@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444052 55 57 1 SMALL USER_CHARGES @ATOM 1 O1 35.6403 -10.2124 0.9009 O.3 1 noname -0.3930 2 C1 36.6873 -11.0174 1.4239 C.3 1 noname 0.0542 3 C2 37.9363 -10.8584 0.5460 C.3 1 noname -0.0255 4 C3 36.2373 -12.4864 1.4500 C.3 1 noname -0.0255 5 C4 39.0684 -11.7633 1.0550 C.3 1 noname -0.0349 6 C5 37.3733 -13.3884 1.9561 C.3 1 noname -0.0349 7 C6 38.6223 -13.2354 1.0640 C.3 1 noname 0.0129 8 N1 39.7033 -14.0224 1.5491 N.3 1 noname -0.0977 9 C7 39.7683 -15.3754 1.4782 C.2 1 noname 0.0572 10 N2 38.7222 -16.0024 0.8832 N.2 1 noname -0.2437 11 C8 40.8663 -16.1274 1.9782 C.2 1 noname -0.0152 12 C9 38.6601 -17.3394 0.7342 C.2 1 noname 0.0849 13 C10 42.0073 -15.5413 2.6223 C.2 1 noname 0.0186 14 C11 40.7562 -17.5264 1.7952 C.2 1 noname 0.0279 15 N3 39.6841 -18.0884 1.1932 N.2 1 noname -0.2671 16 N4 37.5861 -17.8854 0.1352 N.3 1 noname -0.0692 17 N5 42.0753 -14.1902 2.7844 N.2 1 noname -0.2427 18 C12 43.1053 -16.2863 3.1214 C.2 1 noname -0.0145 19 C13 37.4440 -19.2824 -0.0687 C.3 1 noname 0.0029 20 C14 43.0963 -13.5201 3.3724 C.2 1 noname 0.0003 21 C15 44.1853 -15.6353 3.7385 C.2 1 noname -0.0379 22 C16 36.1019 -19.5844 -0.7526 C.3 1 noname -0.0402 23 C17 44.1883 -14.2401 3.8695 C.2 1 noname -0.0291 24 C18 34.9198 -19.2213 0.1604 C.3 1 noname -0.0523 25 C19 33.5877 -19.5533 -0.5275 C.3 1 noname -0.0561 26 C20 32.4076 -19.1972 0.3855 C.3 1 noname -0.0654 27 H1 34.8063 -10.2504 1.4149 H 1 noname 0.2104 28 H2 36.9143 -10.6903 2.4400 H 1 noname 0.0600 29 H3 38.2663 -9.8193 0.5750 H 1 noname 0.0293 30 H4 37.6943 -11.1253 -0.4839 H 1 noname 0.0293 31 H5 35.3762 -12.5894 2.1111 H 1 noname 0.0293 32 H6 35.9502 -12.7964 0.4440 H 1 noname 0.0293 33 H7 39.9334 -11.6513 0.4010 H 1 noname 0.0283 34 H8 39.3463 -11.4573 2.0651 H 1 noname 0.0283 35 H9 37.6213 -13.1144 2.9822 H 1 noname 0.0283 36 H10 37.0292 -14.4224 1.9411 H 1 noname 0.0283 37 H11 38.3812 -13.5303 0.0401 H 1 noname 0.0468 38 H12 40.4543 -13.5473 1.9311 H 1 noname 0.1299 39 H13 41.4862 -18.1584 2.1163 H 1 noname 0.0848 40 H14 36.8800 -17.2943 -0.1677 H 1 noname 0.1312 41 H15 43.1403 -17.3023 3.0454 H 1 noname 0.0645 42 H16 38.2530 -19.6413 -0.7057 H 1 noname 0.0433 43 H17 37.4850 -19.8063 0.8883 H 1 noname 0.0433 44 H18 43.0662 -12.5030 3.4525 H 1 noname 0.0839 45 H19 44.9713 -16.1803 4.0935 H 1 noname 0.0623 46 H20 36.0349 -19.0183 -1.6826 H 1 noname 0.0279 47 H21 36.0599 -20.6494 -0.9836 H 1 noname 0.0279 48 H22 44.9703 -13.7591 4.3165 H 1 noname 0.0638 49 H23 34.9967 -19.7863 1.0905 H 1 noname 0.0267 50 H24 34.9497 -18.1542 0.3884 H 1 noname 0.0267 51 H25 33.5056 -18.9862 -1.4545 H 1 noname 0.0264 52 H26 33.5516 -20.6193 -0.7555 H 1 noname 0.0264 53 H27 31.4725 -19.4321 -0.1234 H 1 noname 0.0230 54 H28 32.4685 -19.7732 1.3096 H 1 noname 0.0230 55 H29 32.4305 -18.1321 0.6195 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 27 1 3 2 3 1 4 2 4 1 5 2 28 1 6 3 5 1 7 3 29 1 8 3 30 1 9 4 6 1 10 4 31 1 11 4 32 1 12 5 7 1 13 5 33 1 14 5 34 1 15 6 7 1 16 6 35 1 17 6 36 1 18 7 8 1 19 7 37 1 20 8 9 1 21 8 38 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 39 1 33 16 19 1 34 16 40 1 35 17 20 1 36 18 21 2 37 18 41 1 38 19 22 1 39 19 42 1 40 19 43 1 41 20 23 2 42 20 44 1 43 21 23 1 44 21 45 1 45 22 24 1 46 22 46 1 47 22 47 1 48 23 48 1 49 24 25 1 50 24 49 1 51 24 50 1 52 25 26 1 53 25 51 1 54 25 52 1 55 26 53 1 56 26 54 1 57 26 55 1 @SUBSTRUCTURE 1 noname 1