@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442162 52 56 1 SMALL USER_CHARGES @ATOM 1 F1 6.5456 -9.7858 1.3938 F 1 noname -0.1595 2 C1 6.8315 -8.5148 1.5059 C.2 1 noname 0.0487 3 C2 6.1425 -7.5148 0.7729 C.2 1 noname 0.0127 4 C3 7.8764 -8.1358 2.3679 C.2 1 noname 0.0278 5 C4 5.0695 -7.8328 -0.0949 C.2 1 noname -0.0071 6 C5 6.5174 -6.1608 0.9489 C.2 1 noname -0.0227 7 C6 8.2504 -6.8028 2.5309 C.2 1 noname 0.0015 8 C7 8.7014 -9.0128 3.1859 C.3 1 noname -0.0096 9 C8 4.8314 -7.4168 -1.4079 C.2 1 noname -0.0218 10 C9 3.9745 -8.6387 0.2320 C.2 1 noname -0.0883 11 C10 7.5654 -5.8018 1.8149 C.2 1 noname -0.0325 12 N1 9.2793 -6.7118 3.4140 N.3 1 noname -0.1270 13 C11 9.6613 -8.0168 3.8609 C.3 1 noname 0.0151 14 C12 5.5404 -6.6447 -2.3458 C.2 1 noname 0.0452 15 C13 3.6124 -7.9587 -1.8048 C.2 1 noname 0.0930 16 N2 3.1114 -8.6967 -0.8009 N.3 1 noname -0.0061 17 C14 9.8823 -5.5678 3.8720 C.2 1 noname 0.1363 18 N3 4.9834 -6.4387 -3.5667 N.2 1 noname -0.2682 19 N4 6.7503 -6.1227 -2.1088 N.3 1 noname -0.1119 20 N5 3.0954 -7.7306 -3.0337 N.2 1 noname -0.2560 21 C15 1.8844 -9.4116 -0.8308 C.3 1 noname -0.0559 22 O1 9.5082 -4.4337 3.4971 O.2 1 noname -0.2724 23 C16 10.9782 -5.5907 4.8590 C.3 1 noname 0.0643 24 C17 3.7794 -6.9606 -3.9167 C.2 1 noname 0.0499 25 C18 12.2321 -6.1237 4.3051 C.2 1 noname 0.0163 26 N6 12.7451 -7.2706 4.8171 N.2 1 noname -0.2130 27 C19 12.9220 -5.4767 3.2642 C.2 1 noname -0.0170 28 C20 13.8940 -7.8575 4.3831 C.2 1 noname 0.0503 29 C21 14.1120 -6.0406 2.7823 C.2 1 noname -0.0294 30 C22 14.6039 -7.2335 3.3362 C.2 1 noname 0.0096 31 C23 14.3339 -9.1175 5.0251 C.3 1 noname 0.4330 32 F2 15.5038 -9.6304 4.5132 F 1 noname -0.1645 33 F3 14.5279 -8.9064 6.3682 F 1 noname -0.1645 34 F4 13.3609 -10.0744 4.8722 F 1 noname -0.1645 35 H1 6.0214 -5.4208 0.4490 H 1 noname 0.0630 36 H2 8.0954 -9.5367 3.9259 H 1 noname 0.0331 37 H3 9.2493 -9.7237 2.5640 H 1 noname 0.0331 38 H4 3.8364 -9.1017 1.1310 H 1 noname 0.0798 39 H5 7.8133 -4.8188 1.9170 H 1 noname 0.0639 40 H6 10.6832 -8.2457 3.5550 H 1 noname 0.0443 41 H7 9.5722 -8.0987 4.9449 H 1 noname 0.0443 42 H8 7.1912 -5.6027 -2.7967 H 1 noname 0.1258 43 H9 7.1932 -6.2767 -1.2608 H 1 noname 0.1258 44 H10 1.7104 -9.9296 0.1141 H 1 noname 0.0436 45 H11 1.0614 -8.7176 -1.0078 H 1 noname 0.0436 46 H12 1.9114 -10.1475 -1.6357 H 1 noname 0.0436 47 H13 10.6651 -6.1917 5.7131 H 1 noname 0.0427 48 H14 11.1651 -4.5757 5.2141 H 1 noname 0.0427 49 H15 3.3953 -6.7826 -4.8446 H 1 noname 0.1062 50 H16 12.5630 -4.6096 2.8623 H 1 noname 0.0641 51 H17 14.6219 -5.5836 2.0263 H 1 noname 0.0623 52 H18 15.4698 -7.6365 2.9782 H 1 noname 0.0645 @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 8 1 8 5 9 1 9 5 10 2 10 6 11 2 11 6 35 1 12 7 12 1 13 7 11 1 14 8 13 1 15 8 36 1 16 8 37 1 17 9 14 2 18 9 15 1 19 10 16 1 20 10 38 1 21 11 39 1 22 12 17 1 23 12 13 1 24 13 40 1 25 13 41 1 26 14 18 1 27 14 19 1 28 15 20 2 29 15 16 1 30 16 21 1 31 17 22 2 32 17 23 1 33 18 24 2 34 19 42 1 35 19 43 1 36 20 24 1 37 21 44 1 38 21 45 1 39 21 46 1 40 23 25 1 41 23 47 1 42 23 48 1 43 24 49 1 44 25 26 2 45 25 27 1 46 26 28 1 47 27 29 2 48 27 50 1 49 28 30 2 50 28 31 1 51 29 30 1 52 29 51 1 53 30 52 1 54 31 32 1 55 31 33 1 56 31 34 1 @SUBSTRUCTURE 1 noname 1