@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443170 67 69 1 SMALL USER_CHARGES @ATOM 1 S1 15.0331 -31.8852 2.9036 S 1 noname 0.0434 2 O1 13.7791 -32.6330 3.5316 O.2 1 noname -0.1927 3 O2 15.0090 -31.2672 1.4398 O.2 1 noname -0.1927 4 C1 16.3989 -33.0560 3.0166 C.3 1 noname 0.0694 5 C2 15.3570 -30.5352 4.0506 C.3 1 noname 0.0459 6 C3 17.7388 -32.4311 2.6077 C.3 1 noname 0.0123 7 N1 17.7397 -32.0930 1.1699 N.3 1 noname -0.3065 8 C4 18.8366 -31.1871 0.7480 C.3 1 noname 0.0379 9 C5 18.6446 -29.8351 1.3580 C.2 1 noname -0.0432 10 C6 18.7676 -31.0800 -0.7918 C.3 1 noname -0.0429 11 C7 20.2004 -31.8600 1.0400 C.3 1 noname -0.0429 12 C8 17.4586 -29.1111 1.0900 C.2 1 noname -0.0346 13 C9 19.5864 -29.2631 2.2400 C.2 1 noname -0.0463 14 C10 17.1966 -27.8602 1.6890 C.2 1 noname -0.0153 15 C11 19.3344 -28.0271 2.8550 C.2 1 noname -0.0299 16 C12 18.1394 -27.3301 2.5980 C.2 1 noname -0.0125 17 C13 16.0256 -27.1901 1.3841 C.2 1 noname -0.0417 18 N2 17.9364 -26.1622 3.2500 N.3 1 noname -0.1265 19 C14 16.0686 -26.1032 0.5962 C.2 1 noname -0.0645 20 C15 14.7826 -27.6851 1.9511 C.3 1 noname -0.0270 21 C16 17.2684 -26.0672 4.4260 C.2 1 noname 0.1185 22 C17 14.9066 -25.3282 0.2263 C.3 1 noname -0.0293 23 C18 13.5117 -27.0491 1.3562 C.3 1 noname -0.0437 24 O3 16.6984 -27.0580 4.9410 O.2 1 noname -0.2593 25 C19 17.2184 -24.8372 5.0900 C.2 1 noname 0.0167 26 C20 13.6907 -25.5362 1.1523 C.3 1 noname -0.0316 27 N3 17.8133 -23.7022 4.6770 N.2 1 noname -0.1876 28 N4 16.5714 -24.6122 6.2429 N.3 1 noname 0.0350 29 C21 13.9006 -24.8152 2.5002 C.3 1 noname -0.0596 30 C22 12.4297 -24.9602 0.4784 C.3 1 noname -0.0596 31 C23 17.5213 -22.7583 5.5860 C.2 1 noname 0.0621 32 C24 16.7214 -23.3253 6.5700 C.2 1 noname 0.0075 33 C25 16.2004 -22.7272 7.5949 C.1 1 noname 0.0796 34 N5 15.7374 -22.2022 8.5029 N.1 1 noname -0.1742 35 H1 16.1929 -33.9139 2.3777 H 1 noname 0.0476 36 H2 16.4789 -33.3920 4.0486 H 1 noname 0.0476 37 H3 16.2719 -30.0172 3.7687 H 1 noname 0.0426 38 H4 14.5220 -29.8343 4.0266 H 1 noname 0.0426 39 H5 15.4600 -30.9392 5.0575 H 1 noname 0.0426 40 H6 18.5217 -33.1639 2.8028 H 1 noname 0.0441 41 H7 17.9157 -31.5521 3.2268 H 1 noname 0.0441 42 H8 16.8618 -31.6060 0.9659 H 1 noname 0.1231 43 H9 18.9325 -32.0629 -1.2357 H 1 noname 0.0252 44 H10 19.5415 -30.3990 -1.1477 H 1 noname 0.0252 45 H11 17.7936 -30.7170 -1.1167 H 1 noname 0.0252 46 H12 21.0093 -31.2520 0.6341 H 1 noname 0.0252 47 H13 20.2344 -32.8418 0.5621 H 1 noname 0.0252 48 H14 20.3574 -31.9929 2.1100 H 1 noname 0.0252 49 H15 16.7666 -29.5090 0.4542 H 1 noname 0.0633 50 H16 20.4504 -29.7530 2.4590 H 1 noname 0.0626 51 H17 20.0163 -27.6381 3.5070 H 1 noname 0.0639 52 H18 18.3354 -25.3562 2.8851 H 1 noname 0.1375 53 H19 16.9384 -25.8052 0.2213 H 1 noname 0.0579 54 H20 14.7946 -27.4980 3.0251 H 1 noname 0.0316 55 H21 14.7086 -28.7619 1.7941 H 1 noname 0.0316 56 H22 15.1726 -24.2703 0.2313 H 1 noname 0.0315 57 H23 14.6346 -25.6071 -0.7915 H 1 noname 0.0315 58 H24 12.6687 -27.2370 2.0222 H 1 noname 0.0275 59 H25 13.3047 -27.5140 0.3923 H 1 noname 0.0275 60 H26 16.0684 -25.2721 6.7469 H 1 noname 0.1552 61 H27 13.0496 -25.0031 3.1562 H 1 noname 0.0236 62 H28 13.9915 -23.7412 2.3343 H 1 noname 0.0236 63 H29 14.8075 -25.1711 2.9862 H 1 noname 0.0236 64 H30 12.5597 -23.8922 0.2964 H 1 noname 0.0236 65 H31 11.5617 -25.1071 1.1234 H 1 noname 0.0236 66 H32 12.2507 -25.4611 -0.4734 H 1 noname 0.0236 67 H33 17.8282 -21.7853 5.5470 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 35 1 7 4 36 1 8 5 37 1 9 5 38 1 10 5 39 1 11 6 7 1 12 6 40 1 13 6 41 1 14 7 8 1 15 7 42 1 16 8 9 1 17 8 10 1 18 8 11 1 19 9 12 2 20 9 13 1 21 10 43 1 22 10 44 1 23 10 45 1 24 11 46 1 25 11 47 1 26 11 48 1 27 12 14 1 28 12 49 1 29 13 15 2 30 13 50 1 31 14 16 2 32 14 17 1 33 15 16 1 34 15 51 1 35 16 18 1 36 17 19 2 37 17 20 1 38 18 21 1 39 18 52 1 40 19 22 1 41 19 53 1 42 20 23 1 43 20 54 1 44 20 55 1 45 21 24 2 46 21 25 1 47 22 26 1 48 22 56 1 49 22 57 1 50 23 26 1 51 23 58 1 52 23 59 1 53 25 27 2 54 25 28 1 55 26 29 1 56 26 30 1 57 27 31 1 58 28 32 1 59 28 60 1 60 29 61 1 61 29 62 1 62 29 63 1 63 30 64 1 64 30 65 1 65 30 66 1 66 31 32 2 67 31 67 1 68 32 33 1 69 33 34 3 @SUBSTRUCTURE 1 noname 1