@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3454 46 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.5960 1.7898 -4.0303 Cl 1 noname -0.0776 2 C1 3.6739 2.4159 -2.8723 C.2 1 noname 0.0091 3 C2 3.4548 2.3249 -1.4703 C.2 1 noname 0.0251 4 C3 4.8268 3.0559 -3.3652 C.2 1 noname -0.0220 5 C4 4.4147 2.8890 -0.5843 C.2 1 noname 0.0091 6 C5 2.2969 1.6810 -0.9613 C.2 1 noname -0.0074 7 C6 5.7658 3.6080 -2.4842 C.2 1 noname -0.0426 8 Cl2 4.2707 2.8350 1.1086 Cl 1 noname -0.0776 9 C7 5.5606 3.5250 -1.1002 C.2 1 noname -0.0220 10 C8 2.2178 0.2751 -0.8352 C.2 1 noname 0.0526 11 C9 1.1808 2.4481 -0.5652 C.2 1 noname -0.0047 12 N1 1.0918 -0.3027 -0.3472 N.2 1 noname -0.2208 13 N2 3.2327 -0.5327 -1.1812 N.3 1 noname -0.1126 14 C10 0.0298 1.8181 -0.0612 C.2 1 noname -0.0226 15 C11 0.0068 0.4103 0.0388 C.2 1 noname 0.0525 16 C12 -1.1181 2.5102 0.3567 C.2 1 noname 0.0249 17 N3 -1.0881 -0.2216 0.5198 N.2 1 noname -0.1940 18 N4 -2.1841 1.8212 0.8308 N.2 1 noname -0.2270 19 C13 -2.1841 0.4694 0.9169 C.2 1 noname 0.0980 20 N5 -3.2752 -0.1505 1.4009 N.3 1 noname -0.0682 21 C14 -3.3692 -1.5604 1.5280 C.3 1 noname 0.0041 22 C15 -4.7182 -1.9463 2.1530 C.3 1 noname -0.0273 23 C16 -4.8393 -1.4043 3.5880 C.3 1 noname -0.0012 24 N6 -6.0443 -1.9212 4.2711 N.3 1 noname -0.3092 25 C17 -5.9843 -1.5652 5.7011 C.3 1 noname -0.0136 26 C18 -7.2773 -1.3592 3.6861 C.3 1 noname -0.0136 27 H1 4.9928 3.1280 -4.3712 H 1 noname 0.0638 28 H2 6.5987 4.0710 -2.8491 H 1 noname 0.0623 29 H3 6.2566 3.9320 -0.4732 H 1 noname 0.0638 30 H4 1.2088 3.4671 -0.6432 H 1 noname 0.0638 31 H5 3.1407 -1.4916 -1.0791 H 1 noname 0.1258 32 H6 4.0546 -0.1566 -1.5331 H 1 noname 0.1258 33 H7 -1.1572 3.5292 0.3078 H 1 noname 0.0848 34 H8 -4.0272 0.3955 1.6770 H 1 noname 0.1312 35 H9 -3.2912 -2.0203 0.5410 H 1 noname 0.0433 36 H10 -2.5603 -1.9333 2.1590 H 1 noname 0.0433 37 H11 -5.5212 -1.5483 1.5331 H 1 noname 0.0293 38 H12 -4.7952 -3.0343 2.1761 H 1 noname 0.0293 39 H13 -3.9553 -1.7242 4.1411 H 1 noname 0.0430 40 H14 -4.8593 -0.3133 3.5661 H 1 noname 0.0430 41 H15 -6.8634 -1.9571 6.2161 H 1 noname 0.0394 42 H16 -5.0944 -2.0042 6.1541 H 1 noname 0.0394 43 H17 -5.9514 -0.4812 5.8231 H 1 noname 0.0394 44 H18 -8.1433 -1.7011 4.2542 H 1 noname 0.0394 45 H19 -7.2463 -0.2682 3.7062 H 1 noname 0.0394 46 H20 -7.3913 -1.6961 2.6572 H 1 noname 0.0394 @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 27 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 28 1 14 9 29 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 30 1 19 12 15 1 20 13 31 1 21 13 32 1 22 14 16 2 23 14 15 1 24 15 17 2 25 16 18 1 26 16 33 1 27 17 19 1 28 18 19 2 29 19 20 1 30 20 21 1 31 20 34 1 32 21 22 1 33 21 35 1 34 21 36 1 35 22 23 1 36 22 37 1 37 22 38 1 38 23 24 1 39 23 39 1 40 23 40 1 41 24 25 1 42 24 26 1 43 25 41 1 44 25 42 1 45 25 43 1 46 26 44 1 47 26 45 1 48 26 46 1 @SUBSTRUCTURE 1 noname 1