@MOLECULE DB01029 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 1.3595 0.2119 -0.2570 O.2 1 noname -0.2798 2 C1 0.5646 0.3225 0.7013 C.2 1 noname 0.0878 3 N1 0.6768 -0.1353 2.0292 N.3 1 noname 0.0505 4 C2 -0.8059 0.9925 0.7678 C.3 1 noname 0.1358 5 C3 -0.3016 0.2660 2.8059 C.2 1 noname -0.0206 6 C4 1.7313 -0.9893 2.4478 C.3 1 noname 0.0371 7 N2 -1.1527 0.9133 2.1109 N.2 1 noname -0.2496 8 C5 -1.8171 0.2861 -0.1402 C.3 1 noname -0.0191 9 C6 -0.7594 2.4287 0.2404 C.3 1 noname -0.0191 10 C7 -0.3983 0.0167 4.2107 C.3 1 noname 0.0003 11 C8 1.4062 -2.4101 2.2131 C.2 1 noname -0.0432 12 C9 -2.8868 1.3481 -0.4069 C.3 1 noname -0.0504 13 C10 -2.1363 2.6867 -0.3901 C.3 1 noname -0.0504 14 C11 0.2811 1.1526 4.9782 C.3 1 noname -0.0470 15 C12 2.1312 -3.1515 1.2177 C.2 1 noname -0.0475 16 C13 0.3722 -2.9771 3.0073 C.2 1 noname -0.0475 17 C14 0.1776 0.8859 6.4812 C.3 1 noname -0.0557 18 C15 1.7348 -4.5194 1.0095 C.2 1 noname -0.0411 19 C16 0.0271 -4.3202 2.7706 C.2 1 noname -0.0411 20 C17 0.8570 2.0218 7.2487 C.3 1 noname -0.0654 21 C18 0.6272 -5.1160 1.7412 C.2 1 noname -0.0389 22 C19 0.0386 -6.4492 1.4935 C.2 1 noname 0.0053 23 C20 -1.2433 -6.9718 2.0181 C.2 1 noname -0.0053 24 C21 0.7924 -7.3308 0.6133 C.2 1 noname -0.0359 25 C22 -2.3320 -6.2387 2.6099 C.2 1 noname 0.1360 26 C23 -1.6182 -8.3490 1.7995 C.2 1 noname -0.0100 27 C24 0.3387 -8.6465 0.3354 C.2 1 noname -0.0332 28 N3 -3.2238 -6.5977 3.5584 N.2 1 noname -0.1022 29 N4 -2.7107 -5.0099 2.2482 N.2 1 noname -0.2414 30 C25 -0.8235 -9.1617 0.9577 C.2 1 noname -0.0487 31 N5 -4.0304 -5.6215 3.7781 N.2 1 noname -0.1772 32 N6 -3.7031 -4.6632 2.9866 N.3 1 noname 0.0472 33 H1 2.5782 -0.7456 1.8064 H 1 noname 0.0490 34 H2 1.8079 -0.8535 3.5266 H 1 noname 0.0490 35 H3 -1.3215 0.0652 -1.0855 H 1 noname 0.0296 36 H4 -2.2788 -0.5173 0.4338 H 1 noname 0.0296 37 H5 -0.6612 3.0908 1.1007 H 1 noname 0.0296 38 H6 -0.0192 2.4605 -0.5591 H 1 noname 0.0296 39 H7 -1.4633 0.0462 4.4409 H 1 noname 0.0342 40 H8 0.1722 -0.8953 4.3865 H 1 noname 0.0342 41 H9 -3.2632 1.1913 -1.4178 H 1 noname 0.0267 42 H10 -3.5754 1.3430 0.4379 H 1 noname 0.0267 43 H11 -2.6794 3.3530 0.2802 H 1 noname 0.0267 44 H12 -1.9681 2.9758 -1.4275 H 1 noname 0.0267 45 H13 1.3404 1.1146 4.7240 H 1 noname 0.0271 46 H14 -0.2952 2.0560 4.7785 H 1 noname 0.0271 47 H15 2.9425 -2.6983 0.6481 H 1 noname 0.0626 48 H16 -0.1412 -2.3988 3.7754 H 1 noname 0.0626 49 H17 -0.8817 0.9240 6.7353 H 1 noname 0.0264 50 H18 0.7538 -0.0175 6.6809 H 1 noname 0.0264 51 H19 2.2852 -5.1162 0.2822 H 1 noname 0.0629 52 H20 -0.7362 -4.7622 3.4109 H 1 noname 0.0629 53 H21 0.7537 1.8492 8.3199 H 1 noname 0.0230 54 H22 1.9144 2.0560 6.9864 H 1 noname 0.0230 55 H23 0.3868 2.9696 6.9864 H 1 noname 0.0230 56 H24 1.7210 -6.9972 0.1501 H 1 noname 0.0629 57 H25 -2.5032 -8.7761 2.2711 H 1 noname 0.0630 58 H26 0.8913 -9.2707 -0.3668 H 1 noname 0.0622 59 H27 -1.1105 -10.1992 0.7863 H 1 noname 0.0622 60 H28 -4.1614 -3.7639 2.9501 H 1 noname 0.2008 @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 8 12 1 13 9 13 1 14 10 14 1 15 11 15 2 16 11 16 1 17 12 13 1 18 14 17 1 19 15 18 1 20 16 19 2 21 17 20 1 22 18 21 2 23 19 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 23 25 1 28 23 26 1 29 24 27 2 30 25 28 1 31 25 29 2 32 26 30 2 33 27 30 1 34 28 31 2 35 29 32 1 36 31 32 1 37 6 33 1 38 6 34 1 39 8 35 1 40 8 36 1 41 9 37 1 42 9 38 1 43 10 39 1 44 10 40 1 45 12 41 1 46 12 42 1 47 13 43 1 48 13 44 1 49 14 45 1 50 14 46 1 51 15 47 1 52 16 48 1 53 17 49 1 54 17 50 1 55 18 51 1 56 19 52 1 57 20 53 1 58 20 54 1 59 20 55 1 60 24 56 1 61 26 57 1 62 27 58 1 63 30 59 1 64 32 60 1 @SUBSTRUCTURE 1 noname 1