@MOLECULE 174367 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 5.0167 2.7261 -0.7296 O.3 1 noname -0.3727 2 C1 4.2198 3.1622 0.4239 C.3 1 noname 0.0684 3 C2 4.4273 2.4651 -2.0487 C.3 1 noname 0.0684 4 C3 2.7082 2.7813 0.3591 C.3 1 noname 0.0322 5 C4 4.3200 4.6869 0.5732 C.3 1 noname -0.0374 6 C5 2.8864 2.6196 -2.1210 C.3 1 noname 0.0322 7 C6 5.0748 3.3315 -3.1290 C.3 1 noname -0.0374 8 N1 2.3939 2.1007 -0.8755 N.3 1 noname -0.0544 9 C7 1.7234 0.9189 -0.8810 C.2 1 noname 0.0953 10 N2 2.1640 -0.1344 -1.6200 N.2 1 noname -0.2301 11 N3 0.5688 0.7639 -0.1940 N.2 1 noname -0.2367 12 C8 1.5263 -1.3241 -1.6264 C.2 1 noname 0.0527 13 C9 -0.1670 -0.3757 -0.2201 C.2 1 noname 0.0573 14 N4 2.0320 -2.3629 -2.3204 N.2 1 noname -0.1975 15 C10 0.3148 -1.5165 -0.9061 C.2 1 noname -0.0067 16 N5 -1.3190 -0.2926 0.4847 N.3 1 noname -0.0852 17 C11 1.4568 -3.6034 -2.3456 C.2 1 noname 0.0324 18 C12 -0.3190 -2.7953 -0.9009 C.2 1 noname -0.0120 19 C13 -1.4230 -0.7279 1.8920 C.3 1 noname 0.0365 20 C14 -2.3784 0.3991 -0.2156 C.3 1 noname 0.0284 21 C15 2.1000 -4.4733 -3.2465 C.2 1 noname 0.0276 22 C16 0.2519 -3.8696 -1.6339 C.2 1 noname -0.0040 23 C17 -2.4335 0.1741 2.6875 C.3 1 noname 0.0625 24 C18 -0.1174 -0.7622 2.7181 C.3 1 noname -0.0469 25 C19 -2.7374 1.6485 0.6345 C.3 1 noname 0.0599 26 C20 3.4839 -4.6324 -3.3374 C.2 1 noname 0.0613 27 C21 1.4872 -5.0611 -4.3517 C.2 1 noname 0.0172 28 O2 -2.7082 1.4777 2.0848 O.3 1 noname -0.3783 29 O3 3.7175 -5.1143 -4.5769 O.3 1 noname -0.3595 30 C22 2.5413 -5.3750 -5.2030 C.2 1 noname 0.0435 31 H1 4.6911 2.6197 1.2435 H 1 noname 0.0613 32 H2 4.6767 1.4128 -2.1852 H 1 noname 0.0613 33 H3 2.5159 2.0481 1.1424 H 1 noname 0.0462 34 H4 2.1330 3.7065 0.3257 H 1 noname 0.0462 35 H5 4.3372 4.9480 1.6313 H 1 noname 0.0257 36 H6 5.2351 5.0393 0.0971 H 1 noname 0.0257 37 H7 3.4589 5.1559 0.0971 H 1 noname 0.0257 38 H8 2.6395 3.6812 -2.1321 H 1 noname 0.0462 39 H9 2.5033 1.9627 -2.9019 H 1 noname 0.0462 40 H10 5.6634 4.1192 -2.6587 H 1 noname 0.0257 41 H11 5.7242 2.7138 -3.7494 H 1 noname 0.0257 42 H12 4.2984 3.7793 -3.7494 H 1 noname 0.0257 43 H13 -1.2388 -2.9514 -0.3372 H 1 noname 0.0632 44 H14 -1.7384 -1.7574 1.7227 H 1 noname 0.0492 45 H15 -1.9493 0.7350 -1.1596 H 1 noname 0.0459 46 H16 -3.2338 -0.2764 -0.2155 H 1 noname 0.0459 47 H17 -0.2140 -4.8549 -1.6497 H 1 noname 0.0645 48 H18 -3.3967 -0.3357 2.6696 H 1 noname 0.0582 49 H19 -1.9622 0.4154 3.6403 H 1 noname 0.0582 50 H20 -0.3596 -0.7558 3.7808 H 1 noname 0.0247 51 H21 0.4407 -1.6672 2.4780 H 1 noname 0.0247 52 H22 0.4875 0.1122 2.4780 H 1 noname 0.0247 53 H23 -1.9612 2.3888 0.4403 H 1 noname 0.0580 54 H24 -3.7797 1.8819 0.4172 H 1 noname 0.0580 55 H25 4.2404 -4.4200 -2.5820 H 1 noname 0.0907 56 H26 0.4236 -5.2359 -4.5139 H 1 noname 0.0651 57 H27 2.4576 -5.7689 -6.2158 H 1 noname 0.0900 @BOND 1 2 1 1 2 3 1 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 6 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 15 1 18 14 17 1 19 15 18 2 20 19 16 1 21 16 20 1 22 17 21 1 23 17 22 2 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 1 28 21 26 2 29 21 27 1 30 23 28 1 31 25 28 1 32 26 29 1 33 27 30 2 34 29 30 1 35 2 31 1 36 3 32 1 37 4 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 5 37 1 42 6 38 1 43 6 39 1 44 7 40 1 45 7 41 1 46 7 42 1 47 18 43 1 48 19 44 1 49 20 45 1 50 20 46 1 51 22 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 26 55 1 60 27 56 1 61 30 57 1 @SUBSTRUCTURE 1 noname 1