@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442821 53 56 1 SMALL USER_CHARGES @ATOM 1 F1 2.8164 -6.4330 1.4955 F 1 noname -0.1507 2 C1 4.0783 -6.3190 1.2056 C.2 1 noname 0.0766 3 C2 4.9132 -7.3949 0.8016 C.2 1 noname 0.0471 4 C3 4.6252 -5.0270 1.3096 C.2 1 noname 0.0549 5 N1 4.6012 -8.7187 0.6376 N.3 1 noname -0.1249 6 C4 6.2661 -7.1148 0.5186 C.2 1 noname 0.0118 7 N2 5.9321 -4.8129 1.0266 N.2 1 noname -0.2431 8 C5 3.4402 -9.4157 0.7997 C.2 1 noname 0.0868 9 C6 6.7620 -5.8088 0.6377 C.2 1 noname -0.0013 10 O1 2.3712 -8.8857 1.1727 O.2 1 noname -0.2773 11 C7 3.4362 -10.8086 0.5487 C.2 1 noname -0.0051 12 C8 2.5462 -11.6615 1.2367 C.2 1 noname 0.0035 13 C9 4.3091 -11.3805 -0.3991 C.2 1 noname -0.0089 14 C10 2.5151 -13.0564 1.0018 C.2 1 noname -0.0156 15 C11 4.3000 -12.7614 -0.6371 C.2 1 noname -0.0322 16 C12 1.5561 -13.8313 1.7028 C.2 1 noname -0.0212 17 C13 3.4210 -13.6143 0.0599 C.2 1 noname -0.0128 18 C14 1.5201 -13.8292 3.1158 C.2 1 noname 0.0087 19 C15 0.5961 -14.5922 1.0029 C.2 1 noname -0.0207 20 C16 3.5320 -15.0632 -0.2209 C.3 1 noname 0.0185 21 C17 0.5571 -14.5762 3.8318 C.2 1 noname 0.0015 22 C18 -0.3648 -15.3431 1.6979 C.2 1 noname -0.0380 23 N3 3.0360 -15.3551 -1.5678 N.3 1 noname -0.3264 24 C19 0.5261 -14.5641 5.2157 C.2 1 noname 0.0879 25 C20 -0.3828 -15.3351 3.1009 C.2 1 noname -0.0038 26 O2 1.4760 -14.1371 5.8598 O.2 1 noname -0.2583 27 O3 -0.5539 -15.0141 5.8598 O.3 1 noname -0.2074 28 C21 -0.6069 -14.9870 7.2867 C.3 1 noname 0.0596 29 C22 -1.9549 -15.5329 7.7727 C.3 1 noname -0.0171 30 C23 -3.2499 -15.2629 7.0018 C.3 1 noname -0.0479 31 C24 -2.6669 -16.6778 7.0478 C.3 1 noname -0.0479 32 H1 4.0402 -4.2419 1.5986 H 1 noname 0.0871 33 H2 5.3481 -9.2677 0.3547 H 1 noname 0.1375 34 H3 6.8990 -7.8608 0.2237 H 1 noname 0.0656 35 H4 7.7409 -5.6088 0.4337 H 1 noname 0.0839 36 H5 1.8991 -11.2544 1.9167 H 1 noname 0.0637 37 H6 4.9600 -10.7945 -0.9251 H 1 noname 0.0630 38 H7 4.9489 -13.1534 -1.3210 H 1 noname 0.0626 39 H8 2.2060 -13.2752 3.6338 H 1 noname 0.0637 40 H9 0.5881 -14.6012 -0.0179 H 1 noname 0.0629 41 H10 4.5789 -15.3651 -0.1559 H 1 noname 0.0476 42 H11 2.9740 -15.6651 0.4940 H 1 noname 0.0476 43 H12 -1.0538 -15.8921 1.1819 H 1 noname 0.0623 44 H13 2.0420 -15.1191 -1.5758 H 1 noname 0.1187 45 H14 3.1019 -16.3670 -1.6948 H 1 noname 0.1187 46 H15 -1.0898 -15.8870 3.5899 H 1 noname 0.0631 47 H16 0.1949 -15.6029 7.6977 H 1 noname 0.0576 48 H17 -0.4920 -13.9620 7.6417 H 1 noname 0.0576 49 H18 -1.9699 -15.5019 8.8617 H 1 noname 0.0326 50 H19 -4.1679 -15.0328 7.5408 H 1 noname 0.0270 51 H20 -3.2250 -14.6959 6.0709 H 1 noname 0.0270 52 H21 -3.1700 -17.4567 7.6208 H 1 noname 0.0270 53 H22 -2.2310 -17.1147 6.1489 H 1 noname 0.0270 @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 32 1 8 5 8 1 9 5 33 1 10 6 9 2 11 6 34 1 12 7 9 1 13 8 10 2 14 8 11 1 15 9 35 1 16 11 12 2 17 11 13 1 18 12 14 1 19 12 36 1 20 13 15 2 21 13 37 1 22 14 16 1 23 14 17 2 24 15 17 1 25 15 38 1 26 16 18 2 27 16 19 1 28 17 20 1 29 18 21 1 30 18 39 1 31 19 22 2 32 19 40 1 33 20 23 1 34 20 41 1 35 20 42 1 36 21 24 1 37 21 25 2 38 22 25 1 39 22 43 1 40 23 44 1 41 23 45 1 42 24 26 2 43 24 27 1 44 25 46 1 45 27 28 1 46 28 29 1 47 28 47 1 48 28 48 1 49 29 30 1 50 29 31 1 51 29 49 1 52 30 31 1 53 30 50 1 54 30 51 1 55 31 52 1 56 31 53 1 @SUBSTRUCTURE 1 noname 1