@MOLECULE 119025827 76 81 1 SMALL USER_CHARGES @ATOM 1 I1 3.0868 6.5855 4.4197 I 1 noname -0.0442 2 F1 6.3315 4.5038 0.6499 F 1 noname -0.1615 3 O1 3.9601 1.3036 -0.1747 O.2 1 noname -0.2810 4 O2 0.2962 -1.3152 -1.1519 O.2 1 noname -0.2610 5 O3 -4.7573 0.0806 -7.6809 O.3 1 noname -0.3328 6 O4 -3.8754 -0.2317 -5.5877 O.3 1 noname -0.2501 7 O5 -1.3397 -1.2490 -9.5835 O.3 1 noname -0.3873 8 O6 -1.2493 0.8530 -7.5928 O.3 1 noname -0.3849 9 O7 -4.2205 -1.4177 -10.6101 O.3 1 noname -0.3869 10 O8 1.1985 5.4231 -4.0379 O.2 1 noname -0.2896 11 O9 -5.9680 -2.1628 -6.2443 O.3 1 noname -0.2098 12 O10 -4.2267 -3.2610 -7.0387 O.2 1 noname -0.2442 13 N1 2.2287 -0.0215 -0.8421 N.3 1 noname 0.1031 14 N2 0.4982 0.8279 -2.2304 N.3 1 noname -0.1059 15 N3 2.7582 4.5462 -2.6294 N.3 1 noname 0.0305 16 N4 4.2298 3.6956 -1.0025 N.3 1 noname -0.0103 17 N5 -2.0053 -2.2319 -5.0186 N.3 1 noname -0.1418 18 C1 2.9027 -1.1419 -0.2261 C.3 1 noname 0.0267 19 C2 4.0219 -1.7293 -1.1116 C.3 1 noname -0.0350 20 C3 2.7831 -2.5792 -0.8008 C.3 1 noname -0.0350 21 C4 2.9490 1.1924 -0.9116 C.2 1 noname 0.0857 22 C5 0.9362 -0.2465 -1.3813 C.2 1 noname 0.0961 23 C6 2.4561 2.2487 -1.7376 C.2 1 noname 0.0598 24 C7 1.1942 2.0976 -2.4316 C.2 1 noname 0.0636 25 C8 3.1957 3.4738 -1.8692 C.2 1 noname -0.0679 26 C9 0.8203 3.2271 -3.2652 C.2 1 noname 0.0748 27 C10 -0.7189 0.4785 -2.8806 C.2 1 noname -0.0293 28 C11 -2.5029 -0.5763 -9.0994 C.3 1 noname 0.1139 29 C12 -2.2614 -0.1517 -7.6296 C.3 1 noname 0.1338 30 C13 -3.7274 -1.5177 -9.2749 C.3 1 noname 0.1186 31 C14 -3.5680 0.3388 -6.8930 C.3 1 noname 0.1929 32 C15 -4.8782 -1.2532 -8.2412 C.3 1 noname 0.1743 33 C16 1.5862 4.4297 -3.3301 C.2 1 noname 0.0567 34 C17 -0.7917 -0.7030 -3.6799 C.2 1 noname -0.0273 35 C18 -1.8954 1.2693 -2.8312 C.2 1 noname -0.0490 36 C19 -0.3014 3.2326 -4.2309 C.3 1 noname -0.0332 37 C20 -2.9215 -0.0593 -4.6184 C.2 1 noname -0.0075 38 C21 -1.9342 -1.0362 -4.4201 C.2 1 noname 0.0050 39 C22 3.4875 5.8349 -2.6388 C.3 1 noname 0.0006 40 C23 -2.9210 1.0670 -3.7779 C.2 1 noname -0.0217 41 C24 -5.0117 -2.2938 -7.1809 C.2 1 noname 0.1515 42 C25 4.0056 4.3473 0.1808 C.2 1 noname 0.0209 43 C26 5.0900 4.7338 1.0004 C.2 1 noname 0.0252 44 C27 2.6793 4.6724 0.5981 C.2 1 noname -0.0360 45 C28 4.8286 5.3866 2.2267 C.2 1 noname 0.0124 46 C29 2.4206 5.3158 1.8041 C.2 1 noname -0.0412 