@MOLECULE 172291 58 61 1 SMALL USER_CHARGES @ATOM 1 F1 3.6083 2.1785 -0.1579 F 1 noname -0.1570 2 C1 2.5461 1.5529 0.2579 C.2 1 noname 0.0637 3 C2 1.4594 2.2509 0.8735 C.2 1 noname 0.0393 4 C3 2.4115 0.1429 0.1214 C.2 1 noname 0.0195 5 C4 1.3939 3.7248 0.9556 C.2 1 noname 0.0315 6 C5 0.3202 1.6061 1.4267 C.2 1 noname -0.0003 7 C6 1.2201 -0.5679 0.5957 C.2 1 noname -0.0104 8 O1 0.8584 4.2820 1.9380 O.2 1 noname -0.2913 9 N1 1.9668 4.5248 -0.1333 N.3 1 noname -0.0620 10 C7 0.2138 0.1995 1.2767 C.2 1 noname -0.0350 11 C8 1.0091 -2.0108 0.3786 C.2 1 noname -0.0056 12 C9 2.1725 5.9475 0.1937 C.3 1 noname 0.0297 13 C10 1.7910 4.2273 -1.5824 C.3 1 noname 0.0297 14 C11 0.1653 -2.8916 1.1791 C.2 1 noname 0.0128 15 C12 1.7072 -2.5736 -0.7407 C.2 1 noname -0.0214 16 C13 3.6287 6.1825 -0.2917 C.3 1 noname 0.0600 17 C14 3.2266 4.4569 -2.1464 C.3 1 noname 0.0600 18 C15 -0.6025 -2.5834 2.2097 C.1 1 noname -0.0197 19 C16 0.1138 -4.2717 0.8783 C.2 1 noname 0.0203 20 C17 1.6221 -3.9591 -1.0127 C.2 1 noname -0.0096 21 O2 3.8820 5.6777 -1.6495 O.3 1 noname -0.3786 22 C18 -1.3249 -2.3510 3.1483 C.1 1 noname -0.0299 23 N2 0.8426 -4.7269 -0.1853 N.2 1 noname -0.2600 24 C19 -0.6945 -5.1853 1.6805 C.3 1 noname 0.0381 25 C20 -2.1158 -2.0744 4.1870 C.2 1 noname -0.0346 26 C21 -2.3488 -0.7146 4.5622 C.2 1 noname 0.0150 27 C22 -2.7440 -3.1129 4.9525 C.2 1 noname -0.0275 28 N3 -3.1729 -0.4836 5.6488 N.2 1 noname -0.2728 29 C23 -1.7395 0.3891 3.8259 C.3 1 noname 0.0442 30 C24 -3.5907 -2.8518 6.0701 C.2 1 noname -0.0435 31 C25 -3.7799 -1.4781 6.3884 C.2 1 noname 0.0144 32 C26 -2.8375 1.2862 3.2508 C.3 1 noname -0.0597 33 N4 -4.5612 -1.1440 7.4245 N.3 1 noname -0.1209 34 H1 3.2303 -0.3990 -0.3518 H 1 noname 0.0660 35 H2 -0.4490 2.1736 1.9505 H 1 noname 0.0631 36 H3 -0.6596 -0.3023 1.6935 H 1 noname 0.0629 37 H4 1.4915 6.5299 -0.4269 H 1 noname 0.0459 38 H5 2.1386 6.0441 1.2789 H 1 noname 0.0459 39 H6 1.5400 3.1706 -1.6738 H 1 noname 0.0459 40 H7 1.1236 4.9837 -1.9955 H 1 noname 0.0459 41 H8 2.3098 -1.9409 -1.3924 H 1 noname 0.0645 42 H9 3.7693 7.2610 -0.3634 H 1 noname 0.0580 43 H10 4.2778 5.5898 0.3529 H 1 noname 0.0580 44 H11 3.8464 3.6409 -1.7748 H 1 noname 0.0580 45 H12 3.1228 4.6175 -3.2195 H 1 noname 0.0580 46 H13 2.1477 -4.4269 -1.8451 H 1 noname 0.0839 47 H14 -0.5215 -4.9898 2.7388 H 1 noname 0.0296 48 H15 -1.7493 -5.0343 1.4508 H 1 noname 0.0296 49 H16 -0.4163 -6.2139 1.4508 H 1 noname 0.0296 50 H17 -2.5694 -4.1513 4.6711 H 1 noname 0.0637 51 H18 -1.1893 0.9737 4.5631 H 1 noname 0.0329 52 H19 -1.2125 -0.0651 2.9869 H 1 noname 0.0329 53 H20 -4.0623 -3.6499 6.6434 H 1 noname 0.0656 54 H21 -3.3973 1.7436 4.0666 H 1 noname 0.0234 55 H22 -2.3855 2.0662 2.6381 H 1 noname 0.0234 56 H23 -3.5118 0.6878 2.6381 H 1 noname 0.0234 57 H24 -4.1572 -1.0181 8.3416 H 1 noname 0.1257 58 H25 -5.5540 -1.0181 7.2884 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 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 22 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 26 29 1 32 27 30 2 33 28 31 2 34 29 32 1 35 30 31 1 36 31 33 1 37 4 34 1 38 6 35 1 39 10 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 15 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 20 46 1 50 24 47 1 51 24 48 1 52 24 49 1 53 27 50 1 54 29 51 1 55 29 52 1 56 30 53 1 57 32 54 1 58 32 55 1 59 32 56 1 60 33 57 1 61 33 58 1 @SUBSTRUCTURE 1 noname 1