@MOLECULE 121225496 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 3.5183 2.1157 -0.7962 O.3 1 noname -0.3881 2 O2 1.8348 3.6100 0.9267 O.3 1 noname -0.2727 3 O3 6.4624 -3.7368 -1.5868 O.3 1 noname -0.3933 4 O4 6.0547 1.5328 2.5698 O.3 1 noname -0.2784 5 O5 1.1388 5.5866 2.5886 O.2 1 noname -0.2898 6 O6 5.3111 5.4219 5.3856 O.2 1 noname -0.2933 7 O7 1.3739 8.2201 1.9495 O.3 1 noname -0.2757 8 O8 5.1610 10.3640 3.8119 O.3 1 noname -0.2813 9 C1 3.5759 1.4733 0.4869 C.3 1 noname 0.0842 10 C2 4.6239 0.3559 0.4150 C.3 1 noname -0.0225 11 C3 4.4231 -0.7151 -0.6084 C.3 1 noname -0.0481 12 C4 3.8830 2.4418 1.5765 C.2 1 noname 0.0383 13 C5 5.6223 -1.7127 -0.5432 C.3 1 noname -0.0272 14 C6 3.1818 4.5117 2.6868 C.2 1 noname 0.0350 15 C7 2.9459 3.4964 1.7294 C.2 1 noname 0.0692 16 C8 4.3335 4.4718 3.5036 C.2 1 noname 0.0400 17 C9 5.4054 -2.7785 -1.6277 C.3 1 noname 0.0513 18 C10 5.0184 2.4041 2.4455 C.2 1 noname 0.0475 19 C11 5.2260 3.4037 3.3920 C.2 1 noname 0.0096 20 C12 2.3649 5.6581 2.8108 C.2 1 noname 0.0908 21 C13 2.9832 6.8849 3.1564 C.2 1 noname 0.0315 22 C14 4.1704 6.8428 3.9264 C.2 1 noname 0.0388 23 C15 4.6373 5.5774 4.3423 C.2 1 noname 0.0861 24 C16 5.3579 -2.1372 -3.0433 C.3 1 noname -0.0390 25 C17 2.5069 8.1216 2.6757 C.2 1 noname 0.0571 26 C18 4.8914 8.0247 4.1718 C.2 1 noname 0.0061 27 C19 4.4414 9.2377 3.6349 C.2 1 noname 0.0354 28 C20 3.2462 9.2880 2.9052 C.2 1 noname 0.0220 29 H1 2.6181 0.9763 0.6743 H 1 noname 0.0653 30 H2 4.6519 -0.1695 1.3739 H 1 noname 0.0296 31 H3 5.5876 0.8149 0.1482 H 1 noname 0.0296 32 H4 3.4685 -1.2215 -0.4279 H 1 noname 0.0268 33 H5 4.4048 -0.1445 -1.5340 H 1 noname 0.0268 34 H6 5.6796 -2.1830 0.4513 H 1 noname 0.0293 35 H7 6.5846 -1.2012 -0.7042 H 1 noname 0.0293 36 H8 4.4577 -3.2918 -1.4153 H 1 noname 0.0597 37 H9 6.0670 3.3723 3.9819 H 1 noname 0.0658 38 H10 4.4147 2.4897 -0.9294 H 1 noname 0.2109 39 H11 4.5209 -1.4505 -3.1761 H 1 noname 0.0256 40 H12 5.2094 -2.9037 -3.7940 H 1 noname 0.0256 41 H13 6.2891 -1.5883 -3.2210 H 1 noname 0.0256 42 H14 5.7530 8.0063 4.7096 H 1 noname 0.0658 43 H15 1.5707 2.7056 0.6649 H 1 noname 0.2182 44 H16 2.9128 10.1749 2.5336 H 1 noname 0.0677 45 H17 6.4392 -4.1056 -0.6787 H 1 noname 0.2104 46 H18 6.0511 0.8718 1.8691 H 1 noname 0.2182 47 H19 1.2176 9.1583 1.7136 H 1 noname 0.2182 48 H20 5.9644 10.1596 4.3346 H 1 noname 0.2181 @BOND 1 9 1 1 2 1 38 1 3 2 15 1 4 2 43 1 5 3 17 1 6 3 45 1 7 4 18 1 8 4 46 1 9 5 20 2 10 6 23 2 11 7 25 1 12 7 47 1 13 8 27 1 14 8 48 1 15 9 10 1 16 9 12 1 17 9 29 1 18 10 11 1 19 10 30 1 20 10 31 1 21 11 13 1 22 11 32 1 23 11 33 1 24 12 15 1 25 12 18 2 26 13 17 1 27 13 34 1 28 13 35 1 29 14 15 2 30 14 16 1 31 14 20 1 32 16 19 2 33 16 23 1 34 17 24 1 35 17 36 1 36 18 19 1 37 19 37 1 38 20 21 1 39 21 22 2 40 21 25 1 41 22 23 1 42 22 26 1 43 24 39 1 44 24 40 1 45 24 41 1 46 25 28 2 47 26 27 2 48 26 42 1 49 27 28 1 50 28 44 1 @SUBSTRUCTURE 1 noname 1