@MOLECULE DB07260 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.0491 -1.3731 -0.6382 O.3 1 noname -0.2784 2 C1 0.4385 -0.0738 -0.6427 C.2 1 noname -0.0331 3 C2 0.5145 -2.0402 -1.8296 C.3 1 noname 0.0687 4 C3 1.6859 0.2425 -0.0077 C.2 1 noname -0.0330 5 C4 -0.4275 0.8907 -1.2605 C.2 1 noname -0.0330 6 C5 0.1255 -3.5016 -1.8223 C.3 1 noname 0.0308 7 C6 2.1175 1.5931 -0.0369 C.2 1 noname -0.0574 8 C7 0.0047 2.2414 -1.2897 C.2 1 noname -0.0574 9 N1 0.6404 -4.1327 -3.0162 N.3 1 noname -0.3116 10 C8 -1.3775 -3.7302 -1.8920 C.3 1 noname -0.0343 11 C9 1.2555 2.5515 -0.6630 C.2 1 noname -0.0451 12 C10 -0.0046 -5.4287 -2.9262 C.3 1 noname -0.0044 13 C11 -1.4200 -5.1741 -2.3876 C.3 1 noname -0.0391 14 N2 1.5955 3.8489 -0.5633 N.3 1 noname -0.1447 15 C12 1.1905 4.6705 0.5454 C.3 1 noname 0.0251 16 C13 1.7127 6.0220 0.3658 C.2 1 noname -0.0487 17 C14 1.4496 7.0009 1.3170 C.2 1 noname -0.0531 18 C15 2.4731 6.3300 -0.7563 C.2 1 noname -0.0531 19 C16 1.9468 8.2876 1.1460 C.2 1 noname -0.0594 20 C17 2.9702 7.6167 -0.9273 C.2 1 noname -0.0594 21 C18 2.7071 8.5955 0.0239 C.2 1 noname -0.0613 22 H1 -0.0169 -1.5681 -2.6559 H 1 noname 0.0588 23 H2 1.6026 -1.9948 -1.7845 H 1 noname 0.0588 24 H3 2.2886 -0.5217 0.4830 H 1 noname 0.0650 25 H4 -1.3857 0.6057 -1.6950 H 1 noname 0.0650 26 H5 0.5527 -3.9308 -0.9160 H 1 noname 0.0488 27 H6 3.0717 1.8824 0.4034 H 1 noname 0.0640 28 H7 -0.5993 3.0090 -1.7736 H 1 noname 0.0640 29 H8 1.2724 -3.7704 -3.7158 H 1 noname 0.1225 30 H9 -1.7810 -3.6966 -0.8800 H 1 noname 0.0284 31 H10 -1.7915 -3.0834 -2.6655 H 1 noname 0.0284 32 H11 -0.0885 -5.8040 -3.9461 H 1 noname 0.0428 33 H12 0.5487 -5.9984 -2.1796 H 1 noname 0.0428 34 H13 -1.5718 -5.8193 -1.5223 H 1 noname 0.0280 35 H14 -2.1127 -5.2178 -3.2281 H 1 noname 0.0280 36 H15 2.1563 4.2071 -1.3230 H 1 noname 0.1285 37 H16 0.1037 4.7393 0.4994 H 1 noname 0.0482 38 H17 1.6734 4.2565 1.4306 H 1 noname 0.0482 39 H18 0.8534 6.7594 2.1970 H 1 noname 0.0626 40 H19 2.6794 5.5624 -1.5022 H 1 noname 0.0626 41 H20 1.7404 9.0552 1.8919 H 1 noname 0.0622 42 H21 3.5665 7.8581 -1.8072 H 1 noname 0.0622 43 H22 3.0970 9.6045 -0.1102 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 6 3 1 6 4 7 1 7 5 8 2 8 6 9 1 9 6 10 1 10 7 11 2 11 8 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 13 1 16 14 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 20 21 1 24 3 22 1 25 3 23 1 26 4 24 1 27 5 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 10 31 1 34 12 32 1 35 12 33 1 36 13 34 1 37 13 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 20 42 1 45 21 43 1 @SUBSTRUCTURE 1 noname 1