@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446162 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 8.5150 -4.4287 4.5174 O.2 1 noname -0.2922 2 C1 7.4500 -4.7606 3.9534 C.2 1 noname 0.0279 3 N1 6.6120 -5.5116 4.6805 N.3 1 noname -0.0838 4 C2 7.2000 -4.3966 2.6115 C.2 1 noname 0.0324 5 C3 8.1159 -3.7805 1.7625 C.2 1 noname 0.0003 6 C4 6.0689 -4.6015 1.8115 C.2 1 noname 0.0551 7 N2 7.5559 -3.6745 0.5455 N.3 1 noname -0.0141 8 N3 9.3579 -3.3824 2.0925 N.3 1 noname -0.1243 9 N4 6.3559 -4.1604 0.5735 N.2 1 noname -0.3384 10 C5 4.7959 -5.1184 2.1376 C.2 1 noname -0.0221 11 C6 8.1568 -3.1194 -0.6213 C.3 1 noname -0.0130 12 C7 4.0998 -4.6914 3.2886 C.2 1 noname -0.0141 13 C8 4.1698 -6.0304 1.2626 C.2 1 noname -0.0231 14 C9 8.2368 -4.1774 -1.7353 C.3 1 noname -0.0196 15 C10 7.3388 -1.9164 -1.1203 C.3 1 noname -0.0196 16 C11 2.8178 -5.1954 3.5886 C.2 1 noname -0.0315 17 C12 2.8928 -6.5414 1.5487 C.2 1 noname -0.0372 18 C13 8.8178 -3.5524 -3.0123 C.3 1 noname -0.0003 19 C14 7.9517 -1.3664 -2.4163 C.3 1 noname -0.0003 20 C15 2.2098 -6.1343 2.7117 C.2 1 noname -0.0280 21 C16 2.1288 -4.7753 4.7447 C.2 1 noname -0.0464 22 N5 7.9827 -2.4173 -3.4522 N.3 1 noname -0.3061 23 C17 0.9287 -6.6413 3.0127 C.2 1 noname -0.0454 24 C18 0.8527 -5.2863 5.0327 C.2 1 noname -0.0569 25 C19 8.5197 -1.8623 -4.7072 C.3 1 noname -0.0133 26 C20 0.2537 -6.2182 4.1697 C.2 1 noname -0.0568 27 H1 5.7909 -5.8495 4.2955 H 1 noname 0.1274 28 H2 6.8459 -5.7365 5.5935 H 1 noname 0.1274 29 H3 9.6778 -3.5114 3.0016 H 1 noname 0.1256 30 H4 9.9308 -2.9694 1.4296 H 1 noname 0.1256 31 H5 9.1698 -2.7764 -0.4023 H 1 noname 0.0528 32 H6 4.5268 -4.0024 3.9126 H 1 noname 0.0636 33 H7 4.6438 -6.3344 0.4097 H 1 noname 0.0629 34 H8 7.2387 -4.5634 -1.9483 H 1 noname 0.0299 35 H9 8.8757 -4.9993 -1.4103 H 1 noname 0.0299 36 H10 6.3108 -2.2254 -1.3143 H 1 noname 0.0299 37 H11 7.3397 -1.1354 -0.3593 H 1 noname 0.0299 38 H12 2.4658 -7.2073 0.9037 H 1 noname 0.0629 39 H13 9.8397 -3.2193 -2.8192 H 1 noname 0.0431 40 H14 8.8367 -4.3153 -3.7922 H 1 noname 0.0431 41 H15 7.3397 -0.5313 -2.7602 H 1 noname 0.0431 42 H16 8.9617 -1.0033 -2.2132 H 1 noname 0.0431 43 H17 2.5517 -4.0983 5.3827 H 1 noname 0.0629 44 H18 0.4797 -7.3182 2.3927 H 1 noname 0.0629 45 H19 0.3577 -4.9782 5.8708 H 1 noname 0.0622 46 H20 7.8906 -1.0363 -5.0421 H 1 noname 0.0394 47 H21 9.5386 -1.4993 -4.5591 H 1 noname 0.0394 48 H22 8.5216 -2.6323 -5.4781 H 1 noname 0.0394 49 H23 -0.6732 -6.5872 4.3828 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 27 1 5 3 28 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 29 1 15 8 30 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 15 1 20 11 31 1 21 12 16 1 22 12 32 1 23 13 17 2 24 13 33 1 25 14 18 1 26 14 34 1 27 14 35 1 28 15 19 1 29 15 36 1 30 15 37 1 31 16 20 1 32 16 21 2 33 17 20 1 34 17 38 1 35 18 22 1 36 18 39 1 37 18 40 1 38 19 22 1 39 19 41 1 40 19 42 1 41 20 23 2 42 21 24 1 43 21 43 1 44 22 25 1 45 23 26 1 46 23 44 1 47 24 26 2 48 24 45 1 49 25 46 1 50 25 47 1 51 25 48 1 52 26 49 1 @SUBSTRUCTURE 1 noname 1