@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444047 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 31.6552 -16.1019 -1.1569 O.3 1 noname -0.3930 2 C1 32.6572 -16.9669 -0.6399 C.3 1 noname 0.0542 3 C2 32.4772 -18.3679 -1.2439 C.3 1 noname -0.0255 4 C3 32.5402 -17.0278 0.8901 C.3 1 noname -0.0255 5 C4 33.5142 -19.3409 -0.6618 C.3 1 noname -0.0349 6 C5 33.5772 -18.0038 1.4672 C.3 1 noname -0.0349 7 C6 33.3881 -19.4098 0.8742 C.3 1 noname 0.0129 8 N1 34.3741 -20.2658 1.4393 N.3 1 noname -0.0977 9 C7 34.3791 -21.6179 1.3203 C.2 1 noname 0.0573 10 N2 33.3570 -22.1618 0.6164 N.2 1 noname -0.2432 11 C8 35.3770 -22.4499 1.8964 C.2 1 noname -0.0148 12 C9 33.2269 -23.4888 0.4174 C.2 1 noname 0.0851 13 C10 36.4881 -21.9518 2.6565 C.2 1 noname 0.0186 14 C11 35.1960 -23.8349 1.6634 C.2 1 noname 0.0280 15 N3 34.1519 -24.3118 0.9475 N.2 1 noname -0.2666 16 N4 32.2039 -23.9988 -0.2935 N.3 1 noname -0.0662 17 N5 36.6250 -20.6107 2.8576 N.2 1 noname -0.2427 18 C12 37.4861 -22.7767 3.2336 C.2 1 noname -0.0145 19 C13 31.2048 -23.1828 -0.8905 C.3 1 noname 0.0280 20 C14 37.6270 -20.0206 3.5547 C.2 1 noname 0.0003 21 C15 38.5420 -22.2087 3.9647 C.2 1 noname -0.0379 22 C16 30.2077 -24.0157 -1.5855 C.2 1 noname -0.0486 23 C17 38.6200 -20.8196 4.1317 C.2 1 noname -0.0290 24 C18 29.4046 -24.9147 -0.8534 C.2 1 noname -0.0531 25 C19 30.0356 -23.9207 -2.9814 C.2 1 noname -0.0531 26 C20 28.4465 -25.7087 -1.5074 C.2 1 noname -0.0594 27 C21 29.0775 -24.7146 -3.6364 C.2 1 noname -0.0594 28 C22 28.2835 -25.6087 -2.8994 C.2 1 noname -0.0613 29 H1 31.7112 -15.1788 -0.8329 H 1 noname 0.2104 30 H2 33.6382 -16.5788 -0.9148 H 1 noname 0.0600 31 H3 31.4731 -18.7339 -1.0218 H 1 noname 0.0293 32 H4 32.6031 -18.3128 -2.3249 H 1 noname 0.0293 33 H5 32.7121 -16.0347 1.3062 H 1 noname 0.0293 34 H6 31.5381 -17.3608 1.1662 H 1 noname 0.0293 35 H7 33.3461 -20.3259 -1.0967 H 1 noname 0.0283 36 H8 34.5161 -19.0028 -0.9297 H 1 noname 0.0283 37 H9 34.5802 -17.6408 1.2372 H 1 noname 0.0283 38 H10 33.4571 -18.0498 2.5513 H 1 noname 0.0283 39 H11 32.3920 -19.7678 1.1443 H 1 noname 0.0468 40 H12 35.0711 -19.8498 1.9654 H 1 noname 0.1299 41 H13 35.8530 -24.5199 2.0305 H 1 noname 0.0848 42 H14 32.1538 -24.9608 -0.4044 H 1 noname 0.1315 43 H15 37.4630 -23.7897 3.1346 H 1 noname 0.0645 44 H16 30.7007 -22.5937 -0.1204 H 1 noname 0.0483 45 H17 31.6837 -22.4937 -1.5915 H 1 noname 0.0483 46 H18 37.6540 -19.0055 3.6577 H 1 noname 0.0839 47 H19 39.2560 -22.8106 4.3767 H 1 noname 0.0623 48 H20 39.3850 -20.4006 4.6618 H 1 noname 0.0638 49 H21 29.5176 -24.9907 0.1576 H 1 noname 0.0626 50 H22 30.6076 -23.2736 -3.5254 H 1 noname 0.0626 51 H23 27.8694 -26.3567 -0.9703 H 1 noname 0.0622 52 H24 28.9585 -24.6406 -4.6474 H 1 noname 0.0622 53 H25 27.5874 -26.1846 -3.3743 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 29 1 3 2 3 1 4 2 4 1 5 2 30 1 6 3 5 1 7 3 31 1 8 3 32 1 9 4 6 1 10 4 33 1 11 4 34 1 12 5 7 1 13 5 35 1 14 5 36 1 15 6 7 1 16 6 37 1 17 6 38 1 18 7 8 1 19 7 39 1 20 8 9 1 21 8 40 1 22 9 10 2 23 9 11 1 24 10 12 1 25 11 13 1 26 11 14 2 27 12 15 2 28 12 16 1 29 13 17 2 30 13 18 1 31 14 15 1 32 14 41 1 33 16 19 1 34 16 42 1 35 17 20 1 36 18 21 2 37 18 43 1 38 19 22 1 39 19 44 1 40 19 45 1 41 20 23 2 42 20 46 1 43 21 23 1 44 21 47 1 45 22 24 2 46 22 25 1 47 23 48 1 48 24 26 1 49 24 49 1 50 25 27 2 51 25 50 1 52 26 28 2 53 26 51 1 54 27 28 1 55 27 52 1 56 28 53 1 @SUBSTRUCTURE 1 noname 1