@MOLECULE DB07229 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 5.9467 2.0969 -1.5128 O.3 1 noname -0.2816 2 C1 4.9410 2.5386 -0.7281 C.2 1 noname -0.0325 3 C2 6.7382 1.1663 -0.7889 C.3 1 noname 0.0423 4 C3 5.1225 3.6647 0.0664 C.2 1 noname -0.0261 5 C4 3.7238 1.8675 -0.7146 C.2 1 noname -0.0225 6 C5 4.0870 4.1195 0.8744 C.2 1 noname -0.0456 7 C6 2.6882 2.3223 0.0934 C.2 1 noname -0.0412 8 C7 2.8698 3.4483 0.8879 C.2 1 noname -0.0248 9 C8 4.2685 5.2455 1.6689 C.2 1 noname -0.0411 10 C9 1.4711 1.6511 0.1068 C.2 1 noname -0.0877 11 O2 1.8640 3.8901 1.6726 O.3 1 noname -0.8427 12 C10 3.2330 5.7004 2.4768 C.2 1 noname -0.0478 13 C11 5.4857 5.9167 1.6554 C.2 1 noname -0.0478 14 N1 1.3202 0.3259 -0.1115 N.3 1 noname -0.0613 15 C12 0.2318 2.2532 0.3483 C.2 1 noname -0.0191 16 C13 3.4145 6.8264 3.2713 C.2 1 noname -0.0576 17 C14 5.6672 7.0427 2.4499 C.2 1 noname -0.0576 18 C15 0.0122 0.0343 -0.0116 C.2 1 noname -0.0801 19 C16 -0.6950 1.2241 0.2348 C.2 1 noname -0.0218 20 C17 4.6317 7.4976 3.2578 C.2 1 noname -0.0606 21 C18 -0.6495 -1.2292 -0.1378 C.2 1 noname -0.0327 22 C19 -2.1247 1.2602 0.3044 C.2 1 noname -0.0035 23 C20 -2.0703 -1.2151 -0.0055 C.2 1 noname -0.0136 24 C21 -2.7928 0.0052 0.1911 C.2 1 noname -0.0029 25 C22 -4.1499 -0.0332 0.2720 C.2 1 noname 0.0007 26 N2 -4.7631 -1.1466 0.1728 N.2 1 noname 0.1638 27 N3 -4.8269 1.0738 0.4517 N.3 1 noname -0.1009 28 H1 6.6013 1.3273 0.2804 H 1 noname 0.0535 29 H2 6.4325 0.1521 -1.0457 H 1 noname 0.0535 30 H3 7.7883 1.3053 -1.0457 H 1 noname 0.0535 31 H4 6.0770 4.1910 0.0558 H 1 noname 0.0656 32 H5 3.5814 0.9845 -1.3376 H 1 noname 0.0656 33 H6 2.2785 5.1740 2.4874 H 1 noname 0.0629 34 H7 6.2977 5.5600 1.0218 H 1 noname 0.0629 35 H8 2.0580 -0.3333 -0.3145 H 1 noname 0.1528 36 H9 0.0312 3.3000 0.5761 H 1 noname 0.0649 37 H10 2.6025 7.1830 3.9049 H 1 noname 0.0622 38 H11 6.6217 7.5690 2.4393 H 1 noname 0.0622 39 H12 4.7741 8.3805 3.8809 H 1 noname 0.0622 40 H13 -0.1009 -2.1523 -0.3245 H 1 noname 0.0642 41 H14 -2.6743 2.1922 0.4364 H 1 noname 0.0638 42 H15 -2.6159 -2.1575 -0.0558 H 1 noname 0.0632 43 H16 -5.7722 -1.1656 0.1335 H 1 noname 0.2870 44 H17 -4.2399 -2.0096 0.1335 H 1 noname 0.2870 45 H18 -4.3418 1.9569 0.5210 H 1 noname 0.1297 46 H19 -5.8341 1.0441 0.5210 H 1 noname 0.1297 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 6 9 1 9 7 10 1 10 7 8 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 1 15 10 15 2 16 12 16 1 17 13 17 2 18 14 18 1 19 15 19 1 20 16 20 2 21 17 20 1 22 18 21 1 23 18 19 2 24 19 22 1 25 21 23 2 26 22 24 2 27 23 24 1 28 24 25 1 29 25 26 2 30 25 27 1 31 3 28 1 32 3 29 1 33 3 30 1 34 4 31 1 35 5 32 1 36 12 33 1 37 13 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 26 43 1 47 26 44 1 48 27 45 1 49 27 46 1 @SUBSTRUCTURE 1 noname 1