@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444115 61 66 1 SMALL USER_CHARGES @ATOM 1 F1 32.7135 -15.1980 10.1437 F 1 noname -0.1655 2 C1 31.7284 -14.5700 9.5657 C.2 1 noname 0.0234 3 C2 30.4043 -15.0009 9.7638 C.2 1 noname -0.0052 4 C3 31.9863 -13.4588 8.7437 C.2 1 noname -0.0052 5 C4 29.3432 -14.3218 9.1408 C.2 1 noname -0.0332 6 C5 30.9232 -12.7807 8.1218 C.2 1 noname -0.0332 7 C6 29.5941 -13.2078 8.3158 C.2 1 noname -0.0460 8 C7 28.4710 -12.5037 7.6728 C.3 1 noname 0.0785 9 O1 27.7889 -13.4007 6.7897 O.3 1 noname -0.2692 10 C8 26.7038 -13.0236 6.0508 C.2 1 noname 0.0239 11 C9 26.1628 -13.9906 5.1768 C.2 1 noname 0.0387 12 C10 26.1168 -11.7345 6.1208 C.2 1 noname -0.0048 13 C11 25.0537 -13.6446 4.3908 C.2 1 noname 0.0602 14 C12 25.0007 -11.4034 5.3258 C.2 1 noname 0.0088 15 O2 24.3626 -14.3646 3.4867 O.3 1 noname -0.3382 16 C13 24.4856 -12.3804 4.4628 C.2 1 noname 0.0410 17 C14 23.3855 -13.5405 3.0158 C.2 1 noname 0.1212 18 N1 23.4575 -12.3284 3.6098 N.2 1 noname -0.1866 19 C15 22.4394 -13.9184 2.0357 C.2 1 noname 0.0080 20 C16 21.4363 -13.0484 1.5528 C.2 1 noname 0.0683 21 C17 22.4784 -15.2225 1.4927 C.2 1 noname 0.0166 22 N2 20.5672 -13.4763 0.6077 N.2 1 noname -0.2529 23 N3 21.2803 -11.7842 1.9788 N.3 1 noname -0.1095 24 C18 21.5643 -15.6575 0.5067 C.2 1 noname -0.0273 25 C19 20.5982 -14.7213 0.0798 C.2 1 noname 0.0296 26 C20 21.6122 -16.9725 -0.0302 C.2 1 noname 0.0130 27 C21 20.8422 -17.5185 -1.0532 C.2 1 noname 0.0297 28 C22 22.4402 -18.0265 0.3438 C.2 1 noname -0.0662 29 N4 21.2001 -18.7965 -1.2532 N.2 1 noname -0.2932 30 N5 22.1482 -19.0935 -0.4201 N.3 1 noname -0.0213 31 C23 22.7762 -20.3675 -0.3361 C.3 1 noname -0.0220 32 C24 21.7411 -21.4546 0.0059 C.3 1 noname -0.0199 33 C25 23.4622 -20.7165 -1.6681 C.3 1 noname -0.0199 34 C26 22.4180 -22.8326 0.0249 C.3 1 noname -0.0030 35 C27 24.0742 -22.1236 -1.5880 C.3 1 noname -0.0030 36 N6 23.0350 -23.1166 -1.2800 N.3 1 noname -0.3165 37 H1 30.2102 -15.8069 10.3598 H 1 noname 0.0653 38 H2 32.9454 -13.1408 8.5957 H 1 noname 0.0653 39 H3 28.3841 -14.6418 9.2888 H 1 noname 0.0627 40 H4 31.1212 -11.9757 7.5268 H 1 noname 0.0627 41 H5 28.8340 -11.6436 7.1048 H 1 noname 0.0623 42 H6 27.7870 -12.1496 8.4468 H 1 noname 0.0623 43 H7 26.5718 -14.9236 5.1138 H 1 noname 0.0678 44 H8 26.5008 -11.0304 6.7509 H 1 noname 0.0650 45 H9 24.5796 -10.4753 5.3749 H 1 noname 0.0647 46 H10 23.1954 -15.8684 1.8238 H 1 noname 0.0638 47 H11 20.5722 -11.2362 1.6069 H 1 noname 0.1258 48 H12 21.8723 -11.4192 2.6549 H 1 noname 0.1258 49 H13 19.9051 -14.9673 -0.6271 H 1 noname 0.0846 50 H14 20.1161 -17.0324 -1.5792 H 1 noname 0.0863 51 H15 23.1492 -18.0054 1.0769 H 1 noname 0.0816 52 H16 23.5362 -20.3605 0.4489 H 1 noname 0.0527 53 H17 21.3070 -21.2495 0.9850 H 1 noname 0.0299 54 H18 20.9480 -21.4565 -0.7440 H 1 noname 0.0299 55 H19 22.7301 -20.6905 -2.4771 H 1 noname 0.0299 56 H20 24.2482 -19.9905 -1.8740 H 1 noname 0.0299 57 H21 23.1770 -22.8586 0.8080 H 1 noname 0.0428 58 H22 21.6680 -23.5956 0.2360 H 1 noname 0.0428 59 H23 24.5261 -22.3695 -2.5490 H 1 noname 0.0428 60 H24 24.8482 -22.1445 -0.8189 H 1 noname 0.0428 61 H25 23.5010 -24.0236 -1.2000 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 2 9 5 39 1 10 6 7 1 11 6 40 1 12 7 8 1 13 8 9 1 14 8 41 1 15 8 42 1 16 9 10 1 17 10 11 2 18 10 12 1 19 11 13 1 20 11 43 1 21 12 14 2 22 12 44 1 23 13 15 1 24 13 16 2 25 14 16 1 26 14 45 1 27 15 17 1 28 16 18 1 29 17 19 1 30 17 18 2 31 19 20 2 32 19 21 1 33 20 22 1 34 20 23 1 35 21 24 2 36 21 46 1 37 22 25 2 38 23 47 1 39 23 48 1 40 24 26 1 41 24 25 1 42 25 49 1 43 26 27 1 44 26 28 2 45 27 29 2 46 27 50 1 47 28 30 1 48 28 51 1 49 29 30 1 50 30 31 1 51 31 32 1 52 31 33 1 53 31 52 1 54 32 34 1 55 32 53 1 56 32 54 1 57 33 35 1 58 33 55 1 59 33 56 1 60 34 36 1 61 34 57 1 62 34 58 1 63 35 36 1 64 35 59 1 65 35 60 1 66 36 61 1 @SUBSTRUCTURE 1 noname 1