@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444377 54 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.1480 -11.8862 -0.3507 Cl 1 noname -0.0717 2 C1 10.5960 -12.7271 -0.0827 C.2 1 noname 0.0248 3 C2 10.6050 -14.0861 0.3093 C.2 1 noname 0.0240 4 C3 11.8110 -12.0361 -0.2526 C.2 1 noname -0.0072 5 N1 9.4279 -14.7561 0.4604 N.3 1 noname -0.1269 6 C4 11.8440 -14.7371 0.4923 C.2 1 noname 0.0157 7 C5 13.0360 -12.6880 -0.0396 C.2 1 noname -0.0093 8 C6 9.0999 -15.6121 1.4704 C.2 1 noname 0.1234 9 C7 13.0609 -14.0440 0.3404 C.2 1 noname -0.0025 10 O1 9.9369 -15.8421 2.3754 O.2 1 noname -0.2701 11 C8 7.8238 -16.2340 1.5365 C.2 1 noname 0.1147 12 C9 14.2859 -14.7020 0.5514 C.2 1 noname 0.0160 13 C10 6.8028 -16.0190 0.5605 C.2 1 noname 0.1282 14 C11 7.5157 -17.1070 2.5975 C.2 1 noname 0.0444 15 O2 15.0249 -14.8590 -0.4475 O.2 1 noname -0.2948 16 N2 14.7009 -15.1590 1.7795 N.3 1 noname -0.0669 17 O3 6.9597 -15.2659 -0.4254 O.2 1 noname -0.2690 18 N3 5.5927 -16.6350 0.6696 N.3 1 noname -0.1036 19 C12 6.2527 -17.7339 2.6886 C.2 1 noname 0.0279 20 C13 15.9419 -15.8729 1.8995 C.3 1 noname 0.0309 21 C14 13.9328 -14.9200 2.9656 C.3 1 noname -0.0050 22 C15 5.2896 -17.4749 1.6926 C.2 1 noname 0.0704 23 C16 5.8866 -18.6109 3.7216 C.2 1 noname 0.0389 24 C17 15.8448 -17.2399 1.3456 C.2 1 noname -0.0380 25 N4 4.0706 -18.0579 1.7547 N.2 1 noname -0.1689 26 N5 4.6496 -19.1639 3.7297 N.2 1 noname -0.1957 27 C18 14.9218 -18.1559 1.8906 C.2 1 noname -0.0185 28 C19 16.6648 -17.6449 0.2726 C.2 1 noname -0.0489 29 C20 3.7365 -18.9009 2.7638 C.2 1 noname 0.1242 30 C21 14.8137 -19.4589 1.3687 C.2 1 noname -0.0104 31 C22 16.5618 -18.9459 -0.2483 C.2 1 noname -0.0489 32 O4 2.5135 -19.4898 2.8358 O.3 1 noname -0.2091 33 Cl2 13.6966 -20.5458 2.0257 Cl 1 noname -0.0842 34 C23 15.6387 -19.8518 0.2977 C.2 1 noname -0.0267 35 C24 1.5324 -19.2088 1.8358 C.3 1 noname 0.0456 36 H1 11.8139 -11.0530 -0.5306 H 1 noname 0.0639 37 H2 8.7368 -14.5571 -0.1885 H 1 noname 0.1375 38 H3 11.8579 -15.7271 0.7454 H 1 noname 0.0648 39 H4 13.9080 -12.1700 -0.1655 H 1 noname 0.0631 40 H5 8.2127 -17.2960 3.3216 H 1 noname 0.0640 41 H6 4.9217 -16.4660 -0.0093 H 1 noname 0.1390 42 H7 16.7308 -15.3059 1.3976 H 1 noname 0.0486 43 H8 16.2328 -15.9609 2.9466 H 1 noname 0.0486 44 H9 14.4428 -15.2969 3.8526 H 1 noname 0.0399 45 H10 13.7718 -13.8489 3.0946 H 1 noname 0.0399 46 H11 12.9688 -15.4239 2.8956 H 1 noname 0.0399 47 H12 6.5436 -18.8359 4.4697 H 1 noname 0.0848 48 H13 14.3257 -17.8638 2.6667 H 1 noname 0.0641 49 H14 17.3338 -16.9909 -0.1343 H 1 noname 0.0626 50 H15 17.1587 -19.2318 -1.0253 H 1 noname 0.0623 51 H16 15.5716 -20.7948 -0.0902 H 1 noname 0.0638 52 H17 1.8984 -19.5097 0.8529 H 1 noname 0.0536 53 H18 1.2974 -18.1427 1.8259 H 1 noname 0.0536 54 H19 0.6244 -19.7687 2.0629 H 1 noname 0.0536 @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 36 1 8 5 8 1 9 5 37 1 10 6 9 2 11 6 38 1 12 7 9 1 13 7 39 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 14 2 19 12 15 2 20 12 16 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 40 1 25 16 20 1 26 16 21 1 27 18 22 1 28 18 41 1 29 19 23 1 30 19 22 2 31 20 24 1 32 20 42 1 33 20 43 1 34 21 44 1 35 21 45 1 36 21 46 1 37 22 25 1 38 23 26 2 39 23 47 1 40 24 27 2 41 24 28 1 42 25 29 2 43 26 29 1 44 27 30 1 45 27 48 1 46 28 31 2 47 28 49 1 48 29 32 1 49 30 33 1 50 30 34 2 51 31 34 1 52 31 50 1 53 32 35 1 54 34 51 1 55 35 52 1 56 35 53 1 57 35 54 1 @SUBSTRUCTURE 1 noname 1