@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443871 45 48 1 SMALL USER_CHARGES @ATOM 1 F1 12.2016 -11.5846 6.1317 F 1 noname -0.1655 2 C1 12.8685 -12.0216 5.1018 C.2 1 noname 0.0234 3 C2 13.2435 -13.3745 5.0258 C.2 1 noname -0.0049 4 C3 13.2155 -11.1406 4.0618 C.2 1 noname -0.0049 5 C4 13.9644 -13.8434 3.9149 C.2 1 noname -0.0322 6 C5 13.9364 -11.6125 2.9509 C.2 1 noname -0.0322 7 C6 14.3194 -12.9674 2.8680 C.2 1 noname -0.0444 8 C7 15.0833 -13.4583 1.7021 C.3 1 noname 0.0958 9 O1 14.4033 -14.5563 1.0961 O.3 1 noname -0.3707 10 C8 16.4972 -13.9283 2.0921 C.3 1 noname 0.0362 11 C9 15.0463 -15.1102 -0.0497 C.3 1 noname 0.0608 12 N1 17.1732 -14.4382 0.9321 N.3 1 noname -0.0993 13 C10 16.4932 -15.5171 0.2782 C.3 1 noname 0.0291 14 C11 18.3191 -13.8442 0.4542 C.2 1 noname -0.0734 15 N2 18.4730 -12.5722 0.7692 N.2 1 noname -0.2128 16 N3 19.2880 -14.4371 -0.3446 N.3 1 noname 0.0469 17 C12 19.4459 -11.7682 0.3483 C.2 1 noname 0.0663 18 C13 20.2960 -13.6571 -0.8666 C.2 1 noname 0.0640 19 C14 19.3720 -15.8520 -0.5636 C.3 1 noname 0.0021 20 C15 19.4839 -10.4162 0.7714 C.2 1 noname 0.0460 21 C16 20.3979 -12.2981 -0.5315 C.2 1 noname 0.0838 22 O2 21.1719 -14.1400 -1.6205 O.2 1 noname -0.2890 23 N4 20.5578 -9.6381 0.4734 N.2 1 noname -0.1969 24 C17 18.4279 -9.8422 1.5084 C.2 1 noname 0.0298 25 C18 20.6518 -8.3421 0.8535 C.2 1 noname 0.0630 26 C19 18.5398 -8.4991 1.8944 C.2 1 noname 0.0233 27 N5 19.6408 -7.7861 1.5605 N.2 1 noname -0.2154 28 H1 12.9934 -14.0194 5.7768 H 1 noname 0.0653 29 H2 12.9465 -10.1575 4.1109 H 1 noname 0.0653 30 H3 14.2294 -14.8283 3.8670 H 1 noname 0.0627 31 H4 14.1844 -10.9645 2.2030 H 1 noname 0.0627 32 H5 15.1862 -12.6623 0.9601 H 1 noname 0.0668 33 H6 16.4242 -14.7372 2.8211 H 1 noname 0.0466 34 H7 17.0322 -13.1022 2.5661 H 1 noname 0.0466 35 H8 15.0552 -14.3672 -0.8486 H 1 noname 0.0580 36 H9 14.4902 -15.9851 -0.3867 H 1 noname 0.0580 37 H10 16.9491 -15.7890 -0.6706 H 1 noname 0.0459 38 H11 16.4801 -16.3881 0.9352 H 1 noname 0.0459 39 H12 20.4079 -16.1889 -0.4895 H 1 noname 0.0404 40 H13 18.8139 -16.4130 0.1864 H 1 noname 0.0404 41 H14 18.9989 -16.0950 -1.5595 H 1 noname 0.0404 42 H15 21.1588 -11.7281 -0.9054 H 1 noname 0.0698 43 H16 17.5969 -10.3791 1.7604 H 1 noname 0.0662 44 H17 21.4747 -7.7911 0.6095 H 1 noname 0.1061 45 H18 17.7908 -8.0571 2.4284 H 1 noname 0.0840 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 2 9 5 30 1 10 6 7 1 11 6 31 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 32 1 16 9 11 1 17 10 12 1 18 10 33 1 19 10 34 1 20 11 13 1 21 11 35 1 22 11 36 1 23 12 14 1 24 12 13 1 25 13 37 1 26 13 38 1 27 14 15 2 28 14 16 1 29 15 17 1 30 16 18 1 31 16 19 1 32 17 20 1 33 17 21 2 34 18 22 2 35 18 21 1 36 19 39 1 37 19 40 1 38 19 41 1 39 20 23 2 40 20 24 1 41 21 42 1 42 23 25 1 43 24 26 2 44 24 43 1 45 25 27 2 46 25 44 1 47 26 27 1 48 26 45 1 @SUBSTRUCTURE 1 noname 1