@MOLECULE 115861 65 68 1 SMALL USER_CHARGES @ATOM 1 F1 3.0875 -1.1242 3.0385 F 1 noname -0.1548 2 C1 1.8303 -0.8004 3.1238 C.2 1 noname 0.0796 3 C2 1.3097 -0.1430 4.2798 C.2 1 noname 0.0913 4 C3 0.9195 -1.0869 2.0691 C.2 1 noname 0.0265 5 C4 -0.0611 0.2141 4.4514 C.2 1 noname 0.0796 6 C5 2.2293 0.3114 5.3377 C.2 1 noname 0.0481 7 C6 -0.4700 -0.7335 2.1782 C.2 1 noname 0.0121 8 F2 -0.4801 0.7841 5.5433 F 1 noname -0.1548 9 C7 -0.9497 -0.0775 3.3831 C.2 1 noname 0.0265 10 O1 2.4247 -0.3743 6.3644 O.2 1 noname -0.2877 11 N1 2.9189 1.6196 5.1393 N.3 1 noname -0.0604 12 C8 -1.4061 -1.0265 1.1110 C.2 1 noname 0.0478 13 C9 3.5158 2.0499 6.4360 C.3 1 noname 0.0189 14 C10 2.2394 2.6859 4.3004 C.3 1 noname 0.0189 15 N2 -2.4902 -0.1796 1.0514 N.2 1 noname -0.2213 16 C11 -1.3252 -2.1081 0.1578 C.2 1 noname 0.0415 17 C12 2.5820 2.9801 7.2788 C.3 1 noname 0.0117 18 C13 1.7163 3.9375 5.0611 C.3 1 noname 0.0117 19 C14 -3.5247 -0.3071 0.1727 C.2 1 noname 0.0456 20 C15 -0.3803 -3.0288 0.0230 C.1 1 noname -0.0100 21 C16 -2.4074 -2.2222 -0.7364 C.2 1 noname 0.0371 22 N3 1.4879 3.6506 6.5030 N.3 1 noname -0.2984 23 N4 -3.4512 -1.3478 -0.7053 N.2 1 noname -0.2300 24 C17 0.4631 -3.8784 -0.1310 C.1 1 noname -0.0269 25 C18 -2.4104 -3.3022 -1.7188 C.3 1 noname 0.0467 26 C19 1.0880 4.8794 7.1869 C.3 1 noname 0.0219 27 C20 1.4037 -4.8075 -0.2866 C.2 1 noname -0.0258 28 C21 -3.6402 -4.1861 -1.5014 C.3 1 noname -0.0597 29 C22 0.5837 4.5405 8.5911 C.3 1 noname 0.0590 30 C23 2.6275 -4.7166 0.4481 C.2 1 noname 0.0129 31 C24 1.2195 -5.9143 -1.1816 C.2 1 noname -0.0243 32 O2 0.1953 5.7339 9.2554 O.3 1 noname -0.3832 33 N5 3.5687 -5.7088 0.2506 N.2 1 noname -0.2633 34 C25 2.2055 -6.9273 -1.3695 C.2 1 noname -0.0315 35 C26 -0.2728 5.4194 10.5586 C.3 1 noname 0.0356 36 C27 3.3988 -6.7767 -0.6088 C.2 1 noname 0.0173 37 N6 4.3748 -7.6870 -0.7285 N.3 1 noname -0.1209 38 H1 1.2891 -1.5810 1.1705 H 1 noname 0.0660 39 H2 -1.9981 0.2018 3.4877 H 1 noname 0.0660 40 H3 3.6417 1.1298 7.0067 H 1 noname 0.0449 41 H4 4.3871 2.6442 6.1611 H 1 noname 0.0449 42 H5 3.0183 3.0505 3.6308 H 1 noname 0.0449 43 H6 1.3551 2.1964 3.8923 H 1 noname 0.0449 44 H7 2.0638 2.3350 7.9883 H 1 noname 0.0444 45 H8 3.2064 3.7971 7.6404 H 1 noname 0.0444 46 H9 2.5107 4.6833 5.0352 H 1 noname 0.0444 47 H10 0.7338 4.1733 4.6523 H 1 noname 0.0444 48 H11 -4.3659 0.3861 0.1721 H 1 noname 0.1061 49 H12 -2.5177 -2.8223 -2.6916 H 1 noname 0.0329 50 H13 -1.5288 -3.9060 -1.5033 H 1 noname 0.0329 51 H14 1.9970 5.4706 7.2978 H 1 noname 0.0454 52 H15 0.2449 5.2768 6.6218 H 1 noname 0.0454 53 H16 -3.8136 -4.3107 -0.4325 H 1 noname 0.0234 54 H17 -4.5109 -3.7159 -1.9584 H 1 noname 0.0234 55 H18 -3.4721 -5.1613 -1.9584 H 1 noname 0.0234 56 H19 -0.3294 3.9539 8.4895 H 1 noname 0.0579 57 H20 1.4226 4.1478 9.1656 H 1 noname 0.0579 58 H21 2.8389 -3.9061 1.1456 H 1 noname 0.0853 59 H22 0.2888 -5.9888 -1.7440 H 1 noname 0.0637 60 H23 2.0565 -7.7642 -2.0518 H 1 noname 0.0656 61 H24 -0.3156 4.3368 10.6778 H 1 noname 0.0529 62 H25 0.4066 5.8400 11.3000 H 1 noname 0.0529 63 H26 -1.2686 5.8400 10.6983 H 1 noname 0.0529 64 H27 4.1461 -8.6697 -0.7736 H 1 noname 0.1257 65 H28 5.3392 -7.3904 -0.7736 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 32 35 1 38 33 36 2 39 34 36 1 40 36 37 1 41 4 38 1 42 9 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 30 58 1 62 31 59 1 63 34 60 1 64 35 61 1 65 35 62 1 66 35 63 1 67 37 64 1 68 37 65 1 @SUBSTRUCTURE 1 noname 1