@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444245 73 76 1 SMALL USER_CHARGES @ATOM 1 O1 19.0200 -27.9802 2.2514 O.2 1 noname -0.2733 2 C1 18.8429 -29.2212 2.2355 C.2 1 noname 0.0956 3 N1 19.7719 -30.0332 2.8186 N.3 1 noname -0.1373 4 C2 17.6779 -29.7662 1.6295 C.2 1 noname 0.0015 5 C3 20.9269 -29.6522 3.4267 C.2 1 noname -0.0213 6 C4 16.6728 -28.9822 1.0115 C.2 1 noname 0.0799 7 C5 17.4618 -31.1613 1.6066 C.2 1 noname 0.0521 8 C6 21.7739 -28.6451 2.9167 C.2 1 noname -0.0333 9 C7 21.3109 -30.3412 4.5917 C.2 1 noname -0.0333 10 N2 15.5927 -29.5801 0.4526 N.2 1 noname -0.2371 11 N3 16.7397 -27.6291 0.9606 N.3 1 noname -0.0930 12 N4 16.3617 -31.6952 1.0266 N.2 1 noname -0.2602 13 C8 22.9709 -28.3190 3.5778 C.2 1 noname -0.0454 14 C9 22.5069 -30.0151 5.2538 C.2 1 noname -0.0454 15 C10 15.4227 -30.9201 0.4466 C.2 1 noname 0.0983 16 C11 15.7607 -26.8000 0.3466 C.3 1 noname 0.0129 17 C12 23.3439 -28.9980 4.7539 C.2 1 noname -0.0485 18 N5 14.3456 -31.4931 -0.1222 N.3 1 noname -0.0670 19 C13 15.8046 -26.9269 -1.1903 C.3 1 noname -0.0349 20 C14 16.0426 -25.3419 0.7507 C.3 1 noname -0.0349 21 C15 24.6009 -28.6449 5.4429 C.3 1 noname 0.0236 22 C16 13.3185 -30.7421 -0.7492 C.3 1 noname 0.0029 23 C17 14.7855 -25.9788 -1.8403 C.3 1 noname -0.0255 24 C18 15.0216 -24.3928 0.1047 C.3 1 noname -0.0255 25 N6 24.6089 -27.2318 5.8830 N.3 1 noname -0.2944 26 C19 12.2434 -31.6941 -1.2892 C.3 1 noname -0.0404 27 C20 15.0625 -24.5257 -1.4252 C.3 1 noname 0.0542 28 C21 25.9799 -26.8418 6.2751 C.3 1 noname 0.0222 29 C22 23.6928 -27.0168 7.0261 C.3 1 noname 0.0222 30 C23 11.1083 -30.8990 -1.9532 C.3 1 noname -0.0549 31 O2 14.0794 -23.6777 -2.0012 O.3 1 noname -0.3930 32 C24 26.0059 -25.3677 6.7061 C.3 1 noname 0.0595 33 C25 23.7228 -25.5426 7.4522 C.3 1 noname 0.0595 34 C26 10.0232 -31.8470 -2.4772 C.3 1 noname -0.0653 35 O3 25.0628 -25.1626 7.7552 O.3 1 noname -0.3786 36 H1 19.5729 -30.9812 2.8416 H 1 noname 0.1374 37 H2 18.1358 -31.8003 2.0276 H 1 noname 0.0849 38 H3 21.5268 -28.1490 2.0607 H 1 noname 0.0639 39 H4 20.7178 -31.0822 4.9658 H 1 noname 0.0639 40 H5 17.4927 -27.1940 1.3886 H 1 noname 0.1299 41 H6 23.5709 -27.5840 3.2018 H 1 noname 0.0626 42 H7 22.7659 -30.5191 6.1029 H 1 noname 0.0626 43 H8 14.7666 -27.0730 0.7077 H 1 noname 0.0468 44 H9 14.2735 -32.4591 -0.0992 H 1 noname 0.1312 45 H10 15.5656 -27.9489 -1.4863 H 1 noname 0.0283 46 H11 16.8056 -26.6819 -1.5473 H 1 noname 0.0283 47 H12 17.0476 -25.0608 0.4307 H 1 noname 0.0283 48 H13 15.9766 -25.2488 1.8348 H 1 noname 0.0283 49 H14 24.7669 -29.2939 6.3070 H 1 noname 0.0481 50 H15 25.4199 -28.8079 4.7400 H 1 noname 0.0481 51 H16 13.7365 -30.1630 -1.5762 H 1 noname 0.0433 52 H17 12.8665 -30.0610 -0.0262 H 1 noname 0.0433 53 H18 14.8585 -26.0628 -2.9253 H 1 noname 0.0293 54 H19 13.7794 -26.2608 -1.5292 H 1 noname 0.0293 55 H20 15.2585 -23.3657 0.3847 H 1 noname 0.0293 56 H21 14.0215 -24.6377 0.4648 H 1 noname 0.0293 57 H22 11.8363 -32.2820 -0.4651 H 1 noname 0.0279 58 H23 12.6904 -32.3660 -2.0232 H 1 noname 0.0279 59 H24 16.0475 -24.2267 -1.7882 H 1 noname 0.0600 60 H25 26.3249 -27.4638 7.1032 H 1 noname 0.0454 61 H26 26.6559 -26.9698 5.4291 H 1 noname 0.0454 62 H27 22.6707 -27.2727 6.7441 H 1 noname 0.0454 63 H28 23.9938 -27.6387 7.8711 H 1 noname 0.0454 64 H29 11.5103 -30.3199 -2.7862 H 1 noname 0.0264 65 H30 10.6662 -30.2179 -1.2251 H 1 noname 0.0264 66 H31 14.1963 -22.7266 -1.7972 H 1 noname 0.2104 67 H32 27.0039 -25.1086 7.0592 H 1 noname 0.0579 68 H33 25.7508 -24.7346 5.8551 H 1 noname 0.0579 69 H34 23.0987 -25.4036 8.3353 H 1 noname 0.0579 70 H35 23.3397 -24.9216 6.6411 H 1 noname 0.0579 71 H36 9.6131 -32.4300 -1.6511 H 1 noname 0.0230 72 H37 10.4502 -32.5220 -3.2202 H 1 noname 0.0230 73 H38 9.2241 -31.2649 -2.9372 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 36 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 6 11 1 12 7 12 2 13 7 37 1 14 8 13 1 15 8 38 1 16 9 14 2 17 9 39 1 18 10 15 2 19 11 16 1 20 11 40 1 21 12 15 1 22 13 17 2 23 13 41 1 24 14 17 1 25 14 42 1 26 15 18 1 27 16 19 1 28 16 20 1 29 16 43 1 30 17 21 1 31 18 22 1 32 18 44 1 33 19 23 1 34 19 45 1 35 19 46 1 36 20 24 1 37 20 47 1 38 20 48 1 39 21 25 1 40 21 49 1 41 21 50 1 42 22 26 1 43 22 51 1 44 22 52 1 45 23 27 1 46 23 53 1 47 23 54 1 48 24 27 1 49 24 55 1 50 24 56 1 51 25 28 1 52 25 29 1 53 26 30 1 54 26 57 1 55 26 58 1 56 27 31 1 57 27 59 1 58 28 32 1 59 28 60 1 60 28 61 1 61 29 33 1 62 29 62 1 63 29 63 1 64 30 34 1 65 30 64 1 66 30 65 1 67 31 66 1 68 32 35 1 69 32 67 1 70 32 68 1 71 33 35 1 72 33 69 1 73 33 70 1 74 34 71 1 75 34 72 1 76 34 73 1 @SUBSTRUCTURE 1 noname 1