@MOLECULE 91827135 41 44 1 SMALL USER_CHARGES @ATOM 1 F1 2.6820 1.2136 1.4429 F 1 noname -0.1610 2 O1 -1.6009 -3.0223 -1.1190 O.3 1 noname -0.1762 3 O2 -1.6831 -1.5826 -3.0577 O.2 1 noname -0.2299 4 O3 -1.6309 -4.7163 1.3424 O.3 1 noname -0.2100 5 O4 -0.9674 -2.7419 2.1991 O.2 1 noname -0.2444 6 N1 -1.0300 -0.8917 -0.8364 N.3 1 noname -0.1029 7 N2 5.8955 2.6628 -2.0591 N.2 1 noname -0.2076 8 N3 8.4583 3.7755 -1.9814 N.2 1 noname -0.2179 9 N4 9.1461 4.7771 -2.4083 N.3 1 noname 0.0619 10 N5 7.3947 5.6384 -1.5863 N.2 1 noname -0.0953 11 N6 8.5072 5.8868 -2.1776 N.2 1 noname -0.1704 12 C1 -1.9181 -1.1063 0.2538 C.3 1 noname 0.0499 13 C2 -2.1887 -2.6095 0.1206 C.3 1 noname 0.1673 14 C3 0.1458 -0.1247 -0.8448 C.2 1 noname -0.0023 15 C4 -1.4688 -1.8008 -1.8457 C.2 1 noname 0.1366 16 C5 0.8373 0.1980 0.3810 C.2 1 noname 0.0250 17 C6 0.6808 0.3226 -2.1060 C.2 1 noname -0.0295 18 C7 2.5964 1.3691 -0.9246 C.2 1 noname 0.0147 19 C8 -1.5548 -3.3694 1.2915 C.2 1 noname 0.1511 20 C9 2.0550 0.9334 0.3379 C.2 1 noname 0.0441 21 C10 1.8875 1.0606 -2.1448 C.2 1 noname -0.0229 22 C11 3.8327 2.1275 -0.9718 C.2 1 noname 0.0138 23 C12 4.1878 3.0620 0.0584 C.2 1 noname -0.0117 24 C13 4.7511 1.9397 -2.0610 C.2 1 noname 0.0254 25 C14 5.3851 3.8220 0.0480 C.2 1 noname 0.0212 26 C15 6.2056 3.5797 -1.0871 C.2 1 noname 0.0430 27 C16 7.3367 4.3040 -1.4591 C.2 1 noname 0.1471 28 C17 10.4064 4.6848 -3.0338 C.3 1 noname 0.0117 29 H1 -2.8424 -0.5542 0.0835 H 1 noname 0.0473 30 H2 -1.5225 -0.7798 1.2155 H 1 noname 0.0473 31 H3 -3.2664 -2.7915 0.1162 H 1 noname 0.0734 32 H4 0.4532 -0.1009 1.2774 H 1 noname 0.0670 33 H5 0.1884 0.1067 -2.9728 H 1 noname 0.0639 34 H6 2.2592 1.3770 -3.0405 H 1 noname 0.0630 35 H7 3.5443 3.1862 0.8400 H 1 noname 0.0630 36 H8 4.5469 1.2815 -2.8130 H 1 noname 0.0846 37 H9 5.6342 4.4807 0.7858 H 1 noname 0.0646 38 H10 -0.9194 -5.2312 1.7772 H 1 noname 0.2214 39 H11 10.3463 5.1079 -4.0365 H 1 noname 0.0472 40 H12 10.7042 3.6382 -3.0983 H 1 noname 0.0472 41 H13 11.1431 5.2368 -2.4501 H 1 noname 0.0472 @BOND 1 1 20 1 2 2 13 1 3 2 15 1 4 3 15 2 5 4 19 1 6 4 38 1 7 5 19 2 8 6 12 1 9 6 14 1 10 6 15 1 11 7 24 1 12 7 26 2 13 8 9 1 14 8 27 2 15 9 11 1 16 9 28 1 17 10 11 2 18 10 27 1 19 12 13 1 20 12 29 1 21 12 30 1 22 13 19 1 23 13 31 1 24 14 16 2 25 14 17 1 26 16 20 1 27 16 32 1 28 17 21 2 29 17 33 1 30 18 20 2 31 18 21 1 32 18 22 1 33 21 34 1 34 22 23 1 35 22 24 2 36 23 25 2 37 23 35 1 38 24 36 1 39 25 26 1 40 25 37 1 41 26 27 1 42 28 39 1 43 28 40 1 44 28 41 1 @SUBSTRUCTURE 1 noname 1