@MOLECULE 66583167 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0073 2.0158 0.7625 O.2 1 noname -0.2612 2 O2 0.7745 4.3329 3.0345 O.2 1 noname -0.2836 3 O3 3.2553 10.6652 4.7893 O.3 1 noname -0.2191 4 O4 3.0948 10.0599 6.9527 O.2 1 noname -0.2598 5 N1 -0.7904 0.0995 -0.5153 N.3 1 noname -0.1623 6 N2 -0.0064 -0.2459 -1.4997 N.3 1 noname -0.0136 7 N3 1.4268 2.8500 -0.5931 N.3 1 noname 0.0341 8 N4 1.3430 3.4354 0.5297 N.2 1 noname -0.2573 9 C1 -1.8040 -0.6634 0.0306 C.2 1 noname -0.0238 10 C2 0.9133 0.7118 -1.7466 C.2 1 noname -0.0345 11 C3 0.6812 1.7312 -0.8359 C.2 1 noname 0.0293 12 C4 -0.4305 1.3376 -0.1149 C.2 1 noname 0.1157 13 C5 -3.6292 -2.3175 -0.3671 C.2 1 noname -0.0538 14 C6 -2.5324 -1.5357 -0.8508 C.2 1 noname -0.0366 15 C7 -3.9683 -2.2126 1.0191 C.2 1 noname -0.0627 16 C8 -2.1653 -0.6043 1.4351 C.2 1 noname -0.0400 17 C9 -3.2583 -1.3806 1.9376 C.2 1 noname -0.0582 18 C10 1.9508 0.6798 -2.7733 C.3 1 noname -0.0265 19 C11 -4.3793 -3.1952 -1.2607 C.3 1 noname -0.0009 20 C12 -5.0954 -2.9944 1.5191 C.3 1 noname -0.0025 21 C13 2.2409 6.2015 2.6467 C.2 1 noname 0.0338 22 C14 1.9762 4.4475 0.9667 C.2 1 noname 0.0658 23 C15 1.9518 6.7930 3.8367 C.2 1 noname -0.0178 24 C16 1.5811 4.9302 2.2894 C.2 1 noname 0.1055 25 C17 3.1230 6.7848 1.8158 C.2 1 noname -0.0182 26 C18 2.9315 5.0726 0.2060 C.2 1 noname 0.0109 27 C19 2.5662 7.9902 4.1852 C.2 1 noname 0.0156 28 C20 3.4582 6.2327 0.6160 C.2 1 noname -0.0330 29 C21 1.0419 6.2005 4.7045 C.2 1 noname -0.0134 30 C22 2.2707 8.5948 5.4014 C.2 1 noname 0.0036 31 C23 0.7464 6.8051 5.9207 C.2 1 noname -0.0358 32 C24 1.3608 8.0022 6.2692 C.2 1 noname 0.0024 33 C25 2.8851 9.7919 5.7499 C.2 1 noname 0.0842 34 H1 -0.0752 -1.0803 -1.9894 H 1 noname 0.1483 35 H2 -2.2639 -1.5980 -1.8328 H 1 noname 0.0642 36 H3 -1.6365 -0.0052 2.0690 H 1 noname 0.0640 37 H4 -3.5220 -1.3406 2.9221 H 1 noname 0.0626 38 H5 1.4869 0.5965 -3.7562 H 1 noname 0.0291 39 H6 2.5380 1.5969 -2.7253 H 1 noname 0.0291 40 H7 2.6022 -0.1779 -2.6051 H 1 noname 0.0291 41 H8 2.3581 2.6678 -0.7940 H 1 noname 0.1561 42 H9 -4.8233 -2.6044 -2.0619 H 1 noname 0.0280 43 H10 -5.1675 -3.6972 -0.6996 H 1 noname 0.0280 44 H11 -3.7070 -3.9393 -1.6877 H 1 noname 0.0280 45 H12 -5.8501 -2.3230 1.9286 H 1 noname 0.0280 46 H13 -5.5278 -3.5720 0.7021 H 1 noname 0.0280 47 H14 -4.7497 -3.6719 2.2999 H 1 noname 0.0280 48 H15 3.5414 7.6410 2.0840 H 1 noname 0.0630 49 H16 3.2310 4.6659 -0.6455 H 1 noname 0.0647 50 H17 3.2339 8.4250 3.5484 H 1 noname 0.0637 51 H18 4.1072 6.7011 0.0333 H 1 noname 0.0623 52 H19 0.5910 5.3220 4.4488 H 1 noname 0.0629 53 H20 0.0787 6.3702 6.5575 H 1 noname 0.0623 54 H21 1.1439 8.4459 7.1617 H 1 noname 0.0631 55 H22 4.0282 11.2509 4.9309 H 1 noname 0.2216 @BOND 1 1 12 2 2 2 24 2 3 3 33 1 4 3 55 1 5 4 33 2 6 5 6 1 7 5 9 1 8 5 12 1 9 6 10 1 10 6 34 1 11 7 8 1 12 7 11 1 13 7 41 1 14 8 22 2 15 9 14 2 16 9 16 1 17 10 11 2 18 10 18 1 19 11 12 1 20 13 14 1 21 13 15 2 22 13 19 1 23 14 35 1 24 15 17 1 25 15 20 1 26 16 17 2 27 16 36 1 28 17 37 1 29 18 38 1 30 18 39 1 31 18 40 1 32 19 42 1 33 19 43 1 34 19 44 1 35 20 45 1 36 20 46 1 37 20 47 1 38 21 23 1 39 21 24 1 40 21 25 2 41 22 24 1 42 22 26 1 43 23 27 2 44 23 29 1 45 25 28 1 46 25 48 1 47 26 28 2 48 26 49 1 49 27 30 1 50 27 50 1 51 28 51 1 52 29 31 2 53 29 52 1 54 30 32 2 55 30 33 1 56 31 32 1 57 31 53 1 58 32 54 1 @SUBSTRUCTURE 1 noname 1