@MOLECULE 174459 71 75 1 SMALL USER_CHARGES @ATOM 1 F1 6.3103 3.1250 3.3282 F 1 noname -0.1567 2 C1 5.0811 2.7938 3.0599 C.2 1 noname 0.0675 3 C2 4.6269 2.9082 1.7083 C.2 1 noname 0.0454 4 C3 4.2531 2.3341 4.1313 C.2 1 noname 0.0129 5 C4 5.4772 3.3540 0.7032 C.2 1 noname 0.0315 6 C5 3.2767 2.5516 1.4223 C.2 1 noname 0.0221 7 C6 2.9088 1.9764 3.8254 C.2 1 noname -0.0040 8 O1 5.0612 3.4470 -0.4719 O.2 1 noname -0.2914 9 N1 6.7430 3.6841 0.9939 N.3 1 noname -0.0646 10 C7 2.4000 2.0888 2.4733 C.2 1 noname -0.0191 11 C8 7.6056 4.1363 -0.0257 C.3 1 noname 0.0236 12 C9 7.2123 3.5792 2.3194 C.3 1 noname -0.0051 13 C10 1.0447 1.7896 2.1360 C.2 1 noname 0.0303 14 C11 7.5116 5.5592 -0.1333 C.2 1 noname -0.0857 15 N2 0.7226 1.3709 0.8587 N.2 1 noname -0.2031 16 C12 -0.0166 1.9730 3.0836 C.2 1 noname -0.0090 17 C13 8.2421 6.2075 -1.0361 C.2 1 noname -0.0932 18 C14 -0.5440 1.1276 0.4292 C.2 1 noname 0.0515 19 C15 -1.3301 1.7119 2.7010 C.2 1 noname -0.0133 20 N3 -0.8235 0.7871 -0.8674 N.2 1 noname -0.2299 21 C16 -1.5933 1.2821 1.3741 C.2 1 noname -0.0105 22 C17 -2.1044 0.5564 -1.2992 C.2 1 noname 0.0954 23 C18 -2.8866 1.0228 0.8940 C.2 1 noname 0.0567 24 N4 -3.0830 0.6739 -0.3852 N.2 1 noname -0.2366 25 N5 -2.5346 0.2520 -2.5645 N.3 1 noname -0.0528 26 N6 -3.9957 1.2121 1.5748 N.3 1 noname -0.0852 27 C19 -2.0089 0.9955 -3.6959 C.3 1 noname 0.0380 28 C20 -3.6465 -0.6841 -2.7356 C.3 1 noname 0.0299 29 C21 -4.5482 0.1571 2.3686 C.3 1 noname 0.0365 30 C22 -4.6646 2.4343 1.2766 C.3 1 noname 0.0284 31 C23 -3.1377 1.4656 -4.6713 C.3 1 noname 0.0625 32 C24 -1.0026 0.1732 -4.5174 C.3 1 noname -0.0468 33 C25 -4.8260 0.0044 -3.4854 C.3 1 noname 0.0600 34 C26 -6.1195 0.1906 2.3680 C.3 1 noname 0.0625 35 C27 -4.0361 0.2779 3.8052 C.3 1 noname -0.0469 36 C28 -6.0428 2.0524 0.6381 C.3 1 noname 0.0599 37 O2 -4.4973 1.2467 -4.1837 O.3 1 noname -0.3783 38 O3 -6.7440 0.9082 1.2466 O.3 1 noname -0.3783 39 H1 4.6348 2.2586 5.1495 H 1 noname 0.0653 40 H2 2.9138 2.6331 0.3977 H 1 noname 0.0638 41 H3 2.2671 1.6154 4.6291 H 1 noname 0.0630 42 H4 8.6197 3.9074 0.3018 H 1 noname 0.0479 43 H5 7.2274 3.7200 -0.9593 H 1 noname 0.0479 44 H6 7.3077 2.5273 2.5888 H 1 noname 0.0399 45 H7 8.1849 4.0645 2.3999 H 1 noname 0.0399 46 H8 6.5070 4.0645 2.9940 H 1 noname 0.0399 47 H9 6.8617 6.1697 0.4935 H 1 noname 0.0583 48 H10 0.1763 2.3129 4.1012 H 1 noname 0.0645 49 H11 9.1680 5.7671 -1.4060 H 1 noname 0.0535 50 H12 7.9148 7.1791 -1.4060 H 1 noname 0.0535 51 H13 -2.1349 1.8412 3.4246 H 1 noname 0.0632 52 H14 -1.5171 1.8269 -3.1909 H 1 noname 0.0493 53 H15 -3.2631 -1.4762 -3.3786 H 1 noname 0.0459 54 H16 -3.9873 -0.9179 -1.7269 H 1 noname 0.0459 55 H17 -4.1701 -0.7457 1.8890 H 1 noname 0.0492 56 H18 -4.8434 2.9166 2.2376 H 1 noname 0.0459 57 H19 -4.0531 2.9307 0.5231 H 1 noname 0.0459 58 H20 -3.0535 2.5490 -4.7563 H 1 noname 0.0582 59 H21 -3.0678 0.8419 -5.5625 H 1 noname 0.0582 60 H22 -0.3396 -0.3686 -3.8429 H 1 noname 0.0247 61 H23 -1.5406 -0.5366 -5.1458 H 1 noname 0.0247 62 H24 -0.4142 0.8417 -5.1458 H 1 noname 0.0247 63 H25 -5.1299 -0.6756 -4.2812 H 1 noname 0.0580 64 H26 -5.5447 0.3090 -2.7247 H 1 noname 0.0580 65 H27 -6.4550 -0.8390 2.2432 H 1 noname 0.0582 66 H28 -6.4214 0.7594 3.2474 H 1 noname 0.0582 67 H29 -3.8872 -0.7178 4.2228 H 1 noname 0.0247 68 H30 -3.0898 0.8189 3.8094 H 1 noname 0.0247 69 H31 -4.7664 0.8189 4.4070 H 1 noname 0.0247 70 H32 -6.7104 2.8962 0.8124 H 1 noname 0.0580 71 H33 -5.8333 1.7245 -0.3801 H 1 noname 0.0580 @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 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 13 15 2 16 13 16 1 17 14 17 2 18 15 18 1 19 16 19 2 20 18 20 2 21 18 21 1 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 27 25 1 30 25 28 1 31 29 26 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 33 37 1 41 34 38 1 42 36 38 1 43 4 39 1 44 6 40 1 45 7 41 1 46 11 42 1 47 11 43 1 48 12 44 1 49 12 45 1 50 12 46 1 51 14 47 1 52 16 48 1 53 17 49 1 54 17 50 1 55 19 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 34 65 1 70 34 66 1 71 35 67 1 72 35 68 1 73 35 69 1 74 36 70 1 75 36 71 1 @SUBSTRUCTURE 1 noname 1