@MOLECULE 58746970 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0442 3.6413 2.4645 O.3 1 noname -0.3929 2 O2 -3.7027 4.2340 4.3821 O.3 1 noname -0.3923 3 O3 3.8310 -2.2989 0.4810 O.3 1 noname -0.2866 4 O4 -1.4945 3.4636 7.7520 O.3 1 noname -0.2182 5 O5 -2.3289 5.0996 6.4482 O.2 1 noname -0.2551 6 C1 -1.6002 -0.5757 0.4139 C.3 1 noname 0.0173 7 C2 -2.0959 0.0335 -0.9733 C.3 1 noname -0.0189 8 C3 -1.6624 0.3526 1.6786 C.3 1 noname -0.0433 9 C4 -0.7917 1.5891 1.4470 C.3 1 noname -0.0263 10 C5 -0.1937 -1.1227 0.3728 C.2 1 noname -0.0587 11 C6 -0.8523 2.4937 2.6795 C.3 1 noname 0.0566 12 C7 -1.0036 0.4649 -1.8495 C.2 1 noname -0.0703 13 C8 0.7290 -0.6884 -0.6638 C.2 1 noname -0.0366 14 C9 -2.2992 2.9272 2.9233 C.3 1 noname -0.0003 15 C10 -3.1503 1.1696 -0.9666 C.3 1 noname -0.0584 16 C11 0.2834 0.1201 -1.6963 C.2 1 noname -0.0537 17 C12 0.2827 -2.0215 1.4050 C.2 1 noname -0.0503 18 C13 -2.3598 3.8317 4.1558 C.3 1 noname 0.0659 19 C14 2.1052 -1.0875 -0.6441 C.2 1 noname -0.0250 20 C15 1.6503 -2.3839 1.4307 C.2 1 noname -0.0355 21 C16 -1.8442 3.0662 5.3761 C.3 1 noname 0.0596 22 C17 2.5344 -1.9270 0.4255 C.2 1 noname -0.0060 23 C18 -1.9020 3.9294 6.5522 C.2 1 noname 0.1361 24 H1 -2.2666 -1.4311 0.6316 H 1 noname 0.0358 25 H2 -2.6001 -0.7613 -1.5490 H 1 noname 0.0349 26 H3 -2.6932 0.6614 1.8523 H 1 noname 0.0274 27 H4 -1.2951 -0.1928 2.5480 H 1 noname 0.0274 28 H5 -1.1590 2.1345 0.5777 H 1 noname 0.0293 29 H6 0.2391 1.2803 1.2733 H 1 noname 0.0293 30 H7 -0.4850 1.9483 3.5488 H 1 noname 0.0601 31 H8 -1.2326 1.0546 -2.6110 H 1 noname 0.0579 32 H9 -2.9195 2.0462 3.0883 H 1 noname 0.0319 33 H10 -2.6665 3.4725 2.0540 H 1 noname 0.0319 34 H11 -3.3728 1.4648 -1.9920 H 1 noname 0.0236 35 H12 -4.0618 0.8166 -0.4842 H 1 noname 0.0236 36 H13 -2.7578 2.0264 -0.4189 H 1 noname 0.0236 37 H14 0.9446 0.4587 -2.3508 H 1 noname 0.0625 38 H15 -0.3610 -2.3890 2.1056 H 1 noname 0.0626 39 H16 -1.7395 4.7127 3.9908 H 1 noname 0.0606 40 H17 2.7543 -0.7821 -1.3692 H 1 noname 0.0656 41 H18 2.0015 -2.9797 2.1804 H 1 noname 0.0650 42 H19 -2.4645 2.1853 5.5411 H 1 noname 0.0399 43 H20 -0.8134 2.7574 5.2024 H 1 noname 0.0399 44 H21 0.8826 3.3637 2.3083 H 1 noname 0.2104 45 H22 -4.0329 4.7244 3.6005 H 1 noname 0.2104 46 H23 4.3156 -1.9082 -0.2759 H 1 noname 0.2181 47 H24 -1.9020 3.8064 8.5747 H 1 noname 0.2213 @BOND 1 11 1 1 2 1 44 1 3 18 2 1 4 2 45 1 5 3 22 1 6 3 46 1 7 4 23 1 8 4 47 1 9 5 23 2 10 6 7 1 11 6 8 1 12 6 10 1 13 6 24 1 14 7 12 1 15 7 15 1 16 7 25 1 17 8 9 1 18 8 26 1 19 8 27 1 20 9 11 1 21 9 28 1 22 9 29 1 23 10 13 2 24 10 17 1 25 11 14 1 26 11 30 1 27 12 16 2 28 12 31 1 29 13 16 1 30 13 19 1 31 14 18 1 32 14 32 1 33 14 33 1 34 15 34 1 35 15 35 1 36 15 36 1 37 16 37 1 38 17 20 2 39 17 38 1 40 18 21 1 41 18 39 1 42 19 22 2 43 19 40 1 44 20 22 1 45 20 41 1 46 21 23 1 47 21 42 1 48 21 43 1 @SUBSTRUCTURE 1 noname 1