@MOLECULE DB01455 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 3.1741 2.3938 0.2369 O.3 1 noname -0.3927 2 C1 2.4634 1.5690 -0.6768 C.3 1 noname 0.0579 3 C2 0.9767 1.5616 -0.2626 C.3 1 noname -0.0055 4 C3 3.0518 0.1298 -0.7290 C.3 1 noname -0.0261 5 C4 0.6152 0.6129 0.7801 C.2 1 noname -0.0739 6 C5 2.8354 -0.7122 0.5633 C.3 1 noname -0.0439 7 C6 -0.6589 0.7870 1.1612 C.2 1 noname -0.0789 8 C7 1.4937 -0.4662 1.3422 C.3 1 noname -0.0170 9 C8 -1.3834 -0.0590 2.0891 C.3 1 noname -0.0313 10 C9 0.6267 -1.7500 1.5612 C.3 1 noname -0.0314 11 C10 -0.7171 -1.4498 2.3567 C.3 1 noname -0.0311 12 C11 1.2890 -3.0302 2.1852 C.3 1 noname -0.0489 13 C12 -1.6622 -2.6239 2.0118 C.3 1 noname -0.0300 14 C13 0.3487 -4.2598 1.9486 C.3 1 noname -0.0448 15 C14 -1.0675 -3.9556 2.5076 C.3 1 noname -0.0034 16 C15 -3.0503 -2.6856 2.6506 C.3 1 noname -0.0471 17 C16 -2.1795 -4.9212 2.1210 C.3 1 noname 0.0598 18 C17 -0.9998 -3.7996 4.0281 C.3 1 noname -0.0569 19 C18 -3.4594 -4.1430 2.4539 C.3 1 noname -0.0261 20 O2 -2.1046 -6.0806 2.9374 O.3 1 noname -0.3924 21 H1 2.9543 2.1387 1.1359 H 1 noname 0.2104 22 H2 2.6061 2.0426 -1.6481 H 1 noname 0.0603 23 H3 0.7722 2.5366 0.1796 H 1 noname 0.0339 24 H4 0.4128 1.2294 -1.1342 H 1 noname 0.0339 25 H5 2.4963 -0.3858 -1.5123 H 1 noname 0.0293 26 H6 4.1306 0.2572 -0.8196 H 1 noname 0.0293 27 H7 2.7880 -1.7468 0.2234 H 1 noname 0.0274 28 H8 3.6273 -0.3976 1.2430 H 1 noname 0.0274 29 H9 -1.1264 1.6548 0.6960 H 1 noname 0.0575 30 H10 1.8391 -0.0810 2.3015 H 1 noname 0.0351 31 H11 -1.3609 0.4942 3.0281 H 1 noname 0.0313 32 H12 -2.3342 -0.2486 1.5909 H 1 noname 0.0313 33 H13 0.4652 -2.0144 0.5162 H 1 noname 0.0312 34 H14 -0.5139 -1.3863 3.4257 H 1 noname 0.0312 35 H15 2.2036 -3.2201 1.6234 H 1 noname 0.0270 36 H16 1.3344 -2.8708 3.2625 H 1 noname 0.0270 37 H17 -1.7721 -2.4650 0.9390 H 1 noname 0.0312 38 H18 0.2394 -4.3709 0.8698 H 1 noname 0.0273 39 H19 0.7474 -5.0815 2.5435 H 1 noname 0.0273 40 H20 -2.9397 -2.5069 3.7201 H 1 noname 0.0270 41 H21 -3.7230 -2.0630 2.0607 H 1 noname 0.0270 42 H22 -2.1179 -5.3081 1.1039 H 1 noname 0.0605 43 H23 -0.9791 -4.7849 4.4938 H 1 noname 0.0237 44 H24 -0.0970 -3.2514 4.2972 H 1 noname 0.0237 45 H25 -1.8752 -3.2514 4.3765 H 1 noname 0.0237 46 H26 -3.8239 -4.5091 3.4137 H 1 noname 0.0293 47 H27 -4.1034 -4.1825 1.5754 H 1 noname 0.0293 48 H28 -2.1213 -5.8226 3.8619 H 1 noname 0.2104 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 8 6 1 9 7 9 1 10 8 10 1 11 11 9 1 12 10 12 1 13 10 11 1 14 11 13 1 15 12 14 1 16 13 15 1 17 13 16 1 18 14 15 1 19 15 17 1 20 15 18 1 21 16 19 1 22 17 20 1 23 17 19 1 24 1 21 1 25 2 22 1 26 3 23 1 27 3 24 1 28 4 25 1 29 4 26 1 30 6 27 1 31 6 28 1 32 7 29 1 33 8 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 @SUBSTRUCTURE 1 noname 1