@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444079 72 75 1 SMALL USER_CHARGES @ATOM 1 O1 23.0211 -3.9940 -1.2696 O.3 1 noname -0.3930 2 C1 23.9420 -4.9329 -0.7346 C.3 1 noname 0.0542 3 C2 23.6720 -6.3148 -1.3495 C.3 1 noname -0.0255 4 C3 23.7860 -4.9909 0.7923 C.3 1 noname -0.0255 5 C4 24.6179 -7.3657 -0.7505 C.3 1 noname -0.0349 6 C5 24.7349 -6.0418 1.3863 C.3 1 noname -0.0349 7 C6 24.4558 -7.4297 0.7824 C.3 1 noname 0.0129 8 N1 25.3697 -8.3516 1.3624 N.3 1 noname -0.0977 9 C7 25.2817 -9.7005 1.2475 C.2 1 noname 0.0572 10 N2 24.2327 -10.1775 0.5355 N.2 1 noname -0.2437 11 C8 26.2156 -10.5954 1.8375 C.2 1 noname -0.0152 12 C9 24.0156 -11.4944 0.3426 C.2 1 noname 0.0849 13 C10 27.3506 -10.1694 2.6056 C.2 1 noname 0.0195 14 C11 25.9436 -11.9663 1.6086 C.2 1 noname 0.0280 15 N3 24.8776 -12.3753 0.8846 N.2 1 noname -0.2670 16 N4 22.9666 -11.9403 -0.3742 N.3 1 noname -0.0692 17 N5 27.5825 -8.8414 2.7946 N.2 1 noname -0.2398 18 C12 28.2795 -11.0554 3.2036 C.2 1 noname -0.0118 19 C13 22.0246 -11.0653 -0.9731 C.3 1 noname 0.0029 20 C14 28.6144 -8.3154 3.4976 C.2 1 noname 0.0092 21 C15 29.3644 -10.5554 3.9416 C.2 1 noname -0.0288 22 C16 20.9625 -11.8832 -1.7201 C.3 1 noname -0.0404 23 C17 29.5473 -9.1723 4.1017 C.2 1 noname -0.0157 24 C18 19.9275 -10.9522 -2.3680 C.3 1 noname -0.0549 25 C19 30.6832 -8.6473 4.8817 C.3 1 noname 0.0250 26 C20 18.8645 -11.7671 -3.1150 C.3 1 noname -0.0653 27 N6 30.6482 -9.1142 6.2857 N.3 1 noname -0.2964 28 C21 29.5652 -8.4552 7.0487 C.3 1 noname 0.0114 29 C22 31.9431 -8.8272 6.9357 C.3 1 noname 0.0114 30 C23 29.5551 -8.9631 8.4978 C.3 1 noname 0.0108 31 C24 31.9331 -9.3362 8.3837 C.3 1 noname 0.0108 32 N7 30.8520 -8.6781 9.1398 N.3 1 noname -0.3037 33 C25 30.8410 -9.1650 10.5298 C.3 1 noname -0.0132 34 H1 23.1360 -3.0800 -0.9346 H 1 noname 0.2104 35 H2 24.9569 -4.6179 -0.9846 H 1 noname 0.0600 36 H3 23.8269 -6.2647 -2.4275 H 1 noname 0.0293 37 H4 22.6389 -6.6048 -1.1535 H 1 noname 0.0293 38 H5 24.0209 -4.0149 1.2164 H 1 noname 0.0293 39 H6 22.7570 -5.2498 1.0434 H 1 noname 0.0293 40 H7 25.6488 -7.1067 -0.9974 H 1 noname 0.0283 41 H8 24.3828 -8.3347 -1.1894 H 1 noname 0.0283 42 H9 25.7668 -5.7538 1.1804 H 1 noname 0.0283 43 H10 24.5879 -6.0828 2.4663 H 1 noname 0.0283 44 H11 