@MOLECULE 125416 42 44 1 SMALL USER_CHARGES @ATOM 1 F1 3.4477 0.1377 -1.8540 F 1 noname -0.1785 2 C1 4.1682 0.5181 -0.7513 C.3 1 noname 0.3497 3 F2 5.2145 1.3137 -1.1412 F 1 noname -0.1785 4 O1 3.3285 1.2417 0.1362 O.3 1 noname -0.2280 5 C2 4.0379 1.6163 1.2220 C.2 1 noname 0.0204 6 C3 4.1225 0.7964 2.3617 C.2 1 noname 0.0441 7 C4 4.7242 2.8432 1.2624 C.2 1 noname 0.0304 8 N1 4.8490 1.2116 3.4366 N.2 1 noname -0.2353 9 C5 5.4951 3.2926 2.3926 C.2 1 noname 0.0234 10 C6 5.5416 2.3951 3.5414 C.2 1 noname 0.0543 11 C7 6.0920 4.5794 2.1710 C.2 1 noname 0.0829 12 N2 6.0957 2.3189 4.8202 N.3 1 noname 0.0112 13 N3 6.8618 5.1852 3.1163 N.2 1 noname -0.2163 14 N4 5.9051 5.2594 0.9752 N.2 1 noname -0.2377 15 C8 6.8631 2.9038 5.7849 C.2 1 noname -0.0101 16 C9 7.4282 6.4065 2.9056 C.2 1 noname 0.0966 17 C10 6.4564 6.4774 0.7358 C.2 1 noname 0.0688 18 C11 7.0456 2.1857 7.0157 C.2 1 noname 0.0077 19 C12 7.5048 4.1659 5.6881 C.2 1 noname -0.0266 20 N5 7.2137 7.0274 1.7196 N.2 1 noname -0.2265 21 N6 8.1822 6.9825 3.8518 N.3 1 noname -0.0771 22 C13 6.2427 7.1695 -0.5318 C.3 1 noname 0.0696 23 N7 7.8218 2.7537 8.0190 N.2 1 noname -0.2277 24 C14 8.2992 4.7499 6.7117 C.2 1 noname 0.0027 25 C15 8.4366 3.9856 7.8999 C.2 1 noname 0.0326 26 O2 9.1746 4.4665 8.9229 O.3 1 noname -0.2487 27 C16 8.3449 5.2273 9.7884 C.3 1 noname 0.0440 28 H1 4.5717 -0.3760 -0.2763 H 1 noname 0.1388 29 H2 3.6204 -0.1697 2.4122 H 1 noname 0.0868 30 H3 4.6556 3.4750 0.3768 H 1 noname 0.0659 31 H4 5.8131 1.4432 5.2365 H 1 noname 0.1358 32 H5 6.5944 1.2086 7.1885 H 1 noname 0.0857 33 H6 7.3785 4.7265 4.7619 H 1 noname 0.0641 34 H7 8.9973 6.5044 4.2084 H 1 noname 0.1273 35 H8 7.9353 7.8946 4.2084 H 1 noname 0.1273 36 H9 6.1085 6.4369 -1.3277 H 1 noname 0.0312 37 H10 5.3524 7.7942 -0.4592 H 1 noname 0.0312 38 H11 7.1076 7.7942 -0.7551 H 1 noname 0.0312 39 H12 8.7737 5.7239 6.5928 H 1 noname 0.0667 40 H13 8.5943 4.9986 10.8246 H 1 noname 0.0535 41 H14 8.5033 6.2896 9.6026 H 1 noname 0.0535 42 H15 7.3003 4.9777 9.6026 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 11 1 11 9 10 1 12 10 12 1 13 11 13 2 14 11 14 1 15 12 15 1 16 13 16 1 17 14 17 2 18 15 18 2 19 15 19 1 20 16 20 2 21 16 21 1 22 17 22 1 23 17 20 1 24 18 23 1 25 19 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 26 27 1 30 2 28 1 31 6 29 1 32 7 30 1 33 12 31 1 34 18 32 1 35 19 33 1 36 21 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 22 38 1 41 24 39 1 42 27 40 1 43 27 41 1 44 27 42 1 @SUBSTRUCTURE 1 noname 1