@MOLECULE 117587637 45 46 1 SMALL USER_CHARGES @ATOM 1 S1 3.9606 2.7333 2.3484 S 1 noname -0.0325 2 F1 -1.8492 1.5890 -2.6138 F 1 noname -0.1660 3 F2 -2.7030 0.5753 -0.8284 F 1 noname -0.1660 4 F3 -3.0767 2.6964 -1.1980 F 1 noname -0.1660 5 O1 4.0677 1.7183 -0.9917 O.2 1 noname -0.2748 6 O2 4.0774 3.7553 3.5846 O.2 1 noname -0.1888 7 O3 5.1272 3.1051 1.3079 O.2 1 noname -0.1888 8 N1 2.4963 0.4447 -0.0380 N.3 1 noname -0.1271 9 N2 2.5019 3.1994 1.5799 N.3 1 noname 0.1142 10 N3 0.4880 3.5008 0.7843 N.2 1 noname -0.2279 11 C1 4.9221 -0.4532 -0.2805 C.3 1 noname 0.0330 12 C2 6.3160 0.2781 -0.0476 C.3 1 noname -0.0421 13 C3 4.5635 -1.5108 0.8391 C.3 1 noname -0.0421 14 C4 7.3571 -0.3630 0.9212 C.3 1 noname -0.0525 15 C5 5.6955 -2.0662 1.7813 C.3 1 noname -0.0525 16 C6 6.7146 -0.9583 2.1993 C.3 1 noname -0.0532 17 C7 3.8295 0.6183 -0.4128 C.2 1 noname 0.1321 18 C8 1.5042 1.4136 0.0662 C.2 1 noname 0.0323 19 C9 1.5662 2.6599 0.7664 C.2 1 noname 0.0579 20 C10 0.2501 1.1289 -0.5649 C.2 1 noname 0.0164 21 C11 -0.8485 2.0221 -0.5344 C.2 1 noname 0.0123 22 C12 4.0815 0.9972 2.9607 C.3 1 noname 0.0690 23 C13 -0.6829 3.2050 0.1901 C.2 1 noname 0.0278 24 C14 -2.1051 1.7244 -1.2733 C.3 1 noname 0.4176 25 C15 3.2059 0.6660 4.1812 C.3 1 noname -0.0476 26 H1 5.0899 -0.9696 -1.2257 H 1 noname 0.0397 27 H2 3.7393 -1.1336 1.4446 H 1 noname 0.0274 28 H3 4.1087 -2.3670 0.3410 H 1 noname 0.0274 29 H4 6.1390 1.3136 0.2429 H 1 noname 0.0274 30 H5 6.7961 0.3872 -1.0201 H 1 noname 0.0274 31 H6 5.2448 -2.5007 2.6737 H 1 noname 0.0267 32 H7 6.2519 -2.8046 1.2040 H 1 noname 0.0267 33 H8 7.9105 -1.1417 0.3963 H 1 noname 0.0267 34 H9 8.0794 0.4062 1.1945 H 1 noname 0.0267 35 H10 6.1928 -0.1715 2.7440 H 1 noname 0.0266 36 H11 7.4840 -1.3906 2.8391 H 1 noname 0.0266 37 H12 2.1803 -0.4666 0.0840 H 1 noname 0.1372 38 H13 0.1526 0.2570 -1.0768 H 1 noname 0.0647 39 H14 3.8483 0.3085 2.1487 H 1 noname 0.0474 40 H15 5.1187 0.8254 3.2485 H 1 noname 0.0474 41 H16 -1.4529 3.8543 0.3132 H 1 noname 0.0846 42 H17 3.3512 -0.3776 4.4601 H 1 noname 0.0243 43 H18 2.1579 0.8332 3.9327 H 1 noname 0.0243 44 H19 3.4883 1.3078 5.0158 H 1 noname 0.0243 45 H20 2.1290 3.9708 2.0346 H 1 noname 0.1519 @BOND 1 1 6 2 2 1 7 2 3 1 9 1 4 1 22 1 5 2 24 1 6 3 24 1 7 4 24 1 8 5 17 2 9 8 17 1 10 8 18 1 11 8 37 1 12 9 19 1 13 9 45 1 14 10 19 1 15 10 23 2 16 11 12 1 17 11 13 1 18 11 17 1 19 11 26 1 20 12 14 1 21 12 29 1 22 12 30 1 23 13 15 1 24 13 27 1 25 13 28 1 26 14 16 1 27 14 33 1 28 14 34 1 29 15 16 1 30 15 31 1 31 15 32 1 32 16 35 1 33 16 36 1 34 18 19 2 35 18 20 1 36 20 21 2 37 20 38 1 38 21 23 1 39 21 24 1 40 22 25 1 41 22 39 1 42 22 40 1 43 23 41 1 44 25 42 1 45 25 43 1 46 25 44 1 @SUBSTRUCTURE 1 noname 1