@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4192 55 58 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.8046 1.8949 4.7872 Cl 1 noname -0.0766 2 C1 3.2846 2.1410 3.9862 C.2 1 noname 0.0157 3 C2 3.5426 1.6870 2.6633 C.2 1 noname 0.0268 4 C3 4.2826 2.8330 4.7003 C.2 1 noname -0.0208 5 C4 2.5445 0.9901 1.9363 C.2 1 noname 0.0570 6 C5 4.8155 1.9421 2.0813 C.2 1 noname 0.0157 7 C6 5.5326 3.0791 4.1163 C.2 1 noname -0.0363 8 C7 2.4554 -0.4288 1.9683 C.2 1 noname 0.1017 9 C8 1.6074 1.6981 1.1663 C.2 1 noname 0.0079 10 Cl2 5.2385 1.4491 0.5103 Cl 1 noname -0.0766 11 C9 5.7975 2.6352 2.8143 C.2 1 noname -0.0208 12 O1 3.2554 -1.1248 2.6324 O.2 1 noname -0.2753 13 N1 1.4804 -1.0688 1.2654 N.3 1 noname -0.1329 14 C10 0.6013 1.0111 0.4474 C.2 1 noname -0.0215 15 C11 0.5583 -0.4018 0.5144 C.2 1 noname 0.0038 16 C12 -0.3616 1.6772 -0.3315 C.2 1 noname 0.0101 17 C13 -0.4307 -1.1107 -0.1855 C.2 1 noname -0.0100 18 N2 -1.3037 0.9583 -0.9924 N.2 1 noname -0.2668 19 C14 -1.3707 -0.3967 -0.9474 C.2 1 noname 0.0300 20 N3 -2.3268 -1.0716 -1.6144 N.3 1 noname -0.1085 21 C15 -3.3399 -0.4366 -2.3784 C.3 1 noname 0.0026 22 C16 -4.2790 -1.4816 -3.0033 C.3 1 noname -0.0273 23 C17 -5.0671 -2.2715 -1.9403 C.3 1 noname -0.0005 24 N4 -4.1861 -3.0245 -1.0232 N.3 1 noname -0.3006 25 C18 -3.5922 -4.2055 -1.6832 C.3 1 noname 0.0111 26 C19 -4.9372 -3.4545 0.1708 C.3 1 noname 0.0111 27 C20 -2.6512 -4.9285 -0.7081 C.3 1 noname 0.0108 28 C21 -3.9972 -4.1744 1.1478 C.3 1 noname 0.0108 29 N5 -3.3973 -5.3515 0.4919 N.3 1 noname -0.3037 30 C22 -2.4903 -6.0394 1.4279 C.3 1 noname -0.0132 31 H1 4.1076 3.1651 5.6504 H 1 noname 0.0638 32 H2 6.2496 3.5811 4.6403 H 1 noname 0.0623 33 H3 1.6494 2.7192 1.1274 H 1 noname 0.0638 34 H4 6.7155 2.8232 2.4064 H 1 noname 0.0638 35 H5 1.4433 -2.0368 1.3054 H 1 noname 0.1374 36 H6 -0.3627 2.6963 -0.4034 H 1 noname 0.0846 37 H7 -0.4687 -2.1297 -0.1384 H 1 noname 0.0673 38 H8 -2.3419 -2.0396 -1.5493 H 1 noname 0.1296 39 H9 -2.8800 0.1453 -3.1793 H 1 noname 0.0433 40 H10 -3.9210 0.2324 -1.7413 H 1 noname 0.0433 41 H11 -4.9950 -0.9595 -3.6393 H 1 noname 0.0293 42 H12 -3.7030 -2.1626 -3.6283 H 1 noname 0.0293 43 H13 -5.6551 -1.5525 -1.3672 H 1 noname 0.0431 44 H14 -5.7551 -2.9565 -2.4403 H 1 noname 0.0431 45 H15 -3.0102 -3.9004 -2.5512 H 1 noname 0.0443 46 H16 -4.3762 -4.8935 -2.0041 H 1 noname 0.0443 47 H17 -5.7492 -4.1264 -0.1141 H 1 noname 0.0443 48 H18 -5.3572 -2.5824 0.6738 H 1 noname 0.0443 49 H19 -2.2342 -5.8034 -1.2071 H 1 noname 0.0443 50 H20 -1.8372 -4.2554 -0.4310 H 1 noname 0.0443 51 H21 -4.5723 -4.4944 2.0169 H 1 noname 0.0443 52 H22 -3.2182 -3.4814 1.4709 H 1 noname 0.0443 53 H23 -3.0473 -6.3594 2.3100 H 1 noname 0.0394 54 H24 -2.0643 -6.9194 0.9450 H 1 noname 0.0394 55 H25 -1.6823 -5.3734 1.7370 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 31 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 32 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 33 1 18 11 34 1 19 13 15 1 20 13 35 1 21 14 16 1 22 14 15 2 23 15 17 1 24 16 18 2 25 16 36 1 26 17 19 2 27 17 37 1 28 18 19 1 29 19 20 1 30 20 21 1 31 20 38 1 32 21 22 1 33 21 39 1 34 21 40 1 35 22 23 1 36 22 41 1 37 22 42 1 38 23 24 1 39 23 43 1 40 23 44 1 41 24 25 1 42 24 26 1 43 25 27 1 44 25 45 1 45 25 46 1 46 26 28 1 47 26 47 1 48 26 48 1 49 27 29 1 50 27 49 1 51 27 50 1 52 28 29 1 53 28 51 1 54 28 52 1 55 29 30 1 56 30 53 1 57 30 54 1 58 30 55 1 @SUBSTRUCTURE 1 noname 1