@MOLECULE DB04044 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 4.9593 -3.7635 4.2874 O.2 1 noname -0.1446 2 N1 5.6040 -3.9231 3.3303 N.2 1 noname -0.0138 3 O2 6.4471 -4.8651 3.2855 O.3 1 noname -0.1446 4 C1 5.4565 -3.1301 2.3044 C.2 1 noname 0.0507 5 C2 5.0655 -1.8102 2.4969 C.2 1 noname 0.0717 6 C3 5.6903 -3.6054 1.0193 C.2 1 noname 0.0469 7 C4 4.9083 -0.9655 1.4042 C.2 1 noname 0.0178 8 C5 5.5332 -2.7607 -0.0734 C.2 1 noname -0.0172 9 C6 4.5173 0.3544 1.5966 C.2 1 noname 0.0892 10 C7 5.1422 -1.4408 0.1191 C.2 1 noname 0.0205 11 O3 4.8905 1.2397 0.7970 O.2 1 noname -0.2771 12 N2 3.7403 0.6777 2.6394 N.3 1 noname -0.1298 13 C8 3.3634 1.9502 2.8249 C.2 1 noname 0.0124 14 C9 2.5574 2.2856 3.9066 C.2 1 noname 0.0253 15 C10 3.7783 2.9347 1.9357 C.2 1 noname -0.0268 16 O4 2.1544 1.3295 4.7702 O.3 1 noname -0.1950 17 C11 2.1664 3.6055 4.0990 C.2 1 noname -0.0176 18 C12 3.3873 4.2546 2.1281 C.2 1 noname -0.0614 19 C13 3.0569 1.2145 5.7675 C.2 1 noname 0.0434 20 C14 2.5813 4.5900 3.2098 C.2 1 noname -0.0524 21 C15 2.8559 0.2872 6.7833 C.2 1 noname 0.0447 22 C16 4.1873 2.0233 5.7786 C.2 1 noname 0.0162 23 C17 3.7852 0.1688 7.8102 C.2 1 noname 0.0576 24 C18 5.1166 1.9049 6.8055 C.2 1 noname 0.0218 25 C19 4.9155 0.9777 7.8213 C.2 1 noname 0.0379 26 C20 3.5841 -0.7584 8.8260 C.2 1 noname 0.0984 27 C21 5.8448 0.8593 8.8482 C.2 1 noname 0.0935 28 O5 2.9608 -1.8164 8.5922 O.2 1 noname -0.2576 29 O6 4.0620 -0.5164 10.0652 O.3 1 noname -0.2177 30 O7 6.8613 1.5867 8.8581 O.2 1 noname -0.2582 31 O8 5.6495 -0.0413 9.8347 O.3 1 noname -0.2181 32 H1 4.8821 -1.4375 3.5046 H 1 noname 0.0655 33 H2 5.9969 -4.6404 0.8684 H 1 noname 0.0647 34 H3 5.7166 -3.1334 -1.0811 H 1 noname 0.0623 35 H4 5.0189 -0.7784 -0.7378 H 1 noname 0.0630 36 H5 3.4388 -0.0376 3.2855 H 1 noname 0.1375 37 H6 4.4104 2.6716 1.0875 H 1 noname 0.0640 38 H7 1.5343 3.8686 4.9472 H 1 noname 0.0650 39 H8 3.7127 5.0266 1.4309 H 1 noname 0.0623 40 H9 2.2747 5.6250 3.3607 H 1 noname 0.0623 41 H10 1.9695 -0.3471 6.7747 H 1 noname 0.0659 42 H11 4.3450 2.7505 4.9820 H 1 noname 0.0650 43 H12 6.0030 2.5392 6.8141 H 1 noname 0.0632 44 H13 4.2337 -1.3495 10.5103 H 1 noname 0.2216 45 H14 5.7205 -0.9290 9.4763 H 1 noname 0.2216 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 10 1 11 9 11 2 12 9 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 14 17 1 18 15 18 2 19 16 19 1 20 17 20 2 21 18 20 1 22 19 21 2 23 19 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 23 26 1 28 24 25 1 29 25 27 1 30 26 28 2 31 26 29 1 32 27 30 2 33 27 31 1 34 5 32 1 35 6 33 1 36 8 34 1 37 10 35 1 38 12 36 1 39 15 37 1 40 17 38 1 41 18 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 24 43 1 46 29 44 1 47 31 45 1 @SUBSTRUCTURE 1 noname 1