@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4177 64 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.2634 1.6314 0.4530 Cl 1 noname -0.0766 2 C1 4.9083 2.0445 2.0640 C.2 1 noname 0.0158 3 C2 3.6802 1.7175 2.7011 C.2 1 noname 0.0269 4 C3 5.9043 2.7455 2.7711 C.2 1 noname -0.0208 5 C4 2.6692 1.0106 1.9971 C.2 1 noname 0.0579 6 C5 3.4792 2.1066 4.0541 C.2 1 noname 0.0158 7 C6 5.6952 3.1246 4.1042 C.2 1 noname -0.0362 8 C7 2.6261 -0.4083 1.9722 C.2 1 noname 0.1043 9 C8 1.6831 1.7216 1.3022 C.2 1 noname 0.0084 10 Cl2 2.0551 1.7716 4.9212 Cl 1 noname -0.0766 11 C9 4.4882 2.8076 4.7422 C.2 1 noname -0.0208 12 O1 3.5080 -1.0493 2.5912 O.2 1 noname -0.2741 13 N1 1.6340 -1.0783 1.2772 N.3 1 noname -0.1269 14 C10 0.6710 1.0437 0.5932 C.2 1 noname -0.0202 15 C11 0.6530 -0.3752 0.5862 C.2 1 noname 0.0051 16 C12 1.6260 -2.5173 1.2753 C.3 1 noname -0.0003 17 C13 -0.3189 1.7557 -0.1087 C.2 1 noname 0.0105 18 C14 -0.3750 -1.0241 -0.1356 C.2 1 noname -0.0086 19 N2 -1.2780 1.0827 -0.7856 N.2 1 noname -0.2660 20 C15 -1.3411 -0.2710 -0.8236 C.2 1 noname 0.0304 21 N3 -2.3131 -0.9030 -1.5156 N.3 1 noname -0.1085 22 C16 -3.3132 -0.2070 -2.2415 C.3 1 noname 0.0014 23 C17 -4.2503 -1.2130 -2.9235 C.3 1 noname -0.0402 24 C18 -5.3343 -0.4749 -3.7225 C.3 1 noname -0.0509 25 C19 -6.2624 -1.4759 -4.4274 C.3 1 noname -0.0403 26 C20 -7.3815 -0.7508 -5.1944 C.3 1 noname -0.0017 27 N4 -6.8625 0.2721 -6.1283 N.3 1 noname -0.3007 28 C21 -7.9856 1.0772 -6.6483 C.3 1 noname 0.0111 29 C22 -6.1335 -0.3427 -7.2573 C.3 1 noname 0.0111 30 C23 -7.4626 2.1672 -7.5953 C.3 1 noname 0.0108 31 C24 -5.6146 0.7472 -8.2073 C.3 1 noname 0.0108 32 N5 -6.7416 1.5483 -8.7223 N.3 1 noname -0.3037 33 C25 -6.2407 2.5943 -9.6312 C.3 1 noname -0.0132 34 H1 6.7902 2.9856 2.3231 H 1 noname 0.0638 35 H2 6.4222 3.6317 4.6102 H 1 noname 0.0623 36 H3 1.6971 2.7446 1.3082 H 1 noname 0.0638 37 H4 4.3551 3.0927 5.7143 H 1 noname 0.0638 38 H5 1.7109 -2.8832 0.2513 H 1 noname 0.0403 39 H6 0.6939 -2.8802 1.7103 H 1 noname 0.0403 40 H7 2.4479 -2.9492 1.8483 H 1 noname 0.0403 41 H8 -0.3230 2.7768 -0.1156 H 1 noname 0.0846 42 H9 -0.4250 -2.0421 -0.1666 H 1 noname 0.0673 43 H10 -2.3252 -1.8730 -1.5185 H 1 noname 0.1296 44 H11 -2.8462 0.4210 -3.0025 H 1 noname 0.0432 45 H12 -3.8933 0.4210 -1.5615 H 1 noname 0.0432 46 H13 -3.6713 -1.8439 -3.6005 H 1 noname 0.0279 47 H14 -4.7233 -1.8399 -2.1655 H 1 noname 0.0279 48 H15 -5.9224 0.1461 -3.0444 H 1 noname 0.0267 49 H16 -4.8574 0.1631 -4.4674 H 1 noname 0.0267 50 H17 -5.6824 -2.0918 -5.1134 H 1 noname 0.0279 51 H18 -6.7194 -2.1268 -3.6803 H 1 noname 0.0279 52 H19 -7.9765 -1.4868 -5.7383 H 1 noname 0.0430 53 H20 -8.0235 -0.2648 -4.4583 H 1 noname 0.0430 54 H21 -8.6896 0.4402 -7.1873 H 1 noname 0.0443 55 H22 -8.5056 1.5593 -5.8193 H 1 noname 0.0443 56 H23 -6.7906 -1.0187 -7.8092 H 1 noname 0.0443 57 H24 -5.2756 -0.9027 -6.8882 H 1 noname 0.0443 58 H25 -8.3106 2.7393 -7.9732 H 1 noname 0.0443 59 H26 -6.8006 2.8363 -7.0412 H 1 noname 0.0443 60 H27 -5.0956 0.2703 -9.0392 H 1 noname 0.0443 61 H28 -4.9116 1.3853 -7.6682 H 1 noname 0.0443 62 H29 -5.7157 2.1324 -10.4682 H 1 noname 0.0394 63 H30 -7.0797 3.1724 -10.0222 H 1 noname 0.0394 64 H31 -5.5587 3.2634 -9.1062 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 34 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 35 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 36 1 18 11 37 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 38 1 25 16 39 1 26 16 40 1 27 17 19 2 28 17 41 1 29 18 20 2 30 18 42 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 43 1 35 22 23 1 36 22 44 1 37 22 45 1 38 23 24 1 39 23 46 1 40 23 47 1 41 24 25 1 42 24 48 1 43 24 49 1 44 25 26 1 45 25 50 1 46 25 51 1 47 26 27 1 48 26 52 1 49 26 53 1 50 27 28 1 51 27 29 1 52 28 30 1 53 28 54 1 54 28 55 1 55 29 31 1 56 29 56 1 57 29 57 1 58 30 32 1 59 30 58 1 60 30 59 1 61 31 32 1 62 31 60 1 63 31 61 1 64 32 33 1 65 33 62 1 66 33 63 1 67 33 64 1 @SUBSTRUCTURE 1 noname 1