23.4318 -7.7166 1.0314 H 1 noname 0.0468 45 H12 26.0877 -7.9836 1.8955 H 1 noname 0.1299 46 H13 26.5495 -12.6923 1.9866 H 1 noname 0.0848 47 H14 22.8566 -12.8963 -0.4842 H 1 noname 0.1312 48 H15 28.1864 -12.0663 3.1156 H 1 noname 0.0645 49 H16 22.5315 -10.4042 -1.6791 H 1 noname 0.0433 50 H17 21.5385 -10.4633 -0.2021 H 1 noname 0.0433 51 H18 28.7063 -7.3034 3.5867 H 1 noname 0.0842 52 H19 30.0234 -11.2063 4.3696 H 1 noname 0.0627 53 H20 20.4585 -12.5472 -1.0160 H 1 noname 0.0279 54 H21 21.4455 -12.4812 -2.4940 H 1 noname 0.0279 55 H22 20.4285 -10.2871 -3.0730 H 1 noname 0.0264 56 H23 19.4425 -10.3541 -1.5960 H 1 noname 0.0264 57 H24 31.6001 -9.0013 4.4078 H 1 noname 0.0481 58 H25 30.6952 -7.5553 4.8627 H 1 noname 0.0481 59 H26 18.3524 -12.4310 -2.4180 H 1 noname 0.0230 60 H27 19.3364 -12.3590 -3.8989 H 1 noname 0.0230 61 H28 18.1375 -11.0891 -3.5639 H 1 noname 0.0230 62 H29 28.5981 -8.6851 6.5998 H 1 noname 0.0444 63 H30 29.7071 -7.3732 7.0488 H 1 noname 0.0444 64 H31 32.1371 -7.7522 6.9337 H 1 noname 0.0444 65 H32 32.7440 -9.3331 6.3958 H 1 noname 0.0444 66 H33 28.7581 -8.4551 9.0418 H 1 noname 0.0443 67 H34 29.3591 -10.0370 8.4998 H 1 noname 0.0443 68 H35 31.7910 -10.4191 8.3817 H 1 noname 0.0443 69 H36 32.8950 -9.1052 8.8437 H 1 noname 0.0443 70 H37 31.7979 -8.9450 11.0038 H 1 noname 0.0394 71 H38 30.0510 -8.6620 11.0878 H 1 noname 0.0394 72 H39 30.6679 -10.2419 10.5558 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 34 1 3 2 3 1 4 2 4 1 5 2 35 1 6 3 5 1 7 3 36 1 8 3 37 1 9 4 6 1 10 4 38 1 11 4 39 1 12 5 7 1 13 5 40 1 14 5 41 1 15 6 7 1 16 6 42 1 17 6 43 1 18 7 8 1 19 7 44 1 20 8 9 1 21 8 45 1 22 9 10 2 23 9 11 1 24 10 12 1 25 11 13 1 26 11 14 2 27 12 15 2 28 12 16 1 29 13 17 2 30 13 18 1 31 14 15 1 32 14 46 1 33 16 19 1 34 16 47 1 35 17 20 1 36 18 21 2 37 18 48 1 38 19 22 1 39 19 49 1 40 19 50 1 41 20 23 2 42 20 51 1 43 21 23 1 44 21 52 1 45 22 24 1 46 22 53 1 47 22 54 1 48 23 25 1 49 24 26 1 50 24 55 1 51 24 56 1 52 25 27 1 53 25 57 1 54 25 58 1 55 26 59 1 56 26 60 1 57 26 61 1 58 27 28 1 59 27 29 1 60 28 30 1 61 28 62 1 62 28 63 1 63 29 31 1 64 29 64 1 65 29 65 1 66 30 32 1 67 30 66 1 68 30 67 1 69 31 32 1 70 31 68 1 71 31 69 1 72 32 33 1 73 33 70 1 74 33 71 1 75 33 72 1 @SUBSTRUCTURE 1 noname 1