@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443128 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 10.8081 -6.2289 5.3499 O.2 1 noname -0.2593 2 C1 11.9851 -5.8008 5.2920 C.2 1 noname 0.1185 3 N1 13.0341 -6.6228 5.0550 N.3 1 noname -0.1265 4 C2 12.2071 -4.4277 5.4210 C.2 1 noname 0.0167 5 C3 12.9131 -7.9528 4.8470 C.2 1 noname -0.0129 6 N2 13.3991 -3.8036 5.3541 N.2 1 noname -0.1876 7 N3 11.2330 -3.5236 5.5971 N.3 1 noname 0.0350 8 C4 12.3700 -8.4768 3.6470 C.2 1 noname -0.0168 9 C5 13.3501 -8.8248 5.8641 C.2 1 noname -0.0314 10 C6 13.1530 -2.4895 5.4841 C.2 1 noname 0.0621 11 C7 11.7840 -2.3065 5.6302 C.2 1 noname 0.0075 12 C8 11.9379 -7.6587 2.6070 C.2 1 noname -0.0419 13 C9 12.2579 -9.8758 3.5080 C.2 1 noname -0.0400 14 C10 13.2230 -10.2138 5.7092 C.2 1 noname -0.0517 15 C11 11.1489 -1.1874 5.7532 C.1 1 noname 0.0796 16 C12 12.8099 -6.8496 1.9810 C.2 1 noname -0.0645 17 C13 10.5318 -7.7016 2.2350 C.3 1 noname -0.0270 18 C14 12.6669 -10.7508 4.5331 C.2 1 noname -0.0515 19 N4 10.5758 -0.1972 5.8642 N.1 1 noname -0.1742 20 C15 12.4588 -5.9695 0.8910 C.3 1 noname -0.0293 21 C16 10.1957 -6.9856 0.9150 C.3 1 noname -0.0437 22 C17 12.4889 -12.2058 4.3732 C.3 1 noname -0.0196 23 C18 10.9517 -5.6534 0.7950 C.3 1 noname -0.0316 24 C19 11.0007 -12.5938 4.4962 C.3 1 noname 0.0250 25 C20 10.5226 -4.6753 1.9071 C.3 1 noname -0.0596 26 C21 10.6436 -5.0114 -0.5719 C.3 1 noname -0.0596 27 C22 10.8327 -14.0488 4.4322 C.2 1 noname 0.0326 28 O2 11.3407 -14.7758 5.3123 O.2 1 noname -0.2984 29 N5 10.1436 -14.6228 3.4372 N.3 1 noname -0.0909 30 H1 13.9201 -6.2287 5.0310 H 1 noname 0.1375 31 H2 10.2858 -3.7276 5.6681 H 1 noname 0.1552 32 H3 13.7561 -8.4537 6.7262 H 1 noname 0.0639 33 H4 13.8580 -1.7504 5.4622 H 1 noname 0.0868 34 H5 11.8729 -10.2718 2.6490 H 1 noname 0.0632 35 H6 13.5310 -10.8338 6.4623 H 1 noname 0.0626 36 H7 13.7659 -6.8565 2.2520 H 1 noname 0.0579 37 H8 10.2007 -8.7356 2.1250 H 1 noname 0.0316 38 H9 9.9457 -7.2476 3.0351 H 1 noname 0.0316 39 H10 13.0098 -5.0324 1.0020 H 1 noname 0.0315 40 H11 12.7838 -6.4495 -0.0339 H 1 noname 0.0315 41 H12 9.1196 -6.8095 0.8640 H 1 noname 0.0275 42 H13 10.4847 -7.6326 0.0840 H 1 noname 0.0275 43 H14 12.8628 -12.5138 3.3942 H 1 noname 0.0321 44 H15 13.0579 -12.7398 5.1393 H 1 noname 0.0321 45 H16 10.6096 -12.2407 5.4523 H 1 noname 0.0364 46 H17 10.4346 -12.1257 3.6892 H 1 noname 0.0364 47 H18 9.4495 -4.4903 1.8442 H 1 noname 0.0236 48 H19 11.0556 -3.7302 1.7992 H 1 noname 0.0236 49 H20 10.7506 -5.0973 2.8822 H 1 noname 0.0236 50 H21 11.2006 -4.0802 -0.6819 H 1 noname 0.0236 51 H22 9.5775 -4.7973 -0.6509 H 1 noname 0.0236 52 H23 10.9286 -5.6923 -1.3729 H 1 noname 0.0236 53 H24 10.0565 -15.5888 3.4103 H 1 noname 0.1271 54 H25 9.7365 -14.0777 2.7462 H 1 noname 0.1271 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 31 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 32 1 17 10 11 2 18 10 33 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 34 1 24 14 18 1 25 14 35 1 26 15 19 3 27 16 20 1 28 16 36 1 29 17 21 1 30 17 37 1 31 17 38 1 32 18 22 1 33 20 23 1 34 20 39 1 35 20 40 1 36 21 23 1 37 21 41 1 38 21 42 1 39 22 24 1 40 22 43 1 41 22 44 1 42 23 25 1 43 23 26 1 44 24 27 1 45 24 45 1 46 24 46 1 47 25 47 1 48 25 48 1 49 25 49 1 50 26 50 1 51 26 51 1 52 26 52 1 53 27 28 2 54 27 29 1 55 29 53 1 56 29 54 1 @SUBSTRUCTURE 1 noname 1