@MOLECULE 172303 69 73 1 SMALL USER_CHARGES @ATOM 1 F1 3.3231 5.4618 2.1384 F 1 noname -0.1570 2 C1 2.2475 5.4486 2.8702 C.2 1 noname 0.0637 3 C2 0.9787 5.8583 2.3468 C.2 1 noname 0.0393 4 C3 2.2752 5.0265 4.2292 C.2 1 noname 0.0195 5 C4 0.7596 6.1871 0.9251 C.2 1 noname 0.0311 6 C5 -0.2072 5.9484 3.1285 C.2 1 noname -0.0003 7 C6 1.0697 5.0158 5.0584 C.2 1 noname -0.0104 8 O1 -0.0656 7.0659 0.5948 O.2 1 noname -0.2914 9 N1 1.5290 5.4628 -0.0947 N.3 1 noname -0.0634 10 C7 -0.1456 5.5208 4.4798 C.2 1 noname -0.0350 11 C8 1.0521 4.4871 6.4378 C.2 1 noname -0.0052 12 C9 1.5008 6.0815 -1.4356 C.3 1 noname 0.0189 13 C10 1.7691 3.9905 -0.0912 C.3 1 noname 0.0189 14 C11 0.1059 4.8458 7.4907 C.2 1 noname 0.0144 15 C12 2.0742 3.5232 6.7406 C.2 1 noname -0.0206 16 C13 3.0000 6.1062 -1.8256 C.3 1 noname 0.0116 17 C14 3.2769 3.8745 -0.4676 C.3 1 noname 0.0116 18 C15 -0.9374 5.6587 7.4247 C.1 1 noname -0.0194 19 C16 0.2656 4.2952 8.7861 C.2 1 noname 0.0216 20 C17 2.1902 2.9935 8.0459 C.2 1 noname -0.0093 21 N2 3.7168 4.8003 -1.5751 N.3 1 noname -0.3004 22 C18 -1.9019 6.3840 7.4093 C.1 1 noname -0.0286 23 N3 1.2919 3.4147 8.9930 N.2 1 noname -0.2584 24 C19 -0.6410 4.6579 9.8715 C.3 1 noname 0.0440 25 C20 5.1283 5.1304 -1.3354 C.3 1 noname 0.0012 26 C21 -2.9605 7.1910 7.3721 C.2 1 noname -0.0250 27 C22 0.1562 5.2994 11.0090 C.3 1 noname -0.0597 28 C23 5.7024 5.8382 -2.5643 C.3 1 noname -0.0285 29 C24 -3.4037 7.7259 6.1220 C.2 1 noname 0.0132 30 C25 -3.6742 7.5469 8.5641 C.2 1 noname -0.0240 31 C26 7.1722 6.1819 -2.3147 C.3 1 noname -0.0489 32 C27 6.8051 4.9754 -3.1810 C.3 1 noname -0.0489 33 N4 -4.5057 8.5621 6.1395 N.2 1 noname -0.2618 34 C28 -4.8088 8.4116 8.5583 C.2 1 noname -0.0301 35 C29 -5.1972 8.9085 7.2816 C.2 1 noname 0.0184 36 N5 -6.2537 9.7275 7.1881 N.3 1 noname -0.1129 37 C30 -7.2289 9.1432 6.3541 C.3 1 noname -0.0101 38 H1 3.2327 4.7069 4.6406 H 1 noname 0.0660 39 H2 -1.1348 6.3333 2.7049 H 1 noname 0.0631 40 H3 -1.0498 5.5815 5.0855 H 1 noname 0.0629 41 H4 0.9735 5.3983 -2.1015 H 1 noname 0.0449 42 H5 1.1495 7.1065 -1.3169 H 1 noname 0.0449 43 H6 1.6357 3.6404 0.9323 H 1 noname 0.0449 44 H7 1.1732 3.5606 -0.8963 H 1 noname 0.0449 45 H8 2.7701 3.1899 5.9707 H 1 noname 0.0645 46 H9 3.0334 6.2513 -2.9053 H 1 noname 0.0444 47 H10 3.4769 6.8289 -1.1635 H 1 noname 0.0444 48 H11 3.8375 4.1960 0.4102 H 1 noname 0.0444 49 H12 3.4170 2.8695 -0.8657 H 1 noname 0.0444 50 H13 2.9602 2.2715 8.3178 H 1 noname 0.0839 51 H14 -1.3058 5.4200 9.4648 H 1 noname 0.0329 52 H15 -1.0514 3.7199 10.2453 H 1 noname 0.0329 53 H16 5.1355 5.8455 -0.5127 H 1 noname 0.0433 54 H17 5.6480 4.1777 -1.2339 H 1 noname 0.0433 55 H18 0.5928 4.5188 11.6320 H 1 noname 0.0234 56 H19 0.9506 5.9183 10.5919 H 1 noname 0.0234 57 H20 -0.5070 5.9183 11.6135 H 1 noname 0.0234 58 H21 4.8304 6.3735 -2.9403 H 1 noname 0.0316 59 H22 -2.9119 7.5010 5.1756 H 1 noname 0.0853 60 H23 -3.3388 7.1413 9.5186 H 1 noname 0.0637 61 H24 7.5516 7.0510 -2.8522 H 1 noname 0.0270 62 H25 7.5484 5.9505 -1.3182 H 1 noname 0.0270 63 H26 6.9549 3.9996 -2.7190 H 1 noname 0.0270 64 H27 6.9580 5.1001 -4.2530 H 1 noname 0.0270 65 H28 -5.3443 8.6755 9.4702 H 1 noname 0.0656 66 H29 -6.3053 10.6196 7.6588 H 1 noname 0.1292 67 H30 -8.0017 8.6802 6.9678 H 1 noname 0.0396 68 H31 -7.6769 9.9123 5.7249 H 1 noname 0.0396 69 H32 -6.7621 8.3854 5.7249 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 26 29 2 32 26 30 1 33 28 31 1 34 28 32 1 35 29 33 1 36 30 34 2 37 31 32 1 38 33 35 2 39 34 35 1 40 35 36 1 41 36 37 1 42 4 38 1 43 6 39 1 44 10 40 1 45 12 41 1 46 12 42 1 47 13 43 1 48 13 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 17 48 1 53 17 49 1 54 20 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 27 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 29 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 34 65 1 70 36 66 1 71 37 67 1 72 37 68 1 73 37 69 1 @SUBSTRUCTURE 1 noname 1