@MOLECULE 50328593 66 71 1 SMALL USER_CHARGES @ATOM 1 F1 9.4432 -6.4009 6.4968 F 1 noname -0.1660 2 C1 9.9268 -5.8936 5.3063 C.3 1 noname 0.4176 3 F2 10.4940 -4.6655 5.5296 F 1 noname -0.1660 4 F3 11.0173 -6.6403 4.9421 F 1 noname -0.1660 5 C2 9.0801 -5.8317 4.1026 C.2 1 noname -0.0104 6 C3 7.6423 -5.6977 3.8882 C.2 1 noname 0.0054 7 C4 10.0114 -5.8585 3.0283 C.2 1 noname 0.0024 8 N1 6.6444 -5.4188 4.8742 N.3 1 noname -0.1253 9 C5 7.2181 -5.8043 2.5206 C.2 1 noname -0.0477 10 C6 9.5583 -5.8278 1.6778 C.2 1 noname -0.0396 11 C7 6.8805 -5.4144 6.2904 C.3 1 noname 0.0157 12 C8 5.2476 -5.0214 4.5805 C.3 1 noname 0.0157 13 C9 8.1508 -5.8836 1.4384 C.2 1 noname -0.0281 14 N2 10.5179 -5.7286 0.6519 N.3 1 noname -0.1192 15 C10 6.7435 -3.9847 6.8981 C.3 1 noname 0.0084 16 C11 4.8056 -3.6414 5.1866 C.3 1 noname 0.0084 17 C12 10.9290 -4.5164 0.0322 C.2 1 noname 0.0148 18 C13 11.1290 -6.9254 0.2674 C.2 1 noname 0.1011 19 N3 5.6354 -3.1445 6.3316 N.3 1 noname -0.3141 20 C14 10.4004 -3.1918 0.2589 C.2 1 noname 0.0168 21 C15 11.9876 -4.6086 -0.9434 C.2 1 noname 0.0109 22 O1 10.7998 -8.0437 0.7276 O.2 1 noname -0.2762 23 C16 12.1757 -7.0050 -0.6698 C.2 1 noname 0.0509 24 C17 10.9180 -2.0891 -0.5356 C.2 1 noname 0.0466 25 C18 9.3992 -2.8644 1.2004 C.2 1 noname -0.0045 26 C19 12.4722 -3.4973 -1.6661 C.2 1 noname 0.0099 27 C20 12.6093 -5.8208 -1.2755 C.2 1 noname 0.0024 28 N4 11.9078 -2.2943 -1.4330 N.2 1 noname -0.2432 29 C21 10.4587 -0.7486 -0.4422 C.2 1 noname -0.0061 30 C22 8.9234 -1.5339 1.3628 C.2 1 noname -0.0296 31 C23 9.4609 -0.5001 0.5187 C.2 1 noname -0.0210 32 C24 7.9517 -1.2504 2.3820 C.2 1 noname 0.0357 33 C25 7.9743 -1.8677 3.6689 C.2 1 noname 0.0880 34 C26 6.9128 -0.2970 2.1749 C.2 1 noname 0.0380 35 O2 8.8732 -2.8032 4.0530 O.3 1 noname -0.2378 36 N5 7.0873 -1.5228 4.6322 N.2 1 noname -0.1646 37 N6 6.0350 -0.0072 3.1726 N.2 1 noname -0.2071 38 C27 10.0002 -2.1656 4.6359 C.3 1 noname 0.0440 39 C28 6.1202 -0.6077 4.3809 C.2 1 noname 0.1203 40 O3 5.2272 -0.3101 5.3452 O.3 1 noname -0.2088 41 C29 5.7184 0.7673 6.1290 C.3 1 noname 0.0456 42 H1 11.0794 -5.9029 3.2415 H 1 noname 0.0646 43 H2 6.1516 -5.8257 2.2963 H 1 noname 0.0640 44 H3 6.0828 -6.0299 6.7063 H 1 noname 0.0447 45 H4 7.9201 -5.7233 6.3991 H 1 noname 0.0447 46 H5 5.2195 -4.9107 3.4965 H 1 noname 0.0447 47 H6 4.6406 -5.7855 5.0662 H 1 noname 0.0447 48 H7 7.7841 -5.9880 0.4173 H 1 noname 0.0640 49 H8 6.4777 -4.1234 7.9460 H 1 noname 0.0441 50 H9 7.6573 -3.4526 6.6334 H 1 noname 0.0441 51 H10 4.9509 -2.8997 4.4013 H 1 noname 0.0441 52 H11 3.8148 -3.7961 5.6137 H 1 noname 0.0441 53 H12 5.4459 -2.2340 6.7256 H 1 noname 0.1223 54 H13 12.6386 -7.9595 -0.9202 H 1 noname 0.0675 55 H14 8.9826 -3.6599 1.8183 H 1 noname 0.0636 56 H15 13.2763 -3.5677 -2.3987 H 1 noname 0.0846 57 H16 13.4240 -5.8424 -1.9994 H 1 noname 0.0631 58 H17 10.8513 0.0477 -1.0747 H 1 noname 0.0645 59 H18 9.0940 0.5221 0.6119 H 1 noname 0.0629 60 H19 6.7861 0.2252 1.2266 H 1 noname 0.0849 61 H20 9.9214 -2.2102 5.7222 H 1 noname 0.0535 62 H21 10.9104 -2.6732 4.3165 H 1 noname 0.0535 63 H22 10.0339 -1.1240 4.3165 H 1 noname 0.0535 64 H23 5.6087 0.5268 7.1865 H 1 noname 0.0536 65 H24 6.7715 0.9318 5.9011 H 1 noname 0.0536 66 H25 5.1519 1.6702 5.9011 H 1 noname 0.0536 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 11 15 1 16 12 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 16 19 1 21 17 20 1 22 17 21 2 23 18 22 2 24 18 23 1 25 20 24 1 26 20 25 2 27 21 26 1 28 21 27 1 29 23 27 2 30 24 28 1 31 24 29 2 32 25 30 1 33 26 28 2 34 29 31 1 35 30 32 1 36 30 31 2 37 32 33 2 38 32 34 1 39 33 35 1 40 33 36 1 41 34 37 2 42 35 38 1 43 36 39 2 44 37 39 1 45 39 40 1 46 40 41 1 47 7 42 1 48 9 43 1 49 11 44 1 50 11 45 1 51 12 46 1 52 12 47 1 53 13 48 1 54 15 49 1 55 15 50 1 56 16 51 1 57 16 52 1 58 19 53 1 59 23 54 1 60 25 55 1 61 26 56 1 62 27 57 1 63 29 58 1 64 31 59 1 65 34 60 1 66 38 61 1 67 38 62 1 68 38 63 1 69 41 64 1 70 41 65 1 71 41 66 1 @SUBSTRUCTURE 1 noname 1