@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444272 76 79 1 SMALL USER_CHARGES @ATOM 1 S1 27.5069 -10.2446 4.4733 S 1 noname -0.1151 2 O1 27.4069 -10.5305 6.0343 O.2 1 noname -0.1974 3 O2 28.0299 -8.8686 3.8704 O.2 1 noname -0.1974 4 N1 28.4698 -11.4344 3.7604 N.3 1 noname 0.0109 5 C1 25.9010 -10.5085 3.8654 C.2 1 noname 0.0183 6 C2 28.6728 -11.4364 2.3556 C.3 1 noname 0.0401 7 C3 29.1398 -12.4193 4.5324 C.3 1 noname 0.0401 8 C4 25.1060 -9.4255 3.4535 C.2 1 noname 0.0207 9 C5 25.3850 -11.8124 3.7875 C.2 1 noname 0.0207 10 C6 30.1806 -11.3653 2.0717 C.3 1 noname 0.0609 11 C7 30.6446 -12.3433 4.2325 C.3 1 noname 0.0609 12 C8 23.8060 -9.6455 2.9655 C.2 1 noname -0.0112 13 C9 24.0870 -12.0303 3.2956 C.2 1 noname -0.0112 14 O3 30.8535 -12.3792 2.8196 O.3 1 noname -0.3785 15 C10 23.2770 -10.9543 2.8796 C.2 1 noname 0.0077 16 N2 22.0350 -11.2963 2.4267 N.3 1 noname -0.1330 17 C11 21.0130 -10.5073 1.9818 C.2 1 noname 0.0958 18 O4 21.1399 -9.2623 1.9558 O.2 1 noname -0.2732 19 C12 19.7910 -11.0912 1.5469 C.2 1 noname 0.0015 20 C13 18.6770 -10.3362 1.1039 C.2 1 noname 0.0799 21 C14 19.6130 -12.4920 1.5449 C.2 1 noname 0.0521 22 N3 17.5541 -10.9711 0.6960 N.2 1 noname -0.2371 23 N4 18.6600 -8.9802 1.0940 N.3 1 noname -0.0930 24 N5 18.4560 -13.0600 1.1320 N.2 1 noname -0.2602 25 C15 17.4190 -12.3120 0.6991 C.2 1 noname 0.0983 26 C16 17.5150 -8.2022 0.7641 C.3 1 noname 0.0129 27 N6 16.2841 -12.9019 0.2731 N.3 1 noname -0.0670 28 C17 17.1820 -8.2602 -0.7407 C.3 1 noname -0.0349 29 C18 17.7829 -6.7432 1.1711 C.3 1 noname -0.0349 30 C19 15.1931 -12.1809 -0.2857 C.3 1 noname 0.0029 31 C20 15.9490 -7.3952 -1.0436 C.3 1 noname -0.0255 32 C21 16.5540 -5.8702 0.8732 C.3 1 noname -0.0255 33 C22 14.4781 -11.2809 0.7402 C.3 1 noname -0.0402 34 C23 16.1939 -5.9392 -0.6186 C.3 1 noname 0.0542 35 C24 13.4301 -10.4059 0.0363 C.3 1 noname -0.0523 36 O5 15.0170 -5.1792 -0.8536 O.3 1 noname -0.3930 37 C25 12.8320 -9.3899 1.0193 C.3 1 noname -0.0561 38 C26 11.8281 -8.4780 0.3034 C.3 1 noname -0.0654 39 H1 28.2688 -12.3573 1.9356 H 1 noname 0.0469 40 H2 28.1718 -10.5834 1.8957 H 1 noname 0.0469 41 H3 28.9747 -12.2643 5.5974 H 1 noname 0.0469 42 H4 28.7677 -13.4063 4.2545 H 1 noname 0.0469 43 H5 25.4729 -8.4755 3.5096 H 1 noname 0.0639 44 H6 25.9549 -12.6043 4.0875 H 1 noname 0.0639 45 H7 30.5606 -10.3843 2.3607 H 1 noname 