@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443997 65 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 14.8294 -3.0251 -1.3338 Cl 1 noname -0.0642 2 C1 13.4784 -3.9940 -1.6627 C.2 1 noname 0.0349 3 C2 12.6533 -3.7679 -2.7866 C.2 1 noname 0.0270 4 C3 13.1823 -5.0579 -0.7877 C.2 1 noname -0.0097 5 F1 12.8863 -2.7969 -3.6296 F 1 noname -0.1617 6 C4 11.5493 -4.6059 -3.0256 C.2 1 noname -0.0008 7 C5 12.0723 -5.8948 -1.0236 C.2 1 noname -0.0240 8 C6 11.2653 -5.6688 -2.1526 C.2 1 noname -0.0392 9 N1 11.7973 -6.9588 -0.2296 N.3 1 noname 0.0049 10 C7 11.6643 -6.9327 1.1243 C.2 1 noname 0.0442 11 N2 11.7262 -5.7577 1.8043 N.2 1 noname -0.2405 12 C8 11.4603 -8.1297 1.8423 C.2 1 noname -0.0127 13 C9 11.5942 -5.6837 3.1473 C.2 1 noname 0.0481 14 C10 11.3312 -8.0276 3.2493 C.2 1 noname 0.0543 15 C11 11.4132 -9.4036 1.2374 C.2 1 noname 0.0174 16 N3 11.3982 -6.8186 3.8553 N.2 1 noname -0.2501 17 C12 11.1582 -9.1836 4.0283 C.2 1 noname 0.0349 18 C13 11.2662 -10.5625 2.0244 C.2 1 noname 0.0245 19 C14 11.1392 -10.4545 3.4224 C.2 1 noname 0.0519 20 N4 11.3371 -11.7844 1.4445 N.3 1 noname -0.1258 21 O1 11.0481 -11.6014 4.1554 O.3 1 noname -0.2606 22 C15 12.5061 -12.3434 1.0495 C.2 1 noname 0.0399 23 C16 11.8741 -11.7933 5.3094 C.3 1 noname 0.0898 24 O2 12.4800 -13.4763 0.5216 O.2 1 noname -0.2744 25 N5 13.6760 -11.6924 1.2235 N.3 1 noname -0.0575 26 C17 13.3700 -11.7623 4.9815 C.3 1 noname 0.0736 27 C18 11.6810 -13.1973 5.8954 C.3 1 noname -0.0003 28 C19 14.9389 -12.1783 0.8086 C.3 1 noname 0.0168 29 O3 13.9469 -12.5662 5.9985 O.3 1 noname -0.3785 30 C20 13.0960 -13.6772 6.2475 C.3 1 noname 0.0494 31 C21 15.9988 -11.1323 1.1936 C.3 1 noname 0.0115 32 N6 15.5608 -9.7713 0.8157 N.3 1 noname -0.2974 33 C22 15.6707 -9.5542 -0.6421 C.3 1 noname 0.0219 34 C23 16.3387 -8.7452 1.5367 C.3 1 noname 0.0219 35 C24 15.1447 -8.1552 -0.9941 C.3 1 noname 0.0595 36 C25 15.8027 -7.3502 1.1808 C.3 1 noname 0.0595 37 O4 15.8436 -7.1732 -0.2341 O.3 1 noname -0.3786 38 H1 13.7813 -5.2369 0.0212 H 1 noname 0.0656 39 H2 10.9523 -4.4488 -3.8375 H 1 noname 0.0654 40 H3 10.4663 -6.2757 -2.3405 H 1 noname 0.0640 41 H4 11.6673 -7.8107 -0.6726 H 1 noname 0.1357 42 H5 11.6452 -4.7816 3.6214 H 1 noname 0.1062 43 H6 11.5232 -9.4995 0.2265 H 1 noname 0.0648 44 H7 11.0692 -9.1005 5.0413 H 1 noname 0.0673 45 H8 10.5221 -12.2974 1.3385 H 1 noname 0.1385 46 H9 11.6530 -11.0563 6.0834 H 1 noname 0.0633 47 H10 13.6500 -10.8183 1.6416 H 1 noname 0.1324 48 H11 13.7639 -10.7463 5.0085 H 1 noname 0.0593 49 H12 13.5529 -12.2142 4.0056 H 1 noname 0.0593 50 H13 11.2370 -13.8642 5.1545 H 1 noname 0.0317 51 H14 11.0520 -13.1562 6.7855 H 1 noname 0.0317 52 H15 15.1629 -13.1222 1.3076 H 1 noname 0.0446 53 H16 14.9429 -12.3332 -0.2712 H 1 noname 0.0446 54 H17 13.1599 -13.9821 7.2925 H 1 noname 0.0567 55 H18 13.3769 -14.5071 5.5986 H 1 noname 0.0567 56 H19 16.1308 -11.1802 2.2767 H 1 noname 0.0444 57 H20 16.9498 -11.3772 0.7177 H 1 noname 0.0444 58 H21 15.0747 -10.2912 -1.1781 H 1 noname 0.0454 59 H22 16.7127 -9.6362 -0.9570 H 1 noname 0.0454 60 H23 17.3927 -8.8102 1.2638 H 1 noname 0.0454 61 H24 16.2377 -8.8932 2.6128 H 1 noname 0.0454 62 H25 15.2917 -7.9642 -2.0570 H 1 noname 0.0579 63 H26 14.0807 -8.1072 -0.7660 H 1 noname 0.0579 64 H27 14.7747 -7.2521 1.5329 H 1 noname 0.0579 65 H28 16.4186 -6.5882 1.6589 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 38 1 8 6 8 2 9 6 39 1 10 7 9 1 11 7 8 1 12 8 40 1 13 9 10 1 14 9 41 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 42 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 43 1 26 17 19 1 27 17 44 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 45 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 46 1 39 25 28 1 40 25 47 1 41 26 29 1 42 26 48 1 43 26 49 1 44 27 30 1 45 27 50 1 46 27 51 1 47 28 31 1 48 28 52 1 49 28 53 1 50 29 30 1 51 30 54 1 52 30 55 1 53 31 32 1 54 31 56 1 55 31 57 1 56 32 33 1 57 32 34 1 58 33 35 1 59 33 58 1 60 33 59 1 61 34 36 1 62 34 60 1 63 34 61 1 64 35 37 1 65 35 62 1 66 35 63 1 67 36 37 1 68 36 64 1 69 36 65 1 @SUBSTRUCTURE 1 noname 1