@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444081 52 54 1 SMALL USER_CHARGES @ATOM 1 F1 9.8841 -9.1630 4.9337 F 1 noname -0.1576 2 C1 8.9300 -9.6929 4.2217 C.2 1 noname 0.0548 3 C2 7.9329 -8.8919 3.6478 C.2 1 noname 0.0520 4 C3 8.8749 -11.0779 4.0108 C.2 1 noname 0.0151 5 N1 6.9558 -9.4758 2.9108 N.2 1 noname -0.2264 6 C4 7.8418 -11.6379 3.2408 C.2 1 noname 0.0023 7 C5 6.8447 -10.8118 2.6668 C.2 1 noname 0.0141 8 C6 5.7607 -11.3038 1.8639 C.2 1 noname -0.0153 9 C7 4.7596 -10.4707 1.2949 C.2 1 noname 0.0566 10 C8 5.6146 -12.6818 1.5759 C.2 1 noname 0.0273 11 N2 3.7685 -11.0087 0.5439 N.2 1 noname -0.2437 12 N3 4.7215 -9.1246 1.4660 N.3 1 noname -0.0978 13 N4 4.6015 -13.1528 0.8149 N.2 1 noname -0.2671 14 C9 3.6725 -12.3296 0.2909 C.2 1 noname 0.0843 15 C10 3.7274 -8.2705 0.9110 C.3 1 noname 0.0129 16 N5 2.6824 -12.8336 -0.4689 N.3 1 noname -0.0693 17 C11 3.8924 -8.1285 -0.6149 C.3 1 noname -0.0349 18 C12 3.8544 -6.8864 1.5711 C.3 1 noname -0.0349 19 C13 1.6813 -12.0185 -1.0569 C.3 1 noname 0.0029 20 C14 2.8363 -7.1654 -1.1819 C.3 1 noname -0.0255 21 C15 2.7973 -5.9213 1.0111 C.3 1 noname -0.0255 22 C16 0.7202 -12.8915 -1.8749 C.3 1 noname -0.0404 23 C17 2.9503 -5.7883 -0.5118 C.3 1 noname 0.0542 24 C18 -0.3658 -12.0254 -2.5309 C.3 1 noname -0.0549 25 O1 1.9312 -4.9352 -1.0148 O.3 1 noname -0.3930 26 C19 -1.3259 -12.8954 -3.3528 C.3 1 noname -0.0653 27 H1 7.9388 -7.8798 3.7808 H 1 noname 0.0870 28 H2 9.5869 -11.6849 4.4178 H 1 noname 0.0654 29 H3 7.8378 -12.6489 3.1118 H 1 noname 0.0646 30 H4 6.2766 -13.3678 1.9350 H 1 noname 0.0848 31 H5 5.3955 -8.7135 2.0240 H 1 noname 0.1299 32 H6 2.7353 -8.6685 1.1360 H 1 noname 0.0468 33 H7 2.6604 -13.7906 -0.6219 H 1 noname 0.1312 34 H8 4.8884 -7.7454 -0.8409 H 1 noname 0.0283 35 H9 3.7703 -9.0985 -1.0969 H 1 noname 0.0283 36 H10 4.8494 -6.4794 1.3831 H 1 noname 0.0283 37 H11 3.7093 -6.9844 2.6482 H 1 noname 0.0283 38 H12 2.1463 -11.2815 -1.7159 H 1 noname 0.0433 39 H13 1.1212 -11.5005 -0.2759 H 1 noname 0.0433 40 H14 2.9883 -7.0574 -2.2559 H 1 noname 0.0293 41 H15 1.8422 -7.5764 -1.0028 H 1 noname 0.0293 42 H16 2.9233 -4.9433 1.4742 H 1 noname 0.0293 43 H17 1.8012 -6.3013 1.2452 H 1 noname 0.0293 44 H18 1.2802 -13.4145 -2.6519 H 1 noname 0.0279 45 H19 0.2491 -13.6235 -1.2178 H 1 noname 0.0279 46 H20 3.9233 -5.3522 -0.7418 H 1 noname 0.0600 47 H21 -0.9308 -11.5033 -1.7568 H 1 noname 0.0264 48 H22 0.1021 -11.2913 -3.1878 H 1 noname 0.0264 49 H23 1.9452 -4.0271 -0.6457 H 1 noname 0.2104 50 H24 -2.0899 -12.2633 -3.8048 H 1 noname 0.0230 51 H25 -0.7739 -13.4104 -4.1398 H 1 noname 0.0230 52 H26 -1.8039 -13.6294 -2.7048 H 1 noname 0.0230 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 27 1 6 4 6 2 7 4 28 1 8 5 7 2 9 6 7 1 10 6 29 1 11 7 8 1 12 8 9 2 13 8 10 1 14 9 11 1 15 9 12 1 16 10 13 2 17 10 30 1 18 11 14 2 19 12 15 1 20 12 31 1 21 13 14 1 22 14 16 1 23 15 17 1 24 15 18 1 25 15 32 1 26 16 19 1 27 16 33 1 28 17 20 1 29 17 34 1 30 17 35 1 31 18 21 1 32 18 36 1 33 18 37 1 34 19 22 1 35 19 38 1 36 19 39 1 37 20 23 1 38 20 40 1 39 20 41 1 40 21 23 1 41 21 42 1 42 21 43 1 43 22 24 1 44 22 44 1 45 22 45 1 46 23 25 1 47 23 46 1 48 24 26 1 49 24 47 1 50 24 48 1 51 25 49 1 52 26 50 1 53 26 51 1 54 26 52 1 @SUBSTRUCTURE 1 noname 1