@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447372 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 18.8295 -12.4961 5.2298 O.2 1 noname -0.2791 2 C1 19.5404 -13.2181 4.4949 C.2 1 noname 0.0927 3 N1 18.9414 -14.0900 3.6049 N.3 1 noname -0.1222 4 C2 20.8953 -13.0521 4.6649 C.2 1 noname 0.0383 5 C3 19.6153 -14.8690 2.6860 C.2 1 noname 0.0250 6 C4 17.5203 -14.3040 3.6739 C.3 1 noname 0.0353 7 C5 21.7353 -14.0740 4.8630 C.2 1 noname -0.0288 8 C6 19.1253 -16.1719 2.4290 C.2 1 noname 0.0523 9 C7 20.7462 -14.4200 1.9660 C.2 1 noname 0.0179 10 C8 17.2973 -15.7970 3.9740 C.3 1 noname 0.0671 11 C9 23.1583 -13.8769 4.9770 C.3 1 noname 0.0162 12 O2 17.9613 -16.6069 2.9951 O.3 1 noname -0.2636 13 C10 19.7902 -17.0239 1.5321 C.2 1 noname 0.0348 14 C11 21.4392 -15.2779 1.0871 C.2 1 noname -0.0129 15 N2 23.8502 -14.3699 3.7641 N.3 1 noname -0.3056 16 C12 20.9512 -16.5899 0.8731 C.2 1 noname 0.0544 17 C13 22.6231 -14.9119 0.4122 C.2 1 noname 0.0442 18 C14 25.2451 -13.8959 3.7621 C.3 1 noname -0.0133 19 C15 23.8431 -15.8448 3.6911 C.3 1 noname -0.0133 20 N3 21.5951 -17.4298 0.0312 N.2 1 noname -0.2502 21 N4 23.2141 -15.8118 -0.4167 N.2 1 noname -0.2406 22 N5 23.1620 -13.6748 0.6002 N.3 1 noname 0.0056 23 C16 22.7191 -17.0538 -0.6187 C.2 1 noname 0.0481 24 C17 24.3090 -13.1938 0.0563 C.2 1 noname -0.0259 25 C18 25.5079 -13.9387 0.0153 C.2 1 noname -0.0384 26 C19 24.3049 -11.8707 -0.4226 C.2 1 noname -0.0631 27 C20 26.6839 -13.3747 -0.5196 C.2 1 noname -0.0250 28 C21 25.4728 -11.3037 -0.9586 C.2 1 noname -0.0573 29 C22 27.7858 -14.0666 -0.5515 C.1 1 noname -0.0565 30 C23 26.6608 -12.0527 -1.0085 C.2 1 noname -0.0628 31 C24 28.7968 -14.7016 -0.5785 C.1 1 noname -0.0934 32 H1 21.2573 -12.1290 4.6449 H 1 noname 0.0672 33 H2 17.0613 -14.0540 2.7150 H 1 noname 0.0464 34 H3 17.0293 -13.7180 4.4520 H 1 noname 0.0464 35 H4 21.3843 -15.0010 4.9090 H 1 noname 0.0591 36 H5 21.0782 -13.4659 2.1031 H 1 noname 0.0648 37 H6 17.7023 -16.0249 4.9610 H 1 noname 0.0585 38 H7 16.2302 -16.0209 3.9670 H 1 noname 0.0585 39 H8 23.3712 -12.8129 5.0981 H 1 noname 0.0474 40 H9 23.5242 -14.4009 5.8620 H 1 noname 0.0474 41 H10 19.4242 -17.9608 1.3591 H 1 noname 0.0673 42 H11 25.7660 -14.2738 2.8822 H 1 noname 0.0394 43 H12 25.2631 -12.8058 3.7312 H 1 noname 0.0394 44 H13 25.7660 -14.2378 4.6582 H 1 noname 0.0394 45 H14 24.3731 -16.1698 2.7941 H 1 noname 0.0394 46 H15 24.3291 -16.2728 4.5682 H 1 noname 0.0394 47 H16 22.8191 -16.2158 3.6332 H 1 noname 0.0394 48 H17 22.6640 -13.0618 1.1622 H 1 noname 0.1357 49 H18 23.1911 -17.7007 -1.2496 H 1 noname 0.1062 50 H19 25.5179 -14.8897 0.3893 H 1 noname 0.0652 51 H20 23.4489 -11.3157 -0.3835 H 1 noname 0.0639 52 H21 25.4598 -10.3457 -1.3075 H 1 noname 0.0623 53 H22 27.5018 -11.6246 -1.3994 H 1 noname 0.0635 54 H23 29.5777 -15.1915 -0.5994 H 1 noname 0.1241 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 32 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 33 1 12 6 34 1 13 7 11 1 14 7 35 1 15 8 12 1 16 8 13 2 17 9 14 1 18 9 36 1 19 10 12 1 20 10 37 1 21 10 38 1 22 11 15 1 23 11 39 1 24 11 40 1 25 13 16 1 26 13 41 1 27 14 17 2 28 14 16 1 29 15 18 1 30 15 19 1 31 16 20 2 32 17 21 1 33 17 22 1 34 18 42 1 35 18 43 1 36 18 44 1 37 19 45 1 38 19 46 1 39 19 47 1 40 20 23 1 41 21 23 2 42 22 24 1 43 22 48 1 44 23 49 1 45 24 25 2 46 24 26 1 47 25 27 1 48 25 50 1 49 26 28 2 50 26 51 1 51 27 29 1 52 27 30 2 53 28 30 1 54 28 52 1 55 29 31 3 56 30 53 1 57 31 54 1 @SUBSTRUCTURE 1 noname 1