@MOLECULE 174660 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 3.6168 1.3770 3.4317 O.2 1 noname -0.2490 2 C1 3.4842 1.6524 2.2102 C.2 1 noname 0.1045 3 O2 3.2080 2.9103 1.7738 O.3 1 noname -0.2031 4 C2 3.7027 0.6631 1.2179 C.2 1 noname 0.0103 5 C3 2.4545 3.9003 2.4617 C.3 1 noname 0.0457 6 N1 3.1662 0.6019 -0.0379 N.3 1 noname 0.0457 7 C4 4.5564 -0.4278 1.3966 C.2 1 noname 0.0640 8 C5 2.2113 1.3864 -0.6903 C.2 1 noname 0.1066 9 C6 3.7338 -0.4945 -0.6097 C.2 1 noname 0.0002 10 N2 4.5564 -1.1197 0.2498 N.2 1 noname -0.2205 11 N3 2.1385 1.4722 -2.0613 N.2 1 noname -0.2160 12 N4 1.2279 2.0385 0.0040 N.2 1 noname -0.2226 13 C7 1.1544 2.1077 -2.7443 C.2 1 noname 0.0539 14 C8 0.1743 2.6582 -0.5821 C.2 1 noname 0.0595 15 N5 1.1034 2.1631 -4.1239 N.2 1 noname -0.2037 16 C9 0.0894 2.7075 -2.0067 C.2 1 noname -0.0050 17 N6 -0.7766 3.2112 0.2363 N.3 1 noname -0.0849 18 C10 0.0780 2.7350 -4.8651 C.2 1 noname 0.0302 19 C11 -0.9731 3.3095 -2.7110 C.2 1 noname -0.0129 20 C12 -1.8853 2.4899 0.8894 C.3 1 noname 0.0365 21 C13 -0.5981 4.6357 0.4361 C.3 1 noname 0.0284 22 C14 0.0449 2.6999 -6.3273 C.2 1 noname -0.0382 23 C15 -0.9916 3.3301 -4.1195 C.2 1 noname -0.0098 24 C16 -1.9032 2.8415 2.4145 C.3 1 noname 0.0625 25 C17 -2.0780 0.9645 0.7269 C.3 1 noname -0.0469 26 C18 -1.0034 5.0792 1.8686 C.3 1 noname 0.0599 27 C19 0.6925 1.6127 -7.0069 C.2 1 noname -0.0113 28 C20 -0.6184 3.6915 -7.1380 C.2 1 noname -0.0221 29 O3 -1.0048 3.9374 2.7665 O.3 1 noname -0.3783 30 C21 0.6817 1.5537 -8.4284 C.2 1 noname -0.0052 31 C22 -0.6558 3.6552 -8.5572 C.2 1 noname -0.0188 32 C23 0.0139 2.5701 -9.1889 C.2 1 noname 0.0214 33 C24 1.3995 0.4331 -9.0569 C.3 1 noname 0.0708 34 O4 -0.0124 2.5677 -10.5520 O.3 1 noname -0.2736 35 O5 0.4910 -0.3369 -9.8301 O.3 1 noname -0.3914 36 C25 1.1050 3.2899 -11.0482 C.3 1 noname 0.0423 37 H1 2.5631 3.7576 3.5369 H 1 noname 0.0536 38 H2 2.8195 4.8902 2.1879 H 1 noname 0.0536 39 H3 1.4031 3.8122 2.1879 H 1 noname 0.0536 40 H4 5.1285 -0.6951 2.2850 H 1 noname 0.0862 41 H5 3.5520 -0.8305 -1.6305 H 1 noname 0.1020 42 H6 -1.7935 3.7665 -2.1577 H 1 noname 0.0632 43 H7 -2.6807 2.8906 0.2611 H 1 noname 0.0492 44 H8 0.4742 4.8017 0.3331 H 1 noname 0.0459 45 H9 -1.2918 5.1062 -0.2607 H 1 noname 0.0459 46 H10 -1.8297 3.8044 -4.6300 H 1 noname 0.0645 47 H11 -2.8995 3.2171 2.6477 H 1 noname 0.0582 48 H12 -1.5070 1.9785 2.9496 H 1 noname 0.0582 49 H13 -2.1368 0.4989 1.7107 H 1 noname 0.0247 50 H14 -2.9995 0.7712 0.1777 H 1 noname 0.0247 51 H15 -1.2335 0.5481 0.1777 H 1 noname 0.0247 52 H16 -0.2245 5.7426 2.2444 H 1 noname 0.0580 53 H17 -2.0382 5.4198 1.8313 H 1 noname 0.0580 54 H18 1.1948 0.8283 -6.4408 H 1 noname 0.0634 55 H19 -1.1242 4.5224 -6.6462 H 1 noname 0.0630 56 H20 -1.1731 4.4224 -9.1333 H 1 noname 0.0650 57 H21 2.1136 0.8583 -9.7623 H 1 noname 0.0615 58 H22 1.7471 -0.2208 -8.2571 H 1 noname 0.0615 59 H23 -0.0898 -0.8291 -9.2453 H 1 noname 0.2105 60 H24 1.6926 3.6696 -10.2123 H 1 noname 0.0535 61 H25 1.7232 2.6297 -11.6566 H 1 noname 0.0535 62 H26 0.7571 4.1247 -11.6566 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 6 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 9 10 2 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 17 1 18 14 16 1 19 15 18 1 20 16 19 2 21 20 17 1 22 17 21 1 23 18 22 1 24 18 23 2 25 19 23 1 26 20 24 1 27 20 25 1 28 21 26 1 29 22 27 2 30 22 28 1 31 24 29 1 32 26 29 1 33 27 30 1 34 28 31 2 35 30 32 2 36 30 33 1 37 31 32 1 38 32 34 1 39 33 35 1 40 34 36 1 41 5 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 9 41 1 46 19 42 1 47 20 43 1 48 21 44 1 49 21 45 1 50 23 46 1 51 24 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 27 54 1 59 28 55 1 60 31 56 1 61 33 57 1 62 33 58 1 63 35 59 1 64 36 60 1 65 36 61 1 66 36 62 1 @SUBSTRUCTURE 1 noname 1