@MOLECULE 127480 57 62 1 SMALL USER_CHARGES @ATOM 1 O1 7.0051 0.4594 2.2145 O.2 1 noname -0.2509 2 C1 5.8099 0.7855 2.3808 C.2 1 noname 0.1315 3 N1 5.0995 1.5619 1.5197 N.3 1 noname -0.0966 4 N2 5.0608 0.4134 3.4352 N.3 1 noname -0.1028 5 C2 3.8654 1.6844 2.0514 C.2 1 noname 0.0661 6 C3 5.5329 2.1464 0.2701 C.3 1 noname 0.0261 7 C4 3.8687 0.9847 3.2622 C.2 1 noname 0.0538 8 C5 5.4568 -0.4135 4.5065 C.3 1 noname 0.0008 9 C6 2.6964 2.3207 1.6138 C.2 1 noname 0.0542 10 C7 5.9439 3.6564 0.4552 C.3 1 noname -0.0232 11 C8 6.4596 1.2384 -0.6194 C.3 1 noname -0.0232 12 C9 2.7394 0.9604 4.1034 C.2 1 noname 0.0380 13 N3 2.5345 2.9018 0.4006 N.2 1 noname -0.2164 14 C10 1.5733 2.3083 2.4926 C.2 1 noname 0.0282 15 C11 7.1282 4.1082 -0.4443 C.3 1 noname 0.0073 16 C12 7.9447 1.6355 -0.3994 C.3 1 noname 0.0073 17 N4 1.6494 1.6451 3.6778 N.2 1 noname -0.2297 18 C13 1.3488 3.4780 0.0110 C.2 1 noname 0.0256 19 C14 0.3534 2.9203 2.1698 C.2 1 noname 0.0048 20 N5 8.2339 3.1030 -0.5444 N.3 1 noname -0.0617 21 C15 1.2549 4.0246 -1.3074 C.2 1 noname 0.0000 22 C16 0.2374 3.5254 0.9115 C.2 1 noname -0.0015 23 C17 9.4898 3.5150 -0.7649 C.2 1 noname 0.0549 24 C18 2.3976 4.5923 -1.9633 C.2 1 noname 0.0169 25 C19 0.0247 4.0495 -2.0746 C.2 1 noname -0.0265 26 O2 10.4159 2.6798 -0.8492 O.2 1 noname -0.2864 27 C20 9.7764 4.9396 -0.9066 C.3 1 noname 0.1169 28 C21 2.3238 5.1413 -3.2503 C.2 1 noname -0.0513 29 C22 3.7264 4.7738 -1.5857 C.2 1 noname 0.0321 30 C23 -0.0678 4.6172 -3.3740 C.2 1 noname -0.0409 31 O3 10.6928 5.3406 0.1013 O.3 1 noname -0.3870 32 N6 3.5438 5.5837 -3.5911 N.3 1 noname -0.0152 33 C24 1.0982 5.1716 -3.9702 C.2 1 noname -0.0277 34 N7 4.3761 5.3606 -2.6116 N.2 1 noname -0.2941 35 H1 4.5996 2.1282 -0.2927 H 1 noname 0.0477 36 H2 5.3499 -1.4589 4.2172 H 1 noname 0.0404 37 H3 6.4981 -0.2103 4.7566 H 1 noname 0.0404 38 H4 4.8286 -0.2103 5.3737 H 1 noname 0.0404 39 H5 5.0871 4.2441 0.1256 H 1 noname 0.0296 40 H6 6.3051 3.7467 1.4796 H 1 noname 0.0296 41 H7 6.3537 0.2181 -0.2508 H 1 noname 0.0296 42 H8 6.2278 1.4692 -1.6591 H 1 noname 0.0296 43 H9 2.7099 0.4283 5.0542 H 1 noname 0.0857 44 H10 6.7326 4.1968 -1.4561 H 1 noname 0.0436 45 H11 7.5752 4.9742 0.0439 H 1 noname 0.0436 46 H12 8.1710 1.4055 0.6417 H 1 noname 0.0436 47 H13 8.5102 1.1567 -1.1987 H 1 noname 0.0436 48 H14 -0.4781 2.9255 2.8745 H 1 noname 0.0646 49 H15 -0.6947 4.0208 0.6398 H 1 noname 0.0646 50 H16 -0.8816 3.6171 -1.6506 H 1 noname 0.0629 51 H17 10.2909 5.0728 -1.8582 H 1 noname 0.0661 52 H18 8.8492 5.4773 -0.7083 H 1 noname 0.0661 53 H19 4.1860 4.4996 -0.6361 H 1 noname 0.0863 54 H20 -1.0193 4.6272 -3.9057 H 1 noname 0.0623 55 H21 11.0713 4.5627 0.5175 H 1 noname 0.2107 56 H22 3.7999 6.0234 -4.4636 H 1 noname 0.1754 57 H23 1.0531 5.6137 -4.9655 H 1 noname 0.0643 @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 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 24 29 1 33 25 30 2 34 27 31 1 35 28 32 1 36 28 33 2 37 29 34 2 38 30 33 1 39 32 34 1 40 6 35 1 41 8 36 1 42 8 37 1 43 8 38 1 44 10 39 1 45 10 40 1 46 11 41 1 47 11 42 1 48 12 43 1 49 15 44 1 50 15 45 1 51 16 46 1 52 16 47 1 53 19 48 1 54 22 49 1 55 25 50 1 56 27 51 1 57 27 52 1 58 29 53 1 59 30 54 1 60 31 55 1 61 32 56 1 62 33 57 1 @SUBSTRUCTURE 1 noname 1