@MOLECULE 119025788 75 80 1 SMALL USER_CHARGES @ATOM 1 I1 5.0039 -6.1745 -9.8039 I 1 noname -0.0442 2 F1 0.0383 -7.4795 -8.1987 F 1 noname -0.1615 3 O1 -3.8598 4.9236 -3.3030 O.3 1 noname -0.3435 4 O2 -0.6271 -4.1796 -5.8234 O.2 1 noname -0.2810 5 O3 -0.7766 0.0589 -4.5012 O.2 1 noname -0.2610 6 O4 -0.5734 4.3767 -4.7350 O.3 1 noname -0.3860 7 O5 -0.6662 7.2486 -4.5467 O.3 1 noname -0.3873 8 O6 -2.8619 7.9846 -2.5134 O.3 1 noname -0.3869 9 O7 -2.2852 -1.6926 -11.3443 O.2 1 noname -0.2896 10 O8 -6.1762 5.4694 -4.9249 O.3 1 noname -0.2098 11 O9 -4.8092 6.8864 -5.9179 O.2 1 noname -0.2442 12 N1 -0.8914 -2.0767 -5.1119 N.3 1 noname 0.1032 13 N2 -1.3645 -0.3166 -6.7056 N.3 1 noname -0.1035 14 N3 -1.7710 -3.2705 -9.7866 N.3 1 noname 0.0305 15 N4 -3.7629 3.7128 -5.3228 N.3 1 noname -0.1244 16 N5 -0.9072 -4.8638 -8.2722 N.3 1 noname -0.0103 17 C1 -0.8061 -2.5528 -3.7284 C.3 1 noname 0.0267 18 C2 -2.1293 -3.1905 -3.2460 C.3 1 noname -0.0350 19 C3 -1.6233 -1.9214 -2.5766 C.3 1 noname -0.0350 20 C4 -0.9303 -3.0032 -6.1139 C.2 1 noname 0.0857 21 C5 -0.9941 -0.7621 -5.4460 C.2 1 noname 0.0963 22 C6 -1.2816 -2.6355 -7.4396 C.2 1 noname 0.0598 23 C7 -1.5611 -1.2373 -7.7853 C.2 1 noname 0.0638 24 C8 -1.7945 5.1178 -4.7123 C.3 1 noname 0.1224 25 C9 -1.6187 6.4147 -3.8855 C.3 1 noname 0.1128 26 C10 -2.9959 4.2232 -4.2221 C.3 1 noname 0.1419 27 C11 -2.9563 7.2038 -3.7063 C.3 1 noname 0.1185 28 C12 -1.4062 -3.6036 -8.4865 C.2 1 noname -0.0679 29 C13 -1.6614 1.0635 -6.8198 C.2 1 noname -0.0196 30 C14 -4.2234 6.2748 -3.6545 C.3 1 noname 0.1733 31 C15 -2.0607 -0.9190 -9.1762 C.2 1 noname 0.0748 32 C16 -2.0223 -1.9660 -10.1301 C.2 1 noname 0.0567 33 C17 -2.7127 1.6243 -6.0374 C.2 1 noname -0.0339 34 C18 -3.1666 2.9430 -6.2486 C.2 1 noname -0.0244 35 C19 -1.0158 1.9567 -7.7206 C.2 1 noname -0.0571 36 C20 -2.7087 0.3845 -9.6555 C.3 1 noname -0.0332 37 C21 -5.0811 6.2584 -4.8713 C.2 1 noname 0.1514 38 C22 -2.8239 3.5948 -7.4437 C.2 1 noname -0.0607 39 C23 -1.8909 -4.3178 -10.7953 C.3 1 noname 0.0006 40 C24 -1.6852 3.1393 -8.1267 C.2 1 noname -0.0547 41 C25 0.3766 -5.1705 -8.6277 C.2 1 noname 0.0209 42 C26 0.8333 -6.5034 -8.5585 C.2 1 noname 0.0252 43 C27 1.2712 -4.1701 -9.0843 C.2 1 noname -0.0360 44 C28 2.1663 -6.8079 -8.9067 C.2 1 noname 0.0124 45 C29 2.5874 -4.4714 -9.4297 C.2 1 noname -0.0412 46 C30 3.0442 -5.7921 -9.3345 C.2 1 noname -0.0345 47 H1 0.0420 -3.1969 -3.4515 H 1 noname 0.0478 48 H2 -3.0115 -3.0652 -3.8852 H 1 noname 0.0283 49 H3 -2.2528 -1.0483 -2.7738 H 1 noname 0.0283 50 H4 -1.2192 -2.0593 -1.5690 H 1 noname 0.0283 51 H5 -2.0575 -4.0831 -2.6205 H 1 noname 0.0283 52 H6 -1.9645 5.4505 -5.7382 H 1 noname 0.0671 53 H7 -1.2029 6.1383 -2.9105 H 1 noname 0.0657 54 H8 -2.6157 3.3555 -3.6767 H 1 noname 0.0809 55 H9 -3.0614 7.9280 -4.5203 H 1 noname 0.0662 56 H10 -4.8593 6.5972 -2.8282 H 1 noname 0.0743 57 H11 -4.6038 4.1326 -5.5481 H 1 noname 0.1308 58 H12 -3.1635 1.0785 -5.3088 H 1 noname 0.0656 59 H13 -0.1174 1.7227 -8.1638 H 1 noname 0.0639 60 H14 -3.5106 0.1409 -10.3714 H 1 noname 0.0282 61 H15 -3.1255 1.1327 -8.9452 H 1 noname 0.0282 62 H16 -1.9698 0.8749 -10.2893 H 1 noname 0.0282 63 H17 -1.5130 -5.5201 -8.6505 H 1 noname 0.1353 64 H18 -0.3176 4.1404 -3.8189 H 1 noname 0.2107 65 H19 -0.5441 8.0749 -4.0342 H 1 noname 0.2106 66 H20 -3.3252 4.4349 -7.7486 H 1 noname 0.0639 67 H21 -2.6470 -5.0381 -10.4831 H 1 noname 0.0403 68 H22 -2.1829 -3.8739 -11.7470 H 1 noname 0.0403 69 H23 -0.9322 -4.8238 -10.9094 H 1 noname 0.0403 70 H24 -2.1112 8.6098 -2.5908 H 1 noname 0.2107 71 H25 -1.3683 3.6771 -8.9377 H 1 noname 0.0623 72 H26 -6.6803 5.4226 -5.7658 H 1 noname 0.2214 73 H27 0.9742 -3.2001 -9.1843 H 1 noname 0.0640 74 H28 2.5067 -7.7719 -8.8509 H 1 noname 0.0665 75 H29 3.2071 -3.7234 -9.7455 H 1 noname 0.0634 @BOND 1 1 46 1 2 2 42 1 3 3 26 1 4 3 30 1 5 4 20 2 6 5 21 2 7 24 6 1 8 6 64 1 9 25 7 1 10 7 65 1 11 27 8 1 12 8 70 1 13 9 32 2 14 10 37 1 15 10 72 1 16 11 37 2 17 12 17 1 18 12 20 1 19 12 21 1 20 13 21 1 21 13 23 1 22 13 29 1 23 14 28 1 24 14 32 1 25 14 39 1 26 26 15 1 27 15 34 1 28 15 57 1 29 16 28 1 30 16 41 1 31 16 63 1 32 17 18 1 33 17 19 1 34 17 47 1 35 18 19 1 36 18 48 1 37 18 51 1 38 19 49 1 39 19 50 1 40 20 22 1 41 22 23 1 42 22 28 2 43 23 31 2 44 24 25 1 45 24 26 1 46 24 52 1 47 25 27 1 48 25 53 1 49 26 54 1 50 27 30 1 51 27 55 1 52 29 33 1 53 29 35 2 54 30 37 1 55 30 56 1 56 31 32 1 57 31 36 1 58 33 34 2 59 33 58 1 60 34 38 1 61 35 40 1 62 35 59 1 63 36 60 1 64 36 61 1 65 36 62 1 66 38 40 2 67 38 66 1 68 39 67 1 69 39 68 1 70 39 69 1 71 40 71 1 72 41 42 2 73 41 43 1 74 42 44 1 75 43 45 2 76 43 73 1 77 44 46 2 78 44 74 1 79 45 46 1 80 45 75 1 @SUBSTRUCTURE 1 noname 1