@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443505 52 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 14.4507 -2.8082 9.3235 Cl 1 noname -0.0591 2 C1 15.9106 -3.4922 8.8055 C.2 1 noname 0.0479 3 C2 15.9436 -4.4352 7.7495 C.2 1 noname 0.0524 4 C3 17.1176 -3.1071 9.4345 C.2 1 noname 0.0195 5 O1 14.7795 -4.8161 7.1265 O.3 1 noname -0.1896 6 C4 17.2006 -4.9622 7.3995 C.2 1 noname 0.0608 7 N1 18.3076 -3.6371 9.0396 N.2 1 noname -0.2147 8 C5 14.6955 -5.1441 5.8016 C.2 1 noname 0.0201 9 N2 17.5686 -5.8621 6.4846 N.3 1 noname -0.0041 10 C6 18.3586 -4.5481 8.0406 C.2 1 noname 0.0863 11 C7 13.9644 -6.2901 5.4426 C.2 1 noname -0.0078 12 C8 15.3105 -4.3750 4.7906 C.2 1 noname -0.0078 13 C9 18.9065 -5.9891 6.5357 C.2 1 noname -0.0080 14 N3 19.4065 -5.1841 7.4966 N.2 1 noname -0.1813 15 C10 13.8854 -6.6930 4.0986 C.2 1 noname -0.0052 16 C11 15.2364 -4.7760 3.4476 C.2 1 noname -0.0052 17 C12 19.6395 -6.8330 5.6847 C.2 1 noname 0.0313 18 C13 14.5334 -5.9460 3.0937 C.2 1 noname -0.0174 19 C14 21.0145 -7.0440 5.5897 C.2 1 noname 0.0389 20 C15 19.0964 -7.6570 4.7097 C.2 1 noname -0.0493 21 C16 14.4823 -6.3630 1.7527 C.2 1 noname 0.0124 22 N4 21.2374 -7.9360 4.6088 N.2 1 noname -0.3207 23 C17 22.1024 -6.4470 6.3728 C.3 1 noname 0.0458 24 N5 20.1034 -8.2940 4.0947 N.3 1 noname -0.0282 25 O2 13.3832 -6.2889 1.1577 O.2 1 noname -0.2952 26 N6 15.5713 -6.8449 1.0877 N.3 1 noname -0.0681 27 C18 19.9724 -9.2239 3.0348 C.3 1 noname -0.0372 28 C19 16.8562 -7.0229 1.6758 C.3 1 noname 0.0061 29 C20 15.5042 -7.2379 -0.2752 C.3 1 noname 0.0061 30 C21 17.6532 -7.8239 0.6438 C.3 1 noname -0.0387 31 C22 16.9542 -7.5149 -0.6801 C.3 1 noname -0.0387 32 H1 17.1086 -2.4241 10.1946 H 1 noname 0.0857 33 H2 16.9735 -6.3271 5.8756 H 1 noname 0.1545 34 H3 13.5004 -6.8420 6.1647 H 1 noname 0.0650 35 H4 15.8234 -3.5269 5.0357 H 1 noname 0.0650 36 H5 13.3603 -7.5360 3.8597 H 1 noname 0.0631 37 H6 15.6994 -4.2139 2.7317 H 1 noname 0.0631 38 H7 18.1044 -7.7620 4.4968 H 1 noname 0.0816 39 H8 21.7274 -5.7519 7.1219 H 1 noname 0.0296 40 H9 22.6554 -7.2419 6.8739 H 1 noname 0.0296 41 H10 22.7744 -5.9139 5.7008 H 1 noname 0.0296 42 H11 18.9223 -9.4069 2.7988 H 1 noname 0.0453 43 H12 20.4733 -8.8329 2.1488 H 1 noname 0.0453 44 H13 20.4393 -10.1669 3.3218 H 1 noname 0.0453 45 H14 17.3302 -6.0558 1.8518 H 1 noname 0.0435 46 H15 16.7922 -7.5889 2.6058 H 1 noname 0.0435 47 H16 14.9002 -8.1409 -0.3771 H 1 noname 0.0435 48 H17 15.0942 -6.4408 -0.8981 H 1 noname 0.0435 49 H18 17.5692 -8.8898 0.8619 H 1 noname 0.0280 50 H19 18.7012 -7.5238 0.6249 H 1 noname 0.0280 51 H20 17.0232 -8.3528 -1.3741 H 1 noname 0.0280 52 H21 17.3902 -6.6188 -1.1241 H 1 noname 0.0280 @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 32 1 8 5 8 1 9 6 9 1 10 6 10 2 11 7 10 1 12 8 11 2 13 8 12 1 14 9 13 1 15 9 33 1 16 10 14 1 17 11 15 1 18 11 34 1 19 12 16 2 20 12 35 1 21 13 17 1 22 13 14 2 23 15 18 2 24 15 36 1 25 16 18 1 26 16 37 1 27 17 19 1 28 17 20 2 29 18 21 1 30 19 22 2 31 19 23 1 32 20 24 1 33 20 38 1 34 21 25 2 35 21 26 1 36 22 24 1 37 23 39 1 38 23 40 1 39 23 41 1 40 24 27 1 41 26 28 1 42 26 29 1 43 27 42 1 44 27 43 1 45 27 44 1 46 28 30 1 47 28 45 1 48 28 46 1 49 29 31 1 50 29 47 1 51 29 48 1 52 30 31 1 53 30 49 1 54 30 50 1 55 31 51 1 56 31 52 1 @SUBSTRUCTURE 1 noname 1