@MOLECULE 178360 80 85 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4331 2.4415 -7.7293 F 1 noname -0.1580 2 C1 0.7249 2.0132 -7.3191 C.2 1 noname 0.0539 3 C2 1.5540 1.2107 -8.1625 C.2 1 noname 0.0417 4 C3 1.2100 2.3333 -6.0019 C.2 1 noname 0.0296 5 N1 1.1977 1.1195 -9.4754 N.3 1 noname -0.1225 6 C4 2.7544 0.5704 -7.6838 C.2 1 noname -0.0114 7 C5 2.5197 1.8512 -5.5901 C.2 1 noname -0.0140 8 C6 2.0905 1.0478 -10.5814 C.2 1 noname 0.0410 9 C7 3.2074 0.8927 -6.4026 C.2 1 noname -0.0241 10 C8 3.2164 2.2667 -4.3988 C.2 1 noname 0.0740 11 O1 3.2975 1.3677 -10.6372 O.2 1 noname -0.2741 12 N2 1.2500 0.5137 -11.6180 N.3 1 noname -0.0552 13 N3 2.4131 2.3874 -3.3330 N.2 1 noname -0.2347 14 C9 4.6299 2.5084 -4.2307 C.2 1 noname 0.0430 15 C10 2.1365 0.4233 -12.7781 C.3 1 noname 0.0306 16 C11 2.8185 2.7001 -2.0775 C.2 1 noname 0.1041 17 C12 5.5940 2.4267 -5.3668 C.2 1 noname 0.0384 18 C13 5.0939 2.8124 -2.9153 C.2 1 noname 0.1077 19 C14 1.4173 0.0635 -14.0000 C.2 1 noname -0.0279 20 N4 4.1683 2.8912 -1.9125 N.2 1 noname -0.2059 21 N5 1.8778 2.8328 -1.0656 N.3 1 noname -0.0527 22 O2 5.7331 1.4154 -6.0882 O.2 1 noname -0.2883 23 N6 6.3669 3.6756 -5.5445 N.3 1 noname -0.0608 24 O3 6.4470 2.9305 -2.5730 O.3 1 noname -0.2253 25 C15 2.1468 -0.0695 -15.2076 C.2 1 noname 0.0130 26 C16 -0.0020 -0.1499 -14.0053 C.2 1 noname -0.0237 27 C17 0.5862 3.4652 -1.3921 C.3 1 noname 0.0325 28 C18 2.2252 2.3964 0.2970 C.3 1 noname 0.0325 29 C19 7.6020 3.6639 -4.7309 C.3 1 noname 0.0353 30 C20 5.9762 4.7405 -6.3820 C.3 1 noname 0.0034 31 C21 7.3129 3.9064 -3.2277 C.3 1 noname 0.0843 32 N7 1.4388 -0.4049 -16.3435 N.2 1 noname -0.2249 33 C22 -0.7081 -0.4938 -15.1852 C.2 1 noname 0.0058 34 C23 -0.2039 3.9432 -0.1187 C.3 1 noname 0.0713 35 C24 1.2402 2.9592 1.3916 C.3 1 noname 0.0713 36 C25 5.1173 5.7259 -5.5870 C.3 1 noname -0.0519 37 C26 8.6347 4.0087 -2.4641 C.3 1 noname -0.0342 38 C27 6.5480 5.2302 -3.1703 C.3 1 noname -0.0342 39 C28 0.0688 -0.6153 -16.3652 C.2 1 noname 0.0588 40 O4 0.7448 4.2411 0.9361 O.3 1 noname -0.3721 41 C29 -1.0289 2.8046 0.5054 C.3 1 noname -0.0229 42 C30 -0.0641 2.1447 1.5137 C.3 1 noname -0.0229 43 O5 -0.5351 -0.9409 -17.5278 O.3 1 noname -0.2444 44 C31 -0.5516 -2.3533 -17.6733 C.3 1 noname 0.0440 45 H1 0.5960 2.9306 -5.3279 H 1 noname 0.0660 46 H2 0.2014 1.1040 -9.6404 H 1 noname 0.1386 47 H3 3.3127 -0.1488 -8.2831 H 1 noname 