@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444054 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 20.1513 -10.1310 1.5196 O.3 1 noname -0.3930 2 C1 21.2052 -10.9870 1.9367 C.3 1 noname 0.0542 3 C2 22.4672 -10.6729 1.1207 C.3 1 noname -0.0255 4 C3 20.7882 -12.4500 1.7287 C.3 1 noname -0.0255 5 C4 23.6102 -11.6209 1.5168 C.3 1 noname -0.0349 6 C5 21.9332 -13.3960 2.1238 C.3 1 noname -0.0349 7 C6 23.1991 -13.0879 1.2998 C.3 1 noname 0.0129 8 N1 24.2881 -13.9139 1.6968 N.3 1 noname -0.0977 9 C7 24.3821 -15.2428 1.4379 C.2 1 noname 0.0572 10 N2 23.3640 -15.7938 0.7319 N.2 1 noname -0.2437 11 C8 25.4790 -16.0428 1.8569 C.2 1 noname -0.0152 12 C9 23.3270 -17.0988 0.3950 C.2 1 noname 0.0849 13 C10 26.5930 -15.5368 2.6080 C.2 1 noname 0.0186 14 C11 25.3960 -17.4048 1.4780 C.2 1 noname 0.0279 15 N3 24.3489 -17.8907 0.7740 N.2 1 noname -0.2671 16 N4 22.3029 -17.6218 -0.3029 N.3 1 noname -0.0694 17 N5 26.6329 -14.2197 2.9560 N.2 1 noname -0.2427 18 C12 27.6900 -16.3297 3.0290 C.2 1 noname -0.0145 19 C13 21.1949 -16.8477 -0.7309 C.3 1 noname 0.0000 20 C14 27.6239 -13.6246 3.6631 C.2 1 noname 0.0003 21 C15 28.7399 -15.7557 3.7650 C.2 1 noname -0.0379 22 C16 20.2078 -17.7387 -1.4928 C.3 1 noname -0.0522 23 C17 28.7138 -14.3926 4.0891 C.2 1 noname -0.0291 24 H1 19.3092 -10.2590 2.0057 H 1 noname 0.2104 25 H2 21.4052 -10.8130 2.9957 H 1 noname 0.0600 26 H3 22.7722 -9.6429 1.3098 H 1 noname 0.0293 27 H4 22.2522 -10.7899 0.0578 H 1 noname 0.0293 28 H5 19.9141 -12.6679 2.3438 H 1 noname 0.0293 29 H6 20.5331 -12.6109 0.6797 H 1 noname 0.0293 30 H7 23.8641 -11.4609 2.5658 H 1 noname 0.0283 31 H8 24.4841 -11.3969 0.9038 H 1 noname 0.0283 32 H9 22.1501 -13.2739 3.1858 H 1 noname 0.0283 33 H10 21.6131 -14.4219 1.9468 H 1 noname 0.0283 34 H11 22.9911 -13.2358 0.2378 H 1 noname 0.0468 35 H12 25.0180 -13.4858 2.1639 H 1 noname 0.1299 36 H13 26.1289 -18.0657 1.7271 H 1 noname 0.0848 37 H14 22.3279 -18.5667 -0.5189 H 1 noname 0.1311 38 H15 27.7439 -17.3227 2.8130 H 1 noname 0.0645 39 H16 20.6889 -16.4127 0.1331 H 1 noname 0.0430 40 H17 21.5339 -16.0456 -1.3898 H 1 noname 0.0430 41 H18 27.5749 -12.6296 3.8811 H 1 noname 0.0839 42 H19 29.5249 -16.3336 4.0651 H 1 noname 0.0623 43 H20 19.3558 -17.1396 -1.8158 H 1 noname 0.0243 44 H21 20.6968 -18.1676 -2.3668 H 1 noname 0.0243 45 H22 19.8568 -18.5396 -0.8418 H 1 noname 0.0243 46 H23 29.4728 -13.9686 4.6232 H 1 noname 0.0638 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 2 4 1 5 2 25 1 6 3 5 1 7 3 26 1 8 3 27 1 9 4 6 1 10 4 28 1 11 4 29 1 12 5 7 1 13 5 30 1 14 5 31 1 15 6 7 1 16 6 32 1 17 6 33 1 18 7 8 1 19 7 34 1 20 8 9 1 21 8 35 1 22 9 10 2 23 9 11 1 24 10 12 1 25 11 13 1 26 11 14 2 27 12 15 2 28 12 16 1 29 13 17 2 30 13 18 1 31 14 15 1 32 14 36 1 33 16 19 1 34 16 37 1 35 17 20 1 36 18 21 2 37 18 38 1 38 19 22 1 39 19 39 1 40 19 40 1 41 20 23 2 42 20 41 1 43 21 23 1 44 21 42 1 45 22 43 1 46 22 44 1 47 22 45 1 48 23 46 1 @SUBSTRUCTURE 1 noname 1