@MOLECULE 116191 69 72 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 3.5008 2.0469 6.4431 C.3 1 noname 0.0189 13 C10 2.2408 2.6860 4.2986 C.3 1 noname 0.0189 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 2.5671 2.9837 7.2785 C.3 1 noname 0.0117 17 C13 1.7199 3.9417 5.0539 C.3 1 noname 0.0117 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 -0.2984 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 0.0219 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 0.5694 4.5573 8.5760 C.3 1 noname 0.0595 29 C23 2.6118 -4.7255 0.4619 C.2 1 noname 0.0129 30 C24 1.2071 -5.9184 -1.1742 C.2 1 noname -0.0243 31 O2 0.1835 5.7540 9.2358 O.3 1 noname -0.3776 32 N5 3.5487 -5.7232 0.2718 N.2 1 noname -0.2633 33 C25 2.1887 -6.9371 -1.3544 C.2 1 noname -0.0315 34 C26 -0.2941 5.4444 10.5367 C.3 1 noname 0.0699 35 C27 3.3782 -6.7916 -0.5868 C.2 1 noname 0.0173 36 C28 -0.7099 6.7338 11.2476 C.3 1 noname 0.0666 37 N6 4.3499 -7.7074 -0.6989 N.3 1 noname -0.1209 38 O3 -1.1875 6.4242 12.5486 O.3 1 noname -0.3938 39 H1 1.2862 -1.5814 1.1707 H 1 noname 0.0660 40 H2 -0.4321 0.7082 5.3502 H 1 noname 0.0631 41 H3 -2.0052 0.2235 3.4648 H 1 noname 0.0629 42 H4 3.6182 1.1272 7.0161 H 1 noname 0.0449 43 H5 4.3770 2.6360 6.1723 H 1 noname 0.0449 44 H6 3.0257 3.0452 3.6331 H 1 noname 0.0449 45 H7 1.3563 2.2006 3.8860 H 1 noname 0.0449 46 H8 2.0411 2.3427 7.9860 H 1 noname 0.0444 47 H9 3.1937 3.7979 7.6425 H 1 noname 0.0444 48 H10 2.5186 4.6832 5.0315 H 1 noname 0.0444 49 H11 0.7412 4.1822 4.6388 H 1 noname 0.0444 50 H12 -4.3519 0.4147 0.1347 H 1 noname 0.1061 51 H13 -2.5040 -2.8089 -2.7122 H 1 noname 0.0329 52 H14 -1.5282 -3.8958 -1.5160 H 1 noname 0.0329 53 H15 1.9955 5.4774 7.2896 H 1 noname 0.0454 54 H16 0.2465 5.2918 6.6034 H 1 noname 0.0454 55 H17 -3.8187 -4.2903 -0.4584 H 1 noname 0.0234 56 H18 -4.5075 -3.6878 -1.9850 H 1 noname 0.0234 57 H19 -3.4776 -5.1395 -1.9850 H 1 noname 0.0234 58 H20 -0.3463 3.9755 8.4699 H 1 noname 0.0579 59 H21 1.4027 4.1610 9.1562 H 1 noname 0.0579 60 H22 2.8234 -3.9149 1.1592 H 1 noname 0.0853 61 H23 0.2794 -5.9889 -1.7421 H 1 noname 0.0637 62 H24 2.0392 -7.7744 -2.0360 H 1 noname 0.0656 63 H25 -1.1884 4.8406 10.3821 H 1 noname 0.0590 64 H26 0.5606 5.0262 11.0684 H 1 noname 0.0590 65 H27 0.1844 7.3375 11.4022 H 1 noname 0.0587 66 H28 -1.5646 7.1520 10.7160 H 1 noname 0.0587 67 H29 4.1163 -8.6891 -0.7412 H 1 noname 0.1257 68 H30 5.3161 -7.4160 -0.7412 H 1 noname 0.1257 69 H31 -1.2271 5.4711 12.6565 H 1 noname 0.2101 @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 1 34 29 32 1 35 30 33 2 36 31 34 1 37 32 35 2 38 33 35 1 39 34 36 1 40 35 37 1 41 36 38 1 42 4 39 1 43 6 40 1 44 10 41 1 45 12 42 1 46 12 43 1 47 13 44 1 48 13 45 1 49 16 46 1 50 16 47 1 51 17 48 1 52 17 49 1 53 18 50 1 54 24 51 1 55 24 52 1 56 25 53 1 57 25 54 1 58 27 55 1 59 27 56 1 60 27 57 1 61 28 58 1 62 28 59 1 63 29 60 1 64 30 61 1 65 33 62 1 66 34 63 1 67 34 64 1 68 36 65 1 69 36 66 1 70 37 67 1 71 37 68 1 72 38 69 1 @SUBSTRUCTURE 1 noname 1