@MOLECULE 178235 73 77 1 SMALL USER_CHARGES @ATOM 1 F1 -0.2772 2.4327 -7.7070 F 1 noname -0.1578 2 C1 0.9028 2.0325 -7.3326 C.2 1 noname 0.0558 3 C2 1.6452 1.1928 -8.1547 C.2 1 noname 0.0423 4 C3 1.4211 2.4446 -6.1104 C.2 1 noname 0.0299 5 N1 1.1455 0.7956 -9.3329 N.3 1 noname -0.0974 6 C4 2.9058 0.7653 -7.7547 C.2 1 noname -0.0096 7 C5 2.6817 2.0170 -5.7104 C.2 1 noname -0.0125 8 C6 1.9702 0.5303 -10.3552 C.2 1 noname 0.1311 9 C7 3.4241 1.1773 -6.5325 C.2 1 noname -0.0238 10 C8 3.2000 2.4291 -4.4882 C.2 1 noname 0.0740 11 O1 1.5042 0.1598 -11.4543 O.2 1 noname -0.2322 12 O2 3.3045 0.6633 -10.1982 O.3 1 noname -0.1862 13 N2 2.3933 2.7054 -3.4338 N.2 1 noname -0.2346 14 C9 4.5740 2.5769 -4.2916 C.2 1 noname 0.0430 15 C10 4.1784 0.3823 -11.2815 C.3 1 noname 0.0835 16 C11 2.8362 3.1158 -2.2072 C.2 1 noname 0.1041 17 C12 5.4069 2.2871 -5.4693 C.2 1 noname 0.0384 18 C13 5.0834 2.9483 -3.0237 C.2 1 noname 0.1077 19 C14 5.6259 0.6103 -10.8414 C.3 1 noname 0.0753 20 N3 4.1898 3.2026 -2.0127 N.2 1 noname -0.2059 21 N4 1.8919 3.4361 -1.2343 N.3 1 noname -0.0527 22 O3 5.3593 1.2204 -6.1192 O.2 1 noname -0.2883 23 N5 6.3021 3.4091 -5.7860 N.3 1 noname -0.0608 24 O4 6.4430 2.9963 -2.6971 O.3 1 noname -0.2253 25 O5 6.4998 0.3292 -11.9248 O.3 1 noname -0.3909 26 C15 5.8036 2.0666 -10.4074 C.3 1 noname -0.0367 27 C16 0.6594 4.1085 -1.6677 C.3 1 noname 0.0325 28 C17 2.1249 3.0576 0.1677 C.3 1 noname 0.0325 29 C18 7.5343 3.1396 -5.0430 C.3 1 noname 0.0353 30 C19 6.0319 4.5093 -6.6255 C.3 1 noname 0.0034 31 C20 7.4102 3.6484 -3.5721 C.3 1 noname 0.0843 32 C21 -0.1214 4.7960 -0.4844 C.3 1 noname 0.0713 33 C22 1.1970 3.8631 1.1634 C.3 1 noname 0.0713 34 C23 5.4143 5.6404 -5.8010 C.3 1 noname -0.0519 35 C24 8.7891 3.6332 -2.9092 C.3 1 noname -0.0342 36 C25 6.9030 5.0859 -3.7034 C.3 1 noname -0.0342 37 O6 0.8303 5.1264 0.5540 O.3 1 noname -0.3721 38 C26 -1.0708 3.8375 0.2574 C.3 1 noname -0.0229 39 C27 -0.1900 3.2218 1.3656 C.3 1 noname -0.0229 40 H1 0.8389 3.1030 -5.4657 H 1 noname 0.0660 41 H2 0.1473 0.6961 -9.4504 H 1 noname 0.1397 42 H3 3.4880 0.1068 -8.3994 H 1 noname 0.0640 43 H4 4.4127 0.8420 -6.2188 H 1 noname 0.0630 44 H5 4.0519 -0.6803 -11.4890 H 1 noname 0.0600 45 H6 3.9383 1.1195 -12.0476 H 1 noname 0.0600 46 H7 5.9141 -0.0795 -10.0482 H 1 noname 0.0621 47 H8 6.5843 -0.6213 -12.0295 H 1 noname 0.2105 48 H9 5.8105 2.1231 -9.3189 H 1 noname 0.0257 49 H10 6.7469 2.4494 -10.7971 H 1 noname 0.0257 50 H11 4.9800 2.6650 -10.7971 H 1 noname 0.0257 51 H12 0.9980 4.9007 -2.3355 H 1 noname 0.0462 52 H13 0.0277 3.3066 -2.0497 H 1 noname 0.0462 53 H14 1.8357 2.0082 0.2258 H 1 noname 0.0462 54 H15 3.1551 3.3509 0.3691 H 1 noname 0.0462 55 H16 7.6212 2.0535 -5.0113 H 1 noname 0.0465 56 H17 8.3045 3.7338 -5.5348 H 1 noname 0.0465 57 H18 7.0050 4.8434 -6.9854 H 1 noname 0.0433 58 H19 5.2816 4.1553 -7.3324 H 1 noname 0.0433 59 H20 -0.6410 5.6685 -0.8803 H 1 noname 0.0616 60 H21 1.7465 3.9851 2.0968 H 1 noname 0.0616 61 H22 5.5330 5.4230 -4.7395 H 1 noname 0.0243 62 H23 5.9160 6.5786 -6.0380 H 1 noname 0.0243 63 H24 4.3538 5.7256 -6.0380 H 1 noname 0.0243 64 H25 8.6713 3.6345 -1.8256 H 1 noname 0.0260 65 H26 9.3293 2.7373 -3.2149 H 1 noname 0.0260 66 H27 9.3489 4.5171 -3.2149 H 1 noname 0.0260 67 H28 6.7533 5.5104 -2.7107 H 1 noname 0.0260 68 H29 7.6365 5.6818 -4.2465 H 1 noname 0.0260 69 H30 5.9580 5.0896 -4.2465 H 1 noname 0.0260 70 H31 -1.8442 4.4373 0.7371 H 1 noname 0.0294 71 H32 -1.3485 3.0409 -0.4328 H 1 noname 0.0294 72 H33 -0.0960 2.1550 1.1627 H 1 noname 0.0294 73 H34 -0.5768 3.5618 2.3263 H 1 noname 0.0294 @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 19 15 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 1 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 27 32 1 34 28 33 1 35 29 31 1 36 30 34 1 37 31 35 1 38 31 36 1 39 32 37 1 40 32 38 1 41 33 39 1 42 33 37 1 43 38 39 1 44 4 40 1 45 5 41 1 46 6 42 1 47 9 43 1 48 15 44 1 49 15 45 1 50 19 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 32 59 1 64 33 60 1 65 34 61 1 66 34 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 35 66 1 71 36 67 1 72 36 68 1 73 36 69 1 74 38 70 1 75 38 71 1 76 39 72 1 77 39 73 1 @SUBSTRUCTURE 1 noname 1