@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4061 38 40 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.9046 1.9598 0.3561 Cl 1 noname -0.0766 2 C1 4.5456 2.4818 1.9331 C.2 1 noname 0.0159 3 C2 3.3146 2.2009 2.5881 C.2 1 noname 0.0269 4 C3 5.5395 3.2288 2.5951 C.2 1 noname -0.0208 5 C4 2.3036 1.4500 1.9322 C.2 1 noname 0.0606 6 C5 3.1105 2.6789 3.9121 C.2 1 noname 0.0159 7 C6 5.3274 3.6969 3.8991 C.2 1 noname -0.0360 8 C7 2.2315 0.0341 2.0452 C.2 1 noname 0.1104 9 C8 1.3396 2.1130 1.1603 C.2 1 noname 0.0176 10 Cl2 1.6856 2.4000 4.7971 Cl 1 noname -0.0766 11 C9 4.1194 3.4229 4.5541 C.2 1 noname -0.0208 12 O1 3.0824 -0.5677 2.7422 O.2 1 noname -0.2727 13 N1 1.2315 -0.6757 1.4103 N.3 1 noname -0.1002 14 C10 0.3206 1.3841 0.5164 C.2 1 noname 0.0071 15 C11 0.2795 -0.0217 0.6534 C.2 1 noname 0.0574 16 C12 1.1685 -2.1056 1.5414 C.3 1 noname 0.0148 17 C13 -0.6723 1.9971 -0.2654 C.2 1 noname 0.0248 18 N2 -0.7084 -0.7116 0.0275 N.2 1 noname -0.2119 19 C14 0.0745 -2.5165 2.5434 C.3 1 noname -0.0161 20 N3 -1.6293 1.2442 -0.8583 N.2 1 noname -0.2385 21 C15 -1.6554 -0.1006 -0.7183 C.2 1 noname 0.0860 22 C16 0.0385 -4.0394 2.7244 C.3 1 noname 0.0444 23 N4 -2.6104 -0.8215 -1.3122 N.3 1 noname -0.0800 24 O2 -0.2815 -4.6703 1.4916 O.3 1 noname -0.3962 25 H1 6.4264 3.4379 2.1341 H 1 noname 0.0638 26 H2 6.0523 4.2379 4.3711 H 1 noname 0.0623 27 H3 1.3715 3.1310 1.0663 H 1 noname 0.0638 28 H4 3.9834 3.7720 5.5051 H 1 noname 0.0638 29 H5 0.9625 -2.5615 0.5705 H 1 noname 0.0441 30 H6 2.1174 -2.5165 1.8914 H 1 noname 0.0441 31 H7 -0.6834 3.0101 -0.3924 H 1 noname 0.0848 32 H8 0.2804 -2.0515 3.5074 H 1 noname 0.0303 33 H9 -0.9004 -2.1805 2.1885 H 1 noname 0.0303 34 H10 1.0104 -4.3913 3.0715 H 1 noname 0.0563 35 H11 -0.7205 -4.2953 3.4645 H 1 noname 0.0563 36 H12 -2.6234 -1.7844 -1.2062 H 1 noname 0.1273 37 H13 -3.2874 -0.3785 -1.8451 H 1 noname 0.1273 38 H14 -0.3205 -5.6492 1.5356 H 1 noname 0.2100 @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 32 1 32 19 33 1 33 20 21 1 34 21 23 1 35 22 24 1 36 22 34 1 37 22 35 1 38 23 36 1 39 23 37 1 40 24 38 1 @SUBSTRUCTURE 1 noname 1