@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439169 45 49 1 SMALL USER_CHARGES @ATOM 1 F1 19.7590 -0.7781 5.0224 F 1 noname -0.1639 2 C1 20.1870 -0.2211 3.9234 C.2 1 noname 0.0234 3 C2 20.9589 -0.9461 2.9854 C.2 1 noname 0.0037 4 C3 19.8549 1.1239 3.6775 C.2 1 noname -0.0080 5 C4 21.3849 -0.3010 1.8054 C.2 1 noname -0.0428 6 C5 21.3249 -2.3661 3.1935 C.3 1 noname 0.0133 7 C6 20.2869 1.7550 2.4995 C.2 1 noname -0.0522 8 C7 21.0518 1.0420 1.5625 C.2 1 noname -0.0633 9 N1 20.7139 -3.2150 2.2285 N.3 1 noname -0.0170 10 N2 21.3678 -3.9020 1.3455 N.2 1 noname -0.2924 11 C8 19.3938 -3.4390 2.1076 C.2 1 noname -0.0607 12 C9 20.4827 -4.5940 0.6105 C.2 1 noname 0.0299 13 C10 19.1938 -4.3240 1.0576 C.2 1 noname 0.0139 14 C11 17.9857 -4.8550 0.5476 C.2 1 noname -0.0124 15 C12 16.6606 -4.4919 0.8137 C.2 1 noname -0.0009 16 C13 17.8916 -5.9040 -0.3732 C.2 1 noname -0.0951 17 C14 15.8395 -5.3289 0.0647 C.2 1 noname 0.0690 18 C15 16.0675 -3.5039 1.6197 C.2 1 noname -0.0098 19 N3 16.6026 -6.1699 -0.6412 N.3 1 noname -0.0338 20 N4 14.4924 -5.2229 0.1067 N.2 1 noname -0.2492 21 C16 14.6554 -3.3828 1.6738 C.2 1 noname -0.0334 22 C17 13.8934 -4.2838 0.8858 C.2 1 noname 0.0134 23 C18 14.0314 -2.3958 2.4839 C.2 1 noname 0.0125 24 C19 12.6713 -2.1347 2.6379 C.2 1 noname 0.0293 25 C20 14.6323 -1.4577 3.3179 C.2 1 noname -0.0685 26 N5 12.5013 -1.1197 3.5000 N.2 1 noname -0.2950 27 N6 13.6683 -0.7257 3.8980 N.3 1 noname -0.0247 28 C21 13.8872 0.3293 4.8181 C.3 1 noname -0.0380 29 H1 19.2959 1.6459 4.3545 H 1 noname 0.0653 30 H2 21.9389 -0.8130 1.1175 H 1 noname 0.0627 31 H3 21.0319 -2.7080 4.1886 H 1 noname 0.0541 32 H4 22.4099 -2.4580 3.1216 H 1 noname 0.0541 33 H5 20.0429 2.7300 2.3245 H 1 noname 0.0623 34 H6 21.3648 1.4990 0.7055 H 1 noname 0.0622 35 H7 18.6777 -3.0280 2.7046 H 1 noname 0.0816 36 H8 20.7277 -5.2180 -0.1593 H 1 noname 0.0863 37 H9 18.6816 -6.4049 -0.7832 H 1 noname 0.0796 38 H10 16.6545 -2.8708 2.1568 H 1 noname 0.0637 39 H11 16.2775 -6.8549 -1.2462 H 1 noname 0.1537 40 H12 12.8743 -4.2408 0.8879 H 1 noname 0.0846 41 H13 11.9113 -2.6317 2.1729 H 1 noname 0.0863 42 H14 15.6343 -1.3397 3.4720 H 1 noname 0.0815 43 H15 12.9331 0.7534 5.1321 H 1 noname 0.0453 44 H16 14.4122 -0.0496 5.6961 H 1 noname 0.0453 45 H17 14.4862 1.1104 4.3491 H 1 noname 0.0453 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 29 1 8 5 8 2 9 5 30 1 10 6 9 1 11 6 31 1 12 6 32 1 13 7 8 1 14 7 33 1 15 8 34 1 16 9 10 1 17 9 11 1 18 10 12 2 19 11 13 2 20 11 35 1 21 12 13 1 22 12 36 1 23 13 14 1 24 14 15 1 25 14 16 2 26 15 17 2 27 15 18 1 28 16 19 1 29 16 37 1 30 17 20 1 31 17 19 1 32 18 21 2 33 18 38 1 34 19 39 1 35 20 22 2 36 21 23 1 37 21 22 1 38 22 40 1 39 23 24 1 40 23 25 2 41 24 26 2 42 24 41 1 43 25 27 1 44 25 42 1 45 26 27 1 46 27 28 1 47 28 43 1 48 28 44 1 49 28 45 1 @SUBSTRUCTURE 1 noname 1