@MOLECULE DB07359 45 48 1 SMALL USER_CHARGES @ATOM 1 S1 0.3588 1.3192 -0.0574 S.3 1 noname -0.1877 2 C1 2.0988 1.0412 -0.0382 C.2 1 noname 0.1022 3 C2 0.3321 3.0700 -0.1604 C.2 1 noname 0.0301 4 N1 2.6027 2.3026 -0.1039 N.2 1 noname -0.1976 5 N2 2.6604 -0.2091 0.0280 N.3 1 noname -0.0861 6 C3 1.7082 3.3437 -0.1664 C.2 1 noname 0.0387 7 C4 4.0266 -0.6037 0.0297 C.2 1 noname 0.1292 8 C5 2.1851 4.7218 -0.2383 C.3 1 noname 0.0391 9 O1 4.8567 0.3291 -0.0265 O.2 1 noname -0.2629 10 C6 4.6109 -1.9884 0.0898 C.2 1 noname 0.0730 11 N3 5.9709 -1.8046 0.1949 N.2 1 noname -0.1777 12 C7 4.1784 -3.3679 0.0748 C.2 1 noname 0.0548 13 C8 6.9002 -2.8092 0.2731 C.2 1 noname 0.0457 14 S2 2.7444 -4.3965 0.0258 S.3 1 noname -0.0854 15 C9 5.1284 -4.4100 0.1337 C.2 1 noname 0.0028 16 S3 8.6153 -2.5219 0.5294 S.3 1 noname -0.0256 17 C10 6.5000 -4.1540 0.2347 C.2 1 noname 0.0245 18 C11 1.1583 -3.7849 -0.1386 C.2 1 noname -0.0282 19 C12 9.3492 -2.0957 -1.0061 C.2 1 noname 0.0373 20 C13 0.1720 -4.8167 -0.1350 C.2 1 noname -0.0173 21 C14 0.8331 -2.4036 -0.2771 C.2 1 noname -0.0173 22 N4 10.5773 -1.5733 -1.1391 N.2 1 noname -0.1445 23 N5 8.7875 -2.2120 -2.2136 N.3 1 noname 0.0167 24 C15 -1.2145 -4.4478 -0.2750 C.2 1 noname -0.0003 25 C16 -0.5532 -2.0405 -0.4146 C.2 1 noname -0.0003 26 N6 10.7762 -1.3518 -2.3972 N.2 1 noname -0.1624 27 C17 9.6888 -1.7363 -3.0847 C.2 1 noname 0.0024 28 C18 7.5096 -2.7289 -2.5102 C.3 1 noname -0.0454 29 C19 -1.5551 -3.0641 -0.4121 C.2 1 noname 0.0282 30 F1 -2.8057 -2.7281 -0.5377 F 1 noname -0.1652 31 H1 -0.4176 3.8595 -0.2123 H 1 noname 0.0759 32 H2 1.9696 -0.9438 0.0834 H 1 noname 0.1399 33 H3 2.3203 5.1125 0.7703 H 1 noname 0.0296 34 H4 3.1365 4.7497 -0.7693 H 1 noname 0.0296 35 H5 1.4544 5.3319 -0.7693 H 1 noname 0.0296 36 H6 4.7919 -5.4462 0.1003 H 1 noname 0.0636 37 H7 7.2249 -4.9667 0.2813 H 1 noname 0.0651 38 H8 0.4700 -5.8597 -0.0280 H 1 noname 0.0635 39 H9 1.6197 -1.6490 -0.2778 H 1 noname 0.0635 40 H10 -1.9967 -5.2069 -0.2771 H 1 noname 0.0653 41 H11 -0.8430 -0.9951 -0.5202 H 1 noname 0.0653 42 H12 9.5598 -1.6731 -4.1652 H 1 noname 0.1036 43 H13 6.9799 -2.9431 -1.5820 H 1 noname 0.0437 44 H14 6.9468 -1.9965 -3.0890 H 1 noname 0.0437 45 H15 7.6142 -3.6466 -3.0890 H 1 noname 0.0437 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 1 8 6 8 1 9 7 9 2 10 7 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 1 17 13 17 2 18 14 18 1 19 15 17 1 20 16 19 1 21 18 20 2 22 18 21 1 23 19 22 2 24 19 23 1 25 20 24 1 26 21 25 2 27 22 26 1 28 23 27 1 29 23 28 1 30 24 29 2 31 25 29 1 32 26 27 2 33 29 30 1 34 3 31 1 35 5 32 1 36 8 33 1 37 8 34 1 38 8 35 1 39 15 36 1 40 17 37 1 41 20 38 1 42 21 39 1 43 24 40 1 44 25 41 1 45 27 42 1 46 28 43 1 47 28 44 1 48 28 45 1 @SUBSTRUCTURE 1 noname 1