@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444412 55 58 1 SMALL USER_CHARGES @ATOM 1 S1 30.7280 -11.3004 5.2750 S 1 noname 0.0064 2 O1 31.0930 -12.4884 6.2681 O.2 1 noname -0.1844 3 O2 29.2309 -10.8633 4.9630 O.2 1 noname -0.1844 4 C1 31.4500 -11.6984 3.7509 C.2 1 noname 0.0762 5 C2 31.5821 -9.8273 5.8621 C.3 1 noname 0.0746 6 N1 32.4560 -11.0413 3.1530 N.2 1 noname -0.1964 7 C3 31.0760 -12.7574 2.9379 C.2 1 noname 0.0108 8 C4 31.7400 -9.5612 7.3592 C.3 1 noname -0.0321 9 C5 32.9611 -9.9363 6.5141 C.3 1 noname -0.0321 10 C6 32.6940 -11.6853 1.9980 C.2 1 noname -0.0232 11 N2 31.8610 -12.7343 1.8509 N.3 1 noname 0.0180 12 C7 31.7889 -13.6453 0.7489 C.3 1 noname 0.1023 13 C8 33.0269 -14.4413 0.6359 C.2 1 noname 0.1460 14 C9 31.4929 -12.9082 -0.5780 C.3 1 noname -0.0226 15 O3 34.0980 -13.8513 0.3620 O.2 1 noname -0.2672 16 N3 32.9579 -15.7814 0.8310 N.3 1 noname -0.1061 17 C10 30.2217 -12.0351 -0.5149 C.3 1 noname -0.0348 18 C11 33.9879 -16.6604 0.7740 C.2 1 noname 0.0575 19 C12 30.0637 -11.2690 -1.8410 C.3 1 noname -0.0266 20 C13 28.9566 -12.8781 -0.2619 C.3 1 noname -0.0266 21 N4 35.2669 -16.2883 0.5030 N.2 1 noname -0.2150 22 C14 33.7198 -18.0184 1.0101 C.2 1 noname 0.0149 23 C15 28.7806 -10.4259 -1.8139 C.3 1 noname 0.0469 24 C16 27.7105 -11.9810 -0.2998 C.3 1 noname 0.0469 25 C17 36.3050 -17.1593 0.4471 C.2 1 noname 0.0557 26 C18 34.7719 -18.9474 0.9601 C.2 1 noname 0.0204 27 O4 27.6625 -11.2659 -1.5328 O.3 1 noname -0.3812 28 C19 36.0899 -18.5334 0.6771 C.2 1 noname 0.0264 29 C20 37.1519 -19.4584 0.6281 C.2 1 noname 0.0911 30 O5 38.3249 -19.1003 0.3802 O.2 1 noname -0.2581 31 O6 36.9468 -20.7754 0.8502 O.3 1 noname -0.2180 32 H1 31.3770 -9.0032 5.1781 H 1 noname 0.0504 33 H2 30.3318 -13.4274 3.1340 H 1 noname 0.0825 34 H3 31.6340 -8.5481 7.7472 H 1 noname 0.0283 35 H4 31.3369 -10.2722 8.0803 H 1 noname 0.0283 36 H5 33.7261 -9.1932 6.2942 H 1 noname 0.0283 37 H6 33.4261 -10.9153 6.6312 H 1 noname 0.0283 38 H7 33.4080 -11.4112 1.3220 H 1 noname 0.1016 39 H8 30.9688 -14.3463 0.9209 H 1 noname 0.0606 40 H9 31.3738 -13.6432 -1.3760 H 1 noname 0.0293 41 H10 32.3389 -12.2651 -0.8270 H 1 noname 0.0293 42 H11 32.0838 -16.1464 1.0350 H 1 noname 0.1387 43 H12 30.3267 -11.3060 0.2900 H 1 noname 0.0305 44 H13 30.0076 -11.9770 -2.6690 H 1 noname 0.0293 45 H14 30.9217 -10.6119 -1.9900 H 1 noname 0.0293 46 H15 28.8686 -13.6462 -1.0309 H 1 noname 0.0293 47 H16 29.0126 -13.3531 0.7171 H 1 noname 0.0293 48 H17 32.7708 -18.3324 1.2171 H 1 noname 0.0656 49 H18 28.8636 -9.6548 -1.0468 H 1 noname 0.0566 50 H19 28.6385 -9.9508 -2.7839 H 1 noname 0.0566 51 H20 26.8174 -12.6000 -0.2088 H 1 noname 0.0566 52 H21 27.7414 -11.2759 0.5322 H 1 noname 0.0566 53 H22 37.2400 -16.8043 0.2381 H 1 noname 0.0848 54 H23 34.5678 -19.9324 1.1342 H 1 noname 0.0632 55 H24 37.7629 -21.3144 0.7892 H 1 noname 0.2216 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 5 32 1 10 6 10 2 11 7 11 1 12 7 33 1 13 8 9 1 14 8 34 1 15 8 35 1 16 9 36 1 17 9 37 1 18 10 11 1 19 10 38 1 20 11 12 1 21 12 13 1 22 12 14 1 23 12 39 1 24 13 15 2 25 13 16 1 26 14 17 1 27 14 40 1 28 14 41 1 29 16 18 1 30 16 42 1 31 17 19 1 32 17 20 1 33 17 43 1 34 18 21 2 35 18 22 1 36 19 23 1 37 19 44 1 38 19 45 1 39 20 24 1 40 20 46 1 41 20 47 1 42 21 25 1 43 22 26 2 44 22 48 1 45 23 27 1 46 23 49 1 47 23 50 1 48 24 27 1 49 24 51 1 50 24 52 1 51 25 28 2 52 25 53 1 53 26 28 1 54 26 54 1 55 28 29 1 56 29 30 2 57 29 31 1 58 31 55 1 @SUBSTRUCTURE 1 noname 1