@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446437 47 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.9012 -9.0920 1.2205 Cl 1 noname -0.0784 2 C1 10.2842 -9.1029 0.7066 C.2 1 noname 0.0018 3 C2 9.8691 -8.9549 -0.6443 C.2 1 noname 0.0182 4 C3 9.3391 -9.4359 1.7016 C.2 1 noname 0.0144 5 N1 10.5890 -8.5878 -1.7493 N.3 1 noname 0.0113 6 C4 8.5290 -9.2538 -0.9512 C.2 1 noname -0.0329 7 C5 7.9741 -9.6738 1.4127 C.2 1 noname -0.0252 8 C6 11.7189 -7.8468 -1.8882 C.2 1 noname 0.0267 9 C7 7.6070 -9.5928 0.0477 C.2 1 noname -0.0143 10 C8 6.9650 -10.0058 2.3837 C.2 1 noname 0.0095 11 N2 12.2799 -7.1108 -0.8842 N.2 1 noname -0.2873 12 C9 12.2809 -7.7707 -3.1802 C.2 1 noname -0.0214 13 O1 5.8160 -10.2248 1.9278 O.2 1 noname -0.2957 14 N3 7.0540 -10.1158 3.7627 N.3 1 noname -0.0726 15 C10 13.3808 -6.3257 -1.0271 C.2 1 noname 0.0020 16 C11 13.4188 -6.9697 -3.3541 C.2 1 noname 0.0285 17 C12 8.2339 -9.8897 4.5348 C.3 1 noname -0.0057 18 C13 5.8709 -10.4767 4.4928 C.3 1 noname -0.0057 19 C14 13.9668 -6.2577 -2.2961 C.2 1 noname -0.0587 20 N4 14.1558 -6.7316 -4.4500 N.3 1 noname -0.0276 21 C15 15.0708 -5.5736 -2.7840 C.2 1 noname -0.0218 22 C16 15.1658 -5.8925 -4.1410 C.2 1 noname -0.0901 23 C17 16.1377 -5.4365 -5.0469 C.2 1 noname 0.0181 24 C18 17.2077 -4.5835 -4.8088 C.2 1 noname 0.0331 25 C19 16.2407 -5.7515 -6.3939 C.2 1 noname -0.0686 26 N5 17.8927 -4.4155 -5.9518 N.2 1 noname -0.2937 27 N6 17.3146 -5.1084 -6.8828 N.3 1 noname -0.0269 28 C20 17.7786 -5.1634 -8.2207 C.3 1 noname -0.0377 29 H1 9.6790 -9.5329 2.6507 H 1 noname 0.0646 30 H2 10.1840 -8.8438 -2.5922 H 1 noname 0.1357 31 H3 8.2030 -9.1948 -1.9172 H 1 noname 0.0640 32 H4 6.6440 -9.7738 -0.2392 H 1 noname 0.0631 33 H5 11.8798 -8.2847 -3.9651 H 1 noname 0.0676 34 H6 13.7608 -5.8037 -0.2361 H 1 noname 0.0847 35 H7 8.0419 -9.9816 5.6038 H 1 noname 0.0399 36 H8 8.9929 -10.6296 4.2768 H 1 noname 0.0399 37 H9 8.6069 -8.8796 4.3578 H 1 noname 0.0399 38 H10 6.0499 -10.5406 5.5658 H 1 noname 0.0399 39 H11 5.0929 -9.7306 4.3218 H 1 noname 0.0399 40 H12 5.5109 -11.4487 4.1518 H 1 noname 0.0399 41 H13 13.9898 -7.1075 -5.3280 H 1 noname 0.1528 42 H14 15.6887 -4.9596 -2.2520 H 1 noname 0.0650 43 H15 17.4426 -4.1534 -3.9138 H 1 noname 0.0863 44 H16 15.6166 -6.3634 -6.9198 H 1 noname 0.0816 45 H17 17.1435 -5.8043 -8.8337 H 1 noname 0.0453 46 H18 17.7806 -4.1573 -8.6426 H 1 noname 0.0453 47 H19 18.7956 -5.5563 -8.2327 H 1 noname 0.0453 @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 29 1 8 5 8 1 9 5 30 1 10 6 9 2 11 6 31 1 12 7 10 1 13 7 9 1 14 8 11 2 15 8 12 1 16 9 32 1 17 10 13 2 18 10 14 1 19 11 15 1 20 12 16 2 21 12 33 1 22 14 17 1 23 14 18 1 24 15 19 2 25 15 34 1 26 16 20 1 27 16 19 1 28 17 35 1 29 17 36 1 30 17 37 1 31 18 38 1 32 18 39 1 33 18 40 1 34 19 21 1 35 20 22 1 36 20 41 1 37 21 22 2 38 21 42 1 39 22 23 1 40 23 24 1 41 23 25 2 42 24 26 2 43 24 43 1 44 25 27 1 45 25 44 1 46 26 27 1 47 27 28 1 48 28 45 1 49 28 46 1 50 28 47 1 @SUBSTRUCTURE 1 noname 1