@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442158 57 61 1 SMALL USER_CHARGES @ATOM 1 S1 35.8668 -8.7061 -0.7087 S.3 1 noname -0.1932 2 C1 35.7487 -7.4910 0.5293 C.2 1 noname 0.1009 3 C2 37.0068 -7.6630 -1.4807 C.2 1 noname 0.0278 4 N1 36.5147 -6.4020 0.3493 N.2 1 noname -0.2160 5 N2 34.9607 -7.5750 1.6233 N.3 1 noname 0.0537 6 C3 37.2297 -6.4809 -0.7776 C.2 1 noname 0.0190 7 C4 37.6748 -7.9180 -2.6897 C.2 1 noname 0.0168 8 C5 34.1396 -8.6060 1.9334 C.2 1 noname 0.0479 9 C6 38.1277 -5.5169 -1.2636 C.2 1 noname 0.0014 10 C7 38.5837 -6.9589 -3.1946 C.2 1 noname 0.0162 11 N3 34.0146 -9.7040 1.1484 N.2 1 noname -0.2313 12 C8 33.3906 -8.5279 3.1165 C.2 1 noname 0.0002 13 C9 38.8007 -5.7648 -2.4756 C.2 1 noname -0.0082 14 O1 39.2797 -7.1159 -4.3596 O.3 1 noname -0.2758 15 C10 33.1925 -10.7349 1.4575 C.2 1 noname 0.0903 16 C11 32.5325 -9.5949 3.4445 C.2 1 noname 0.0470 17 C12 39.1636 -8.2859 -5.1726 C.3 1 noname 0.0423 18 N4 32.4675 -10.6549 2.5986 N.2 1 noname -0.2339 19 N5 33.0975 -11.8169 0.6405 N.3 1 noname -0.0511 20 C13 31.7114 -9.5709 4.6846 C.3 1 noname 0.3148 21 C14 32.2424 -12.9349 0.8885 C.3 1 noname 0.0906 22 C15 33.8135 -11.8899 -0.5864 C.3 1 noname 0.0069 23 F1 31.0413 -10.7638 4.8566 F 1 noname -0.1939 24 F2 32.5714 -9.4958 5.7597 F 1 noname -0.1939 25 C16 30.7054 -8.4678 4.6516 C.2 1 noname -0.0254 26 C17 32.8044 -13.8549 1.9036 C.2 1 noname 0.0414 27 C18 32.1124 -13.5729 -0.5063 C.3 1 noname -0.0274 28 C19 33.4474 -13.2539 -1.1763 C.3 1 noname -0.0379 29 C20 30.7353 -7.3917 5.5707 C.2 1 noname -0.0194 30 C21 29.6863 -8.4747 3.6706 C.2 1 noname -0.0194 31 O2 33.1884 -15.0069 1.6047 O.2 1 noname -0.2923 32 N6 32.9033 -13.4819 3.1867 N.3 1 noname -0.0851 33 C22 29.7853 -6.3587 5.5087 C.2 1 noname -0.0013 34 C23 28.7332 -7.4437 3.6057 C.2 1 noname -0.0013 35 C24 28.7822 -6.3826 4.5248 C.2 1 noname 0.0244 36 F3 27.9022 -5.4236 4.4638 F 1 noname -0.1655 37 H1 34.9896 -6.8279 2.2404 H 1 noname 0.1381 38 H2 37.4997 -8.7880 -3.1906 H 1 noname 0.0665 39 H3 38.2897 -4.6518 -0.7475 H 1 noname 0.0646 40 H4 33.4645 -7.7139 3.7275 H 1 noname 0.0677 41 H5 39.4556 -5.0698 -2.8365 H 1 noname 0.0650 42 H6 39.8116 -8.1749 -6.0426 H 1 noname 0.0535 43 H7 39.4746 -9.1689 -4.6125 H 1 noname 0.0535 44 H8 38.1355 -8.4108 -5.5146 H 1 noname 0.0535 45 H9 31.2514 -12.6059 1.2086 H 1 noname 0.0568 46 H10 34.8905 -11.8268 -0.4213 H 1 noname 0.0436 47 H11 33.4904 -11.0928 -1.2584 H 1 noname 0.0436 48 H12 31.3093 -13.0788 -1.0553 H 1 noname 0.0288 49 H13 31.9254 -14.6479 -0.4723 H 1 noname 0.0288 50 H14 34.1934 -13.9959 -0.8883 H 1 noname 0.0280 51 H15 33.3534 -13.2109 -2.2623 H 1 noname 0.0280 52 H16 31.4573 -7.3517 6.2907 H 1 noname 0.0628 53 H17 29.6383 -9.2387 2.9947 H 1 noname 0.0628 54 H18 33.2693 -14.0979 3.8388 H 1 noname 0.1271 55 H19 32.6103 -12.5978 3.4587 H 1 noname 0.1271 56 H20 29.8262 -5.5906 6.1798 H 1 noname 0.0653 57 H21 28.0071 -7.4686 2.8887 H 1 noname 0.0653 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 37 1 10 6 9 1 11 7 10 2 12 7 38 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 39 1 17 10 14 1 18 10 13 1 19 11 15 1 20 12 16 2 21 12 40 1 22 13 41 1 23 14 17 1 24 15 18 2 25 15 19 1 26 16 20 1 27 16 18 1 28 17 42 1 29 17 43 1 30 17 44 1 31 19 21 1 32 19 22 1 33 20 23 1 34 20 24 1 35 20 25 1 36 21 26 1 37 21 27 1 38 21 45 1 39 22 28 1 40 22 46 1 41 22 47 1 42 25 29 2 43 25 30 1 44 26 31 2 45 26 32 1 46 27 28 1 47 27 48 1 48 27 49 1 49 28 50 1 50 28 51 1 51 29 33 1 52 29 52 1 53 30 34 2 54 30 53 1 55 32 54 1 56 32 55 1 57 33 35 2 58 33 56 1 59 34 35 1 60 34 57 1 61 35 36 1 @SUBSTRUCTURE 1 noname 1