@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446254 48 51 1 SMALL USER_CHARGES @ATOM 1 F1 19.9621 4.0050 4.4410 F 1 noname -0.1590 2 C1 20.6790 2.9711 4.7780 C.2 1 noname 0.0570 3 C2 21.8899 3.0881 5.5081 C.2 1 noname 0.0476 4 C3 20.2050 1.7091 4.3811 C.2 1 noname 0.0085 5 C4 22.5928 1.9002 5.8201 C.2 1 noname 0.0167 6 C5 22.4728 4.3821 5.9651 C.3 1 noname 0.4189 7 C6 20.9199 0.5472 4.7061 C.2 1 noname -0.0150 8 C7 22.1138 0.6283 5.4412 C.2 1 noname -0.0152 9 F2 21.7508 5.5091 5.6521 F 1 noname -0.1660 10 F3 22.6068 4.3801 7.3341 F 1 noname -0.1660 11 F4 23.7188 4.5551 5.4121 F 1 noname -0.1660 12 N1 22.7627 -0.5366 5.7072 N.3 1 noname -0.1266 13 C8 23.4857 -0.8385 6.8212 C.2 1 noname 0.1199 14 O1 23.6436 -0.0175 7.7522 O.2 1 noname -0.2544 15 N2 24.0766 -2.0454 6.9913 N.3 1 noname -0.1261 16 C9 24.0216 -3.0913 6.1294 C.2 1 noname -0.0184 17 C10 22.8026 -3.5983 5.6344 C.2 1 noname -0.0296 18 C11 25.2235 -3.7243 5.7664 C.2 1 noname -0.0296 19 C12 22.7916 -4.7032 4.7675 C.2 1 noname -0.0378 20 C13 25.2135 -4.8292 4.8975 C.2 1 noname -0.0378 21 C14 23.9975 -5.3271 4.3795 C.2 1 noname -0.0389 22 C15 23.9865 -6.4561 3.5156 C.2 1 noname -0.0235 23 C16 23.4564 -6.4370 2.1907 C.2 1 noname -0.0010 24 C17 24.5194 -7.6620 4.0226 C.2 1 noname -0.0332 25 C18 23.4514 -7.6379 1.4177 C.2 1 noname -0.0451 26 C19 22.9514 -5.2570 1.5947 C.2 1 noname -0.0450 27 C20 24.5184 -8.8349 3.2557 C.2 1 noname -0.0509 28 C21 22.9164 -7.6089 0.1098 C.2 1 noname 0.0272 29 C22 23.9813 -8.8248 1.9628 C.2 1 noname -0.0304 30 C23 22.4374 -5.2890 0.2918 C.2 1 noname -0.0069 31 N3 22.4343 -6.4509 -0.3990 N.2 1 noname -0.2697 32 N4 22.8603 -8.6918 -0.6840 N.3 1 noname -0.1165 33 H1 19.3350 1.6312 3.8511 H 1 noname 0.0653 34 H2 23.4738 1.9702 6.3301 H 1 noname 0.0646 35 H3 20.5619 -0.3616 4.4092 H 1 noname 0.0640 36 H4 22.6667 -1.2425 5.0513 H 1 noname 0.1385 37 H5 24.6206 -2.1544 7.7863 H 1 noname 0.1385 38 H6 21.9186 -3.1683 5.9104 H 1 noname 0.0639 39 H7 26.1125 -3.3802 6.1314 H 1 noname 0.0639 40 H8 21.8955 -5.0551 4.4255 H 1 noname 0.0629 41 H9 26.1004 -5.2672 4.6435 H 1 noname 0.0629 42 H10 24.9053 -7.7009 4.9676 H 1 noname 0.0629 43 H11 22.9554 -4.3670 2.0928 H 1 noname 0.0645 44 H12 24.9033 -9.6968 3.6417 H 1 noname 0.0623 45 H13 23.9873 -9.6908 1.4218 H 1 noname 0.0630 46 H14 22.0693 -4.4400 -0.1360 H 1 noname 0.0840 47 H15 22.4823 -8.6138 -1.5729 H 1 noname 0.1258 48 H16 23.1923 -9.5457 -0.3710 H 1 noname 0.1258 @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 33 1 8 5 8 2 9 5 34 1 10 6 9 1 11 6 10 1 12 6 11 1 13 7 8 1 14 7 35 1 15 8 12 1 16 12 13 1 17 12 36 1 18 13 14 2 19 13 15 1 20 15 16 1 21 15 37 1 22 16 17 2 23 16 18 1 24 17 19 1 25 17 38 1 26 18 20 2 27 18 39 1 28 19 21 2 29 19 40 1 30 20 21 1 31 20 41 1 32 21 22 1 33 22 23 1 34 22 24 2 35 23 25 1 36 23 26 2 37 24 27 1 38 24 42 1 39 25 28 2 40 25 29 1 41 26 30 1 42 26 43 1 43 27 29 2 44 27 44 1 45 28 31 1 46 28 32 1 47 29 45 1 48 30 31 2 49 30 46 1 50 32 47 1 51 32 48 1 @SUBSTRUCTURE 1 noname 1