@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448771 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 23.9599 -6.3506 -6.4390 O.3 1 noname -0.3832 2 C1 24.4718 -7.0435 -5.3040 C.3 1 noname 0.0593 3 C2 24.5578 -6.6575 -7.6949 C.3 1 noname 0.0356 4 C3 23.7098 -6.6195 -4.0430 C.3 1 noname 0.0262 5 N1 22.3248 -6.8744 -4.2149 N.3 1 noname -0.0895 6 C4 21.4108 -6.6484 -3.2439 C.2 1 noname 0.0025 7 N2 21.7918 -6.1134 -2.0689 N.2 1 noname -0.2463 8 N3 20.0618 -6.8503 -3.2979 N.3 1 noname -0.0175 9 C5 20.6778 -5.9543 -1.3570 C.2 1 noname 0.0009 10 C6 19.3099 -7.3883 -4.3298 C.2 1 noname 0.0470 11 C7 19.5928 -6.4013 -2.1049 C.2 1 noname -0.0743 12 C8 20.5378 -5.4353 -0.0620 C.2 1 noname -0.0038 13 N4 17.9569 -7.2602 -4.2967 N.2 1 noname -0.2378 14 C9 19.8488 -8.0842 -5.4357 C.2 1 noname -0.0271 15 C10 18.2998 -6.3513 -1.5359 C.2 1 noname -0.0153 16 C11 19.2488 -5.3773 0.5000 C.2 1 noname -0.0208 17 C12 17.1269 -7.7371 -5.2506 C.2 1 noname 0.0814 18 C13 18.9818 -8.5731 -6.4226 C.2 1 noname 0.0082 19 C14 18.1298 -5.8372 -0.2299 C.2 1 noname -0.0081 20 N5 17.6478 -8.3891 -6.3105 N.2 1 noname -0.2683 21 N6 15.8059 -7.5631 -5.1436 N.3 1 noname -0.0794 22 C15 16.9438 -5.8002 0.3030 C.1 1 noname -0.0375 23 C16 15.8539 -5.7732 0.7920 C.1 1 noname -0.0578 24 C17 14.6029 -5.7511 1.3520 C.3 1 noname 0.1256 25 O2 14.7579 -5.5281 2.7480 O.3 1 noname -0.3775 26 C18 13.7609 -4.6061 0.7481 C.3 1 noname -0.0126 27 C19 13.8919 -7.1040 1.1301 C.3 1 noname -0.0126 28 C20 12.3439 -4.5951 1.3471 C.3 1 noname -0.0496 29 C21 12.4760 -7.0829 1.7281 C.3 1 noname -0.0496 30 C22 11.6509 -5.9450 1.1092 C.3 1 noname -0.0530 31 H1 25.5297 -6.8095 -5.1769 H 1 noname 0.0579 32 H2 24.3578 -8.1194 -5.4479 H 1 noname 0.0579 33 H3 24.0818 -6.0615 -8.4728 H 1 noname 0.0529 34 H4 25.6227 -6.4265 -7.6648 H 1 noname 0.0529 35 H5 24.4208 -7.7164 -7.9208 H 1 noname 0.0529 36 H6 23.8718 -5.5545 -3.8650 H 1 noname 0.0456 37 H7 24.0897 -7.1884 -3.1930 H 1 noname 0.0456 38 H8 22.0348 -7.1944 -5.0778 H 1 noname 0.1310 39 H9 21.3507 -5.1103 0.4609 H 1 noname 0.0646 40 H10 20.8417 -8.2761 -5.5236 H 1 noname 0.0675 41 H11 17.4919 -6.6932 -2.0558 H 1 noname 0.0656 42 H12 19.1378 -5.0033 1.4449 H 1 noname 0.0636 43 H13 19.3577 -9.0780 -7.2255 H 1 noname 0.0841 44 H14 15.2169 -7.9090 -5.8315 H 1 noname 0.1273 45 H15 15.4419 -7.0911 -4.3796 H 1 noname 0.1273 46 H16 15.2808 -6.2150 3.2110 H 1 noname 0.2121 47 H17 13.6809 -4.7311 -0.3337 H 1 noname 0.0306 48 H18 14.2338 -3.6461 0.9591 H 1 noname 0.0306 49 H19 14.4588 -7.9059 1.6071 H 1 noname 0.0306 50 H20 13.8149 -7.3149 0.0612 H 1 noname 0.0306 51 H21 11.7609 -3.8031 0.8772 H 1 noname 0.0268 52 H22 12.4049 -4.4031 2.4191 H 1 noname 0.0268 53 H23 11.9849 -8.0348 1.5241 H 1 noname 0.0268 54 H24 12.5379 -6.9399 2.8071 H 1 noname 0.0268 55 H25 11.5419 -6.1149 0.0373 H 1 noname 0.0266 56 H26 10.6619 -5.9270 1.5682 H 1 noname 0.0266 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 31 1 5 2 32 1 6 3 33 1 7 3 34 1 8 3 35 1 9 4 5 1 10 4 36 1 11 4 37 1 12 5 6 1 13 5 38 1 14 6 7 2 15 6 8 1 16 7 9 1 17 8 10 1 18 8 11 1 19 9 12 1 20 9 11 2 21 10 13 2 22 10 14 1 23 11 15 1 24 12 16 2 25 12 39 1 26 13 17 1 27 14 18 2 28 14 40 1 29 15 19 2 30 15 41 1 31 16 19 1 32 16 42 1 33 17 20 2 34 17 21 1 35 18 20 1 36 18 43 1 37 19 22 1 38 21 44 1 39 21 45 1 40 22 23 3 41 23 24 1 42 24 25 1 43 24 26 1 44 24 27 1 45 25 46 1 46 26 28 1 47 26 47 1 48 26 48 1 49 27 29 1 50 27 49 1 51 27 50 1 52 28 30 1 53 28 51 1 54 28 52 1 55 29 30 1 56 29 53 1 57 29 54 1 58 30 55 1 59 30 56 1 @SUBSTRUCTURE 1 noname 1