@MOLECULE DB02684 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 6.3669 1.4554 1.2855 S 1 noname 0.0397 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 -0.0364 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 0.1037 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 -0.2479 10 C4 4.3593 4.5374 0.0720 C.3 1 noname 0.0797 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 -0.3202 14 C6 5.0850 5.5202 -0.8490 C.3 1 noname 0.0133 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 S2 3.8805 6.5852 -1.6584 S.3 1 noname -0.1771 19 N3 3.2222 -4.2645 2.3045 N.3 1 noname 0.0257 20 O7 1.6574 -3.8447 -0.4552 O.3 1 noname -0.3857 21 C9 4.2046 -4.8255 3.0449 C.2 1 noname 0.1238 22 C10 2.0421 -4.5547 2.9315 C.2 1 noname -0.0362 23 N4 5.5620 -4.8613 2.8810 N.2 1 noname -0.2441 24 C11 3.5599 -5.4095 4.1452 C.2 1 noname 0.0254 25 N5 2.2434 -5.2544 4.0611 N.2 1 noname -0.2172 26 C12 6.3331 -5.4709 3.8416 C.2 1 noname 0.0503 27 C13 4.3563 -6.0266 5.1290 C.2 1 noname 0.0729 28 N6 5.7066 -6.0239 4.9324 N.2 1 noname -0.2575 29 N7 3.8105 -6.5933 6.2137 N.3 1 noname -0.1031 30 H1 3.9856 0.1673 1.1623 H 1 noname 0.0615 31 H2 4.7746 0.2559 -0.5505 H 1 noname 0.0615 32 H3 5.0509 -2.1853 -0.4562 H 1 noname 0.0657 33 H4 6.0187 4.0868 2.4058 H 1 noname 0.2196 34 H5 3.6712 3.8879 -0.4690 H 1 noname 0.0561 35 H6 2.3457 -0.8352 -0.4278 H 1 noname 0.0657 36 H7 3.9647 6.1587 1.4322 H 1 noname 0.1191 37 H8 2.7340 4.9155 1.4322 H 1 noname 0.1191 38 H9 5.6960 6.1140 -0.1692 H 1 noname 0.0398 39 H10 5.5611 4.8802 -1.5918 H 1 noname 0.0398 40 H11 3.9232 -4.2543 0.5087 H 1 noname 0.0853 41 H12 2.9583 -3.1359 -1.8182 H 1 noname 0.2106 42 H13 1.3956 -2.5829 1.0525 H 1 noname 0.0674 43 H14 3.1668 7.2162 -0.7446 H 1 noname 0.1022 44 H15 1.2439 -4.5400 0.0616 H 1 noname 0.2107 45 H16 1.0553 -4.2621 2.5726 H 1 noname 0.1016 46 H17 7.4175 -5.5150 3.7405 H 1 noname 0.1062 47 H18 4.3862 -6.8069 7.0156 H 1 noname 0.1258 48 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 14 18 1 18 15 19 1 19 15 17 1 20 17 20 1 21 19 21 1 22 19 22 1 23 21 23 2 24 21 24 1 25 22 25 2 26 23 26 1 27 24 27 2 28 24 25 1 29 26 28 2 30 27 29 1 31 27 28 1 32 6 30 1 33 6 31 1 34 8 32 1 35 9 33 1 36 10 34 1 37 12 35 1 38 13 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 16 41 1 44 17 42 1 45 18 43 1 46 20 44 1 47 22 45 1 48 26 46 1 49 29 47 1 50 29 48 1 @SUBSTRUCTURE 1 noname 1