0.0580 46 H8 30.3596 -11.5193 1.0068 H 1 noname 0.0580 47 H9 31.0506 -11.4153 4.6375 H 1 noname 0.0580 48 H10 31.1526 -13.1882 4.6975 H 1 noname 0.0580 49 H11 23.2600 -8.8365 2.6756 H 1 noname 0.0639 50 H12 23.7319 -12.9862 3.2436 H 1 noname 0.0639 51 H13 21.8530 -12.2472 2.4287 H 1 noname 0.1374 52 H14 20.3609 -13.1120 1.8559 H 1 noname 0.0849 53 H15 19.4539 -8.5122 1.3960 H 1 noname 0.1299 54 H16 16.6560 -8.5622 1.3351 H 1 noname 0.0468 55 H17 16.2360 -13.8698 0.2992 H 1 noname 0.1312 56 H18 18.0329 -7.8951 -1.3176 H 1 noname 0.0283 57 H19 16.9669 -9.2851 -1.0396 H 1 noname 0.0283 58 H20 18.6419 -6.3592 0.6202 H 1 noname 0.0283 59 H21 17.9979 -6.6992 2.2391 H 1 noname 0.0283 60 H22 15.5550 -11.5699 -1.1156 H 1 noname 0.0433 61 H23 14.4710 -12.8988 -0.6766 H 1 noname 0.0433 62 H24 15.7400 -7.4281 -2.1125 H 1 noname 0.0293 63 H25 15.0890 -7.7901 -0.5016 H 1 noname 0.0293 64 H26 16.7729 -4.8372 1.1452 H 1 noname 0.0293 65 H27 15.7090 -6.2222 1.4672 H 1 noname 0.0293 66 H28 13.9910 -11.9028 1.4922 H 1 noname 0.0279 67 H29 15.1970 -10.6289 1.2332 H 1 noname 0.0279 68 H30 17.0108 -5.5231 -1.2085 H 1 noname 0.0600 69 H31 13.9060 -9.8679 -0.7855 H 1 noname 0.0267 70 H32 12.6371 -11.0398 -0.3636 H 1 noname 0.0267 71 H33 15.0949 -4.2312 -0.6166 H 1 noname 0.2104 72 H34 12.3250 -9.9199 1.8263 H 1 noname 0.0264 73 H35 13.6299 -8.7759 1.4393 H 1 noname 0.0264 74 H36 11.4081 -7.7700 1.0184 H 1 noname 0.0230 75 H37 12.3320 -7.9289 -0.4925 H 1 noname 0.0230 76 H38 11.0231 -9.0779 -0.1225 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 39 1 11 6 40 1 12 7 11 1 13 7 41 1 14 7 42 1 15 8 12 1 16 8 43 1 17 9 13 2 18 9 44 1 19 10 14 1 20 10 45 1 21 10 46 1 22 11 14 1 23 11 47 1 24 11 48 1 25 12 15 2 26 12 49 1 27 13 15 1 28 13 50 1 29 15 16 1 30 16 17 1 31 16 51 1 32 17 18 2 33 17 19 1 34 19 20 2 35 19 21 1 36 20 22 1 37 20 23 1 38 21 24 2 39 21 52 1 40 22 25 2 41 23 26 1 42 23 53 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 29 1 47 26 54 1 48 27 30 1 49 27 55 1 50 28 31 1 51 28 56 1 52 28 57 1 53 29 32 1 54 29 58 1 55 29 59 1 56 30 33 1 57 30 60 1 58 30 61 1 59 31 34 1 60 31 62 1 61 31 63 1 62 32 34 1 63 32 64 1 64 32 65 1 65 33 35 1 66 33 66 1 67 33 67 1 68 34 36 1 69 34 68 1 70 35 37 1 71 35 69 1 72 35 70 1 73 36 71 1 74 37 38 1 75 37 72 1 76 37 73 1 77 38 74 1 78 38 75 1 79 38 76 1 @SUBSTRUCTURE 1 noname 1