@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4052 40 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.9194 1.9657 0.3572 Cl 1 noname -0.0766 2 C1 4.5754 2.4788 1.9411 C.2 1 noname 0.0159 3 C2 3.3504 2.1958 2.6042 C.2 1 noname 0.0269 4 C3 5.5783 3.2168 2.5992 C.2 1 noname -0.0208 5 C4 2.3334 1.4489 1.9542 C.2 1 noname 0.0606 6 C5 3.1593 2.6659 3.9332 C.2 1 noname 0.0159 7 C6 5.3792 3.6758 3.9082 C.2 1 noname -0.0360 8 C7 2.2693 0.0320 2.0533 C.2 1 noname 0.1104 9 C8 1.3564 2.1139 1.1993 C.2 1 noname 0.0176 10 Cl2 1.7403 2.3860 4.8281 Cl 1 noname -0.0766 11 C9 4.1762 3.4009 4.5721 C.2 1 noname -0.0208 12 O1 3.1292 -0.5728 2.7373 O.2 1 noname -0.2727 13 N1 1.2673 -0.6778 1.4204 N.3 1 noname -0.1002 14 C10 0.3354 1.3850 0.5574 C.2 1 noname 0.0071 15 C11 0.3043 -0.0228 0.6794 C.2 1 noname 0.0574 16 C12 1.2143 -2.1086 1.5394 C.3 1 noname 0.0126 17 C13 -0.6696 1.9990 -0.2094 C.2 1 noname 0.0248 18 N2 -0.6836 -0.7127 0.0545 N.2 1 noname -0.2119 19 C14 0.1482 -2.5306 2.5654 C.3 1 noname -0.0397 20 N3 -1.6245 1.2461 -0.8033 N.2 1 noname -0.2385 21 C15 -1.6396 -0.0997 -0.6793 C.2 1 noname 0.0860 22 C16 0.1282 -4.0585 2.7205 C.3 1 noname -0.0549 23 N4 -2.5926 -0.8206 -1.2763 N.3 1 noname -0.0800 24 C17 -0.9207 -4.4814 3.7555 C.3 1 noname -0.0653 25 H1 6.4622 3.4258 2.1323 H 1 noname 0.0638 26 H2 6.1111 4.2088 4.3792 H 1 noname 0.0623 27 H3 1.3823 3.1319 1.1134 H 1 noname 0.0638 28 H4 4.0502 3.7419 5.5271 H 1 noname 0.0638 29 H5 0.9852 -2.5586 0.5716 H 1 noname 0.0440 30 H6 2.1742 -2.5176 1.8625 H 1 noname 0.0440 31 H7 -0.6876 3.0140 -0.3233 H 1 noname 0.0848 32 H8 0.3802 -2.0736 3.5285 H 1 noname 0.0280 33 H9 -0.8347 -2.1906 2.2375 H 1 noname 0.0280 34 H10 -0.1108 -4.5164 1.7596 H 1 noname 0.0264 35 H11 1.1101 -4.4024 3.0465 H 1 noname 0.0264 36 H12 -2.5967 -1.7855 -1.1842 H 1 noname 0.1273 37 H13 -3.2757 -0.3776 -1.8012 H 1 noname 0.1273 38 H14 -0.9257 -5.5683 3.8435 H 1 noname 0.0230 39 H15 -0.6798 -4.0434 4.7245 H 1 noname 0.0230 40 H16 -1.9087 -4.1424 3.4395 H 1 noname 0.0230 @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 41 24 39 1 42 24 40 1 @SUBSTRUCTURE 1 noname 1