@MOLECULE 172261 54 56 1 SMALL USER_CHARGES @ATOM 1 F1 3.5523 1.3193 -0.3020 F 1 noname -0.1571 2 C1 2.2639 1.2975 -0.1228 C.2 1 noname 0.0633 3 C2 1.5202 2.5015 0.0818 C.2 1 noname 0.0391 4 C3 1.5292 0.0623 -0.1224 C.2 1 noname 0.0194 5 C4 2.2084 3.7091 0.0857 C.2 1 noname 0.0275 6 C5 0.1124 2.5266 0.2817 C.2 1 noname -0.0008 7 C6 0.0901 0.0017 0.0747 C.2 1 noname -0.0109 8 O1 1.5894 4.7807 0.2618 O.2 1 noname -0.2928 9 N1 3.5355 3.7246 -0.0995 N.3 1 noname -0.0736 10 C7 -0.5652 1.2815 0.2732 C.2 1 noname -0.0351 11 C8 -0.6889 -1.2683 0.0784 C.2 1 noname -0.0052 12 C9 4.2336 4.9496 -0.0956 C.3 1 noname 0.0265 13 C10 -2.1389 -1.3643 0.2752 C.2 1 noname 0.0143 14 C11 0.0102 -2.5232 -0.1243 C.2 1 noname -0.0206 15 C12 5.7233 4.6884 -0.3266 C.3 1 noname 0.0593 16 C13 -2.9356 -0.3552 0.4722 C.1 1 noname -0.0194 17 C14 -2.8311 -2.6057 0.2681 C.2 1 noname 0.0216 18 C15 -0.7152 -3.7382 -0.1234 C.2 1 noname -0.0093 19 O2 6.4264 5.9221 -0.3227 O.3 1 noname -0.3832 20 C16 -3.5394 0.6638 0.6372 C.1 1 noname -0.0287 21 N2 -2.0743 -3.7258 0.0684 N.2 1 noname -0.2585 22 C17 -4.2759 -2.6802 0.4640 C.3 1 noname 0.0440 23 C18 7.8090 5.6796 -0.5371 C.3 1 noname 0.0356 24 C19 -4.0719 1.8279 0.7956 C.2 1 noname -0.0258 25 C20 -4.9248 -3.3208 -0.7646 C.3 1 noname -0.0597 26 C21 -4.5601 2.5508 -0.3259 C.2 1 noname 0.0129 27 C22 -4.2372 2.3769 2.1069 C.2 1 noname -0.0244 28 N3 -5.2363 3.7236 -0.0806 N.2 1 noname -0.2633 29 C23 -4.9409 3.5958 2.3385 C.2 1 noname -0.0315 30 C24 -5.4469 4.2443 1.1830 C.2 1 noname 0.0172 31 N4 -6.1415 5.3822 1.3182 N.3 1 noname -0.1209 32 H1 2.0840 -0.8631 -0.2774 H 1 noname 0.0660 33 H2 -0.4255 3.4622 0.4351 H 1 noname 0.0631 34 H3 3.9970 2.8370 -0.2382 H 1 noname 0.1314 35 H4 -1.6439 1.3095 0.4271 H 1 noname 0.0629 36 H5 3.8490 5.5036 -0.9519 H 1 noname 0.0457 37 H6 4.1107 5.3485 0.9113 H 1 noname 0.0457 38 H7 1.0888 -2.5533 -0.2784 H 1 noname 0.0645 39 H8 6.1056 4.1332 0.5300 H 1 noname 0.0579 40 H9 5.8438 4.2882 -1.3333 H 1 noname 0.0579 41 H10 -0.2198 -4.6976 -0.2727 H 1 noname 0.0839 42 H11 -4.4298 -3.3542 1.3066 H 1 noname 0.0329 43 H12 -4.6244 -1.6489 0.5202 H 1 noname 0.0329 44 H13 8.3156 5.5908 0.4240 H 1 noname 0.0529 45 H14 7.9327 4.7544 -1.0999 H 1 noname 0.0529 46 H15 8.2401 6.5076 -1.0999 H 1 noname 0.0529 47 H16 -4.8780 -4.4062 -0.6759 H 1 noname 0.0234 48 H17 -5.9664 -3.0063 -0.8310 H 1 noname 0.0234 49 H18 -4.3924 -3.0063 -1.6623 H 1 noname 0.0234 50 H19 -4.4189 2.2129 -1.3525 H 1 noname 0.0853 51 H20 -3.8119 1.8478 2.9597 H 1 noname 0.0637 52 H21 -5.0833 4.0068 3.3379 H 1 noname 0.0656 53 H22 -5.6568 6.2668 1.3692 H 1 noname 0.1257 54 H23 -7.1499 5.3552 1.3692 H 1 noname 0.1257 @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 11 13 2 14 11 14 1 15 12 15 1 16 13 16 1 17 13 17 1 18 14 18 2 19 15 19 1 20 16 20 3 21 17 21 2 22 17 22 1 23 18 21 1 24 19 23 1 25 20 24 1 26 22 25 1 27 24 26 2 28 24 27 1 29 26 28 1 30 27 29 2 31 28 30 2 32 29 30 1 33 30 31 1 34 4 32 1 35 6 33 1 36 9 34 1 37 10 35 1 38 12 36 1 39 12 37 1 40 14 38 1 41 15 39 1 42 15 40 1 43 18 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 23 46 1 49 25 47 1 50 25 48 1 51 25 49 1 52 26 50 1 53 27 51 1 54 29 52 1 55 31 53 1 56 31 54 1 @SUBSTRUCTURE 1 noname 1