@MOLECULE DB07213 57 62 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7279 3.8141 11.5278 O.3 1 noname -0.3898 2 C1 -2.8574 2.7994 12.5127 C.3 1 noname 0.0893 3 C2 -4.2616 2.6620 12.8881 C.2 1 noname 0.0891 4 N1 -5.2772 2.3415 12.0795 N.2 1 noname -0.2440 5 C3 -4.8072 2.8401 14.1643 C.2 1 noname 0.0859 6 N2 -6.3654 2.3145 12.7756 N.3 1 noname 0.0192 7 N3 -6.1221 2.6014 14.0133 N.2 1 noname -0.2711 8 C4 -4.1654 3.2541 15.3792 C.2 1 noname -0.0132 9 C5 -4.8215 3.0352 16.6389 C.2 1 noname 0.0011 10 C6 -2.9150 3.9596 15.3238 C.2 1 noname -0.0148 11 C7 -4.2295 3.6252 17.7844 C.2 1 noname -0.0443 12 C8 -2.3355 4.5624 16.4631 C.2 1 noname -0.0142 13 N4 -4.6123 3.6189 19.0681 N.3 1 noname -0.0273 14 C9 -3.0718 4.4110 17.6690 C.2 1 noname 0.0257 15 N5 -3.8261 4.4157 19.7388 N.2 1 noname -0.3017 16 C10 -2.9015 4.9718 18.9325 C.2 1 noname 0.0515 17 C11 -2.0503 6.0127 19.3289 C.2 1 noname -0.0744 18 N6 -1.8582 6.3658 20.6220 N.3 1 noname -0.0406 19 C12 -1.4120 6.8997 18.4513 C.2 1 noname -0.0080 20 C13 -1.1496 7.4956 20.6166 C.2 1 noname -0.0724 21 C14 -0.8726 7.8467 19.2792 C.2 1 noname -0.0258 22 C15 -0.8025 8.3198 21.7242 C.2 1 noname -0.0397 23 C16 -0.1833 9.0287 18.9355 C.2 1 noname -0.0314 24 C17 -0.1514 9.5283 21.3901 C.2 1 noname -0.0420 25 C18 0.1946 9.8367 20.0406 C.2 1 noname -0.0407 26 C19 1.1321 10.9418 19.7520 C.3 1 noname 0.0234 27 N7 2.5744 10.5268 19.8866 N.3 1 noname -0.2990 28 C20 3.5170 11.5405 19.2699 C.3 1 noname -0.0014 29 C21 2.9729 9.9684 21.2331 C.3 1 noname -0.0014 30 C22 4.8471 11.8716 20.0292 C.3 1 noname -0.0403 31 C23 3.5483 11.0314 22.2056 C.3 1 noname -0.0403 32 C24 4.7762 11.7376 21.5780 C.3 1 noname -0.0509 33 H1 -2.6192 4.6655 11.9579 H 1 noname 0.2105 34 H2 -2.5584 1.8675 12.0329 H 1 noname 0.0632 35 H3 -2.3211 3.1563 13.3919 H 1 noname 0.0632 36 H4 -7.2795 2.0991 12.4038 H 1 noname 0.1989 37 H5 -5.7336 2.4442 16.7223 H 1 noname 0.0650 38 H6 -2.3828 4.0410 14.3761 H 1 noname 0.0629 39 H7 -1.3908 5.1040 16.4152 H 1 noname 0.0630 40 H8 -5.3764 3.0939 19.4688 H 1 noname 0.1754 41 H9 -2.1844 5.8751 21.4423 H 1 noname 0.1528 42 H10 -1.3489 6.8616 17.3638 H 1 noname 0.0650 43 H11 -1.0201 8.0446 22.7563 H 1 noname 0.0642 44 H12 0.0387 9.2955 17.9022 H 1 noname 0.0632 45 H13 0.0876 10.2337 22.1859 H 1 noname 0.0626 46 H14 0.9794 11.1928 18.7024 H 1 noname 0.0481 47 H15 0.9527 11.6909 20.5232 H 1 noname 0.0481 48 H16 3.8230 11.0826 18.3292 H 1 noname 0.0430 49 H17 2.9445 12.4680 19.2638 H 1 noname 0.0430 50 H18 2.0466 9.6107 21.6826 H 1 noname 0.0430 51 H19 3.7840 9.2700 21.0271 H 1 noname 0.0430 52 H20 5.5661 11.1189 19.7060 H 1 noname 0.0279 53 H21 5.0403 12.9273 19.8384 H 1 noname 0.0279 54 H22 2.7786 11.7942 22.3227 H 1 noname 0.0279 55 H23 3.9150 10.4888 23.0770 H 1 noname 0.0279 56 H24 5.6241 11.1062 21.8436 H 1 noname 0.0267 57 H25 4.7236 12.7624 21.9456 H 1 noname 0.0267 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 7 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 1 14 11 14 2 15 12 14 1 16 13 15 1 17 14 16 1 18 15 16 2 19 16 17 1 20 17 18 1 21 17 19 2 22 18 20 1 23 19 21 1 24 20 22 1 25 20 21 2 26 21 23 1 27 22 24 2 28 23 25 2 29 24 25 1 30 25 26 1 31 26 27 1 32 27 28 1 33 27 29 1 34 28 30 1 35 29 31 1 36 30 32 1 37 31 32 1 38 1 33 1 39 2 34 1 40 2 35 1 41 6 36 1 42 9 37 1 43 10 38 1 44 12 39 1 45 13 40 1 46 18 41 1 47 19 42 1 48 22 43 1 49 23 44 1 50 24 45 1 51 26 46 1 52 26 47 1 53 28 48 1 54 28 49 1 55 29 50 1 56 29 51 1 57 30 52 1 58 30 53 1 59 31 54 1 60 31 55 1 61 32 56 1 62 32 57 1 @SUBSTRUCTURE 1 noname 1