@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443445 51 54 1 SMALL USER_CHARGES @ATOM 1 S1 10.7644 -14.3405 0.7979 S.3 1 noname -0.2110 2 C1 11.6634 -12.8674 0.6719 C.2 1 noname 0.0967 3 C2 12.2574 -15.1865 0.5529 C.2 1 noname 0.0172 4 N1 12.9764 -13.0204 0.4630 N.2 1 noname -0.2257 5 N2 11.1044 -11.6493 0.7760 N.3 1 noname -0.0825 6 C3 12.3074 -16.5954 0.5370 C.2 1 noname 0.0363 7 C4 13.3364 -14.3084 0.3929 C.2 1 noname 0.0479 8 C5 9.7173 -11.4743 1.0070 C.3 1 noname -0.0094 9 N3 13.4834 -17.2444 0.3490 N.2 1 noname -0.2107 10 C6 11.1423 -17.3624 0.7210 C.2 1 noname -0.0073 11 C7 14.7384 -14.6854 0.1700 C.3 1 noname 0.0440 12 C8 13.5903 -18.5964 0.3341 C.2 1 noname 0.0919 13 C9 11.2613 -18.7594 0.7051 C.2 1 noname 0.0160 14 N4 12.4712 -19.3364 0.5161 N.2 1 noname -0.2268 15 N5 14.7723 -19.2293 0.1581 N.3 1 noname 0.0316 16 C10 15.9472 -18.5883 -0.0278 C.2 1 noname -0.0149 17 C11 16.9042 -18.5832 1.0042 C.2 1 noname -0.0123 18 C12 16.2272 -17.9292 -1.2407 C.2 1 noname -0.0381 19 C13 18.1302 -17.9072 0.8352 C.2 1 noname -0.0119 20 C14 17.4512 -17.2632 -1.4177 C.2 1 noname -0.0468 21 C15 19.0652 -17.8661 1.8813 C.2 1 noname 0.0162 22 C16 18.4012 -17.2511 -0.3827 C.2 1 noname -0.0368 23 O1 20.0172 -18.6761 1.8134 O.2 1 noname -0.2946 24 N6 18.9802 -16.9910 2.9334 N.3 1 noname -0.0646 25 C17 17.9431 -16.0100 3.0794 C.3 1 noname 0.0297 26 C18 19.9651 -16.9810 3.9735 C.3 1 noname 0.0297 27 C19 18.5800 -14.6139 3.1575 C.3 1 noname 0.0600 28 C20 20.6021 -15.5849 4.0505 C.3 1 noname 0.0600 29 O2 19.5770 -14.5999 4.1775 O.3 1 noname -0.3786 30 H1 11.6713 -10.8673 0.6920 H 1 noname 0.1301 31 H2 9.4952 -10.4082 1.0531 H 1 noname 0.0396 32 H3 9.1412 -11.9232 0.1971 H 1 noname 0.0396 33 H4 9.4332 -11.9363 1.9541 H 1 noname 0.0396 34 H5 10.2292 -16.9293 0.8660 H 1 noname 0.0662 35 H6 15.3554 -13.7893 0.0940 H 1 noname 0.0296 36 H7 15.0974 -15.2903 1.0031 H 1 noname 0.0296 37 H8 14.8253 -15.2523 -0.7569 H 1 noname 0.0296 38 H9 10.4352 -19.3433 0.8371 H 1 noname 0.0841 39 H10 14.7792 -20.1973 0.2022 H 1 noname 0.1373 40 H11 16.6972 -19.0602 1.8842 H 1 noname 0.0647 41 H12 15.5381 -17.9302 -1.9947 H 1 noname 0.0639 42 H13 17.6492 -16.7851 -2.2967 H 1 noname 0.0623 43 H14 19.2851 -16.7571 -0.5186 H 1 noname 0.0630 44 H15 17.4041 -16.2019 4.0075 H 1 noname 0.0459 45 H16 17.2240 -16.0119 2.2604 H 1 noname 0.0459 46 H17 19.4791 -17.2000 4.9255 H 1 noname 0.0459 47 H18 20.7571 -17.7160 3.8155 H 1 noname 0.0459 48 H19 19.0350 -14.3669 2.1965 H 1 noname 0.0580 49 H20 17.8120 -13.8748 3.3895 H 1 noname 0.0580 50 H21 21.2651 -15.5329 4.9146 H 1 noname 0.0580 51 H22 21.1800 -15.3979 3.1445 H 1 noname 0.0580 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 5 8 1 9 5 30 1 10 6 9 2 11 6 10 1 12 7 11 1 13 8 31 1 14 8 32 1 15 8 33 1 16 9 12 1 17 10 13 2 18 10 34 1 19 11 35 1 20 11 36 1 21 11 37 1 22 12 14 2 23 12 15 1 24 13 14 1 25 13 38 1 26 15 16 1 27 15 39 1 28 16 17 2 29 16 18 1 30 17 19 1 31 17 40 1 32 18 20 2 33 18 41 1 34 19 21 1 35 19 22 2 36 20 22 1 37 20 42 1 38 21 23 2 39 21 24 1 40 22 43 1 41 24 25 1 42 24 26 1 43 25 27 1 44 25 44 1 45 25 45 1 46 26 28 1 47 26 46 1 48 26 47 1 49 27 29 1 50 27 48 1 51 27 49 1 52 28 29 1 53 28 50 1 54 28 51 1 @SUBSTRUCTURE 1 noname 1