@MOLECULE 90479136 53 58 1 SMALL USER_CHARGES @ATOM 1 O1 1.3791 1.5546 -1.1570 O.3 1 noname -0.3561 2 O2 2.2152 -3.1931 -1.1138 O.3 1 noname -0.2068 3 O3 0.9347 -2.2427 -2.7042 O.2 1 noname -0.2509 4 N1 4.4761 0.4059 0.9037 N.3 1 noname -0.2920 5 N2 1.3273 1.7343 1.1864 N.3 1 noname -0.1139 6 C1 1.7981 -0.3668 0.2016 C.3 1 noname 0.0605 7 C2 2.0716 1.1736 0.0900 C.3 1 noname 0.1518 8 C3 2.1749 -0.6838 -1.3071 C.3 1 noname 0.1001 9 C4 3.6594 1.3780 0.0252 C.3 1 noname 0.0547 10 C5 3.6997 -0.3282 -1.7241 C.3 1 noname 0.0009 11 C6 4.0712 1.1922 -1.4744 C.3 1 noname -0.0255 12 C7 2.5521 -1.1356 1.3664 C.3 1 noname -0.0252 13 C8 1.2557 0.3580 -1.9959 C.3 1 noname 0.0658 14 C9 0.3802 -0.2516 0.6505 C.2 1 noname -0.0544 15 C10 3.7218 -0.3023 1.9716 C.3 1 noname 0.0001 16 C11 4.8331 -1.1842 -1.0386 C.2 1 noname -0.0668 17 C12 5.4225 -0.6104 0.2974 C.3 1 noname 0.0201 18 C13 0.1895 1.0229 1.2474 C.2 1 noname -0.0251 19 C14 1.7343 -2.1058 -1.7533 C.2 1 noname 0.1442 20 C15 1.0240 3.0829 0.9078 C.3 1 noname -0.0055 21 C16 -0.7136 -1.1171 0.3500 C.2 1 noname -0.0562 22 C17 -1.0972 1.4744 1.6396 C.2 1 noname -0.0632 23 C18 5.2647 -2.3276 -1.5633 C.2 1 noname -0.0760 24 C19 -2.0041 -0.6299 0.6492 C.2 1 noname -0.0876 25 C20 -2.1902 0.6389 1.2925 C.2 1 noname -0.0634 26 C21 4.6986 -2.8131 -2.7834 C.3 1 noname -0.0466 27 C22 1.4286 -4.3722 -1.0283 C.3 1 noname 0.0453 28 H1 3.8860 2.3994 0.3114 H 1 noname 0.0512 29 H2 3.8086 -0.5167 -2.7957 H 1 noname 0.0362 30 H3 3.4473 1.8267 -2.1039 H 1 noname 0.0290 31 H4 5.1331 1.3509 -1.6626 H 1 noname 0.0290 32 H5 1.8419 -1.3896 2.1532 H 1 noname 0.0290 33 H6 2.9358 -2.0603 0.9354 H 1 noname 0.0290 34 H7 0.2251 0.0038 -1.9742 H 1 noname 0.0579 35 H8 1.5233 0.5390 -3.0369 H 1 noname 0.0579 36 H9 3.3221 0.4254 2.6778 H 1 noname 0.0431 37 H10 4.3755 -0.9816 2.5187 H 1 noname 0.0431 38 H11 5.5818 -1.4252 1.0037 H 1 noname 0.0477 39 H12 6.3849 -0.1749 0.0288 H 1 noname 0.0477 40 H13 0.4602 3.5076 1.7383 H 1 noname 0.0399 41 H14 0.4281 3.1405 -0.0031 H 1 noname 0.0399 42 H15 1.9493 3.6429 0.7726 H 1 noname 0.0399 43 H16 -0.5703 -2.0401 -0.0597 H 1 noname 0.0626 44 H17 -1.2292 2.3515 2.1434 H 1 noname 0.0639 45 H18 5.9779 -2.8426 -1.1091 H 1 noname 0.0573 46 H19 -2.8199 -1.1906 0.4033 H 1 noname 0.0622 47 H20 -3.1377 0.9500 1.5070 H 1 noname 0.0623 48 H21 4.2486 -3.7909 -2.6114 H 1 noname 0.0273 49 H22 3.9348 -2.1178 -3.1315 H 1 noname 0.0273 50 H23 5.4810 -2.9008 -3.5373 H 1 noname 0.0273 51 H24 1.2487 -4.6138 0.0193 H 1 noname 0.0536 52 H25 0.4760 -4.2108 -1.5327 H 1 noname 0.0536 53 H26 1.9574 -5.1972 -1.5057 H 1 noname 0.0536 @BOND 1 1 7 1 2 1 13 1 3 2 19 1 4 2 27 1 5 3 19 2 6 4 9 1 7 4 15 1 8 4 17 1 9 7 5 1 10 5 18 1 11 5 20 1 12 6 7 1 13 6 8 1 14 6 12 1 15 6 14 1 16 7 9 1 17 8 10 1 18 8 13 1 19 8 19 1 20 9 11 1 21 9 28 1 22 10 11 1 23 10 16 1 24 10 29 1 25 11 30 1 26 11 31 1 27 12 15 1 28 12 32 1 29 12 33 1 30 13 34 1 31 13 35 1 32 14 18 1 33 14 21 2 34 15 36 1 35 15 37 1 36 16 17 1 37 16 23 2 38 17 38 1 39 17 39 1 40 18 22 2 41 20 40 1 42 20 41 1 43 20 42 1 44 21 24 1 45 21 43 1 46 22 25 1 47 22 44 1 48 23 26 1 49 23 45 1 50 24 25 2 51 24 46 1 52 25 47 1 53 26 48 1 54 26 49 1 55 26 50 1 56 27 51 1 57 27 52 1 58 27 53 1 @SUBSTRUCTURE 1 noname 1