@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447870 54 58 1 SMALL USER_CHARGES @ATOM 1 F1 12.6916 -28.6726 2.8587 F 1 noname -0.1287 2 C1 12.5985 -27.7546 1.9398 C.2 1 noname 0.0768 3 N1 13.5965 -27.6056 1.0328 N.2 1 noname -0.2408 4 C2 11.4736 -26.9166 1.8798 C.2 1 noname 0.0160 5 C3 13.5604 -26.6686 0.0529 C.2 1 noname 0.0067 6 C4 11.3995 -25.9326 0.8779 C.2 1 noname 0.0003 7 C5 12.4574 -25.8076 -0.0460 C.2 1 noname -0.0390 8 N2 10.2985 -25.1436 0.8499 N.3 1 noname -0.1383 9 C6 10.0655 -24.1076 -0.0959 C.3 1 noname 0.0241 10 C7 8.7176 -23.4375 0.1960 C.3 1 noname 0.0662 11 O1 7.6745 -24.4125 0.1111 O.3 1 noname -0.2736 12 C8 6.3665 -24.1134 0.3631 C.2 1 noname -0.0024 13 C9 5.9045 -22.8164 0.6741 C.2 1 noname -0.0299 14 C10 5.4435 -25.1733 0.3071 C.2 1 noname -0.0536 15 C11 4.5405 -22.5854 0.9441 C.2 1 noname -0.0227 16 C12 4.0796 -24.9463 0.5561 C.2 1 noname -0.0537 17 N3 4.0755 -21.3444 1.2212 N.3 1 noname -0.0066 18 C13 3.6285 -23.6533 0.8692 C.2 1 noname -0.0701 19 C14 4.3545 -20.6024 2.3262 C.2 1 noname 0.0218 20 C15 5.2344 -20.9144 3.3722 C.2 1 noname 0.0667 21 C16 3.8734 -19.3114 2.5762 C.2 1 noname 0.0619 22 O2 5.8723 -21.9763 3.5362 O.2 1 noname -0.2824 23 N4 5.3363 -19.8624 4.1822 N.3 1 noname 0.0817 24 C17 4.5564 -18.8804 3.7252 C.2 1 noname 0.0739 25 C18 2.9215 -18.5414 1.8493 C.2 1 noname -0.0147 26 O3 4.4413 -17.7784 4.3042 O.2 1 noname -0.2850 27 C19 1.8865 -18.9284 0.9853 C.2 1 noname -0.0236 28 C20 2.8444 -17.1424 1.8833 C.2 1 noname -0.0808 29 C21 1.2874 -17.7623 0.5004 C.2 1 noname -0.0830 30 C22 1.3444 -20.1803 0.6274 C.2 1 noname -0.0371 31 N5 1.8844 -16.7034 1.0554 N.3 1 noname -0.0528 32 C23 0.2104 -17.7933 -0.3974 C.2 1 noname -0.0434 33 C24 0.2645 -20.2332 -0.2754 C.2 1 noname -0.0536 34 C25 -0.2935 -19.0462 -0.7934 C.2 1 noname -0.0511 35 H1 10.7175 -27.0236 2.5578 H 1 noname 0.0687 36 H2 14.3334 -26.5915 -0.6079 H 1 noname 0.0840 37 H3 12.4294 -25.1015 -0.7819 H 1 noname 0.0655 38 H4 9.6105 -25.2995 1.5159 H 1 noname 0.1282 39 H5 10.0435 -24.5225 -1.1048 H 1 noname 0.0456 40 H6 10.8534 -23.3565 -0.0289 H 1 noname 0.0456 41 H7 8.5515 -22.6475 -0.5388 H 1 noname 0.0585 42 H8 8.7465 -23.0015 1.1970 H 1 noname 0.0585 43 H9 6.5605 -22.0364 0.7121 H 1 noname 0.0666 44 H10 5.7665 -26.1143 0.0832 H 1 noname 0.0650 45 H11 3.4165 -25.7202 0.5102 H 1 noname 0.0624 46 H12 3.4785 -20.9544 0.5683 H 1 noname 0.1343 47 H13 2.6365 -23.4933 1.0462 H 1 noname 0.0639 48 H14 5.8923 -19.8153 4.9742 H 1 noname 0.1407 49 H15 3.4554 -16.5294 2.4233 H 1 noname 0.0795 50 H16 1.6964 -21.0452 1.0314 H 1 noname 0.0629 51 H17 1.6534 -15.7754 0.8984 H 1 noname 0.1522 52 H18 -0.2065 -16.9293 -0.7464 H 1 noname 0.0642 53 H19 -0.1265 -21.1361 -0.5454 H 1 noname 0.0622 54 H20 -1.0775 -19.0961 -1.4443 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 4 35 1 7 5 7 2 8 5 36 1 9 6 8 1 10 6 7 1 11 7 37 1 12 8 9 1 13 8 38 1 14 9 10 1 15 9 39 1 16 9 40 1 17 10 11 1 18 10 41 1 19 10 42 1 20 11 12 1 21 12 13 2 22 12 14 1 23 13 15 1 24 13 43 1 25 14 16 2 26 14 44 1 27 15 17 1 28 15 18 2 29 16 18 1 30 16 45 1 31 17 19 1 32 17 46 1 33 18 47 1 34 19 20 1 35 19 21 2 36 20 22 2 37 20 23 1 38 21 24 1 39 21 25 1 40 23 24 1 41 23 48 1 42 24 26 2 43 25 27 1 44 25 28 2 45 27 29 2 46 27 30 1 47 28 31 1 48 28 49 1 49 29 32 1 50 29 31 1 51 30 33 2 52 30 50 1 53 31 51 1 54 32 34 2 55 32 52 1 56 33 34 1 57 33 53 1 58 34 54 1 @SUBSTRUCTURE 1 noname 1