@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444262 61 63 1 SMALL USER_CHARGES @ATOM 1 F1 13.0158 -4.2062 5.8204 F 1 noname -0.1661 2 C1 11.9287 -4.5022 5.1664 C.2 1 noname 0.0224 3 C2 10.7196 -3.8572 5.4804 C.2 1 noname -0.0009 4 C3 11.9597 -5.4702 4.1474 C.2 1 noname -0.0009 5 C4 9.5475 -4.1771 4.7744 C.2 1 noname -0.0190 6 C5 10.7866 -5.7882 3.4414 C.2 1 noname -0.0190 7 C6 9.5734 -5.1371 3.7384 C.2 1 noname -0.0246 8 N1 8.4683 -5.5041 3.0355 N.3 1 noname -0.1384 9 C7 7.4812 -4.6830 2.5725 C.2 1 noname 0.0955 10 O1 7.5662 -3.4489 2.7785 O.2 1 noname -0.2733 11 C8 6.3791 -5.2090 1.8455 C.2 1 noname 0.0012 12 C9 5.3290 -4.4119 1.3255 C.2 1 noname 0.0797 13 C10 6.2721 -6.5930 1.5965 C.2 1 noname 0.0520 14 N2 4.3119 -4.9879 0.6386 N.2 1 noname -0.2374 15 N3 5.2970 -3.0688 1.4866 N.3 1 noname -0.0950 16 N4 5.2300 -7.1060 0.9035 N.2 1 noname -0.2604 17 C11 4.2459 -6.3189 0.4196 C.2 1 noname 0.0983 18 C12 4.2699 -2.2387 0.9656 C.3 1 noname 0.0043 19 N5 3.2328 -6.8769 -0.2673 N.3 1 noname -0.0670 20 C13 4.5528 -0.7686 1.3226 C.3 1 noname -0.0283 21 C14 2.1607 -6.1198 -0.8093 C.3 1 noname 0.0029 22 C15 3.3927 0.1194 0.8376 C.3 1 noname -0.0477 23 C16 5.8748 -0.2955 0.6866 C.3 1 noname -0.0477 24 C17 1.1866 -7.0388 -1.5613 C.3 1 noname -0.0404 25 C18 3.6597 1.5925 1.1807 C.3 1 noname -0.0377 26 C19 6.1428 1.1765 1.0327 C.3 1 noname -0.0377 27 C20 1.8575 -7.6708 -2.7913 C.3 1 noname -0.0549 28 C21 4.9807 2.0596 0.5507 C.3 1 noname 0.0040 29 C22 0.8664 -8.5638 -3.5483 C.3 1 noname -0.0653 30 N6 5.2377 3.4497 0.9278 N.3 1 noname -0.3277 31 H1 10.6875 -3.1570 6.2235 H 1 noname 0.0653 32 H2 12.8337 -5.9452 3.9174 H 1 noname 0.0653 33 H3 8.6734 -3.7110 5.0205 H 1 noname 0.0640 34 H4 10.8205 -6.4952 2.7064 H 1 noname 0.0640 35 H5 8.4023 -6.4421 2.8045 H 1 noname 0.1374 36 H6 6.9831 -7.2400 1.9366 H 1 noname 0.0849 37 H7 6.0169 -2.6447 1.9787 H 1 noname 0.1296 38 H8 4.2218 -2.3447 -0.1203 H 1 noname 0.0435 39 H9 3.3117 -2.5337 1.3967 H 1 noname 0.0435 40 H10 3.2398 -7.8369 -0.3992 H 1 noname 0.1312 41 H11 4.6308 -0.6816 2.4087 H 1 noname 0.0316 42 H12 2.5467 -5.3647 -1.4973 H 1 noname 0.0433 43 H13 1.6216 -5.6207 -0.0012 H 1 noname 0.0433 44 H14 3.2787 0.0155 -0.2423 H 1 noname 0.0270 45 H15 2.4676 -0.1955 1.3227 H 1 noname 0.0270 46 H16 6.7008 -0.9005 1.0627 H 1 noname 0.0270 47 H17 5.8198 -0.4075 -0.3973 H 1 noname 0.0270 48 H18 0.3305 -6.4477 -1.8882 H 1 noname 0.0279 49 H19 0.8385 -7.8238 -0.8892 H 1 noname 0.0279 50 H20 2.8406 2.2026 0.7987 H 1 noname 0.0282 51 H21 3.7116 1.7076 2.2648 H 1 noname 0.0282 52 H22 7.0658 1.4956 0.5487 H 1 noname 0.0282 53 H23 6.2548 1.2785 2.1128 H 1 noname 0.0282 54 H24 2.7086 -8.2748 -2.4752 H 1 noname 0.0264 55 H25 2.2075 -6.8827 -3.4593 H 1 noname 0.0264 56 H26 4.9057 1.9946 -0.5362 H 1 noname 0.0462 57 H27 0.0143 -7.9707 -3.8802 H 1 noname 0.0230 58 H28 0.5174 -9.3648 -2.8942 H 1 noname 0.0230 59 H29 1.3604 -8.9988 -4.4163 H 1 noname 0.0230 60 H30 6.0917 3.7338 0.4438 H 1 noname 0.1186 61 H31 4.4766 4.0078 0.5358 H 1 noname 0.1186 @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 33 1 10 6 7 1 11 6 34 1 12 7 8 1 13 8 9 1 14 8 35 1 15 9 10 2 16 9 11 1 17 11 12 2 18 11 13 1 19 12 14 1 20 12 15 1 21 13 16 2 22 13 36 1 23 14 17 2 24 15 18 1 25 15 37 1 26 16 17 1 27 17 19 1 28 18 20 1 29 18 38 1 30 18 39 1 31 19 21 1 32 19 40 1 33 20 22 1 34 20 23 1 35 20 41 1 36 21 24 1 37 21 42 1 38 21 43 1 39 22 25 1 40 22 44 1 41 22 45 1 42 23 26 1 43 23 46 1 44 23 47 1 45 24 27 1 46 24 48 1 47 24 49 1 48 25 28 1 49 25 50 1 50 25 51 1 51 26 28 1 52 26 52 1 53 26 53 1 54 27 29 1 55 27 54 1 56 27 55 1 57 28 30 1 58 28 56 1 59 29 57 1 60 29 58 1 61 29 59 1 62 30 60 1 63 30 61 1 @SUBSTRUCTURE 1 noname 1