@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439160 51 55 1 SMALL USER_CHARGES @ATOM 1 F1 10.3599 -7.1307 5.1270 F 1 noname -0.1653 2 C1 10.3999 -6.8256 3.8610 C.2 1 noname 0.0242 3 C2 10.7419 -7.8056 2.9120 C.2 1 noname -0.0042 4 C3 10.0989 -5.5186 3.4410 C.2 1 noname -0.0134 5 C4 10.7808 -7.4885 1.5380 C.2 1 noname -0.0310 6 C5 10.1408 -5.1925 2.0751 C.2 1 noname -0.0436 7 C6 10.4808 -6.1735 1.1281 C.2 1 noname -0.0590 8 C7 11.1318 -8.5295 0.5491 C.3 1 noname -0.0003 9 N1 10.2447 -9.6445 0.6051 N.3 1 noname -0.0393 10 N2 10.6277 -10.8185 1.0041 N.2 1 noname -0.3362 11 C8 8.9357 -9.6635 0.2751 C.2 1 noname -0.0601 12 C9 9.5827 -11.6585 0.9602 C.2 1 noname 0.0262 13 C10 8.4686 -10.9524 0.5182 C.2 1 noname 0.0093 14 C11 8.1726 -8.5484 -0.3077 C.3 1 noname 0.0200 15 C12 9.6406 -13.0685 1.3572 C.3 1 noname 0.0436 16 C13 7.1655 -11.4554 0.3312 C.2 1 noname -0.0121 17 C14 5.9625 -10.9383 0.8092 C.2 1 noname -0.0008 18 C15 6.8175 -12.6084 -0.3747 C.2 1 noname -0.0951 19 C16 4.9434 -11.7683 0.3593 C.2 1 noname 0.0690 20 C17 5.6504 -9.8423 1.6283 C.2 1 noname -0.0098 21 N3 5.4814 -12.7664 -0.3536 N.3 1 noname -0.0338 22 N4 3.6503 -11.5212 0.6673 N.2 1 noname -0.2492 23 C18 4.2983 -9.5702 1.9544 C.2 1 noname -0.0334 24 C19 3.3122 -10.4512 1.4374 C.2 1 noname 0.0134 25 C20 3.9483 -8.4602 2.7694 C.2 1 noname 0.0125 26 C21 4.7902 -7.5191 3.3585 C.2 1 noname 0.0293 27 C22 2.6812 -8.0501 3.1715 C.2 1 noname -0.0685 28 N5 4.0612 -6.6301 4.0505 N.2 1 noname -0.2950 29 N6 2.8121 -6.9521 3.9335 N.3 1 noname -0.0247 30 C23 1.7420 -6.2410 4.5286 C.3 1 noname -0.0380 31 H1 10.9589 -8.7556 3.2180 H 1 noname 0.0656 32 H2 9.8498 -4.8035 4.1261 H 1 noname 0.0653 33 H3 9.9228 -4.2435 1.7701 H 1 noname 0.0623 34 H4 10.5067 -5.9274 0.1381 H 1 noname 0.0626 35 H5 11.1298 -8.1255 -0.4648 H 1 noname 0.0540 36 H6 12.1458 -8.8715 0.7651 H 1 noname 0.0540 37 H7 8.8446 -7.7463 -0.6107 H 1 noname 0.0293 38 H8 7.6296 -8.8944 -1.1877 H 1 noname 0.0293 39 H9 7.4686 -8.1524 0.4212 H 1 noname 0.0293 40 H10 10.6466 -13.3114 1.7013 H 1 noname 0.0296 41 H11 8.9336 -13.2514 2.1663 H 1 noname 0.0296 42 H12 9.3936 -13.7034 0.5072 H 1 noname 0.0296 43 H13 7.4705 -13.2304 -0.8526 H 1 noname 0.0796 44 H14 6.4053 -9.2592 1.9894 H 1 noname 0.0637 45 H15 4.9884 -13.4863 -0.7766 H 1 noname 0.1537 46 H16 2.3242 -10.3011 1.6434 H 1 noname 0.0846 47 H17 5.8082 -7.4981 3.2835 H 1 noname 0.0863 48 H18 1.7961 -8.4981 2.9315 H 1 noname 0.0815 49 H19 2.1280 -5.3929 5.0957 H 1 noname 0.0453 50 H20 1.0670 -5.8720 3.7546 H 1 noname 0.0453 51 H21 1.1920 -6.8980 5.2047 H 1 noname 0.0453 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 2 7 4 32 1 8 5 7 2 9 5 8 1 10 6 7 1 11 6 33 1 12 7 34 1 13 8 9 1 14 8 35 1 15 8 36 1 16 9 10 1 17 9 11 1 18 10 12 2 19 11 13 2 20 11 14 1 21 12 15 1 22 12 13 1 23 13 16 1 24 14 37 1 25 14 38 1 26 14 39 1 27 15 40 1 28 15 41 1 29 15 42 1 30 16 17 1 31 16 18 2 32 17 19 2 33 17 20 1 34 18 21 1 35 18 43 1 36 19 22 1 37 19 21 1 38 20 23 2 39 20 44 1 40 21 45 1 41 22 24 2 42 23 25 1 43 23 24 1 44 24 46 1 45 25 26 1 46 25 27 2 47 26 28 2 48 26 47 1 49 27 29 1 50 27 48 1 51 28 29 1 52 29 30 1 53 30 49 1 54 30 50 1 55 30 51 1 @SUBSTRUCTURE 1 noname 1