@MOLECULE 91810688 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 -0.4009 6.0949 3.6646 S.3 1 noname -0.0641 2 S2 -2.5810 3.4148 -1.1614 S 1 noname 0.0333 3 F1 1.0128 9.9737 10.0584 F 1 noname -0.1684 4 F2 2.1933 10.2089 8.1684 F 1 noname -0.1684 5 F3 0.8712 11.8858 8.8909 F 1 noname -0.1684 6 O1 -0.3388 10.6158 6.7730 O.3 1 noname -0.2664 7 O2 -2.4046 2.3342 0.1664 O.3 1 noname -0.0726 8 O3 -2.4195 5.0373 -0.6404 O.3 1 noname -0.1146 9 O4 -4.0466 3.2218 -1.7780 O.2 1 noname -0.1257 10 O5 -1.4748 3.1005 -2.2766 O.2 1 noname -0.1257 11 N1 0.9657 4.0442 2.6541 N.3 1 noname -0.0162 12 N2 -1.1587 4.1254 2.0161 N.2 1 noname -0.1999 13 N3 -3.2156 8.7492 4.4915 N.2 1 noname -0.2617 14 C1 0.7892 3.0416 1.8110 C.2 1 noname -0.0431 15 C2 -0.5435 3.1011 1.4198 C.2 1 noname 0.0524 16 C3 -1.9926 8.1224 4.4632 C.2 1 noname 0.0088 17 C4 -0.9154 8.7426 5.2212 C.2 1 noname 0.0129 18 C5 -2.0264 6.8753 3.6128 C.3 1 noname 0.0436 19 C6 -0.2051 4.6902 2.7436 C.2 1 noname -0.0095 20 C7 -1.0871 2.2150 0.4967 C.2 1 noname 0.0642 21 C8 -1.2267 9.9216 5.9798 C.2 1 noname 0.0126 22 C9 1.6727 2.0681 1.3064 C.2 1 noname -0.0300 23 C10 -0.2220 1.2254 -0.0455 C.2 1 noname 0.0117 24 C11 0.5563 8.4308 5.4000 C.3 1 noname 0.0206 25 C12 1.1454 1.1585 0.3567 C.2 1 noname -0.0305 26 C13 -2.4939 10.5031 5.9301 C.2 1 noname 0.0019 27 C14 -3.4919 9.8926 5.1780 C.2 1 noname -0.0038 28 C15 -0.1972 9.9745 8.0501 C.3 1 noname 0.1490 29 C16 1.0140 10.5250 8.8038 C.3 1 noname 0.4120 30 H1 -2.7632 6.1698 3.9812 H 1 noname 0.0451 31 H2 -2.3015 7.1018 2.5884 H 1 noname 0.0451 32 H3 1.7781 4.2767 3.1032 H 1 noname 0.1548 33 H4 2.6609 2.0237 1.6036 H 1 noname 0.0643 34 H5 -0.6061 0.5754 -0.7343 H 1 noname 0.0651 35 H6 1.0743 7.5318 5.0490 H 1 noname 0.0281 36 H7 0.8499 8.6412 6.4284 H 1 noname 0.0281 37 H8 1.0449 9.2624 4.8922 H 1 noname 0.0281 38 H9 1.7510 0.4411 -0.0573 H 1 noname 0.0624 39 H10 -2.6804 11.3624 6.4522 H 1 noname 0.0666 40 H11 -4.4248 10.3062 5.1534 H 1 noname 0.0840 41 H12 -1.0983 10.1387 8.6411 H 1 noname 0.0667 42 H13 -0.1153 8.8950 7.9231 H 1 noname 0.0667 43 H14 -2.6656 5.6413 -1.3718 H 1 noname 0.2408 @BOND 1 1 18 1 2 1 19 1 3 2 7 1 4 2 8 1 5 2 9 2 6 2 10 2 7 3 29 1 8 4 29 1 9 5 29 1 10 6 21 1 11 6 28 1 12 7 20 1 13 8 43 1 14 11 14 1 15 11 19 1 16 11 32 1 17 12 15 1 18 12 19 2 19 13 16 2 20 13 27 1 21 14 15 2 22 14 22 1 23 15 20 1 24 16 17 1 25 16 18 1 26 17 21 2 27 17 24 1 28 18 30 1 29 18 31 1 30 20 23 2 31 21 26 1 32 22 25 2 33 22 33 1 34 23 25 1 35 23 34 1 36 24 35 1 37 24 36 1 38 24 37 1 39 25 38 1 40 26 27 2 41 26 39 1 42 27 40 1 43 28 29 1 44 28 41 1 45 28 42 1 @SUBSTRUCTURE 1 noname 1