@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444252 61 63 1 SMALL USER_CHARGES @ATOM 1 O1 28.3472 -16.2108 2.9920 O.2 1 noname -0.2920 2 C1 28.2941 -17.4057 2.6241 C.2 1 noname 0.0228 3 N1 29.2991 -18.2297 3.0111 N.3 1 noname -0.0722 4 C2 27.2131 -17.8797 1.8361 C.2 1 noname 0.0004 5 C3 30.4110 -17.8116 3.7931 C.3 1 noname 0.0187 6 C4 26.1331 -17.0667 1.4162 C.2 1 noname 0.0740 7 C5 27.1611 -19.2276 1.4232 C.2 1 noname 0.0459 8 C6 31.1899 -19.0615 4.2361 C.3 1 noname -0.0136 9 C7 31.3489 -16.8906 2.9891 C.3 1 noname -0.0136 10 N2 25.1421 -17.5966 0.6582 N.2 1 noname -0.2378 11 N3 26.0491 -15.7537 1.7402 N.3 1 noname -0.0935 12 N4 26.1390 -19.6946 0.6692 N.2 1 noname -0.2610 13 C8 32.4359 -18.6475 5.0312 C.3 1 noname 0.0482 14 C9 32.5929 -16.5546 3.8232 C.3 1 noname 0.0482 15 C10 25.1271 -18.8925 0.2803 C.2 1 noname 0.0927 16 C11 24.9830 -14.8956 1.3523 C.3 1 noname 0.0129 17 O2 33.2308 -17.7575 4.2502 O.3 1 noname -0.3811 18 N5 24.1301 -19.3984 -0.4676 N.3 1 noname -0.0674 19 C12 25.3920 -13.4476 1.6733 C.3 1 noname -0.0349 20 C13 23.6800 -15.2406 2.1033 C.3 1 noname -0.0349 21 C14 23.0301 -18.6184 -0.9095 C.3 1 noname 0.0029 22 C15 24.2730 -12.4686 1.2844 C.3 1 noname -0.0255 23 C16 22.5590 -14.2635 1.7173 C.3 1 noname -0.0255 24 C17 22.0631 -19.4803 -1.7345 C.3 1 noname -0.0404 25 C18 22.9749 -12.8176 2.0264 C.3 1 noname 0.0542 26 C19 21.4320 -20.5893 -0.8774 C.3 1 noname -0.0549 27 O3 21.9459 -11.9306 1.6145 O.3 1 noname -0.3930 28 C20 20.4530 -21.4222 -1.7134 C.3 1 noname -0.0653 29 H1 29.2520 -19.1636 2.7601 H 1 noname 0.1316 30 H2 30.0590 -17.2866 4.6841 H 1 noname 0.0471 31 H3 27.8990 -19.8815 1.6852 H 1 noname 0.0849 32 H4 31.5019 -19.6295 3.3582 H 1 noname 0.0306 33 H5 30.5549 -19.6885 4.8622 H 1 noname 0.0306 34 H6 31.6589 -17.3956 2.0732 H 1 noname 0.0306 35 H7 30.8349 -15.9656 2.7302 H 1 noname 0.0306 36 H8 26.7740 -15.3637 2.2542 H 1 noname 0.1299 37 H9 32.1348 -18.1545 5.9572 H 1 noname 0.0566 38 H10 33.0218 -19.5334 5.2742 H 1 noname 0.0566 39 H11 33.2888 -15.9746 3.2173 H 1 noname 0.0566 40 H12 32.3018 -15.9646 4.6942 H 1 noname 0.0566 41 H13 24.8170 -14.9786 0.2753 H 1 noname 0.0468 42 H14 24.1661 -20.3364 -0.7105 H 1 noname 0.1312 43 H15 25.5969 -13.3526 2.7403 H 1 noname 0.0283 44 H16 26.2939 -13.1956 1.1154 H 1 noname 0.0283 45 H17 23.8540 -15.1845 3.1783 H 1 noname 0.0283 46 H18 23.3610 -16.2515 1.8503 H 1 noname 0.0283 47 H19 23.3920 -17.8004 -1.5355 H 1 noname 0.0433 48 H20 22.4991 -18.2024 -0.0515 H 1 noname 0.0433 49 H21 24.5759 -11.4546 1.5454 H 1 noname 0.0293 50 H22 24.1029 -12.5226 0.2084 H 1 noname 0.0293 51 H23 21.6590 -14.5095 2.2823 H 1 noname 0.0293 52 H24 22.3470 -14.3605 0.6514 H 1 noname 0.0293 53 H25 22.6010 -19.9263 -2.5724 H 1 noname 0.0279 54 H26 21.2720 -18.8393 -2.1264 H 1 noname 0.0279 55 H27 23.1319 -12.7075 3.1014 H 1 noname 0.0600 56 H28 20.8950 -20.1403 -0.0414 H 1 noname 0.0264 57 H29 22.2130 -21.2442 -0.4894 H 1 noname 0.0264 58 H30 21.0829 -12.0805 2.0545 H 1 noname 0.2104 59 H31 20.9800 -21.8842 -2.5483 H 1 noname 0.0230 60 H32 19.6580 -20.7812 -2.0973 H 1 noname 0.0230 61 H33 20.0150 -22.2021 -1.0893 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 9 1 10 5 30 1 11 6 10 1 12 6 11 1 13 7 12 2 14 7 31 1 15 8 13 1 16 8 32 1 17 8 33 1 18 9 14 1 19 9 34 1 20 9 35 1 21 10 15 2 22 11 16 1 23 11 36 1 24 12 15 1 25 13 17 1 26 13 37 1 27 13 38 1 28 14 17 1 29 14 39 1 30 14 40 1 31 15 18 1 32 16 19 1 33 16 20 1 34 16 41 1 35 18 21 1 36 18 42 1 37 19 22 1 38 19 43 1 39 19 44 1 40 20 23 1 41 20 45 1 42 20 46 1 43 21 24 1 44 21 47 1 45 21 48 1 46 22 25 1 47 22 49 1 48 22 50 1 49 23 25 1 50 23 51 1 51 23 52 1 52 24 26 1 53 24 53 1 54 24 54 1 55 25 27 1 56 25 55 1 57 26 28 1 58 26 56 1 59 26 57 1 60 27 58 1 61 28 59 1 62 28 60 1 63 28 61 1 @SUBSTRUCTURE 1 noname 1