@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446242 42 46 1 SMALL USER_CHARGES @ATOM 1 F1 10.1778 -12.2926 10.6181 F 1 noname -0.1629 2 C1 10.2268 -12.4226 9.3221 C.2 1 noname 0.0440 3 C2 11.1847 -13.2665 8.7372 C.2 1 noname 0.0346 4 C3 9.3207 -11.7185 8.5092 C.2 1 noname 0.0176 5 C4 11.2357 -13.4055 7.3412 C.2 1 noname 0.0268 6 C5 9.3546 -11.8475 7.1012 C.2 1 noname 0.0063 7 O1 12.1606 -14.2164 6.7833 O.3 1 noname -0.2828 8 C6 10.3266 -12.7024 6.5313 C.2 1 noname 0.0040 9 C7 8.4416 -11.1364 6.2843 C.2 1 noname 0.0837 10 N1 7.5046 -10.3124 6.8333 N.2 1 noname -0.2133 11 N2 8.4716 -11.2514 4.9303 N.2 1 noname -0.2233 12 C8 6.5845 -9.5823 6.1413 C.2 1 noname 0.0952 13 C9 7.5905 -10.5583 4.1804 C.2 1 noname 0.0992 14 N3 5.7065 -8.7953 6.8574 N.3 1 noname -0.0760 15 C10 6.6315 -9.7133 4.7374 C.2 1 noname 0.0324 16 C11 7.4245 -10.5093 2.8084 C.2 1 noname 0.0961 17 C12 4.6914 -7.9542 6.2914 C.3 1 noname 0.0282 18 C13 5.7464 -8.7462 8.2924 C.3 1 noname 0.0282 19 O2 5.8885 -9.1532 3.7464 O.3 1 noname -0.3452 20 C14 6.3674 -9.6342 2.5734 C.2 1 noname 0.1152 21 C15 8.0844 -11.1372 1.7434 C.2 1 noname 0.0040 22 C16 4.9304 -6.5022 6.7355 C.3 1 noname 0.0599 23 C17 5.9884 -7.2981 8.7485 C.3 1 noname 0.0599 24 N4 5.9594 -9.3732 1.3075 N.2 1 noname -0.1953 25 C18 7.6454 -10.8542 0.4355 C.2 1 noname -0.0165 26 O3 5.0103 -6.4451 8.1586 O.3 1 noname -0.3786 27 C19 6.5714 -9.9601 0.2405 C.2 1 noname 0.0141 28 H1 11.8457 -13.7784 9.3232 H 1 noname 0.0680 29 H2 8.6316 -11.1085 8.9532 H 1 noname 0.0660 30 H3 12.1326 -14.2564 5.8043 H 1 noname 0.2181 31 H4 10.3796 -12.8184 5.5183 H 1 noname 0.0657 32 H5 4.6514 -7.9691 5.2095 H 1 noname 0.0459 33 H6 3.7194 -8.2762 6.6665 H 1 noname 0.0459 34 H7 4.7844 -9.0802 8.6845 H 1 noname 0.0459 35 H8 6.5224 -9.3742 8.7305 H 1 noname 0.0459 36 H9 8.8594 -11.7802 1.9094 H 1 noname 0.0631 37 H10 5.8613 -6.1361 6.3005 H 1 noname 0.0580 38 H11 4.1063 -5.8751 6.3945 H 1 noname 0.0580 39 H12 5.9123 -7.2391 9.8345 H 1 noname 0.0580 40 H13 6.9853 -6.9821 8.4405 H 1 noname 0.0580 41 H14 8.1013 -11.2921 -0.3654 H 1 noname 0.0639 42 H15 6.2493 -9.7511 -0.7044 H 1 noname 0.0840 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 1 9 5 8 2 10 6 9 1 11 6 8 1 12 7 30 1 13 8 31 1 14 9 10 2 15 9 11 1 16 10 12 1 17 11 13 2 18 12 14 1 19 12 15 2 20 13 16 1 21 13 15 1 22 14 17 1 23 14 18 1 24 15 19 1 25 16 20 2 26 16 21 1 27 17 22 1 28 17 32 1 29 17 33 1 30 18 23 1 31 18 34 1 32 18 35 1 33 19 20 1 34 20 24 1 35 21 25 2 36 21 36 1 37 22 26 1 38 22 37 1 39 22 38 1 40 23 26 1 41 23 39 1 42 23 40 1 43 24 27 2 44 25 27 1 45 25 41 1 46 27 42 1 @SUBSTRUCTURE 1 noname 1