@MOLECULE 178343 78 83 1 SMALL USER_CHARGES @ATOM 1 F1 -1.9412 3.1514 -9.0480 F 1 noname -0.1580 2 C1 -0.9893 2.8268 -8.2227 C.2 1 noname 0.0539 3 C2 0.0511 1.9405 -8.6251 C.2 1 noname 0.0417 4 C3 -0.9652 3.3573 -6.8797 C.2 1 noname 0.0296 5 N1 0.0857 1.5957 -9.9537 N.3 1 noname -0.1226 6 C4 1.0297 1.4422 -7.6995 C.2 1 noname -0.0114 7 C5 0.1159 2.9811 -5.9968 C.2 1 noname -0.0140 8 C6 1.2467 1.2710 -10.7029 C.2 1 noname 0.0405 9 C7 1.0293 1.9602 -6.3992 C.2 1 noname -0.0241 10 C8 0.3381 3.5847 -4.7099 C.2 1 noname 0.0740 11 O1 2.4235 1.4356 -10.3148 O.2 1 noname -0.2743 12 N2 0.8652 0.7267 -11.9699 N.3 1 noname -0.0565 13 N3 -0.7780 3.8600 -4.0041 N.2 1 noname -0.2347 14 C9 1.6114 3.8818 -4.0989 C.2 1 noname 0.0430 15 C10 2.1861 0.4107 -12.4868 C.3 1 noname 0.0304 16 C11 -0.8078 4.3747 -2.7507 C.2 1 noname 0.1041 17 C12 2.8898 3.6460 -4.8223 C.2 1 noname 0.0384 18 C13 1.6120 4.3959 -2.7689 C.2 1 noname 0.1077 19 C14 1.9757 -0.0957 -13.9087 C.3 1 noname 0.0706 20 N4 0.4085 4.6129 -2.1667 N.2 1 noname -0.2059 21 N5 -2.0344 4.6464 -2.1583 N.3 1 noname -0.0527 22 O2 3.2225 2.5382 -5.2959 O.2 1 noname -0.2883 23 N6 3.7172 4.8512 -4.9201 N.3 1 noname -0.0608 24 O3 2.7733 4.5940 -2.0131 O.3 1 noname -0.2253 25 O4 3.1874 -0.3316 -14.6027 O.3 1 noname -0.3767 26 C15 1.2655 -1.4600 -13.9089 C.3 1 noname -0.0233 27 C16 -3.1119 5.1894 -3.0018 C.3 1 noname 0.0325 28 C17 -2.1961 4.4270 -0.7110 C.3 1 noname 0.0325 29 C18 4.6090 4.9614 -3.7505 C.3 1 noname 0.0353 30 C19 3.6679 5.7760 -5.9833 C.3 1 noname 0.0034 31 C20 3.8501 5.4448 -2.4892 C.3 1 noname 0.0843 32 C21 2.6137 -0.9938 -15.7368 C.3 1 noname 0.0472 33 C22 1.5100 -1.9566 -15.3051 C.3 1 noname -0.0271 34 C23 -4.2746 5.8474 -2.1705 C.3 1 noname 0.0713 35 C24 -3.4723 5.1420 -0.1232 C.3 1 noname 0.0713 36 C25 2.6379 6.8623 -5.6669 C.3 1 noname -0.0519 37 C26 4.8482 5.6870 -1.3551 C.3 1 noname -0.0342 38 C27 3.1747 6.7535 -2.9036 C.3 1 noname -0.0342 39 O5 -3.7346 6.3266 -0.9137 O.3 1 noname -0.3721 40 C28 -5.3077 4.8099 -1.6981 C.3 1 noname -0.0229 41 C29 -4.7720 4.3374 -0.3295 C.3 1 noname -0.0229 42 H1 -1.7507 4.0313 -6.5378 H 1 noname 0.0660 43 H2 -0.8124 1.5797 -10.4155 H 1 noname 0.1386 44 H3 1.7605 0.6834 -7.9793 H 1 noname 0.0640 45 H4 1.7527 1.5618 -5.6877 H 1 noname 0.0630 46 H5 -0.0522 0.6037 -12.3742 H 1 noname 0.1324 47 H6 2.7358 1.3505 -12.5375 H 1 noname 0.0460 48 H7 2.5693 -0.4131 -11.8847 H 1 noname 0.0460 49 H8 1.4563 0.7021 -14.4396 H 1 noname 0.0616 50 H9 1.7894 -2.1239 -13.2213 H 1 noname 0.0294 51 H10 0.1943 -1.2936 -13.7959 H 1 noname 0.0294 52 H11 -2.6384 5.9834 -3.5792 H 1 noname 0.0462 53 H12 -3.5301 4.3208 -3.5104 H 1 noname 0.0462 54 H13 -2.3499 3.3528 -0.6083 H 1 noname 0.0462 55 H14 -1.3233 4.8983 -0.2593 H 1 noname 0.0462 56 H15 4.9501 3.9456 -3.5510 H 1 noname 0.0465 57 H16 5.3296 5.7373 -4.0092 H 1 noname 0.0465 58 H17 4.6540 6.2397 -6.0083 H 1 noname 0.0433 59 H18 3.3104 5.2088 -6.8427 H 1 noname 0.0433 60 H19 2.1494 -0.2039 -16.3271 H 1 noname 0.0566 61 H20 3.4219 -1.5887 -16.1622 H 1 noname 0.0566 62 H21 1.9210 -2.9645 -15.2475 H 1 noname 0.0291 63 H22 0.6184 -1.7649 -15.9022 H 1 noname 0.0291 64 H23 -4.7160 6.6493 -2.7624 H 1 noname 0.0616 65 H24 -3.2829 5.3639 0.9270 H 1 noname 0.0616 66 H25 2.5395 6.9660 -4.5863 H 1 noname 0.0243 67 H26 2.9660 7.8097 -6.0945 H 1 noname 0.0243 68 H27 1.6744 6.5850 -6.0945 H 1 noname 0.0243 69 H28 5.1927 4.7298 -0.9637 H 1 noname 0.0260 70 H29 5.6996 6.2518 -1.7348 H 1 noname 0.0260 71 H30 4.3634 6.2518 -0.5589 H 1 noname 0.0260 72 H31 2.8866 7.3117 -2.0128 H 1 noname 0.0260 73 H32 3.8690 7.3488 -3.4967 H 1 noname 0.0260 74 H33 2.2873 6.5325 -3.4967 H 1 noname 0.0260 75 H34 -6.2500 5.3307 -1.5280 H 1 noname 0.0294 76 H35 -5.2687 3.9638 -2.3841 H 1 noname 0.0294 77 H36 -4.5016 3.2855 -0.4222 H 1 noname 0.0294 78 H37 -5.4835 4.6520 0.4340 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 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 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 25 32 1 34 26 33 1 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 33 1 42 34 39 1 43 34 40 1 44 35 41 1 45 35 39 1 46 40 41 1 47 4 42 1 48 5 43 1 49 6 44 1 50 9 45 1 51 12 46 1 52 15 47 1 53 15 48 1 54 19 49 1 55 26 50 1 56 26 51 1 57 27 52 1 58 27 53 1 59 28 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 32 60 1 66 32 61 1 67 33 62 1 68 33 63 1 69 34 64 1 70 35 65 1 71 36 66 1 72 36 67 1 73 36 68 1 74 37 69 1 75 37 70 1 76 37 71 1 77 38 72 1 78 38 73 1 79 38 74 1 80 40 75 1 81 40 76 1 82 41 77 1 83 41 78 1 @SUBSTRUCTURE 1 noname 1