@MOLECULE DB06922 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 0.5179 1.5424 -2.8509 O.2 1 noname -0.2854 2 C1 0.7602 1.2054 -1.6718 C.2 1 noname 0.0678 3 N1 2.0349 0.6782 -1.1181 N.3 1 noname 0.0888 4 C2 -0.1403 1.2404 -0.5323 C.2 1 noname 0.0481 5 C3 1.7705 0.0745 0.2065 C.2 1 noname 0.0700 6 C4 3.2924 0.7429 -1.7525 C.3 1 noname 0.1152 7 C5 0.4257 0.5392 0.5527 C.2 1 noname 0.0519 8 C6 -1.4192 1.8725 -0.4565 C.2 1 noname 0.0500 9 O2 2.5236 -0.6641 0.8772 O.2 1 noname -0.2851 10 C7 3.9998 2.0389 -1.3515 C.2 1 noname 0.1445 11 C8 3.1088 0.7166 -3.2007 C.3 1 noname -0.0010 12 C9 -0.3032 0.3346 1.7598 C.2 1 noname 0.0154 13 C10 -2.1119 1.7393 0.7810 C.2 1 noname 0.0269 14 O3 5.1033 1.9933 -0.7661 O.2 1 noname -0.2491 15 O4 3.4322 3.2317 -1.6301 O.3 1 noname -0.2136 16 C11 2.4338 -0.5202 -3.5833 C.2 1 noname -0.0397 17 C12 -1.5802 0.9645 1.8563 C.2 1 noname 0.0247 18 C13 -3.3349 2.3790 0.9459 C.2 1 noname 0.0884 19 C14 2.1487 -0.7714 -4.9204 C.2 1 noname -0.0366 20 C15 2.0762 -1.4464 -2.6105 C.2 1 noname -0.0514 21 O5 -3.9555 2.2722 2.0257 O.2 1 noname -0.2594 22 O6 -3.8525 3.1156 -0.0601 O.3 1 noname -0.2189 23 C16 1.5061 -1.9488 -5.2846 C.2 1 noname -0.0395 24 C17 2.5063 0.1549 -5.8931 C.2 1 noname -0.0461 25 C18 1.4335 -2.6238 -2.9748 C.2 1 noname -0.0552 26 C19 1.1485 -2.8750 -4.3118 C.2 1 noname -0.0471 27 C20 1.2210 -2.2000 -6.6217 C.2 1 noname -0.0474 28 C21 2.2212 -0.0963 -7.2302 C.2 1 noname -0.0567 29 C22 1.5786 -1.2738 -7.5945 C.2 1 noname -0.0569 30 H1 3.8365 -0.1507 -1.4464 H 1 noname 0.0589 31 H2 -1.8425 2.4251 -1.2953 H 1 noname 0.0639 32 H3 2.4312 1.5341 -3.4469 H 1 noname 0.0338 33 H4 4.1043 0.6817 -3.6434 H 1 noname 0.0338 34 H5 0.0970 -0.2746 2.5703 H 1 noname 0.0631 35 H6 3.2175 3.6831 -0.8104 H 1 noname 0.2213 36 H7 -2.1621 0.8514 2.7710 H 1 noname 0.0631 37 H8 2.2998 -1.2494 -1.5620 H 1 noname 0.0625 38 H9 -4.2011 2.5317 -0.7377 H 1 noname 0.2216 39 H10 3.0103 1.0782 -5.6075 H 1 noname 0.0629 40 H11 1.1531 -3.3502 -2.2120 H 1 noname 0.0622 41 H12 0.6445 -3.7984 -4.5975 H 1 noname 0.0629 42 H13 0.7170 -3.1233 -6.9073 H 1 noname 0.0629 43 H14 2.5016 0.6300 -7.9930 H 1 noname 0.0622 44 H15 1.3550 -1.4707 -8.6430 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 2 7 4 8 1 8 5 9 2 9 5 7 1 10 6 10 1 11 6 11 1 12 7 12 1 13 8 13 2 14 10 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 13 17 1 20 16 19 1 21 16 20 2 22 18 21 2 23 18 22 1 24 19 23 1 25 19 24 2 26 20 25 1 27 23 26 1 28 23 27 2 29 24 28 1 30 25 26 2 31 27 29 1 32 28 29 2 33 6 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 15 35 1 39 17 36 1 40 20 37 1 41 22 38 1 42 24 39 1 43 25 40 1 44 26 41 1 45 27 42 1 46 28 43 1 47 29 44 1 @SUBSTRUCTURE 1 noname 1