@MOLECULE DB07266 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 1.6617 0.9903 -2.9009 O.2 1 noname -0.2709 2 C1 0.9426 1.2005 -1.9003 C.2 1 noname 0.1384 3 N1 -0.2008 0.4563 -1.5065 N.3 1 noname -0.1272 4 C2 1.1252 2.3211 -0.8515 C.3 1 noname 0.0654 5 C3 -0.7302 0.9670 -0.3970 C.2 1 noname -0.0033 6 C4 -0.7049 -0.6667 -2.1943 C.3 1 noname 0.0080 7 C5 0.0334 2.0536 0.0726 C.2 1 noname -0.0102 8 C6 0.9087 3.6820 -1.5163 C.3 1 noname -0.0473 9 C7 2.5159 2.4138 -0.2205 C.3 1 noname -0.0473 10 C8 -1.9167 0.5234 0.2297 C.2 1 noname -0.0091 11 C9 -0.0506 -1.9365 -1.6462 C.3 1 noname -0.0515 12 C10 -0.2632 2.7670 1.2598 C.2 1 noname -0.0258 13 C11 -2.2441 1.2553 1.3988 C.2 1 noname -0.0196 14 C12 -1.4357 2.2991 1.9152 C.2 1 noname -0.0800 15 C13 -3.3424 1.1544 2.2505 C.2 1 noname -0.0161 16 N2 -1.9669 2.7360 3.0669 N.3 1 noname -0.0689 17 C14 -3.1172 2.0773 3.2779 C.2 1 noname -0.0999 18 C15 -4.5685 0.3147 2.1173 C.3 1 noname 0.0205 19 C16 -4.0556 2.4205 4.2732 C.2 1 noname -0.0726 20 C17 -5.9349 1.0837 2.0276 C.3 1 noname -0.0449 21 N3 -3.8004 2.7392 5.5630 N.3 1 noname -0.0463 22 C18 -5.4200 2.6051 4.0434 C.2 1 noname 0.0121 23 C19 -6.1484 2.4464 2.7572 C.3 1 noname 0.0283 24 N4 -4.9073 3.0636 6.1456 N.2 1 noname -0.3313 25 C20 -5.9322 2.9978 5.2707 C.2 1 noname 0.0233 26 C21 -7.3325 3.2887 5.5641 C.3 1 noname 0.0415 27 H1 -1.7672 -0.7002 -1.9523 H 1 noname 0.0437 28 H2 -0.3853 -0.5389 -3.2285 H 1 noname 0.0437 29 H3 0.7872 4.4462 -0.7486 H 1 noname 0.0244 30 H4 1.7714 3.9245 -2.1370 H 1 noname 0.0244 31 H5 0.0135 3.6450 -2.1370 H 1 noname 0.0244 32 H6 2.4233 2.4076 0.8655 H 1 noname 0.0244 33 H7 3.1168 1.5619 -0.5388 H 1 noname 0.0244 34 H8 2.9984 3.3379 -0.5388 H 1 noname 0.0244 35 H9 -2.5193 -0.3013 -0.1509 H 1 noname 0.0646 36 H10 -0.0638 -1.9108 -0.5566 H 1 noname 0.0244 37 H11 -0.6020 -2.8093 -1.9958 H 1 noname 0.0244 38 H12 0.9802 -1.9940 -1.9958 H 1 noname 0.0244 39 H13 0.3474 3.5904 1.6303 H 1 noname 0.0646 40 H14 -1.5689 3.4403 3.6717 H 1 noname 0.1528 41 H15 -4.4412 -0.1956 1.1626 H 1 noname 0.0317 42 H16 -4.6011 -0.2604 3.0426 H 1 noname 0.0317 43 H17 -6.0365 1.3309 0.9709 H 1 noname 0.0273 44 H18 -6.6526 0.4146 2.5022 H 1 noname 0.0273 45 H19 -2.9040 2.7355 6.0283 H 1 noname 0.1755 46 H20 -5.7258 3.2132 2.1079 H 1 noname 0.0317 47 H21 -7.2020 2.4864 3.0335 H 1 noname 0.0317 48 H22 -7.4788 3.3191 6.6438 H 1 noname 0.0296 49 H23 -7.6011 4.2534 5.1338 H 1 noname 0.0296 50 H24 -7.9631 2.5107 5.1338 H 1 noname 0.0296 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 7 2 11 6 11 1 12 7 12 1 13 10 13 2 14 12 14 2 15 13 15 1 16 13 14 1 17 14 16 1 18 15 17 2 19 15 18 1 20 16 17 1 21 17 19 1 22 18 20 1 23 19 21 1 24 19 22 2 25 20 23 1 26 21 24 1 27 22 25 1 28 22 23 1 29 24 25 2 30 25 26 1 31 6 27 1 32 6 28 1 33 8 29 1 34 8 30 1 35 8 31 1 36 9 32 1 37 9 33 1 38 9 34 1 39 10 35 1 40 11 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 16 40 1 45 18 41 1 46 18 42 1 47 20 43 1 48 20 44 1 49 21 45 1 50 23 46 1 51 23 47 1 52 26 48 1 53 26 49 1 54 26 50 1 @SUBSTRUCTURE 1 noname 1