47 C30 3.5011 5.6675 2.6298 C.2 1 noname -0.0345 48 H1 3.3120 -0.9870 0.7742 H 1 noname 0.0478 49 H2 2.1765 -2.7797 -1.6873 H 1 noname 0.0283 50 H3 4.1121 -1.3525 -2.1358 H 1 noname 0.0283 51 H4 4.9295 -2.0034 -0.5830 H 1 noname 0.0283 52 H5 2.9119 -3.4030 -0.1068 H 1 noname 0.0283 53 H6 -2.6398 0.3258 -9.7005 H 1 noname 0.0658 54 H7 -1.8280 -1.0101 -7.1369 H 1 noname 0.0682 55 H8 -3.3653 -2.5416 -9.2036 H 1 noname 0.0662 56 H9 -3.5091 1.4312 -6.7727 H 1 noname 0.0956 57 H10 -5.8343 -1.2288 -8.7698 H 1 noname 0.0743 58 H11 -0.0292 -1.3778 -3.6948 H 1 noname 0.0657 59 H12 -1.9452 2.0753 -2.2273 H 1 noname 0.0640 60 H13 -0.3634 2.2598 -4.7704 H 1 noname 0.0282 61 H14 -1.2364 3.4144 -3.7008 H 1 noname 0.0282 62 H15 -0.1853 4.0773 -4.9100 H 1 noname 0.0282 63 H16 4.9608 4.1243 -1.4744 H 1 noname 0.1353 64 H17 2.8285 6.6279 -2.2853 H 1 noname 0.0403 65 H18 3.8145 6.0599 -3.6540 H 1 noname 0.0403 66 H19 4.3563 5.7656 -1.9842 H 1 noname 0.0403 67 H20 -3.6788 1.7503 -3.8569 H 1 noname 0.0651 68 H21 -1.4835 -1.5217 -10.5138 H 1 noname 0.2106 69 H22 -1.0928 1.1251 -6.6644 H 1 noname 0.2108 70 H23 -3.5159 -1.6792 -11.2390 H 1 noname 0.2107 71 H24 -1.1938 -2.7320 -4.8392 H 1 noname 0.1243 72 H25 -2.7692 -2.7208 -4.6744 H 1 noname 0.1243 73 H26 1.8547 4.4479 0.0338 H 1 noname 0.0640 74 H27 -5.9098 -2.7498 -5.4632 H 1 noname 0.2214 75 H28 5.6032 5.6541 2.8464 H 1 noname 0.0665 76 H29 1.4478 5.5053 2.0626 H 1 noname 0.0634 @BOND 1 1 47 1 2 2 43 1 3 3 21 2 4 4 22 2 5 5 31 1 6 5 32 1 7 31 6 1 8 6 37 1 9 28 7 1 10 7 68 1 11 29 8 1 12 8 69 1 13 30 9 1 14 9 70 1 15 10 33 2 16 11 41 1 17 11 74 1 18 12 41 2 19 13 18 1 20 13 21 1 21 13 22 1 22 14 22 1 23 14 24 1 24 14 27 1 25 15 25 1 26 15 33 1 27 15 39 1 28 16 25 1 29 16 42 1 30 16 63 1 31 17 38 1 32 17 71 1 33 17 72 1 34 18 19 1 35 18 20 1 36 18 48 1 37 19 20 1 38 19 50 1 39 19 51 1 40 20 49 1 41 20 52 1 42 21 23 1 43 23 24 1 44 23 25 2 45 24 26 2 46 26 33 1 47 26 36 1 48 27 34 2 49 27 35 1 50 28 29 1 51 28 30 1 52 28 53 1 53 29 31 1 54 29 54 1 55 30 32 1 56 30 55 1 57 31 56 1 58 32 41 1 59 32 57 1 60 34 38 1 61 34 58 1 62 35 40 2 63 35 59 1 64 36 60 1 65 36 61 1 66 36 62 1 67 37 38 2 68 37 40 1 69 39 64 1 70 39 65 1 71 39 66 1 72 40 67 1 73 42 43 2 74 42 44 1 75 43 45 1 76 44 46 2 77 44 73 1 78 45 47 2 79 45 75 1 80 46 47 1 81 46 76 1 @SUBSTRUCTURE 1 noname 1