@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444082 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 36.2482 0.7254 -1.5420 O.3 1 noname -0.3930 2 C1 37.3742 -0.1145 -1.3349 C.3 1 noname 0.0542 3 C2 36.9522 -1.5815 -1.4999 C.3 1 noname -0.0255 4 C3 37.9342 0.1215 0.0761 C.3 1 noname -0.0255 5 C4 38.1422 -2.5165 -1.2308 C.3 1 noname -0.0349 6 C5 39.1242 -0.8134 0.3421 C.3 1 noname -0.0349 7 C6 38.7041 -2.2864 0.1872 C.3 1 noname 0.0129 8 N1 39.8432 -3.1014 0.4342 N.3 1 noname -0.1038 9 C7 39.7881 -4.4414 0.5883 C.2 1 noname 0.0346 10 N2 38.6090 -5.1064 0.5173 N.2 1 noname -0.2508 11 C8 40.9712 -5.1554 0.8314 C.2 1 noname -0.0403 12 C9 38.5310 -6.4493 0.6704 C.2 1 noname 0.0795 13 C10 40.8711 -6.5444 0.9894 C.2 1 noname 0.0048 14 N3 39.6640 -7.1523 0.9044 N.2 1 noname -0.2741 15 N4 37.3559 -7.1013 0.5904 N.3 1 noname -0.0698 16 C11 36.1278 -6.4373 0.3404 C.3 1 noname 0.0029 17 C12 34.9897 -7.4663 0.2905 C.3 1 noname -0.0404 18 C13 33.6497 -6.7702 0.0075 C.3 1 noname -0.0549 19 C14 32.5116 -7.7972 -0.0483 C.3 1 noname -0.0653 20 H1 36.4402 1.6835 -1.4689 H 1 noname 0.2104 21 H2 38.1392 0.1275 -2.0749 H 1 noname 0.0600 22 H3 36.5931 -1.7414 -2.5169 H 1 noname 0.0293 23 H4 36.1481 -1.8104 -0.7988 H 1 noname 0.0293 24 H5 38.2642 1.1566 0.1651 H 1 noname 0.0293 25 H6 37.1531 -0.0684 0.8132 H 1 noname 0.0293 26 H7 38.9231 -2.3264 -1.9678 H 1 noname 0.0283 27 H8 37.8031 -3.5474 -1.3338 H 1 noname 0.0283 28 H9 39.9252 -0.5843 -0.3628 H 1 noname 0.0283 29 H10 39.4862 -0.6464 1.3572 H 1 noname 0.0283 30 H11 37.9291 -2.5044 0.9253 H 1 noname 0.0468 31 H12 40.7041 -2.6663 0.5213 H 1 noname 0.1299 32 H13 41.8731 -4.6843 0.8934 H 1 noname 0.0672 33 H14 41.7091 -7.0994 1.1665 H 1 noname 0.0841 34 H15 37.3549 -8.0633 0.7055 H 1 noname 0.1312 35 H16 36.1797 -5.9122 -0.6144 H 1 noname 0.0433 36 H17 35.9278 -5.7182 1.1375 H 1 noname 0.0433 37 H18 34.9317 -7.9882 1.2466 H 1 noname 0.0279 38 H19 35.1937 -8.1902 -0.5004 H 1 noname 0.0279 39 H20 33.4416 -6.0491 0.7986 H 1 noname 0.0264 40 H21 33.7066 -6.2471 -0.9474 H 1 noname 0.0264 41 H22 31.5715 -7.2841 -0.2533 H 1 noname 0.0230 42 H23 32.7066 -8.5202 -0.8403 H 1 noname 0.0230 43 H24 32.4365 -8.3172 0.9066 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 20 1 3 2 3 1 4 2 4 1 5 2 21 1 6 3 5 1 7 3 22 1 8 3 23 1 9 4 6 1 10 4 24 1 11 4 25 1 12 5 7 1 13 5 26 1 14 5 27 1 15 6 7 1 16 6 28 1 17 6 29 1 18 7 8 1 19 7 30 1 20 8 9 1 21 8 31 1 22 9 10 2 23 9 11 1 24 10 12 1 25 11 13 2 26 11 32 1 27 12 14 2 28 12 15 1 29 13 14 1 30 13 33 1 31 15 16 1 32 15 34 1 33 16 17 1 34 16 35 1 35 16 36 1 36 17 18 1 37 17 37 1 38 17 38 1 39 18 19 1 40 18 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 19 43 1 @SUBSTRUCTURE 1 noname 1