@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440796 52 55 1 SMALL USER_CHARGES @ATOM 1 F1 1.8489 -6.9679 6.7027 F 1 noname -0.1661 2 C1 2.8619 -7.2739 5.8206 C.3 1 noname 0.4163 3 F2 2.2898 -7.2108 4.5726 F 1 noname -0.1661 4 F3 3.2149 -8.5709 6.1057 F 1 noname -0.1661 5 C2 4.0539 -6.3758 5.8977 C.2 1 noname -0.0171 6 C3 5.1929 -6.5427 5.0526 C.2 1 noname -0.0222 7 C4 4.0639 -5.3177 6.8368 C.2 1 noname -0.0354 8 C5 6.2910 -5.6456 5.1577 C.2 1 noname -0.0461 9 C6 5.2789 -7.6317 4.0516 C.3 1 noname 0.0077 10 C7 5.1529 -4.4456 6.9468 C.2 1 noname -0.0613 11 C8 6.2599 -4.6095 6.1088 C.2 1 noname -0.0579 12 C9 7.4950 -5.7276 4.2927 C.3 1 noname -0.0065 13 N1 7.6579 -4.5665 3.4717 N.3 1 noname 0.0023 14 C10 6.7898 -4.1054 2.5587 C.2 1 noname 0.0906 15 C11 8.7230 -3.7364 3.4277 C.2 1 noname -0.0407 16 N2 5.5598 -4.5454 2.2087 N.2 1 noname -0.2347 17 C12 7.3478 -2.9903 1.9517 C.2 1 noname 0.0324 18 N3 8.5499 -2.7703 2.5037 N.2 1 noname -0.2304 19 C13 9.9220 -3.8504 4.2588 C.3 1 noname 0.0422 20 C14 4.8097 -3.9353 1.2467 C.2 1 noname 0.0387 21 C15 6.6467 -2.3083 0.9417 C.2 1 noname 0.0444 22 N4 3.5606 -4.4473 0.9727 N.3 1 noname -0.0944 23 C16 5.3646 -2.8033 0.5957 C.2 1 noname -0.0003 24 C17 7.1937 -1.1751 0.3027 C.2 1 noname 0.0995 25 C18 2.7035 -4.0083 -0.0922 C.3 1 noname 0.0281 26 C19 2.9945 -5.5074 1.7588 C.3 1 noname 0.0281 27 O1 6.5686 -0.5661 -0.5942 O.2 1 noname -0.2564 28 O2 8.4148 -0.6941 0.6228 O.3 1 noname -0.2169 29 C20 2.3784 -5.2023 -1.0042 C.3 1 noname 0.0599 30 C21 2.6895 -6.7084 0.8528 C.3 1 noname 0.0599 31 O3 1.8603 -6.2803 -0.2261 O.3 1 noname -0.3786 32 H1 3.2668 -5.1716 7.4568 H 1 noname 0.0628 33 H2 4.3958 -8.2638 4.0187 H 1 noname 0.0280 34 H3 5.4159 -7.2057 3.0576 H 1 noname 0.0280 35 H4 6.1329 -8.2687 4.2867 H 1 noname 0.0280 36 H5 5.1369 -3.6895 7.6329 H 1 noname 0.0622 37 H6 7.0479 -3.9655 6.1888 H 1 noname 0.0626 38 H7 7.4599 -6.5896 3.6287 H 1 noname 0.0524 39 H8 8.3660 -5.8606 4.9378 H 1 noname 0.0524 40 H9 10.4009 -4.8114 4.0759 H 1 noname 0.0309 41 H10 9.6429 -3.7774 5.3109 H 1 noname 0.0309 42 H11 10.6190 -3.0483 4.0159 H 1 noname 0.0309 43 H12 4.8346 -2.3152 -0.1242 H 1 noname 0.0665 44 H13 1.7734 -3.6302 0.3358 H 1 noname 0.0459 45 H14 3.1315 -3.2262 -0.7132 H 1 noname 0.0459 46 H15 2.0604 -5.1583 2.2009 H 1 noname 0.0459 47 H16 3.6415 -5.8394 2.5689 H 1 noname 0.0459 48 H17 8.6757 0.0929 0.1018 H 1 noname 0.2216 49 H18 3.2854 -5.5253 -1.5162 H 1 noname 0.0580 50 H19 1.6363 -4.9042 -1.7462 H 1 noname 0.0580 51 H20 2.1714 -7.4764 1.4279 H 1 noname 0.0580 52 H21 3.6215 -7.1184 0.4628 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 7 32 1 11 8 11 2 12 8 12 1 13 9 33 1 14 9 34 1 15 9 35 1 16 10 11 1 17 10 36 1 18 11 37 1 19 12 13 1 20 12 38 1 21 12 39 1 22 13 14 1 23 13 15 1 24 14 16 2 25 14 17 1 26 15 18 2 27 15 19 1 28 16 20 1 29 17 21 2 30 17 18 1 31 19 40 1 32 19 41 1 33 19 42 1 34 20 22 1 35 20 23 2 36 21 24 1 37 21 23 1 38 22 25 1 39 22 26 1 40 23 43 1 41 24 27 2 42 24 28 1 43 25 29 1 44 25 44 1 45 25 45 1 46 26 30 1 47 26 46 1 48 26 47 1 49 28 48 1 50 29 31 1 51 29 49 1 52 29 50 1 53 30 31 1 54 30 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1