@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4053 40 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.9211 1.7876 0.4466 Cl 1 noname -0.0766 2 C1 4.5461 2.3576 2.0046 C.2 1 noname 0.0159 3 C2 3.2951 2.1267 2.6407 C.2 1 noname 0.0269 4 C3 5.5490 3.0886 2.6697 C.2 1 noname -0.0208 5 C4 2.2791 1.3867 1.9807 C.2 1 noname 0.0606 6 C5 3.0790 2.6417 3.9476 C.2 1 noname 0.0159 7 C6 5.3250 3.5936 3.9577 C.2 1 noname -0.0360 8 C7 2.2160 -0.0311 2.0648 C.2 1 noname 0.1104 9 C8 1.3121 2.0588 1.2198 C.2 1 noname 0.0176 10 Cl2 1.6290 2.4247 4.8097 Cl 1 noname -0.0766 11 C9 4.0960 3.3707 4.5937 C.2 1 noname -0.0208 12 O1 3.0839 -0.6430 2.7318 O.2 1 noname -0.2727 13 N1 1.2280 -0.7360 1.4038 N.3 1 noname -0.1001 14 C10 0.3011 1.3358 0.5569 C.2 1 noname 0.0071 15 C11 0.2730 -0.0730 0.6609 C.2 1 noname 0.0574 16 C12 1.1880 -2.1729 1.4849 C.3 1 noname 0.0150 17 C13 -0.6958 1.9579 -0.2130 C.2 1 noname 0.0248 18 N2 -0.7109 -0.7569 0.0220 N.2 1 noname -0.2119 19 C14 1.6629 -2.8408 0.1770 C.3 1 noname -0.0333 20 N3 -1.6458 1.2110 -0.8229 N.2 1 noname -0.2385 21 C15 -1.6619 -0.1369 -0.7118 C.2 1 noname 0.0860 22 C16 3.1198 -2.4638 -0.1378 C.3 1 noname -0.0615 23 C17 1.5409 -4.3677 0.3041 C.3 1 noname -0.0615 24 N4 -2.6099 -0.8518 -1.3227 N.3 1 noname -0.0800 25 H1 6.4509 3.2606 2.2237 H 1 noname 0.0638 26 H2 6.0559 4.1227 4.4337 H 1 noname 0.0623 27 H3 1.3381 3.0778 1.1469 H 1 noname 0.0638 28 H4 3.9509 3.7457 5.5327 H 1 noname 0.0638 29 H5 1.8149 -2.5448 2.2979 H 1 noname 0.0443 30 H6 0.1670 -2.4948 1.7020 H 1 noname 0.0443 31 H7 -0.7149 2.9739 -0.3159 H 1 noname 0.0848 32 H8 1.0319 -2.5168 -0.6508 H 1 noname 0.0310 33 H9 3.4518 -2.9927 -1.0307 H 1 noname 0.0233 34 H10 3.1938 -1.3907 -0.3158 H 1 noname 0.0233 35 H11 3.7628 -2.7327 0.7011 H 1 noname 0.0233 36 H12 1.8588 -4.8396 -0.6247 H 1 noname 0.0233 37 H13 2.1688 -4.7236 1.1221 H 1 noname 0.0233 38 H14 0.5039 -4.6366 0.5031 H 1 noname 0.0233 39 H15 -2.6160 -1.8167 -1.2397 H 1 noname 0.1273 40 H16 -3.2909 -0.4018 -1.8466 H 1 noname 0.1273 @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 25 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 26 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 27 1 18 11 28 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 19 1 25 16 29 1 26 16 30 1 27 17 20 2 28 17 31 1 29 18 21 2 30 19 22 1 31 19 23 1 32 19 32 1 33 20 21 1 34 21 24 1 35 22 33 1 36 22 34 1 37 22 35 1 38 23 36 1 39 23 37 1 40 23 38 1 41 24 39 1 42 24 40 1 @SUBSTRUCTURE 1 noname 1