@MOLECULE 116137 68 71 1 SMALL USER_CHARGES @ATOM 1 F1 3.0757 -1.1310 3.0487 F 1 noname -0.1568 2 C1 1.8198 -0.8001 3.1257 C.2 1 noname 0.0676 3 C2 1.2958 -0.1379 4.2774 C.2 1 noname 0.0465 4 C3 0.9139 -1.0836 2.0661 C.2 1 noname 0.0321 5 C4 2.2115 0.3135 5.3401 C.2 1 noname 0.0324 6 C5 -0.0740 0.2270 4.4401 C.2 1 noname 0.0037 7 C6 -0.4743 -0.7224 2.1662 C.2 1 noname -0.0001 8 O1 2.3970 -0.3715 6.3691 O.2 1 noname -0.2913 9 N1 2.9094 1.6175 5.1435 N.3 1 noname -0.0633 10 C7 -0.9577 -0.0617 3.3670 C.2 1 noname -0.0216 11 C8 -1.4056 -1.0123 1.0939 C.2 1 noname 0.0476 12 C9 2.2408 2.6860 4.2986 C.3 1 noname 0.0190 13 C10 3.5008 2.0469 6.4431 C.3 1 noname 0.0190 14 N2 -2.4847 -0.1596 1.0262 N.2 1 noname -0.2222 15 C11 -1.3248 -2.0960 0.1431 C.2 1 noname 0.0406 16 C12 1.7199 3.9417 5.0539 C.3 1 noname 0.0119 17 C13 2.5671 2.9837 7.2785 C.3 1 noname 0.0119 18 C14 -3.5146 -0.2831 0.1415 C.2 1 noname 0.0454 19 C15 -0.3842 -3.0221 0.0157 C.1 1 noname -0.0101 20 C16 -2.4022 -2.2059 -0.7574 C.2 1 noname 0.0370 21 N3 1.4813 3.6587 6.4950 N.3 1 noname -0.2957 22 N4 -3.4414 -1.3257 -0.7341 N.2 1 noname -0.2309 23 C17 0.4555 -3.8766 -0.1317 C.1 1 noname -0.0269 24 C18 -2.4052 -3.2876 -1.7379 C.3 1 noname 0.0467 25 C19 1.0840 4.8909 7.1743 C.3 1 noname 0.0303 26 C20 1.3920 -4.8110 -0.2800 C.2 1 noname -0.0258 27 C21 -3.6411 -4.1644 -1.5264 C.3 1 noname -0.0597 28 C22 2.2907 5.8252 7.2830 C.3 1 noname 0.0616 29 C23 0.5694 4.5573 8.5760 C.3 1 noname -0.0473 30 C24 2.6118 -4.7255 0.4619 C.2 1 noname 0.0129 31 C25 1.2071 -5.9184 -1.1742 C.2 1 noname -0.0243 32 O2 1.9048 7.0219 7.9428 O.3 1 noname -0.3829 33 N5 3.5487 -5.7232 0.2718 N.2 1 noname -0.2633 34 C26 2.1887 -6.9371 -1.3544 C.2 1 noname -0.0315 35 C27 3.0248 7.8890 8.0437 C.3 1 noname 0.0356 36 C28 3.3782 -6.7916 -0.5868 C.2 1 noname 0.0173 37 N6 4.3499 -7.7074 -0.6989 N.3 1 noname -0.1209 38 H1 1.2862 -1.5814 1.1707 H 1 noname 0.0660 39 H2 -0.4321 0.7082 5.3502 H 1 noname 0.0631 40 H3 -2.0052 0.2235 3.4648 H 1 noname 0.0629 41 H4 3.0257 3.0452 3.6331 H 1 noname 0.0449 42 H5 1.3563 2.2006 3.8860 H 1 noname 0.0449 43 H6 3.6182 1.1272 7.0161 H 1 noname 0.0449 44 H7 4.3770 2.6360 6.1723 H 1 noname 0.0449 45 H8 2.5186 4.6832 5.0315 H 1 noname 0.0444 46 H9 0.7412 4.1822 4.6388 H 1 noname 0.0444 47 H10 2.0411 2.3427 7.9860 H 1 noname 0.0444 48 H11 3.1937 3.7979 7.6425 H 1 noname 0.0444 49 H12 -4.3519 0.4147 0.1347 H 1 noname 0.1061 50 H13 -2.5040 -2.8089 -2.7122 H 1 noname 0.0329 51 H14 -1.5282 -3.8958 -1.5160 H 1 noname 0.0329 52 H15 0.2969 5.3471 6.5738 H 1 noname 0.0488 53 H16 -3.8187 -4.2903 -0.4584 H 1 noname 0.0234 54 H17 -4.5075 -3.6878 -1.9850 H 1 noname 0.0234 55 H18 -3.4776 -5.1395 -1.9850 H 1 noname 0.0234 56 H19 3.0237 5.3550 7.9385 H 1 noname 0.0582 57 H20 2.5755 6.1276 6.2752 H 1 noname 0.0582 58 H21 0.5244 3.4751 8.6985 H 1 noname 0.0247 59 H22 1.2440 4.9795 9.3208 H 1 noname 0.0247 60 H23 -0.4269 4.9795 8.7073 H 1 noname 0.0247 61 H24 2.8234 -3.9149 1.1592 H 1 noname 0.0853 62 H25 0.2794 -5.9889 -1.7421 H 1 noname 0.0637 63 H26 2.0392 -7.7744 -2.0360 H 1 noname 0.0656 64 H27 3.2536 8.0662 9.0946 H 1 noname 0.0529 65 H28 3.8851 7.4295 7.5570 H 1 noname 0.0529 66 H29 2.7954 8.8369 7.5570 H 1 noname 0.0529 67 H30 4.1163 -8.6891 -0.7412 H 1 noname 0.1257 68 H31 5.3161 -7.4160 -0.7412 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 25 21 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 28 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 6 39 1 43 10 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 18 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 31 62 1 66 34 63 1 67 35 64 1 68 35 65 1 69 35 66 1 70 37 67 1 71 37 68 1 @SUBSTRUCTURE 1 noname 1