@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444254 71 73 1 SMALL USER_CHARGES @ATOM 1 O1 7.7694 -15.8557 2.8288 O.2 1 noname -0.2920 2 C1 7.6253 -17.0836 2.6289 C.2 1 noname 0.0228 3 N1 8.5302 -17.9225 3.1899 N.3 1 noname -0.0723 4 C2 6.5423 -17.5746 1.8540 C.2 1 noname 0.0004 5 C3 9.6312 -17.4895 3.9779 C.3 1 noname 0.0168 6 C4 5.5703 -16.7405 1.2510 C.2 1 noname 0.0740 7 C5 6.3783 -18.9595 1.6410 C.2 1 noname 0.0459 8 C6 10.2801 -18.7174 4.6339 C.3 1 noname -0.0244 9 C7 10.6881 -16.7645 3.1230 C.3 1 noname -0.0244 10 N2 4.5613 -17.2895 0.5321 N.2 1 noname -0.2378 11 N3 5.6023 -15.3905 1.3711 N.3 1 noname -0.0935 12 N4 5.3492 -19.4424 0.9081 N.2 1 noname -0.2610 13 C8 11.5070 -18.2934 5.4540 C.3 1 noname 0.0000 14 C9 11.9050 -16.4025 3.9850 C.3 1 noname 0.0000 15 C10 4.4352 -18.6214 0.3492 C.2 1 noname 0.0927 16 C11 4.6503 -14.5094 0.7861 C.3 1 noname 0.0129 17 N5 12.4920 -17.6214 4.5801 N.3 1 noname -0.3007 18 N6 3.4272 -19.1403 -0.3757 N.3 1 noname -0.0674 19 C12 4.8022 -14.4534 -0.7477 C.3 1 noname -0.0349 20 C13 4.8712 -13.1064 1.3772 C.3 1 noname -0.0349 21 C14 13.7869 -17.3323 5.2451 C.3 1 noname 0.0040 22 C15 2.4402 -18.3333 -0.9966 C.3 1 noname 0.0029 23 C16 3.8072 -13.4504 -1.3506 C.3 1 noname -0.0255 24 C17 3.8742 -12.1034 0.7782 C.3 1 noname -0.0255 25 C18 13.6499 -16.5683 6.5741 C.3 1 noname -0.0498 26 C19 14.5748 -18.6313 5.4711 C.3 1 noname -0.0498 27 C20 1.4382 -19.2232 -1.7435 C.3 1 noname -0.0404 28 C21 4.0191 -12.0523 -0.7496 C.3 1 noname 0.0542 29 C22 0.3622 -18.3602 -2.4195 C.3 1 noname -0.0549 30 O2 3.0531 -11.1603 -1.2875 O.3 1 noname -0.3930 31 C23 -0.6468 -19.2421 -3.1644 C.3 1 noname -0.0653 32 H1 8.4122 -18.8765 3.0680 H 1 noname 0.1316 33 H2 9.2791 -16.8195 4.7660 H 1 noname 0.0470 34 H3 7.0382 -19.6284 2.0390 H 1 noname 0.0849 35 H4 10.5911 -19.4264 3.8640 H 1 noname 0.0295 36 H5 9.5591 -19.2014 5.2930 H 1 noname 0.0295 37 H6 11.0070 -17.4134 2.3061 H 1 noname 0.0295 38 H7 10.2661 -15.8505 2.7061 H 1 noname 0.0295 39 H8 6.3062 -14.9974 1.9091 H 1 noname 0.1299 40 H9 11.1860 -17.6233 6.2520 H 1 noname 0.0431 41 H10 11.9440 -19.1884 5.8950 H 1 noname 0.0431 42 H11 11.5950 -15.7085 4.7671 H 1 noname 0.0431 43 H12 12.6420 -15.9114 3.3481 H 1 noname 0.0431 44 H13 3.6402 -14.8384 1.0422 H 1 noname 0.0468 45 H14 3.3792 -20.1032 -0.4766 H 1 noname 0.1312 46 H15 5.8181 -14.1504 -1.0017 H 1 noname 0.0283 47 H16 4.6082 -15.4344 -1.1786 H 1 noname 0.0283 48 H17 5.8882 -12.7744 1.1622 H 1 noname 0.0283 49 H18 4.7312 -13.1434 2.4582 H 1 noname 0.0283 50 H19 14.3848 -16.7183 4.5702 H 1 noname 0.0461 51 H20 2.9151 -17.6523 -1.7056 H 1 noname 0.0433 52 H21 1.9102 -17.7512 -0.2396 H 1 noname 0.0433 53 H22 3.9541 -13.4033 -2.4305 H 1 noname 0.0293 54 H23 2.7882 -13.7833 -1.1466 H 1 noname 0.0293 55 H24 2.8582 -12.4043 1.0383 H 1 noname 0.0293 56 H25 4.0682 -11.1133 1.1922 H 1 noname 0.0293 57 H26 14.6418 -16.3153 6.9491 H 1 noname 0.0246 58 H27 13.0868 -15.6483 6.4212 H 1 noname 0.0246 59 H28 13.1398 -17.1843 7.3151 H 1 noname 0.0246 60 H29 15.5877 -18.3902 5.7962 H 1 noname 0.0246 61 H30 14.0948 -19.2422 6.2351 H 1 noname 0.0246 62 H31 14.6258 -19.1942 4.5382 H 1 noname 0.0246 63 H32 0.9621 -19.9042 -1.0365 H 1 noname 0.0279 64 H33 1.9651 -19.8032 -2.5025 H 1 noname 0.0279 65 H34 5.0171 -11.6953 -1.0085 H 1 noname 0.0600 66 H35 0.8351 -17.6802 -3.1294 H 1 noname 0.0264 67 H36 -0.1638 -17.7772 -1.6634 H 1 noname 0.0264 68 H37 3.1290 -10.2393 -0.9625 H 1 noname 0.2104 69 H38 -1.1338 -19.9191 -2.4624 H 1 noname 0.0230 70 H39 -0.1338 -19.8221 -3.9324 H 1 noname 0.0230 71 H40 -1.4008 -18.6111 -3.6364 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 32 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 9 1 10 5 33 1 11 6 10 1 12 6 11 1 13 7 12 2 14 7 34 1 15 8 13 1 16 8 35 1 17 8 36 1 18 9 14 1 19 9 37 1 20 9 38 1 21 10 15 2 22 11 16 1 23 11 39 1 24 12 15 1 25 13 17 1 26 13 40 1 27 13 41 1 28 14 17 1 29 14 42 1 30 14 43 1 31 15 18 1 32 16 19 1 33 16 20 1 34 16 44 1 35 17 21 1 36 18 22 1 37 18 45 1 38 19 23 1 39 19 46 1 40 19 47 1 41 20 24 1 42 20 48 1 43 20 49 1 44 21 25 1 45 21 26 1 46 21 50 1 47 22 27 1 48 22 51 1 49 22 52 1 50 23 28 1 51 23 53 1 52 23 54 1 53 24 28 1 54 24 55 1 55 24 56 1 56 25 57 1 57 25 58 1 58 25 59 1 59 26 60 1 60 26 61 1 61 26 62 1 62 27 29 1 63 27 63 1 64 27 64 1 65 28 30 1 66 28 65 1 67 29 31 1 68 29 66 1 69 29 67 1 70 30 68 1 71 31 69 1 72 31 70 1 73 31 71 1 @SUBSTRUCTURE 1 noname 1