0.0640 48 H4 4.1034 0.3930 -6.0344 H 1 noname 0.0630 49 H5 0.2741 0.2630 -11.5482 H 1 noname 0.1327 50 H6 2.5272 1.4278 -12.9405 H 1 noname 0.0484 51 H7 2.8199 -0.4010 -12.5743 H 1 noname 0.0484 52 H8 3.2248 0.0823 -15.2614 H 1 noname 0.0843 53 H9 -0.5652 -0.0468 -13.0778 H 1 noname 0.0628 54 H10 0.8489 4.3564 -1.9621 H 1 noname 0.0462 55 H11 -0.0012 2.6740 -1.8579 H 1 noname 0.0462 56 H12 2.1061 1.3130 0.2800 H 1 noname 0.0462 57 H13 3.2052 2.8340 0.4870 H 1 noname 0.0462 58 H14 7.9974 2.6521 -4.8213 H 1 noname 0.0465 59 H15 8.1885 4.5118 -5.0846 H 1 noname 0.0465 60 H16 6.9022 5.2440 -6.6595 H 1 noname 0.0433 61 H17 5.3502 4.2879 -7.1511 H 1 noname 0.0433 62 H18 -1.7860 -0.6556 -15.1853 H 1 noname 0.0667 63 H19 -0.8057 4.8119 -0.3856 H 1 noname 0.0616 64 H20 1.7794 3.0224 2.3368 H 1 noname 0.0616 65 H21 5.2642 5.5574 -4.5202 H 1 noname 0.0243 66 H22 5.4088 6.7460 -5.8372 H 1 noname 0.0243 67 H23 4.0670 5.5765 -5.8372 H 1 noname 0.0243 68 H24 8.4373 3.9934 -1.3923 H 1 noname 0.0260 69 H25 9.2730 3.1655 -2.7280 H 1 noname 0.0260 70 H26 9.1357 4.9401 -2.7280 H 1 noname 0.0260 71 H27 6.3856 5.5112 -2.1297 H 1 noname 0.0260 72 H28 7.1273 6.0065 -3.6701 H 1 noname 0.0260 73 H29 5.5861 5.1161 -3.6701 H 1 noname 0.0260 74 H30 -1.8464 3.2548 1.0686 H 1 noname 0.0294 75 H31 -1.2425 2.0786 -0.2791 H 1 noname 0.0294 76 H32 0.1413 1.1324 1.1656 H 1 noname 0.0294 77 H33 -0.4654 2.3061 2.5142 H 1 noname 0.0294 78 H34 -0.5571 -2.8200 -16.6882 H 1 noname 0.0535 79 H35 -1.4452 -2.6517 -18.2216 H 1 noname 0.0535 80 H36 0.3347 -2.6725 -18.2216 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 1 20 16 20 2 21 16 21 1 22 17 22 2 23 17 23 1 24 18 24 1 25 18 20 1 26 19 25 2 27 19 26 1 28 21 27 1 29 21 28 1 30 23 29 1 31 23 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 34 1 36 28 35 1 37 29 31 1 38 30 36 1 39 31 37 1 40 31 38 1 41 32 39 2 42 33 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 40 1 47 39 43 1 48 41 42 1 49 43 44 1 50 4 45 1 51 5 46 1 52 6 47 1 53 9 48 1 54 12 49 1 55 15 50 1 56 15 51 1 57 25 52 1 58 26 53 1 59 27 54 1 60 27 55 1 61 28 56 1 62 28 57 1 63 29 58 1 64 29 59 1 65 30 60 1 66 30 61 1 67 33 62 1 68 34 63 1 69 35 64 1 70 36 65 1 71 36 66 1 72 36 67 1 73 37 68 1 74 37 69 1 75 37 70 1 76 38 71 1 77 38 72 1 78 38 73 1 79 41 74 1 80 41 75 1 81 42 76 1 82 42 77 1 83 44 78 1 84 44 79 1 85 44 80 1 @SUBSTRUCTURE 1 noname 1