@MOLECULE 115860 64 67 1 SMALL USER_CHARGES @ATOM 1 F1 3.0883 -1.1229 3.0365 F 1 noname -0.1548 2 C1 1.8310 -0.8002 3.1229 C.2 1 noname 0.0796 3 C2 1.3105 -0.1446 4.2799 C.2 1 noname 0.0913 4 C3 0.9197 -1.0864 2.0684 C.2 1 noname 0.0265 5 C4 -0.0605 0.2112 4.4527 C.2 1 noname 0.0796 6 C5 2.2304 0.3095 5.3378 C.2 1 noname 0.0481 7 C6 -0.4700 -0.7342 2.1788 C.2 1 noname 0.0121 8 F2 -0.4793 0.7797 5.5455 F 1 noname -0.1548 9 C7 -0.9495 -0.0799 3.3847 C.2 1 noname 0.0265 10 O1 2.4270 -0.3772 6.3636 O.2 1 noname -0.2877 11 N1 2.9187 1.6185 5.1404 N.3 1 noname -0.0604 12 C8 -1.4066 -1.0268 1.1119 C.2 1 noname 0.0478 13 C9 3.5160 2.0478 6.4372 C.3 1 noname 0.0189 14 C10 2.2378 2.6851 4.3030 C.3 1 noname 0.0189 15 N2 -2.4913 -0.1808 1.0538 N.2 1 noname -0.2213 16 C11 -1.3253 -2.1074 0.1574 C.2 1 noname 0.0415 17 C12 2.5820 2.9764 7.2816 C.3 1 noname 0.0116 18 C13 1.7141 3.9354 5.0654 C.3 1 noname 0.0116 19 C14 -3.5263 -0.3082 0.1756 C.2 1 noname 0.0456 20 C15 -0.3798 -3.0271 0.0210 C.1 1 noname -0.0100 21 C16 -2.4079 -2.2214 -0.7362 C.2 1 noname 0.0371 22 N3 1.4868 3.6468 6.5072 N.3 1 noname -0.3007 23 N4 -3.4525 -1.3478 -0.7035 N.2 1 noname -0.2300 24 C17 0.4643 -3.8759 -0.1344 C.1 1 noname -0.0269 25 C18 -2.4106 -3.3003 -1.7199 C.3 1 noname 0.0467 26 C19 1.0864 4.8745 7.1927 C.3 1 noname -0.0019 27 C20 1.4056 -4.8040 -0.2916 C.2 1 noname -0.0258 28 C21 -3.6396 -4.1854 -1.5027 C.3 1 noname -0.0597 29 C22 0.5832 4.5336 8.5968 C.3 1 noname -0.0433 30 C23 2.6297 -4.7128 0.4424 C.2 1 noname 0.0129 31 C24 1.2218 -5.9099 -1.1877 C.2 1 noname -0.0243 32 C25 0.1641 5.8184 9.3142 C.3 1 noname -0.0642 33 N5 3.5717 -5.7041 0.2432 N.2 1 noname -0.2633 34 C26 2.2085 -6.9219 -1.3774 C.2 1 noname -0.0315 35 C27 3.4021 -6.7711 -0.6173 C.2 1 noname 0.0173 36 N6 4.3788 -7.6805 -0.7385 N.3 1 noname -0.1209 37 H1 1.2892 -1.5792 1.1691 H 1 noname 0.0660 38 H2 -1.9981 0.1983 3.4902 H 1 noname 0.0660 39 H3 3.6431 1.1272 7.0068 H 1 noname 0.0449 40 H4 4.3867 2.6432 6.1623 H 1 noname 0.0449 41 H5 3.0161 3.0511 3.6333 H 1 noname 0.0449 42 H6 1.3537 2.1953 3.8949 H 1 noname 0.0449 43 H7 2.0648 2.3301 7.9907 H 1 noname 0.0444 44 H8 3.2060 3.7935 7.6437 H 1 noname 0.0444 45 H9 2.5079 4.6819 5.0399 H 1 noname 0.0444 46 H10 0.7312 4.1709 4.6575 H 1 noname 0.0444 47 H11 -4.3681 0.3843 0.1763 H 1 noname 0.1061 48 H12 -2.5189 -2.8194 -2.6920 H 1 noname 0.0329 49 H13 -1.5284 -3.9036 -1.5055 H 1 noname 0.0329 50 H14 1.9949 5.4664 7.3037 H 1 noname 0.0430 51 H15 0.2426 5.2718 6.6285 H 1 noname 0.0430 52 H16 -3.8130 -4.3103 -0.4338 H 1 noname 0.0234 53 H17 -4.5107 -3.7161 -1.9597 H 1 noname 0.0234 54 H18 -3.4705 -5.1604 -1.9597 H 1 noname 0.0234 55 H19 -0.3189 3.9349 8.4710 H 1 noname 0.0277 56 H20 1.4334 4.1294 9.1462 H 1 noname 0.0277 57 H21 2.8409 -3.9030 1.1407 H 1 noname 0.0853 58 H22 0.2908 -5.9846 -1.7496 H 1 noname 0.0637 59 H23 0.2140 5.6654 10.3922 H 1 noname 0.0231 60 H24 0.8359 6.6285 9.0307 H 1 noname 0.0231 61 H25 -0.8563 6.0765 9.0307 H 1 noname 0.0231 62 H26 2.0597 -7.7582 -2.0604 H 1 noname 0.0656 63 H27 4.1509 -8.6634 -0.7842 H 1 noname 0.1257 64 H28 5.3430 -7.3830 -0.7842 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 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 2 33 27 31 1 34 29 32 1 35 30 33 1 36 31 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 9 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 31 58 1 62 32 59 1 63 32 60 1 64 32 61 1 65 34 62 1 66 36 63 1 67 36 64 1 @SUBSTRUCTURE 1 noname 1