@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444121 59 64 1 SMALL USER_CHARGES @ATOM 1 F1 20.9847 0.8755 4.7344 F 1 noname -0.1627 2 C1 20.6076 -0.0304 5.5915 C.2 1 noname 0.0360 3 C2 21.3396 -0.2254 6.7757 C.2 1 noname 0.0168 4 C3 19.4705 -0.8154 5.3316 C.2 1 noname -0.0120 5 C4 20.9376 -1.2094 7.6957 C.2 1 noname 0.0360 6 C5 19.0485 -1.7954 6.2577 C.2 1 noname -0.0003 7 F2 21.6186 -1.3964 8.7899 F 1 noname -0.1627 8 C6 19.7985 -1.9924 7.4338 C.2 1 noname -0.0120 9 N1 17.9674 -2.5964 6.0557 N.3 1 noname -0.0195 10 C7 16.8363 -2.2804 5.3707 C.2 1 noname -0.0068 11 C8 16.2362 -3.2944 4.5917 C.2 1 noname 0.0118 12 C9 16.2302 -1.0003 5.4437 C.2 1 noname -0.0316 13 C10 15.0631 -2.9933 3.8827 C.2 1 noname 0.0492 14 C11 15.0511 -0.7142 4.7257 C.2 1 noname -0.0013 15 O1 14.3110 -3.7603 3.0707 O.3 1 noname -0.3485 16 C12 14.4850 -1.7332 3.9457 C.2 1 noname 0.0321 17 C13 13.2889 -2.9682 2.6447 C.2 1 noname 0.1192 18 N2 13.3909 -1.7291 3.1767 N.2 1 noname -0.1889 19 C14 12.2718 -3.4012 1.7617 C.2 1 noname 0.0080 20 C15 11.2277 -2.5601 1.3147 C.2 1 noname 0.0683 21 C16 12.2788 -4.7303 1.2847 C.2 1 noname 0.0165 22 N3 10.2916 -3.0411 0.4637 N.2 1 noname -0.2529 23 N4 11.0957 -1.2770 1.6837 N.3 1 noname -0.1095 24 C17 11.2947 -5.2202 0.3967 C.2 1 noname -0.0273 25 C18 10.2916 -4.3131 -0.0002 C.2 1 noname 0.0295 26 C19 11.3136 -6.5613 -0.0762 C.2 1 noname 0.0130 27 C20 12.2076 -7.5793 0.2457 C.2 1 noname 0.0297 28 C21 10.4425 -7.1733 -0.9722 C.2 1 noname -0.0662 29 N5 11.8746 -8.6973 -0.4182 N.2 1 noname -0.2932 30 N6 10.8255 -8.4503 -1.1402 N.3 1 noname -0.0213 31 C22 10.1864 -9.4043 -1.9832 C.3 1 noname -0.0220 32 C23 11.1634 -9.9043 -3.0612 C.3 1 noname -0.0199 33 C24 9.6833 -10.6004 -1.1561 C.3 1 noname -0.0199 34 C25 10.4903 -10.9853 -3.9192 C.3 1 noname -0.0030 35 C26 9.0663 -11.6584 -2.0841 C.3 1 noname -0.0030 36 N7 10.0553 -12.1083 -3.0752 N.3 1 noname -0.3165 37 H1 22.1667 0.3436 6.9647 H 1 noname 0.0684 38 H2 18.9515 -0.6753 4.4645 H 1 noname 0.0670 39 H3 19.5114 -2.7064 8.1049 H 1 noname 0.0670 40 H4 18.0124 -3.4904 6.4308 H 1 noname 0.1342 41 H5 16.6482 -4.2264 4.5337 H 1 noname 0.0667 42 H6 16.6472 -0.2712 6.0228 H 1 noname 0.0640 43 H7 14.6190 0.2088 4.7748 H 1 noname 0.0646 44 H8 13.0238 -5.3573 1.5948 H 1 noname 0.0638 45 H9 10.3566 -0.7519 1.3408 H 1 noname 0.1258 46 H10 11.7357 -0.8739 2.2908 H 1 noname 0.1258 47 H11 9.5485 -4.5961 -0.6402 H 1 noname 0.0846 48 H12 12.9976 -7.5013 0.8858 H 1 noname 0.0863 49 H13 9.6454 -6.7342 -1.4322 H 1 noname 0.0816 50 H14 9.3293 -8.9483 -2.4832 H 1 noname 0.0527 51 H15 11.4624 -9.0702 -3.6972 H 1 noname 0.0299 52 H16 12.0515 -10.3263 -2.5872 H 1 noname 0.0299 53 H17 10.5153 -11.0463 -0.6100 H 1 noname 0.0299 54 H18 8.9312 -10.2603 -0.4440 H 1 noname 0.0299 55 H19 9.6323 -10.5582 -4.4422 H 1 noname 0.0428 56 H20 11.2054 -11.3513 -4.6562 H 1 noname 0.0428 57 H21 8.7492 -12.5134 -1.4870 H 1 noname 0.0428 58 H22 8.1952 -11.2393 -2.5911 H 1 noname 0.0428 59 H23 9.5822 -12.7773 -3.6871 H 1 noname 0.1222 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 37 1 6 4 6 2 7 4 38 1 8 5 7 1 9 5 8 2 10 6 9 1 11 6 8 1 12 8 39 1 13 9 10 1 14 9 40 1 15 10 11 2 16 10 12 1 17 11 13 1 18 11 41 1 19 12 14 2 20 12 42 1 21 13 15 1 22 13 16 2 23 14 16 1 24 14 43 1 25 15 17 1 26 16 18 1 27 17 19 1 28 17 18 2 29 19 20 2 30 19 21 1 31 20 22 1 32 20 23 1 33 21 24 2 34 21 44 1 35 22 25 2 36 23 45 1 37 23 46 1 38 24 26 1 39 24 25 1 40 25 47 1 41 26 27 1 42 26 28 2 43 27 29 2 44 27 48 1 45 28 30 1 46 28 49 1 47 29 30 1 48 30 31 1 49 31 32 1 50 31 33 1 51 31 50 1 52 32 34 1 53 32 51 1 54 32 52 1 55 33 35 1 56 33 53 1 57 33 54 1 58 34 36 1 59 34 55 1 60 34 56 1 61 35 36 1 62 35 57 1 63 35 58 1 64 36 59 1 @SUBSTRUCTURE 1 noname 1