@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4213 54 58 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.5082 4.7963 3.1958 Cl 1 noname -0.0766 2 C1 2.8932 4.3934 2.2968 C.2 1 noname 0.0159 3 C2 3.0141 3.1924 1.5449 C.2 1 noname 0.0269 4 C3 3.9541 5.3194 2.3189 C.2 1 noname -0.0208 5 C4 1.9531 2.2504 1.5169 C.2 1 noname 0.0605 6 C5 4.2151 2.9454 0.8249 C.2 1 noname 0.0159 7 C6 5.1331 5.0665 1.6049 C.2 1 noname -0.0361 8 C7 1.8560 1.2035 2.4750 C.2 1 noname 0.1098 9 C8 0.9700 2.3385 0.5200 C.2 1 noname 0.0185 10 Cl2 4.4750 1.5475 -0.1079 Cl 1 noname -0.0766 11 C9 5.2630 3.8855 0.8620 C.2 1 noname -0.0208 12 O1 2.7230 1.1085 3.3760 O.2 1 noname -0.2729 13 N1 0.8230 0.2905 2.4220 N.3 1 noname -0.1017 14 C10 -0.0819 1.4035 0.4730 C.2 1 noname 0.0150 15 C11 -0.1410 0.3736 1.4381 C.2 1 noname 0.0592 16 C12 0.7820 -0.7433 3.4161 C.3 1 noname 0.0012 17 C13 -1.0899 1.4456 -0.5049 C.2 1 noname 0.0267 18 N2 -1.1590 -0.5213 1.3711 N.2 1 noname -0.2013 19 N3 -2.0720 0.5146 -0.5038 N.2 1 noname -0.2282 20 C14 -2.1230 -0.4752 0.4182 C.2 1 noname 0.0903 21 N4 -3.1450 -1.3602 0.3412 N.3 1 noname 0.0254 22 C15 -3.3731 -2.4171 1.1643 C.2 1 noname -0.0600 23 C16 -2.3491 -3.2530 1.6613 C.2 1 noname -0.0561 24 C17 -4.7121 -2.7141 1.4863 C.2 1 noname -0.0561 25 C18 -2.6601 -4.3500 2.4823 C.2 1 noname -0.0659 26 C19 -5.0252 -3.8110 2.3063 C.2 1 noname -0.0659 27 C20 -3.9991 -4.6319 2.8084 C.2 1 noname -0.0521 28 N5 -4.3002 -5.6929 3.5934 N.3 1 noname -0.1363 29 C21 -4.3372 -5.5759 5.0144 C.3 1 noname 0.0267 30 C22 -4.5372 -6.9828 3.0344 C.3 1 noname 0.0267 31 C23 -3.3493 -6.5848 5.6195 C.3 1 noname 0.0599 32 C24 -3.5443 -7.9798 3.6535 C.3 1 noname 0.0599 33 O2 -3.5964 -7.8828 5.0775 O.3 1 noname -0.3786 34 H1 3.8781 6.1854 2.8539 H 1 noname 0.0638 35 H2 5.8980 5.7425 1.6259 H 1 noname 0.0623 36 H3 1.0180 3.0845 -0.1789 H 1 noname 0.0638 37 H4 6.1300 3.7185 0.3480 H 1 noname 0.0638 38 H5 0.7119 -0.2923 4.4081 H 1 noname 0.0404 39 H6 1.6979 -1.3353 3.3641 H 1 noname 0.0404 40 H7 -0.0650 -1.4193 3.2921 H 1 noname 0.0404 41 H8 -1.0890 2.1746 -1.2198 H 1 noname 0.0848 42 H9 -3.8041 -1.1941 -0.3496 H 1 noname 0.1373 43 H10 -1.3741 -3.0710 1.4223 H 1 noname 0.0639 44 H11 -5.4662 -2.1280 1.1244 H 1 noname 0.0639 45 H12 -1.9112 -4.9469 2.8374 H 1 noname 0.0639 46 H13 -5.9992 -4.0120 2.5354 H 1 noname 0.0639 47 H14 -4.0763 -4.5698 5.3505 H 1 noname 0.0458 48 H15 -5.3443 -5.8118 5.3635 H 1 noname 0.0458 49 H16 -4.4223 -6.9878 1.9485 H 1 noname 0.0458 50 H17 -5.5523 -7.2968 3.2815 H 1 noname 0.0458 51 H18 -2.3284 -6.2798 5.3855 H 1 noname 0.0579 52 H19 -3.4743 -6.6138 6.7025 H 1 noname 0.0579 53 H20 -2.5343 -7.7497 3.3086 H 1 noname 0.0579 54 H21 -3.8043 -8.9927 3.3476 H 1 noname 0.0579 @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 19 20 1 31 20 21 1 32 21 22 1 33 21 42 1 34 22 23 2 35 22 24 1 36 23 25 1 37 23 43 1 38 24 26 2 39 24 44 1 40 25 27 2 41 25 45 1 42 26 27 1 43 26 46 1 44 27 28 1 45 28 29 1 46 28 30 1 47 29 31 1 48 29 47 1 49 29 48 1 50 30 32 1 51 30 49 1 52 30 50 1 53 31 33 1 54 31 51 1 55 31 52 1 56 32 33 1 57 32 53 1 58 32 54 1 @SUBSTRUCTURE 1 noname 1