@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447171 48 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 24.8828 -8.3988 -5.5035 Cl 1 noname -0.0845 2 C1 25.1997 -8.5937 -3.8535 C.2 1 noname -0.0122 3 C2 24.9677 -9.8336 -3.2305 C.2 1 noname -0.0242 4 C3 25.6946 -7.5167 -3.0965 C.2 1 noname -0.0242 5 C4 25.2326 -9.9926 -1.8595 C.2 1 noname -0.0405 6 C5 25.9575 -7.6817 -1.7255 C.2 1 noname -0.0405 7 C6 25.7355 -8.9216 -1.0895 C.2 1 noname -0.0414 8 C7 26.0195 -9.0725 0.3604 C.3 1 noname 0.0577 9 N1 24.8465 -9.6625 1.0374 N.3 1 noname -0.3059 10 C8 27.2574 -9.8634 0.5974 C.2 1 noname -0.0428 11 C9 24.9004 -9.5044 2.5003 C.3 1 noname -0.0016 12 C10 27.2743 -11.2653 0.4585 C.2 1 noname -0.0463 13 C11 28.4423 -9.2144 0.9945 C.2 1 noname -0.0463 14 C12 23.6715 -10.1683 3.1423 C.3 1 noname -0.0345 15 C13 28.4492 -11.9972 0.6975 C.2 1 noname -0.0433 16 C14 29.6172 -9.9463 1.2345 C.2 1 noname -0.0433 17 C15 23.6624 -11.6792 2.8584 C.3 1 noname -0.0616 18 C16 23.6764 -9.9242 4.6593 C.3 1 noname -0.0616 19 C17 29.6471 -11.3542 1.0896 C.2 1 noname -0.0396 20 C18 30.8420 -12.0971 1.3336 C.2 1 noname -0.0209 21 C19 31.7579 -11.7001 2.3357 C.2 1 noname -0.0139 22 C20 31.1490 -13.2560 0.5817 C.2 1 noname -0.0139 23 C21 32.9268 -12.4450 2.5577 C.2 1 noname 0.0010 24 C22 32.3309 -13.9689 0.8388 C.2 1 noname 0.0010 25 N2 33.1748 -13.5460 1.8098 N.2 1 noname -0.2543 26 H1 24.6046 -10.6235 -3.7654 H 1 noname 0.0638 27 H2 25.8666 -6.6097 -3.5334 H 1 noname 0.0638 28 H3 25.0506 -10.8955 -1.4205 H 1 noname 0.0626 29 H4 26.3185 -6.8917 -1.1895 H 1 noname 0.0626 30 H5 26.1594 -8.0725 0.7834 H 1 noname 0.0567 31 H6 24.0275 -9.1404 0.7204 H 1 noname 0.1231 32 H7 25.8043 -9.9683 2.8984 H 1 noname 0.0430 33 H8 24.9054 -8.4414 2.7484 H 1 noname 0.0430 34 H9 26.4233 -11.7622 0.1935 H 1 noname 0.0626 35 H10 28.4542 -8.2004 1.1065 H 1 noname 0.0626 36 H11 22.7675 -9.7243 2.7214 H 1 noname 0.0310 37 H12 28.4152 -13.0122 0.5966 H 1 noname 0.0629 38 H13 30.4581 -9.4353 1.5066 H 1 noname 0.0629 39 H14 22.7904 -12.1361 3.3264 H 1 noname 0.0233 40 H15 23.6183 -11.8522 1.7825 H 1 noname 0.0233 41 H16 24.5673 -12.1371 3.2584 H 1 noname 0.0233 42 H17 22.7924 -10.3802 5.1074 H 1 noname 0.0233 43 H18 24.5713 -10.3632 5.1033 H 1 noname 0.0233 44 H19 23.6633 -8.8522 4.8594 H 1 noname 0.0233 45 H20 31.5799 -10.8791 2.9167 H 1 noname 0.0645 46 H21 30.5290 -13.5809 -0.1611 H 1 noname 0.0645 47 H22 33.5868 -12.1600 3.2818 H 1 noname 0.0839 48 H23 32.5548 -14.8028 0.2949 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 27 1 8 5 7 2 9 5 28 1 10 6 7 1 11 6 29 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 30 1 16 9 11 1 17 9 31 1 18 10 12 2 19 10 13 1 20 11 14 1 21 11 32 1 22 11 33 1 23 12 15 1 24 12 34 1 25 13 16 2 26 13 35 1 27 14 17 1 28 14 18 1 29 14 36 1 30 15 19 2 31 15 37 1 32 16 19 1 33 16 38 1 34 17 39 1 35 17 40 1 36 17 41 1 37 18 42 1 38 18 43 1 39 18 44 1 40 19 20 1 41 20 21 2 42 20 22 1 43 21 23 1 44 21 45 1 45 22 24 2 46 22 46 1 47 23 25 2 48 23 47 1 49 24 25 1 50 24 48 1 @SUBSTRUCTURE 1 noname 1