1 29 23 29 1 30 24 30 2 31 24 31 1 32 27 32 1 33 27 33 2 34 28 34 1 35 29 35 2 36 29 36 1 37 31 37 2 38 31 38 1 39 33 34 1 40 36 39 1 41 37 40 1 42 38 41 2 43 39 42 1 44 40 41 1 45 41 43 1 46 3 44 1 47 4 45 1 48 5 46 1 49 6 47 1 50 8 48 1 51 8 49 1 52 9 50 1 53 11 51 1 54 11 52 1 55 12 53 1 56 15 54 1 57 17 55 1 58 18 56 1 59 18 57 1 60 19 58 1 61 19 59 1 62 20 60 1 63 21 61 1 64 22 62 1 65 23 63 1 66 23 64 1 67 25 65 1 68 25 66 1 69 25 67 1 70 26 68 1 71 26 69 1 72 26 70 1 73 28 71 1 74 28 72 1 75 32 73 1 76 34 74 1 77 34 75 1 78 38 76 1 79 39 77 1 80 39 78 1 81 42 79 1 82 42 80 1 83 42 81 1 84 43 82 1 85 43 83 1 86 43 84 1 @SUBSTRUCTURE 1 noname 1