@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446165 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 5.9991 -7.2373 3.6141 O.2 1 noname -0.2922 2 C1 5.5681 -6.1454 3.1822 C.2 1 noname 0.0279 3 N1 4.4191 -5.7164 3.7192 N.3 1 noname -0.0838 4 C2 6.2480 -5.4594 2.1523 C.2 1 noname 0.0322 5 C3 7.3359 -5.9563 1.4394 C.2 1 noname -0.0004 6 C4 5.9900 -4.2144 1.5664 C.2 1 noname 0.0549 7 N2 7.6508 -5.0673 0.4805 N.3 1 noname -0.0151 8 N3 7.9458 -7.1372 1.6424 N.3 1 noname -0.1245 9 N4 6.8639 -4.0454 0.5585 N.2 1 noname -0.3391 10 C5 5.0490 -3.2155 1.8994 C.2 1 noname -0.0221 11 C6 8.6967 -5.1873 -0.4793 C.3 1 noname -0.0186 12 C7 4.8560 -2.7954 3.2333 C.2 1 noname -0.0142 13 C8 4.3370 -2.5645 0.8705 C.2 1 noname -0.0231 14 C9 8.1787 -5.3802 -1.9231 C.3 1 noname -0.0204 15 C10 3.9400 -1.7684 3.5424 C.2 1 noname -0.0315 16 C11 3.4210 -1.5415 1.1645 C.2 1 noname -0.0372 17 C12 9.3916 -5.6182 -2.8420 C.3 1 noname -0.0586 18 C13 7.2508 -6.6061 -2.0021 C.3 1 noname -0.0586 19 C14 7.4247 -4.1343 -2.4280 C.3 1 noname -0.0586 20 C15 3.2130 -1.1374 2.4975 C.2 1 noname -0.0280 21 C16 3.7409 -1.3564 4.8763 C.2 1 noname -0.0464 22 C17 2.2980 -0.1094 2.8055 C.2 1 noname -0.0454 23 C18 2.8279 -0.3304 5.1714 C.2 1 noname -0.0569 24 C19 2.1080 0.2915 4.1384 C.2 1 noname -0.0568 25 H1 3.9961 -4.9064 3.4013 H 1 noname 0.1274 26 H2 3.9971 -6.2393 4.4182 H 1 noname 0.1274 27 H3 7.6378 -7.7211 2.3554 H 1 noname 0.1256 28 H4 8.6897 -7.4051 1.0815 H 1 noname 0.1256 29 H5 9.3346 -6.0372 -0.2293 H 1 noname 0.0496 30 H6 9.3107 -4.2873 -0.4342 H 1 noname 0.0496 31 H7 5.3929 -3.2333 3.9844 H 1 noname 0.0636 32 H8 4.4770 -2.8354 -0.1043 H 1 noname 0.0629 33 H9 2.9120 -1.0925 0.4006 H 1 noname 0.0629 34 H10 9.0576 -5.7571 -3.8709 H 1 noname 0.0236 35 H11 10.0625 -4.7592 -2.7990 H 1 noname 0.0236 36 H12 9.9315 -6.5091 -2.5220 H 1 noname 0.0236 37 H13 6.9457 -6.7750 -3.0350 H 1 noname 0.0236 38 H14 7.7717 -7.4900 -1.6341 H 1 noname 0.0236 39 H15 6.3598 -6.4401 -1.3941 H 1 noname 0.0236 40 H16 7.1997 -4.2432 -3.4889 H 1 noname 0.0236 41 H17 6.4878 -4.0122 -1.8860 H 1 noname 0.0236 42 H18 8.0406 -3.2453 -2.2840 H 1 noname 0.0236 43 H19 4.2579 -1.7983 5.6383 H 1 noname 0.0629 44 H20 1.7690 0.3535 2.0646 H 1 noname 0.0629 45 H21 2.6879 -0.0354 6.1383 H 1 noname 0.0622 46 H22 1.4460 1.0364 4.3565 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 25 1 5 3 26 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 9 1 14 8 27 1 15 8 28 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 29 1 20 11 30 1 21 12 15 1 22 12 31 1 23 13 16 2 24 13 32 1 25 14 17 1 26 14 18 1 27 14 19 1 28 15 20 1 29 15 21 2 30 16 20 1 31 16 33 1 32 17 34 1 33 17 35 1 34 17 36 1 35 18 37 1 36 18 38 1 37 18 39 1 38 19 40 1 39 19 41 1 40 19 42 1 41 20 22 2 42 21 23 1 43 21 43 1 44 22 24 1 45 22 44 1 46 23 24 2 47 23 45 1 48 24 46 1 @SUBSTRUCTURE 1 noname 1