@MOLECULE DB00844 53 58 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4907 0.1769 0.9322 O.3 1 noname -0.2588 2 C1 -0.8898 1.3777 0.4404 C.2 1 noname 0.0277 3 C2 0.1823 -0.4877 -0.1836 C.3 1 noname 0.1028 4 C3 -1.1124 2.5984 1.1200 C.2 1 noname 0.0191 5 C4 -0.8931 1.3474 -0.9622 C.2 1 noname -0.0131 6 C5 -0.5571 -0.0095 -1.4707 C.3 1 noname 0.0697 7 C6 1.7267 -0.1663 -0.1473 C.3 1 noname 0.0819 8 O2 -1.1211 2.6402 2.4693 O.3 1 noname -0.2766 9 C7 -1.3274 3.7831 0.3578 C.2 1 noname -0.0263 10 C8 -1.0471 2.5215 -1.7291 C.2 1 noname -0.0533 11 C9 0.3134 0.1086 -2.8014 C.3 1 noname 0.0931 12 C10 -1.8518 -0.8644 -1.7373 C.3 1 noname -0.0250 13 O3 2.0132 1.1522 0.3229 O.3 1 noname -0.3902 14 C11 2.4520 -0.3098 -1.5078 C.3 1 noname -0.0216 15 C12 -1.2699 3.7617 -1.0633 C.2 1 noname -0.0629 16 C13 -0.8512 2.4803 -3.1931 C.3 1 noname 0.0180 17 O4 0.4630 -1.1559 -3.4781 O.3 1 noname -0.3871 18 C14 -0.5221 1.0472 -3.7331 C.3 1 noname 0.0435 19 C15 1.7932 0.5510 -2.6170 C.3 1 noname -0.0190 20 C16 -2.5943 -0.4427 -3.0432 C.3 1 noname -0.0003 21 N1 -1.8346 0.3876 -4.0503 N.3 1 noname -0.2968 22 C17 -1.7779 -0.3281 -5.3362 C.3 1 noname 0.0015 23 C18 -1.4179 0.6290 -6.5029 C.3 1 noname -0.0286 24 C19 -1.5252 0.0714 -7.9103 C.3 1 noname -0.0492 25 C20 -2.5058 1.6486 -6.8287 C.3 1 noname -0.0492 26 C21 -2.6346 1.0764 -8.2391 C.3 1 noname -0.0527 27 H1 0.0849 -1.5688 -0.0840 H 1 noname 0.0646 28 H2 2.1510 -0.8465 0.5911 H 1 noname 0.0628 29 H3 -1.1233 1.7455 2.8172 H 1 noname 0.2183 30 H4 -1.5394 4.7214 0.8705 H 1 noname 0.0651 31 H5 -1.5131 -1.8871 -1.9031 H 1 noname 0.0291 32 H6 -2.5371 -0.6431 -0.9191 H 1 noname 0.0291 33 H7 2.0142 1.1564 1.2829 H 1 noname 0.2105 34 H8 3.4532 0.0955 -1.3621 H 1 noname 0.0295 35 H9 2.3235 -1.3486 -1.8120 H 1 noname 0.0295 36 H10 -1.3947 4.6821 -1.6338 H 1 noname 0.0626 37 H11 -1.8160 2.7661 -3.6122 H 1 noname 0.0333 38 H12 0.0270 3.0998 -3.3750 H 1 noname 0.0333 39 H13 0.5461 -1.8584 -2.8291 H 1 noname 0.2109 40 H14 0.0977 1.1741 -4.6207 H 1 noname 0.0500 41 H15 2.3116 0.3161 -3.5466 H 1 noname 0.0298 42 H16 1.7730 1.5766 -2.2484 H 1 noname 0.0298 43 H17 -2.8119 -1.3716 -3.5704 H 1 noname 0.0431 44 H18 -3.4096 0.2052 -2.7213 H 1 noname 0.0431 45 H19 -0.9578 -1.0392 -5.2358 H 1 noname 0.0433 46 H20 -2.7919 -0.6870 -5.5127 H 1 noname 0.0433 47 H21 -0.4368 0.9415 -6.1455 H 1 noname 0.0316 48 H22 -0.6223 0.2940 -8.4790 H 1 noname 0.0270 49 H23 -1.9193 -0.9447 -7.8893 H 1 noname 0.0270 50 H24 -3.4065 1.4474 -6.2488 H 1 noname 0.0270 51 H25 -2.0909 2.6561 -6.8593 H 1 noname 0.0270 52 H26 -2.2968 1.7985 -8.9824 H 1 noname 0.0267 53 H27 -3.5918 0.5708 -8.3661 H 1 noname 0.0267 @BOND 1 1 2 1 2 3 1 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 9 15 2 16 10 16 1 17 10 15 1 18 11 17 1 19 11 18 1 20 11 19 1 21 12 20 1 22 14 19 1 23 16 18 1 24 18 21 1 25 20 21 1 26 21 22 1 27 22 23 1 28 23 24 1 29 23 25 1 30 24 26 1 31 25 26 1 32 3 27 1 33 7 28 1 34 8 29 1 35 9 30 1 36 12 31 1 37 12 32 1 38 13 33 1 39 14 34 1 40 14 35 1 41 15 36 1 42 16 37 1 43 16 38 1 44 17 39 1 45 18 40 1 46 19 41 1 47 19 42 1 48 20 43 1 49 20 44 1 50 22 45 1 51 22 46 1 52 23 47 1 53 24 48 1 54 24 49 1 55 25 50 1 56 25 51 1 57 26 52 1 58 26 53 1 @SUBSTRUCTURE 1 noname 1