@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446910 46 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.3000 -21.3272 8.6505 Cl 1 noname -0.0871 2 C1 8.5190 -20.3081 7.3175 C.2 1 noname -0.0216 3 C2 8.3559 -20.8091 6.0125 C.2 1 noname -0.0051 4 C3 8.8669 -18.9591 7.5086 C.2 1 noname -0.0161 5 C4 8.5399 -19.9721 4.8926 C.2 1 noname -0.0033 6 C5 9.0639 -18.1220 6.3986 C.2 1 noname -0.0166 7 C6 8.9248 -18.6240 5.0926 C.2 1 noname 0.0157 8 C7 8.3968 -20.5280 3.6366 C.2 1 noname 0.0353 9 O1 9.1038 -17.7550 4.0597 O.3 1 noname -0.2689 10 C8 7.6197 -20.0700 2.6396 C.2 1 noname 0.1087 11 C9 10.2028 -17.8969 3.1537 C.3 1 noname 0.0785 12 C10 6.7687 -18.9949 2.5857 C.2 1 noname 0.1329 13 C11 7.5867 -20.5999 1.3826 C.2 1 noname 0.0819 14 C12 9.9117 -17.0839 1.9597 C.2 1 noname -0.0434 15 O2 6.4056 -18.2879 3.5537 O.2 1 noname -0.2623 16 N1 6.3427 -18.8449 1.3087 N.3 1 noname -0.1443 17 O3 8.2067 -21.6089 0.9827 O.2 1 noname -0.2802 18 N2 6.8286 -19.8199 0.6077 N.3 1 noname 0.0467 19 C13 9.6997 -17.6918 0.7047 C.2 1 noname -0.0497 20 C14 9.8017 -15.6828 2.0707 C.2 1 noname -0.0497 21 C15 5.5476 -17.8648 0.8057 C.2 1 noname -0.0127 22 C16 9.3706 -16.9128 -0.4181 C.2 1 noname -0.0585 23 C17 9.4806 -14.9018 0.9468 C.2 1 noname -0.0585 24 C18 4.4776 -18.1928 -0.0532 C.2 1 noname -0.0288 25 C19 5.7936 -16.5068 1.1028 C.2 1 noname -0.0288 26 C20 9.2606 -15.5177 -0.2971 C.2 1 noname -0.0611 27 C21 3.6625 -17.1847 -0.5961 C.2 1 noname -0.0516 28 C22 4.9805 -15.4977 0.5588 C.2 1 noname -0.0516 29 C23 3.9125 -15.8367 -0.2891 C.2 1 noname -0.0600 30 H1 8.1009 -21.7891 5.8736 H 1 noname 0.0645 31 H2 8.9789 -18.5810 8.4506 H 1 noname 0.0639 32 H3 9.3148 -17.1430 6.5427 H 1 noname 0.0650 33 H4 8.9387 -21.3400 3.4546 H 1 noname 0.0639 34 H5 11.1188 -17.5429 3.6287 H 1 noname 0.0623 35 H6 10.3437 -18.9419 2.8727 H 1 noname 0.0623 36 H7 6.6706 -19.9629 -0.3372 H 1 noname 0.1520 37 H8 9.7687 -18.7058 0.6088 H 1 noname 0.0626 38 H9 9.9476 -15.2318 2.9738 H 1 noname 0.0626 39 H10 9.2066 -17.3608 -1.3201 H 1 noname 0.0622 40 H11 9.4006 -13.8887 1.0358 H 1 noname 0.0622 41 H12 4.2885 -19.1697 -0.2831 H 1 noname 0.0639 42 H13 6.5715 -16.2497 1.7118 H 1 noname 0.0639 43 H14 9.0195 -14.9517 -1.1111 H 1 noname 0.0622 44 H15 2.8884 -17.4307 -1.2131 H 1 noname 0.0623 45 H16 5.1665 -14.5187 0.7788 H 1 noname 0.0623 46 H17 3.3204 -15.1046 -0.6811 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 2 7 4 31 1 8 5 7 2 9 5 8 1 10 6 7 1 11 6 32 1 12 7 9 1 13 8 10 2 14 8 33 1 15 9 11 1 16 10 12 1 17 10 13 1 18 11 14 1 19 11 34 1 20 11 35 1 21 12 15 2 22 12 16 1 23 13 17 2 24 13 18 1 25 14 19 2 26 14 20 1 27 16 21 1 28 16 18 1 29 18 36 1 30 19 22 1 31 19 37 1 32 20 23 2 33 20 38 1 34 21 24 2 35 21 25 1 36 22 26 2 37 22 39 1 38 23 26 1 39 23 40 1 40 24 27 1 41 24 41 1 42 25 28 2 43 25 42 1 44 26 43 1 45 27 29 2 46 27 44 1 47 28 29 1 48 28 45 1 49 29 46 1 @SUBSTRUCTURE 1 noname 1