@MOLECULE DB02255 56 57 1 SMALL USER_CHARGES @ATOM 1 O1 3.6605 -5.3069 7.3970 O.2 1 noname -0.2909 2 C1 3.6318 -5.4512 6.1484 C.2 1 noname 0.0453 3 N1 4.5640 -6.1606 5.4462 N.3 1 noname -0.0768 4 C2 2.5249 -4.7864 5.4257 C.3 1 noname 0.0918 5 C3 5.6953 -6.8613 5.9499 C.3 1 noname -0.0088 6 N2 2.9718 -4.4022 4.1136 N.3 1 noname -0.0707 7 C4 1.3285 -5.7545 5.3274 C.3 1 noname -0.0016 8 C5 3.3618 -3.1887 3.6600 C.2 1 noname 0.0423 9 C6 0.1583 -5.1296 4.6931 C.2 1 noname -0.0315 10 O2 3.5843 -3.1333 2.4254 O.2 1 noname -0.2949 11 C7 3.5414 -2.0067 4.5512 C.3 1 noname 0.0412 12 C8 -0.8836 -4.4067 5.2790 C.2 1 noname -0.0322 13 C9 -0.0949 -5.1857 3.3226 C.2 1 noname -0.1057 14 C10 5.0350 -1.6046 4.6215 C.3 1 noname 0.0344 15 C11 2.6275 -0.7986 4.2172 C.3 1 noname -0.0393 16 C12 -1.7473 -4.0712 4.2109 C.2 1 noname -0.0886 17 C13 -1.1598 -4.0156 6.6225 C.2 1 noname -0.0400 18 N3 -1.2471 -4.5394 3.0583 N.3 1 noname -0.0759 19 C14 5.8741 -2.6815 5.1684 C.2 1 noname 0.0831 20 C15 1.1241 -1.0979 4.3818 C.3 1 noname -0.0463 21 C16 -2.9519 -3.3359 4.4132 C.2 1 noname -0.0441 22 C17 -2.3608 -3.2682 6.8348 C.2 1 noname -0.0540 23 O3 6.7129 -3.2293 4.4251 O.2 1 noname -0.2822 24 N4 5.7666 -3.1727 6.4185 N.3 1 noname 0.0122 25 C18 0.3139 0.1514 4.0301 C.3 1 noname -0.0627 26 C19 0.8396 -1.4992 5.8305 C.3 1 noname -0.0627 27 C20 -3.2378 -2.9401 5.7525 C.2 1 noname -0.0512 28 O4 4.8742 -2.7555 7.2643 O.3 1 noname -0.3197 29 H1 4.3994 -6.1679 4.4498 H 1 noname 0.1306 30 H2 2.2597 -3.8604 5.9358 H 1 noname 0.0569 31 H3 5.6749 -6.8486 7.0396 H 1 noname 0.0396 32 H4 5.6702 -7.8926 5.5980 H 1 noname 0.0396 33 H5 6.6074 -6.3793 5.5980 H 1 noname 0.0396 34 H6 3.0198 -5.1031 3.3880 H 1 noname 0.1318 35 H7 1.6238 -6.5605 4.6556 H 1 noname 0.0338 36 H8 1.0163 -5.9814 6.3468 H 1 noname 0.0338 37 H9 3.2048 -2.3673 5.5232 H 1 noname 0.0402 38 H10 0.5217 -5.6676 2.5638 H 1 noname 0.0792 39 H11 5.3788 -1.4657 3.5966 H 1 noname 0.0369 40 H12 5.1141 -0.7873 5.3384 H 1 noname 0.0369 41 H13 2.8597 -0.0325 4.9570 H 1 noname 0.0277 42 H14 2.7746 -0.5945 3.1567 H 1 noname 0.0277 43 H15 -0.4894 -4.2738 7.4423 H 1 noname 0.0629 44 H16 -1.6665 -4.4248 2.1467 H 1 noname 0.1522 45 H17 0.8338 -1.9132 3.7191 H 1 noname 0.0297 46 H18 -3.6191 -3.0894 3.5873 H 1 noname 0.0642 47 H19 -2.6133 -2.9414 7.8436 H 1 noname 0.0622 48 H20 6.3924 -3.8970 6.7409 H 1 noname 0.1641 49 H21 -0.0071 0.6463 4.9467 H 1 noname 0.0233 50 H22 0.9324 0.8332 3.4465 H 1 noname 0.0233 51 H23 -0.5609 -0.1353 3.4465 H 1 noname 0.0233 52 H24 0.8239 -2.5862 5.9101 H 1 noname 0.0233 53 H25 1.6193 -1.0986 6.4783 H 1 noname 0.0233 54 H26 -0.1273 -1.0986 6.1353 H 1 noname 0.0233 55 H27 -4.1473 -2.3740 5.9536 H 1 noname 0.0623 56 H28 5.1883 -2.9024 8.1595 H 1 noname 0.2380 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 2 10 8 11 1 11 9 12 1 12 9 13 2 13 11 14 1 14 11 15 1 15 12 16 2 16 12 17 1 17 13 18 1 18 14 19 1 19 15 20 1 20 16 21 1 21 16 18 1 22 17 22 2 23 19 23 2 24 19 24 1 25 20 25 1 26 20 26 1 27 21 27 2 28 22 27 1 29 24 28 1 30 3 29 1 31 4 30 1 32 5 31 1 33 5 32 1 34 5 33 1 35 6 34 1 36 7 35 1 37 7 36 1 38 11 37 1 39 13 38 1 40 14 39 1 41 14 40 1 42 15 41 1 43 15 42 1 44 17 43 1 45 18 44 1 46 20 45 1 47 21 46 1 48 22 47 1 49 24 48 1 50 25 49 1 51 25 50 1 52 25 51 1 53 26 52 1 54 26 53 1 55 26 54 1 56 27 55 1 57 28 56 1 @SUBSTRUCTURE 1 noname 1