@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4214 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.8751 1.4165 1.2393 Cl 1 noname -0.0766 2 C1 4.4151 3.0535 1.2434 C.2 1 noname 0.0159 3 C2 3.0611 3.4835 1.2964 C.2 1 noname 0.0269 4 C3 5.4530 4.0035 1.1904 C.2 1 noname -0.0208 5 C4 2.0061 2.5356 1.3515 C.2 1 noname 0.0605 6 C5 2.7780 4.8775 1.2965 C.2 1 noname 0.0159 7 C6 5.1629 5.3745 1.1915 C.2 1 noname -0.0361 8 C7 1.5121 2.0366 2.5875 C.2 1 noname 0.1098 9 C8 1.4241 2.0736 0.1626 C.2 1 noname 0.0185 10 Cl2 1.2001 5.5095 1.3605 Cl 1 noname -0.0766 11 C9 3.8319 5.8095 1.2435 C.2 1 noname -0.0208 12 O1 2.0180 2.4387 3.6625 O.2 1 noname -0.2729 13 N1 0.4831 1.1187 2.6185 N.3 1 noname -0.1017 14 C10 0.3731 1.1367 0.2016 C.2 1 noname 0.0152 15 C11 -0.0929 0.6628 1.4487 C.2 1 noname 0.0592 16 C12 0.0331 0.6558 3.8985 C.3 1 noname 0.0012 17 C13 -0.2428 0.6448 -0.9591 C.2 1 noname 0.0267 18 N2 -1.1079 -0.2390 1.4607 N.2 1 noname -0.2011 19 N3 -1.2499 -0.2530 -0.8591 N.2 1 noname -0.2280 20 C14 -1.6989 -0.7080 0.3338 C.2 1 noname 0.0903 21 N4 -2.7139 -1.6069 0.2968 N.3 1 noname 0.0326 22 C15 -3.3690 -2.2358 1.3148 C.2 1 noname -0.0121 23 C16 -4.3880 -3.1247 0.9269 C.2 1 noname -0.0394 24 C17 -3.1120 -2.0827 2.6938 C.2 1 noname -0.0394 25 C18 -5.1360 -3.8306 1.8839 C.2 1 noname -0.0166 26 C19 -3.8620 -2.7886 3.6488 C.2 1 noname -0.0166 27 C20 -4.9090 -3.6586 3.2689 C.2 1 noname -0.0317 28 C21 -5.6660 -4.4115 4.2160 C.2 1 noname 0.0095 29 O2 -6.2660 -5.4254 3.7860 O.2 1 noname -0.2955 30 N5 -5.7861 -4.1744 5.5699 N.3 1 noname -0.0687 31 C22 -5.6751 -2.8715 6.1680 C.3 1 noname 0.0032 32 C23 -6.1341 -5.2663 6.4369 C.3 1 noname 0.0032 33 C24 -6.9751 -2.4514 6.8730 C.3 1 noname -0.0519 34 C25 -5.0422 -6.3482 6.4500 C.3 1 noname -0.0519 35 H1 6.4298 3.7065 1.1525 H 1 noname 0.0638 36 H2 5.9208 6.0565 1.1535 H 1 noname 0.0623 37 H3 1.7630 2.4187 -0.7382 H 1 noname 0.0638 38 H4 3.6399 6.8125 1.2426 H 1 noname 0.0638 39 H5 -0.3199 1.5028 4.4896 H 1 noname 0.0404 40 H6 0.8610 0.1799 4.4256 H 1 noname 0.0404 41 H7 -0.7798 -0.0660 3.8266 H 1 noname 0.0404 42 H8 0.0600 0.9588 -1.8820 H 1 noname 0.0848 43 H9 -3.0180 -1.8328 -0.5950 H 1 noname 0.1373 44 H10 -4.5920 -3.2656 -0.0629 H 1 noname 0.0639 45 H11 -2.3731 -1.4687 3.0238 H 1 noname 0.0639 46 H12 -5.8640 -4.4686 1.5570 H 1 noname 0.0631 47 H13 -3.6071 -2.6836 4.6308 H 1 noname 0.0631 48 H14 -4.8562 -2.8694 6.8880 H 1 noname 0.0432 49 H15 -5.4962 -2.0925 5.4300 H 1 noname 0.0432 50 H16 -6.2452 -4.9263 7.4649 H 1 noname 0.0432 51 H17 -7.0801 -5.7093 6.1220 H 1 noname 0.0432 52 H18 -6.9041 -1.4005 7.1580 H 1 noname 0.0243 53 H19 -7.8191 -2.5794 6.1941 H 1 noname 0.0243 54 H20 -7.1411 -3.0434 7.7720 H 1 noname 0.0243 55 H21 -5.3052 -7.1162 7.1780 H 1 noname 0.0243 56 H22 -4.9512 -6.8092 5.4671 H 1 noname 0.0243 57 H23 -4.0873 -5.9012 6.7300 H 1 noname 0.0243 @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 35 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 36 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 37 1 18 11 38 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 39 1 25 16 40 1 26 16 41 1 27 17 19 2 28 17 42 1 29 18 20 2 30 19 20 1 31 20 21 1 32 21 22 1 33 21 43 1 34 22 23 2 35 22 24 1 36 23 25 1 37 23 44 1 38 24 26 2 39 24 45 1 40 25 27 2 41 25 46 1 42 26 27 1 43 26 47 1 44 27 28 1 45 28 29 2 46 28 30 1 47 30 31 1 48 30 32 1 49 31 33 1 50 31 48 1 51 31 49 1 52 32 34 1 53 32 50 1 54 32 51 1 55 33 52 1 56 33 53 1 57 33 54 1 58 34 55 1 59 34 56 1 60 34 57 1 @SUBSTRUCTURE 1 noname 1