@MOLECULE 119025664 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.2709 1.2988 -2.1395 O.3 1 noname -0.2660 2 O2 0.7372 3.3361 1.0428 O.3 1 noname -0.2622 3 O3 -0.2406 5.8586 1.1640 O.3 1 noname -0.2639 4 O4 0.2538 6.3784 -3.5990 O.3 1 noname -0.2673 5 O5 -0.4361 7.4190 -1.1289 O.3 1 noname -0.2557 6 O6 -0.3743 -3.4941 -1.9320 O.3 1 noname -0.2762 7 C1 1.8354 1.3793 -0.2414 C.3 1 noname 0.0549 8 C2 1.3283 2.0720 -1.5448 C.3 1 noname 0.1011 9 C3 1.2618 0.0474 -0.4610 C.2 1 noname -0.0327 10 C4 1.5257 2.1230 1.0978 C.3 1 noname 0.0633 11 C5 0.8384 3.4495 -1.4414 C.2 1 noname -0.0070 12 C6 0.4277 0.0690 -1.6060 C.2 1 noname 0.0129 13 C7 0.5772 4.0051 -0.1404 C.2 1 noname 0.0313 14 C8 1.5502 -1.1730 0.2266 C.2 1 noname -0.0382 15 C9 0.7092 4.2291 -2.6271 C.2 1 noname -0.0130 16 C10 -0.1610 -1.1150 -2.1316 C.2 1 noname -0.0002 17 C11 0.1000 5.3457 -0.0375 C.2 1 noname 0.0606 18 C12 0.3157 5.5951 -2.5012 C.2 1 noname 0.0239 19 C13 0.9778 -2.3678 -0.3045 C.2 1 noname -0.0406 20 C14 0.1417 -2.3387 -1.4614 C.2 1 noname 0.0064 21 C15 -0.0135 6.1402 -1.2212 C.2 1 noname 0.0574 22 C16 1.5113 7.0050 -3.8048 C.3 1 noname 0.0424 23 C17 -1.8505 7.4599 -1.2486 C.3 1 noname 0.0425 24 C18 0.5200 -4.0611 -2.8781 C.3 1 noname 0.0423 25 H1 2.9219 1.2567 -0.3026 H 1 noname 0.0407 26 H2 2.1679 2.1200 -2.2491 H 1 noname 0.0668 27 H3 1.0726 1.4269 1.8036 H 1 noname 0.0579 28 H4 2.5005 2.4466 1.4628 H 1 noname 0.0579 29 H5 2.1388 -1.1889 1.0595 H 1 noname 0.0627 30 H6 0.8935 3.8208 -3.5435 H 1 noname 0.0655 31 H7 -0.7706 -1.0906 -2.9490 H 1 noname 0.0677 32 H8 1.1698 -3.2598 0.1514 H 1 noname 0.0650 33 H9 -0.5446 6.7832 1.0501 H 1 noname 0.2184 34 H10 1.4614 7.6375 -4.6912 H 1 noname 0.0535 35 H11 1.7596 7.6154 -2.9365 H 1 noname 0.0535 36 H12 2.2783 6.2433 -3.9447 H 1 noname 0.0535 37 H13 -2.1917 8.4924 -1.1741 H 1 noname 0.0535 38 H14 -2.2999 6.8701 -0.4497 H 1 noname 0.0535 39 H15 -2.1454 7.0485 -2.2140 H 1 noname 0.0535 40 H16 0.1034 -4.9939 -3.2581 H 1 noname 0.0535 41 H17 0.6646 -3.3647 -3.7041 H 1 noname 0.0535 42 H18 1.4784 -4.2599 -2.3984 H 1 noname 0.0535 @BOND 1 1 8 1 2 1 12 1 3 2 10 1 4 2 13 1 5 3 17 1 6 3 33 1 7 4 18 1 8 4 22 1 9 5 21 1 10 5 23 1 11 6 20 1 12 6 24 1 13 7 8 1 14 7 9 1 15 7 10 1 16 7 25 1 17 8 11 1 18 8 26 1 19 9 12 2 20 9 14 1 21 10 27 1 22 10 28 1 23 11 13 1 24 11 15 2 25 12 16 1 26 13 17 2 27 14 19 2 28 14 29 1 29 15 18 1 30 15 30 1 31 16 20 2 32 16 31 1 33 17 21 1 34 18 21 2 35 19 20 1 36 19 32 1 37 22 34 1 38 22 35 1 39 22 36 1 40 23 37 1 41 23 38 1 42 23 39 1 43 24 40 1 44 24 41 1 45 24 42 1 @SUBSTRUCTURE 1 noname 1