@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447880 60 65 1 SMALL USER_CHARGES @ATOM 1 F1 15.2267 -14.2537 -0.7881 F 1 noname -0.1287 2 C1 15.4637 -13.0666 -0.3080 C.2 1 noname 0.0772 3 N1 16.6737 -12.7885 0.2279 N.2 1 noname -0.2400 4 C2 14.4696 -12.0755 -0.3330 C.2 1 noname 0.0175 5 C3 16.9706 -11.5764 0.7500 C.2 1 noname 0.0071 6 C4 14.7165 -10.7834 0.1939 C.2 1 noname 0.0016 7 C5 16.0035 -10.5593 0.7431 C.2 1 noname -0.0376 8 N2 13.7364 -9.7963 0.1850 N.3 1 noname -0.1298 9 C6 13.8084 -8.5712 0.9380 C.3 1 noname 0.0037 10 C7 12.5013 -9.9003 -0.5439 C.3 1 noname 0.0037 11 C8 12.6953 -8.5571 2.0021 C.3 1 noname -0.0330 12 C9 11.3392 -10.0062 0.4521 C.3 1 noname -0.0330 13 C10 11.3112 -8.7491 1.3471 C.3 1 noname 0.0150 14 C11 10.2181 -8.8341 2.3462 C.2 1 noname -0.0574 15 C12 10.2191 -9.8431 3.3313 C.2 1 noname -0.0609 16 C13 9.1400 -7.9270 2.3043 C.2 1 noname -0.0852 17 C14 9.1410 -9.9860 4.2294 C.2 1 noname -0.0330 18 C15 8.0809 -8.0340 3.2214 C.2 1 noname -0.0641 19 N3 9.1180 -10.9460 5.1865 N.3 1 noname -0.0083 20 C16 8.0829 -9.0600 4.1815 C.2 1 noname -0.0660 21 C17 9.4609 -12.2630 5.0856 C.2 1 noname 0.0216 22 C18 9.7149 -12.9911 6.2447 C.2 1 noname 0.0667 23 C19 9.7299 -13.1170 4.0046 C.2 1 noname 0.0619 24 O1 9.5929 -12.5690 7.4158 O.2 1 noname -0.2824 25 N4 10.1689 -14.1981 5.9177 N.3 1 noname 0.0817 26 C20 10.1969 -14.3070 4.5876 C.2 1 noname 0.0739 27 C21 9.4868 -12.9240 2.6175 C.2 1 noname -0.0147 28 O2 10.4989 -15.3731 4.0096 O.2 1 noname -0.2850 29 C22 10.1438 -13.4750 1.5095 C.2 1 noname -0.0236 30 C23 8.4607 -12.1459 2.0685 C.2 1 noname -0.0808 31 C24 9.4977 -13.0089 0.3625 C.2 1 noname -0.0830 32 C25 11.2938 -14.2800 1.3865 C.2 1 noname -0.0371 33 N5 8.4867 -12.2149 0.7285 N.3 1 noname -0.0528 34 C26 9.9337 -13.3519 -0.9264 C.2 1 noname -0.0434 35 C27 11.7438 -14.6380 0.1005 C.2 1 noname -0.0536 36 C28 11.0657 -14.1799 -1.0484 C.2 1 noname -0.0511 37 H1 13.5605 -12.3245 -0.7140 H 1 noname 0.0687 38 H2 17.8956 -11.4024 1.1431 H 1 noname 0.0840 39 H3 16.2695 -9.6562 1.1261 H 1 noname 0.0655 40 H4 14.7464 -8.4202 1.4631 H 1 noname 0.0434 41 H5 13.6693 -7.7241 0.2640 H 1 noname 0.0434 42 H6 12.4513 -10.7423 -1.2299 H 1 noname 0.0434 43 H7 12.3673 -9.0002 -1.1469 H 1 noname 0.0434 44 H8 12.7203 -7.6030 2.5312 H 1 noname 0.0286 45 H9 12.8942 -9.3611 2.7122 H 1 noname 0.0286 46 H10 10.4011 -10.0902 -0.0978 H 1 noname 0.0286 47 H11 11.4832 -10.9012 1.0581 H 1 noname 0.0286 48 H12 11.1401 -7.8910 0.6932 H 1 noname 0.0353 49 H13 11.0021 -10.4961 3.3794 H 1 noname 0.0642 50 H14 9.1200 -7.1879 1.6003 H 1 noname 0.0625 51 H15 7.3069 -7.3699 3.1864 H 1 noname 0.0623 52 H16 8.9019 -10.6400 6.0816 H 1 noname 0.1343 53 H17 7.3078 -9.1329 4.8415 H 1 noname 0.0639 54 H18 10.4208 -14.8931 6.5438 H 1 noname 0.1407 55 H19 7.7617 -11.6279 2.6006 H 1 noname 0.0795 56 H20 11.8148 -14.5870 2.2066 H 1 noname 0.0629 57 H21 7.8746 -11.7638 0.1265 H 1 noname 0.1522 58 H22 9.4497 -13.0028 -1.7534 H 1 noname 0.0642 59 H23 12.5728 -15.2240 -0.0003 H 1 noname 0.0622 60 H24 11.4057 -14.4419 -1.9754 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 37 1 7 5 7 2 8 5 38 1 9 6 8 1 10 6 7 1 11 7 39 1 12 8 9 1 13 8 10 1 14 9 11 1 15 9 40 1 16 9 41 1 17 10 12 1 18 10 42 1 19 10 43 1 20 11 13 1 21 11 44 1 22 11 45 1 23 12 13 1 24 12 46 1 25 12 47 1 26 13 14 1 27 13 48 1 28 14 15 2 29 14 16 1 30 15 17 1 31 15 49 1 32 16 18 2 33 16 50 1 34 17 19 1 35 17 20 2 36 18 20 1 37 18 51 1 38 19 21 1 39 19 52 1 40 20 53 1 41 21 22 1 42 21 23 2 43 22 24 2 44 22 25 1 45 23 26 1 46 23 27 1 47 25 26 1 48 25 54 1 49 26 28 2 50 27 29 1 51 27 30 2 52 29 31 2 53 29 32 1 54 30 33 1 55 30 55 1 56 31 34 1 57 31 33 1 58 32 35 2 59 32 56 1 60 33 57 1 61 34 36 2 62 34 58 1 63 35 36 1 64 35 59 1 65 36 60 1 @SUBSTRUCTURE 1 noname 1