@MOLECULE 172304 68 71 1 SMALL USER_CHARGES @ATOM 1 F1 5.7802 -0.9485 2.3276 F 1 noname -0.1570 2 C1 4.4910 -0.9752 2.4999 C.2 1 noname 0.0637 3 C2 3.8793 -0.4283 3.6740 C.2 1 noname 0.0393 4 C3 3.6206 -1.5494 1.5304 C.2 1 noname 0.0195 5 C4 4.6303 0.3230 4.6991 C.2 1 noname 0.0311 6 C5 2.4861 -0.5135 3.9517 C.2 1 noname -0.0003 7 C6 2.1701 -1.5884 1.7228 C.2 1 noname -0.0104 8 O1 4.3017 0.2584 5.9034 O.2 1 noname -0.2914 9 N1 5.7697 1.1472 4.2790 N.3 1 noname -0.0634 10 C7 1.6465 -1.0925 2.9660 C.2 1 noname -0.0350 11 C8 1.2387 -2.0854 0.6901 C.2 1 noname -0.0052 12 C9 6.6548 1.5766 5.3816 C.3 1 noname 0.0190 13 C10 5.7740 2.0468 3.0891 C.3 1 noname 0.0190 14 C11 -0.1011 -2.6147 0.9147 C.2 1 noname 0.0144 15 C12 1.7261 -2.0223 -0.6579 C.2 1 noname -0.0206 16 C13 8.0605 1.2157 4.8428 C.3 1 noname 0.0118 17 C14 7.1620 1.7678 2.4398 C.3 1 noname 0.0118 18 C15 -0.7675 -2.7144 2.0513 C.1 1 noname -0.0194 19 C16 -0.8473 -3.1133 -0.1791 C.2 1 noname 0.0216 20 C17 0.9449 -2.5236 -1.7245 C.2 1 noname -0.0093 21 N2 8.2950 1.6873 3.4289 N.3 1 noname -0.2983 22 C18 -1.4186 -2.8181 3.0623 C.1 1 noname -0.0286 23 N3 -0.2871 -3.0482 -1.4243 N.2 1 noname -0.2584 24 C19 -2.1780 -3.6813 0.0165 C.3 1 noname 0.0440 25 C20 9.4021 0.9346 2.8414 C.3 1 noname 0.0041 26 C21 -2.1206 -2.9269 4.1920 C.2 1 noname -0.0250 27 C22 -2.1855 -5.1370 -0.4542 C.3 1 noname -0.0597 28 C23 10.6682 1.1592 3.6705 C.3 1 noname -0.0498 29 C24 9.0569 -0.5559 2.8312 C.3 1 noname -0.0498 30 C25 -1.6266 -2.3351 5.3964 C.2 1 noname 0.0132 31 C26 -3.3687 -3.6323 4.2376 C.2 1 noname -0.0240 32 N4 -2.3917 -2.4814 6.5405 N.2 1 noname -0.2618 33 C27 -4.1415 -3.7709 5.4287 C.2 1 noname -0.0301 34 C28 -3.5922 -3.1579 6.5902 C.2 1 noname 0.0184 35 N5 -4.2536 -3.2399 7.7527 N.3 1 noname -0.1129 36 C29 -4.5659 -1.9426 8.2082 C.3 1 noname -0.0101 37 H1 4.0708 -1.9647 0.6288 H 1 noname 0.0660 38 H2 2.0743 -0.1460 4.8916 H 1 noname 0.0631 39 H3 0.5774 -1.1578 3.1681 H 1 noname 0.0629 40 H4 6.5754 2.6606 5.4636 H 1 noname 0.0449 41 H5 6.4346 0.9473 6.2439 H 1 noname 0.0449 42 H6 4.9941 1.6976 2.4123 H 1 noname 0.0449 43 H7 5.7584 3.0733 3.4551 H 1 noname 0.0449 44 H8 2.7022 -1.5881 -0.8744 H 1 noname 0.0645 45 H9 8.7761 1.7645 5.4550 H 1 noname 0.0444 46 H10 8.1038 0.1275 4.7975 H 1 noname 0.0444 47 H11 7.1007 0.7746 1.9951 H 1 noname 0.0444 48 H12 7.3897 2.6316 1.8152 H 1 noname 0.0444 49 H13 1.2862 -2.5059 -2.7595 H 1 noname 0.0839 50 H14 -2.3481 -3.6826 1.0932 H 1 noname 0.0329 51 H15 -2.8431 -3.1197 -0.6396 H 1 noname 0.0329 52 H16 9.5367 1.3054 1.8253 H 1 noname 0.0461 53 H17 -2.1888 -5.7989 0.4118 H 1 noname 0.0234 54 H18 -3.0764 -5.3201 -1.0549 H 1 noname 0.0234 55 H19 -1.2965 -5.3292 -1.0549 H 1 noname 0.0234 56 H20 10.4206 1.1153 4.7311 H 1 noname 0.0246 57 H21 11.3985 0.3849 3.4355 H 1 noname 0.0246 58 H22 11.0876 2.1375 3.4355 H 1 noname 0.0246 59 H23 8.9734 -0.9165 3.8565 H 1 noname 0.0246 60 H24 8.1087 -0.7057 2.3150 H 1 noname 0.0246 61 H25 9.8427 -1.1074 2.3150 H 1 noname 0.0246 62 H26 -0.6870 -1.7844 5.4415 H 1 noname 0.0853 63 H27 -3.7487 -4.0853 3.3219 H 1 noname 0.0637 64 H28 -5.0889 -4.3095 5.4500 H 1 noname 0.0656 65 H29 -4.4756 -4.1167 8.2021 H 1 noname 0.1292 66 H30 -4.5686 -1.9311 9.2982 H 1 noname 0.0396 67 H31 -3.8199 -1.2386 7.8394 H 1 noname 0.0396 68 H32 -5.5504 -1.6551 7.8394 H 1 noname 0.0396 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 35 36 1 40 4 37 1 41 6 38 1 42 10 39 1 43 12 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 20 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 29 60 1 64 29 61 1 65 30 62 1 66 31 63 1 67 33 64 1 68 35 65 1 69 36 66 1 70 36 67 1 71 36 68 1 @SUBSTRUCTURE 1 noname 1