@MOLECULE DB03376 47 49 1 SMALL USER_CHARGES @ATOM 1 S1 6.3669 1.4554 1.2855 S 1 noname 0.0396 2 O1 6.3668 1.7473 2.8485 O.2 1 noname -0.1309 3 O2 7.8134 1.7449 0.6923 O.2 1 noname -0.1309 4 O3 5.9604 -0.1624 1.0145 O.3 1 noname -0.1078 5 N1 5.2661 2.4287 0.5458 N.2 1 noname -0.0367 6 C1 4.6736 -0.2337 0.4181 C.3 1 noname 0.1009 7 C2 5.3162 3.6914 0.7150 C.2 1 noname 0.1032 8 C3 4.3056 -1.6984 0.1728 C.3 1 noname 0.1139 9 O4 6.2513 4.2177 1.4837 O.3 1 noname -0.2482 10 C4 4.3593 4.5374 0.0720 C.3 1 noname 0.0679 11 O5 4.2937 -2.3904 1.3976 O.3 1 noname -0.3483 12 C5 2.8904 -1.7791 -0.4035 C.3 1 noname 0.1127 13 N2 3.6086 5.2805 1.0830 N.3 1 noname -0.3211 14 C6 5.0850 5.5202 -0.8490 C.3 1 noname -0.0421 15 C7 3.4444 -3.4912 1.1224 C.3 1 noname 0.1590 16 O6 2.9557 -2.1773 -1.7650 O.3 1 noname -0.3873 17 C8 2.2298 -2.8824 0.4181 C.3 1 noname 0.1258 18 N3 3.2222 -4.2645 2.3045 N.3 1 noname 0.0257 19 O7 1.6574 -3.8447 -0.4552 O.3 1 noname -0.3857 20 C9 4.2046 -4.8255 3.0449 C.2 1 noname 0.1238 21 C10 2.0421 -4.5547 2.9315 C.2 1 noname -0.0362 22 N4 5.5620 -4.8613 2.8810 N.2 1 noname -0.2441 23 C11 3.5599 -5.4095 4.1452 C.2 1 noname 0.0254 24 N5 2.2434 -5.2544 4.0611 N.2 1 noname -0.2172 25 C12 6.3331 -5.4709 3.8416 C.2 1 noname 0.0503 26 C13 4.3563 -6.0266 5.1290 C.2 1 noname 0.0729 27 N6 5.7066 -6.0239 4.9324 N.2 1 noname -0.2575 28 N7 3.8105 -6.5933 6.2137 N.3 1 noname -0.1031 29 H1 3.9856 0.1673 1.1623 H 1 noname 0.0615 30 H2 4.7746 0.2559 -0.5505 H 1 noname 0.0615 31 H3 5.0509 -2.1853 -0.4562 H 1 noname 0.0657 32 H4 6.0187 4.0868 2.4058 H 1 noname 0.2196 33 H5 3.6712 3.8879 -0.4690 H 1 noname 0.0549 34 H6 2.3457 -0.8352 -0.4278 H 1 noname 0.0657 35 H7 3.9647 6.1587 1.4322 H 1 noname 0.1191 36 H8 2.7340 4.9155 1.4322 H 1 noname 0.1191 37 H9 5.6248 6.2513 -0.2472 H 1 noname 0.0251 38 H10 5.7895 4.9761 -1.4780 H 1 noname 0.0251 39 H11 4.3576 6.0334 -1.4780 H 1 noname 0.0251 40 H12 3.9232 -4.2543 0.5087 H 1 noname 0.0853 41 H13 2.9583 -3.1359 -1.8182 H 1 noname 0.2106 42 H14 1.3956 -2.5829 1.0525 H 1 noname 0.0674 43 H15 1.2439 -4.5400 0.0616 H 1 noname 0.2107 44 H16 1.0553 -4.2621 2.5726 H 1 noname 0.1016 45 H17 7.4175 -5.5150 3.7405 H 1 noname 0.1062 46 H18 4.3862 -6.8069 7.0156 H 1 noname 0.1258 47 H19 2.8235 -6.8069 6.2293 H 1 noname 0.1258 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 8 6 1 8 7 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 10 13 1 13 10 14 1 14 11 15 1 15 12 16 1 16 12 17 1 17 15 18 1 18 15 17 1 19 17 19 1 20 18 20 1 21 18 21 1 22 20 22 2 23 20 23 1 24 21 24 2 25 22 25 1 26 23 26 2 27 23 24 1 28 25 27 2 29 26 28 1 30 26 27 1 31 6 29 1 32 6 30 1 33 8 31 1 34 9 32 1 35 10 33 1 36 12 34 1 37 13 35 1 38 13 36 1 39 14 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 16 41 1 44 17 42 1 45 19 43 1 46 21 44 1 47 25 45 1 48 28 46 1 49 28 47 1 @SUBSTRUCTURE 1 noname 1