@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443150 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 14.6024 -16.0973 0.3480 O.2 1 noname -0.2977 2 C1 14.6434 -15.9153 -0.8879 C.2 1 noname 0.0071 3 N1 15.1483 -16.9262 -1.6158 N.3 1 noname -0.0883 4 C2 14.1683 -14.7252 -1.4838 C.2 1 noname -0.0096 5 C3 13.6543 -13.6812 -0.6898 C.2 1 noname -0.0023 6 C4 14.1823 -14.5622 -2.8838 C.2 1 noname -0.0137 7 C5 13.1233 -12.5101 -1.2727 C.2 1 noname -0.0039 8 C6 13.6363 -13.4221 -3.4697 C.2 1 noname -0.0185 9 C7 13.0602 -12.4021 -2.6827 C.2 1 noname 0.0017 10 C8 12.5682 -11.5541 -0.4437 C.2 1 noname -0.0403 11 N2 12.4642 -11.3160 -3.2716 N.3 1 noname -0.1238 12 C9 13.2532 -10.4280 -0.1787 C.2 1 noname -0.0644 13 C10 11.2432 -11.8090 0.0892 C.3 1 noname -0.0270 14 C11 11.8101 -11.3390 -4.4696 C.2 1 noname 0.1186 15 C12 12.7591 -9.3760 0.6743 C.3 1 noname -0.0293 16 C13 10.8131 -10.8420 1.2053 C.3 1 noname -0.0437 17 O2 11.5251 -12.4240 -5.0315 O.2 1 noname -0.2593 18 C14 11.3761 -10.1810 -5.1205 C.2 1 noname 0.0167 19 C15 11.2291 -9.3979 0.8773 C.3 1 noname -0.0316 20 N3 11.6980 -8.9129 -4.8035 N.2 1 noname -0.1876 21 N4 10.6071 -10.2049 -6.2225 N.3 1 noname 0.0350 22 C16 10.8530 -8.4859 2.0604 C.3 1 noname -0.0596 23 C17 10.4960 -8.8729 -0.3745 C.3 1 noname -0.0596 24 C18 11.1220 -8.1419 -5.7404 C.2 1 noname 0.0621 25 C19 10.4200 -8.9479 -6.6284 C.2 1 noname 0.0075 26 C20 9.7260 -8.5919 -7.6554 C.1 1 noname 0.0796 27 N5 9.1039 -8.2858 -8.5734 N.1 1 noname -0.1742 28 H1 15.4523 -17.7362 -1.1728 H 1 noname 0.1274 29 H2 15.2103 -16.8492 -2.5828 H 1 noname 0.1274 30 H3 13.6382 -13.7871 0.3262 H 1 noname 0.0637 31 H4 14.5763 -15.2722 -3.4937 H 1 noname 0.0631 32 H5 13.6392 -13.3351 -4.4827 H 1 noname 0.0639 33 H6 12.4392 -10.4890 -2.7756 H 1 noname 0.1375 34 H7 14.1561 -10.3030 -0.5716 H 1 noname 0.0579 35 H8 11.1871 -12.8210 0.4963 H 1 noname 0.0316 36 H9 10.5271 -11.7360 -0.7316 H 1 noname 0.0316 37 H10 13.2481 -9.4809 1.6453 H 1 noname 0.0315 38 H11 13.0450 -8.4120 0.2503 H 1 noname 0.0315 39 H12 11.2940 -11.1449 2.1364 H 1 noname 0.0275 40 H13 9.7301 -10.8979 1.3364 H 1 noname 0.0275 41 H14 10.2410 -11.0019 -6.6384 H 1 noname 0.1552 42 H15 9.7749 -8.5218 2.2264 H 1 noname 0.0236 43 H16 11.1479 -7.4578 1.8454 H 1 noname 0.0236 44 H17 11.3629 -8.8198 2.9684 H 1 noname 0.0236 45 H18 10.7980 -7.8418 -0.5735 H 1 noname 0.0236 46 H19 9.4170 -8.8988 -0.2065 H 1 noname 0.0236 47 H20 10.7330 -9.4818 -1.2494 H 1 noname 0.0236 48 H21 11.2039 -7.1288 -5.7904 H 1 noname 0.0868 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 28 1 5 3 29 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 30 1 10 6 8 2 11 6 31 1 12 7 9 2 13 7 10 1 14 8 9 1 15 8 32 1 16 9 11 1 17 10 12 2 18 10 13 1 19 11 14 1 20 11 33 1 21 12 15 1 22 12 34 1 23 13 16 1 24 13 35 1 25 13 36 1 26 14 17 2 27 14 18 1 28 15 19 1 29 15 37 1 30 15 38 1 31 16 19 1 32 16 39 1 33 16 40 1 34 18 20 2 35 18 21 1 36 19 22 1 37 19 23 1 38 20 24 1 39 21 25 1 40 21 41 1 41 22 42 1 42 22 43 1 43 22 44 1 44 23 45 1 45 23 46 1 46 23 47 1 47 24 25 2 48 24 48 1 49 25 26 1 50 26 27 3 @SUBSTRUCTURE 1 noname 1