@MOLECULE 116017 60 63 1 SMALL USER_CHARGES @ATOM 1 F1 3.0813 -1.1124 3.0235 F 1 noname -0.1568 2 C1 1.8246 -0.7880 3.1137 C.2 1 noname 0.0676 3 C2 1.3071 -0.1374 4.2750 C.2 1 noname 0.0465 4 C3 0.9111 -1.0674 2.0594 C.2 1 noname 0.0321 5 C4 2.2296 0.3098 5.3335 C.2 1 noname 0.0324 6 C5 -0.0630 0.2197 4.4519 C.2 1 noname 0.0037 7 C6 -0.4779 -0.7135 2.1739 C.2 1 noname -0.0001 8 O1 2.4268 -0.3824 6.3555 O.2 1 noname -0.2913 9 N1 2.9197 1.6186 5.1415 N.3 1 noname -0.0633 10 C7 -0.9543 -0.0645 3.3839 C.2 1 noname -0.0216 11 C8 -1.4167 -0.9992 1.1071 C.2 1 noname 0.0476 12 C9 3.5200 2.0405 6.4395 C.3 1 noname 0.0190 13 C10 2.2392 2.6906 4.3107 C.3 1 noname 0.0190 14 N2 -2.5002 -0.1512 1.0552 N.2 1 noname -0.2222 15 C11 -1.3389 -2.0750 0.1471 C.2 1 noname 0.0406 16 C12 2.5889 2.9663 7.2901 C.3 1 noname 0.0125 17 C13 1.7188 3.9379 5.0803 C.3 1 noname 0.0125 18 C14 -3.5369 -0.2724 0.1782 C.2 1 noname 0.0454 19 C15 -0.3951 -2.9957 0.0045 C.1 1 noname -0.0101 20 C16 -2.4232 -2.1828 -0.7453 C.2 1 noname 0.0370 21 N3 1.4935 3.6424 6.5210 N.3 1 noname -0.2897 22 N4 -3.4663 -1.3077 -0.7064 N.2 1 noname -0.2309 23 C17 0.4473 -3.8450 -0.1567 C.1 1 noname -0.0269 24 C18 -2.4294 -3.2567 -1.7343 C.3 1 noname 0.0467 25 C19 1.0962 4.8672 7.2134 C.3 1 noname 0.0600 26 C20 1.3868 -4.7738 -0.3202 C.2 1 noname -0.0258 27 C21 -3.6594 -4.1409 -1.5195 C.3 1 noname -0.0597 28 C22 0.6499 4.5582 8.4625 C.1 1 noname -0.1005 29 C23 2.6124 -4.6884 0.4122 C.2 1 noname 0.0129 30 C24 1.1997 -5.8749 -1.2216 C.2 1 noname -0.0243 31 C25 0.2587 4.2874 9.5576 C.1 1 noname -0.1091 32 N5 3.5523 -5.6801 0.2064 N.2 1 noname -0.2633 33 C26 2.1844 -6.8875 -1.4180 C.2 1 noname -0.0315 34 C27 3.3795 -6.7426 -0.6592 C.2 1 noname 0.0173 35 N6 4.3546 -7.6529 -0.7867 N.3 1 noname -0.1209 36 H1 1.2782 -1.5563 1.1570 H 1 noname 0.0660 37 H2 -0.4156 0.6921 5.3688 H 1 noname 0.0631 38 H3 -2.0022 0.2149 3.4927 H 1 noname 0.0629 39 H4 3.6465 1.1168 7.0042 H 1 noname 0.0449 40 H5 4.3912 2.6358 6.1661 H 1 noname 0.0449 41 H6 3.0169 3.0587 3.6416 H 1 noname 0.0449 42 H7 1.3535 2.2043 3.9017 H 1 noname 0.0449 43 H8 2.0718 2.3172 7.9968 H 1 noname 0.0444 44 H9 3.2148 3.7805 7.6553 H 1 noname 0.0444 45 H10 2.5138 4.6832 5.0572 H 1 noname 0.0444 46 H11 0.7356 4.1771 4.6752 H 1 noname 0.0444 47 H12 -4.3775 0.4215 0.1838 H 1 noname 0.1061 48 H13 -2.5386 -2.7707 -2.7038 H 1 noname 0.0329 49 H14 -1.5478 -3.8625 -1.5245 H 1 noname 0.0329 50 H15 1.9895 5.4734 7.3641 H 1 noname 0.0570 51 H16 0.2357 5.2851 6.6909 H 1 noname 0.0570 52 H17 -3.8343 -4.2666 -0.4510 H 1 noname 0.0234 53 H18 -4.5295 -3.6703 -1.9772 H 1 noname 0.0234 54 H19 -3.4906 -5.1156 -1.9772 H 1 noname 0.0234 55 H20 2.8261 -3.8824 1.1142 H 1 noname 0.0853 56 H21 0.2676 -5.9453 -1.7823 H 1 noname 0.0637 57 H22 0.2181 3.2041 9.6713 H 1 noname 0.1238 58 H23 2.0331 -7.7201 -2.1050 H 1 noname 0.0656 59 H24 4.1251 -8.6353 -0.8347 H 1 noname 0.1257 60 H25 5.3189 -7.3566 -0.8347 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 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 28 31 3 34 29 32 1 35 30 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 6 37 1 41 10 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 24 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 27 52 1 56 27 53 1 57 27 54 1 58 29 55 1 59 30 56 1 60 31 57 1 61 33 58 1 62 35 59 1 63 35 60 1 @SUBSTRUCTURE 1 noname 1