@MOLECULE 111739 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 3.7298 -1.3432 -3.7970 O.3 1 noname -0.3811 2 C1 2.7545 -2.3770 -4.1700 C.3 1 noname 0.0482 3 C2 3.2727 0.0378 -3.5995 C.3 1 noname 0.0482 4 C3 1.4589 -2.3607 -3.3135 C.3 1 noname -0.0138 5 C4 2.0388 0.1095 -2.6628 C.3 1 noname -0.0138 6 C5 0.9251 -0.9028 -3.1052 C.3 1 noname 0.0141 7 N1 -0.3480 -0.7966 -2.3484 N.3 1 noname -0.2975 8 C6 -0.2965 -1.3297 -0.9169 C.3 1 noname 0.0118 9 C7 -1.1307 0.4428 -2.7165 C.3 1 noname 0.0118 10 C8 -1.0795 -0.5337 0.1590 C.3 1 noname 0.0174 11 C9 -1.3865 1.3722 -1.5092 C.3 1 noname 0.0174 12 N2 -1.8733 0.4981 -0.4646 N.3 1 noname -0.0883 13 C10 -3.1604 0.6338 -0.0908 C.2 1 noname 0.0564 14 N3 -4.0858 0.1091 -0.9438 N.2 1 noname -0.2403 15 C11 -3.5569 1.3558 1.0719 C.2 1 noname 0.0229 16 C12 -5.4178 0.3088 -0.7331 C.2 1 noname 0.0410 17 C13 -2.7224 1.8471 1.9377 C.1 1 noname -0.0112 18 C14 -4.9396 1.5600 1.2564 C.2 1 noname 0.0319 19 N4 -5.8200 1.0420 0.3518 N.2 1 noname -0.2610 20 C15 -1.9267 2.2809 2.7155 C.1 1 noname -0.0264 21 C16 -5.4252 2.3189 2.4052 C.3 1 noname 0.0469 22 C17 -1.0478 2.7401 3.5531 C.2 1 noname -0.0258 23 C18 -6.2075 3.5395 1.9163 C.3 1 noname -0.0597 24 C19 0.3474 2.6079 3.3110 C.2 1 noname 0.0130 25 C20 -1.4579 3.4000 4.7517 C.2 1 noname -0.0243 26 N5 1.2181 3.1239 4.2422 N.2 1 noname -0.2633 27 C21 -0.5431 3.9295 5.7071 C.2 1 noname -0.0315 28 C22 0.8231 3.7595 5.3939 C.2 1 noname 0.0173 29 N6 1.7532 4.2276 6.2373 N.3 1 noname -0.1209 30 H1 2.4624 -2.1272 -5.1900 H 1 noname 0.0566 31 H2 3.2586 -3.3210 -3.9631 H 1 noname 0.0566 32 H3 4.0945 0.5418 -3.0909 H 1 noname 0.0566 33 H4 2.9513 0.3770 -4.5842 H 1 noname 0.0566 34 H5 0.7028 -2.8866 -3.8964 H 1 noname 0.0306 35 H6 1.7417 -2.7304 -2.3278 H 1 noname 0.0306 36 H7 2.3834 -0.2166 -1.6815 H 1 noname 0.0306 37 H8 1.6196 1.1077 -2.7891 H 1 noname 0.0306 38 H9 0.5584 -0.5702 -4.0762 H 1 noname 0.0468 39 H10 -0.7795 -2.3057 -0.9647 H 1 noname 0.0444 40 H11 0.7519 -1.2541 -0.6282 H 1 noname 0.0444 41 H12 -0.4939 0.9987 -3.4047 H 1 noname 0.0444 42 H13 -2.1073 0.0868 -3.0445 H 1 noname 0.0444 43 H14 -1.7979 -1.2117 0.6198 H 1 noname 0.0448 44 H15 -0.3542 -0.0054 0.7779 H 1 noname 0.0448 45 H16 -0.4320 1.7705 -1.1651 H 1 noname 0.0448 46 H17 -2.2031 2.0507 -1.7561 H 1 noname 0.0448 47 H18 -6.1505 -0.1117 -1.4220 H 1 noname 0.1062 48 H19 -6.1264 1.6640 2.9224 H 1 noname 0.0329 49 H20 -4.5367 2.6825 2.9215 H 1 noname 0.0329 50 H21 -6.5705 4.1059 2.7740 H 1 noname 0.0234 51 H22 -5.5554 4.1714 1.3133 H 1 noname 0.0234 52 H23 -7.0540 3.2109 1.3133 H 1 noname 0.0234 53 H24 0.7447 2.1171 2.4225 H 1 noname 0.0853 54 H25 -2.5250 3.5051 4.9477 H 1 noname 0.0637 55 H26 -0.8675 4.4319 6.6184 H 1 noname 0.0656 56 H27 2.4970 3.6228 6.5552 H 1 noname 0.1257 57 H28 1.7105 5.1853 6.5552 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 9 1 10 8 10 1 11 9 11 1 12 10 12 1 13 11 12 1 14 12 13 1 15 13 14 2 16 13 15 1 17 14 16 1 18 15 17 1 19 15 18 2 20 16 19 2 21 17 20 3 22 18 21 1 23 18 19 1 24 20 22 1 25 21 23 1 26 22 24 2 27 22 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 28 29 1 33 2 30 1 34 2 31 1 35 3 32 1 36 3 33 1 37 4 34 1 38 4 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 8 39 1 43 8 40 1 44 9 41 1 45 9 42 1 46 10 43 1 47 10 44 1 48 11 45 1 49 11 46 1 50 16 47 1 51 21 48 1 52 21 49 1 53 23 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 25 54 1 58 27 55 1 59 29 56 1 60 29 57 1 @SUBSTRUCTURE 1 noname 1