@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443122 66 69 1 SMALL USER_CHARGES @ATOM 1 S1 31.8812 -10.3091 5.3264 S 1 noname -0.0594 2 O1 31.7102 -11.1261 6.6805 O.2 1 noname -0.1922 3 O2 32.7822 -9.0050 5.1894 O.2 1 noname -0.1922 4 N1 32.2942 -11.4111 4.1194 N.3 1 noname 0.0132 5 C1 30.1971 -9.7970 4.9514 C.3 1 noname 0.0756 6 C2 32.9852 -10.9940 2.9534 C.3 1 noname 0.0398 7 C3 31.9592 -12.7861 4.2464 C.3 1 noname 0.0398 8 C4 30.1861 -8.7579 3.8164 C.3 1 noname -0.0101 9 C5 32.2071 -11.4580 1.7124 C.3 1 noname 0.0609 10 C6 31.1881 -13.2351 2.9974 C.3 1 noname 0.0609 11 C7 28.8130 -8.4439 3.3804 C.2 1 noname -0.0512 12 O3 31.9110 -12.8500 1.8275 O.3 1 noname -0.3785 13 C8 28.0679 -9.3968 2.6595 C.2 1 noname -0.0398 14 C9 28.2399 -7.1887 3.6605 C.2 1 noname -0.0515 15 C10 26.7488 -9.1228 2.2395 C.2 1 noname -0.0168 16 C11 26.9278 -6.9037 3.2505 C.2 1 noname -0.0314 17 C12 26.1717 -7.8677 2.5556 C.2 1 noname -0.0129 18 C13 26.0567 -10.0998 1.5475 C.2 1 noname -0.0419 19 N2 24.8966 -7.5596 2.2216 N.3 1 noname -0.1265 20 C14 26.2527 -10.2347 0.2256 C.2 1 noname -0.0645 21 C15 25.1586 -10.9697 2.2906 C.3 1 noname -0.0270 22 C16 23.8465 -7.7466 3.0607 C.2 1 noname 0.1185 23 C17 25.6056 -11.2377 -0.5863 C.3 1 noname -0.0293 24 C18 24.6626 -12.1937 1.5026 C.3 1 noname -0.0437 25 O4 23.9945 -8.2776 4.1878 O.2 1 noname -0.2593 26 C19 22.5634 -7.3555 2.6698 C.2 1 noname 0.0167 27 C20 24.3275 -11.8227 0.0476 C.3 1 noname -0.0316 28 N3 22.2394 -6.7565 1.5078 N.2 1 noname -0.1876 29 N4 21.4613 -7.5265 3.4139 N.3 1 noname 0.0350 30 C21 23.1714 -10.8046 -0.0152 C.3 1 noname -0.0596 31 C22 23.9044 -13.0877 -0.7223 C.3 1 noname -0.0596 32 C23 20.9103 -6.5584 1.5348 C.2 1 noname 0.0621 33 C24 20.4132 -7.0504 2.7359 C.2 1 noname 0.0075 34 C25 19.1811 -7.0604 3.1330 C.1 1 noname 0.0796 35 N5 18.0901 -7.0713 3.4900 N.1 1 noname -0.1742 36 H1 29.7671 -9.3540 5.8505 H 1 noname 0.0481 37 H2 29.6181 -10.6790 4.6755 H 1 noname 0.0481 38 H3 33.9751 -11.4510 2.9465 H 1 noname 0.0469 39 H4 33.0941 -9.9100 2.9324 H 1 noname 0.0469 40 H5 32.8782 -13.3681 4.3285 H 1 noname 0.0469 41 H6 31.3471 -12.9611 5.1305 H 1 noname 0.0469 42 H7 30.7581 -9.1419 2.9725 H 1 noname 0.0329 43 H8 30.6850 -7.8568 4.1775 H 1 noname 0.0329 44 H9 31.2760 -10.8959 1.6295 H 1 noname 0.0580 45 H10 32.8091 -11.2849 0.8205 H 1 noname 0.0580 46 H11 30.2020 -12.7680 2.9885 H 1 noname 0.0580 47 H12 31.0691 -14.3191 3.0135 H 1 noname 0.0580 48 H13 28.4898 -10.3008 2.4435 H 1 noname 0.0632 49 H14 28.7719 -6.4827 4.1686 H 1 noname 0.0626 50 H15 26.5207 -5.9936 3.4716 H 1 noname 0.0639 51 H16 24.7236 -7.1625 1.3517 H 1 noname 0.1375 52 H17 26.8946 -9.6337 -0.2353 H 1 noname 0.0579 53 H18 24.2895 -10.3947 2.6077 H 1 noname 0.0316 54 H19 25.6626 -11.3427 3.1837 H 1 noname 0.0316 55 H20 25.3536 -10.8006 -1.5533 H 1 noname 0.0315 56 H21 26.3256 -12.0397 -0.7503 H 1 noname 0.0315 57 H22 23.7815 -12.6047 1.9977 H 1 noname 0.0275 58 H23 25.4485 -12.9497 1.5047 H 1 noname 0.0275 59 H24 21.4363 -7.9384 4.2910 H 1 noname 0.1552 60 H25 22.2844 -11.2205 0.4648 H 1 noname 0.0236 61 H26 22.9374 -10.5775 -1.0562 H 1 noname 0.0236 62 H27 23.4514 -9.8815 0.4917 H 1 noname 0.0236 63 H28 23.7174 -12.8406 -1.7683 H 1 noname 0.0236 64 H29 22.9934 -13.5017 -0.2872 H 1 noname 0.0236 65 H30 24.6964 -13.8366 -0.6692 H 1 noname 0.0236 66 H31 20.3602 -6.1193 0.7958 H 1 noname 0.0868 @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 1 8 5 36 1 9 5 37 1 10 6 9 1 11 6 38 1 12 6 39 1 13 7 10 1 14 7 40 1 15 7 41 1 16 8 11 1 17 8 42 1 18 8 43 1 19 9 12 1 20 9 44 1 21 9 45 1 22 10 12 1 23 10 46 1 24 10 47 1 25 11 13 2 26 11 14 1 27 13 15 1 28 13 48 1 29 14 16 2 30 14 49 1 31 15 17 2 32 15 18 1 33 16 17 1 34 16 50 1 35 17 19 1 36 18 20 2 37 18 21 1 38 19 22 1 39 19 51 1 40 20 23 1 41 20 52 1 42 21 24 1 43 21 53 1 44 21 54 1 45 22 25 2 46 22 26 1 47 23 27 1 48 23 55 1 49 23 56 1 50 24 27 1 51 24 57 1 52 24 58 1 53 26 28 2 54 26 29 1 55 27 30 1 56 27 31 1 57 28 32 1 58 29 33 1 59 29 59 1 60 30 60 1 61 30 61 1 62 30 62 1 63 31 63 1 64 31 64 1 65 31 65 1 66 32 33 2 67 32 66 1 68 33 34 1 69 34 35 3 @SUBSTRUCTURE 1 noname 1