@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447879 54 59 1 SMALL USER_CHARGES @ATOM 1 F1 23.3678 -15.0664 -1.4820 F 1 noname -0.1287 2 C1 22.1628 -14.7084 -1.8200 C.2 1 noname 0.0773 3 N1 21.8297 -14.6083 -3.1319 N.2 1 noname -0.2399 4 C2 21.2017 -14.4243 -0.8360 C.2 1 noname 0.0176 5 C3 20.5937 -14.2403 -3.5509 C.2 1 noname 0.0071 6 C4 19.9117 -14.0413 -1.2399 C.2 1 noname 0.0017 7 C5 19.5987 -13.9462 -2.6058 C.2 1 noname -0.0375 8 N2 18.9397 -13.7532 -0.2799 N.3 1 noname -0.1289 9 C6 18.2156 -12.5242 0.0310 C.3 1 noname 0.0112 10 C7 18.3286 -14.5772 0.7600 C.3 1 noname 0.0112 11 C8 17.5276 -13.3222 1.1530 C.3 1 noname 0.0294 12 C9 17.6636 -12.8141 2.5351 C.2 1 noname -0.0555 13 C10 18.9425 -12.5791 3.0811 C.2 1 noname -0.0579 14 C11 16.5255 -12.5521 3.3241 C.2 1 noname -0.0823 15 C12 19.0895 -12.0700 4.3841 C.2 1 noname -0.0320 16 C13 16.6615 -12.0680 4.6351 C.2 1 noname -0.0631 17 N3 20.3364 -11.8840 4.8742 N.3 1 noname -0.0083 18 C14 17.9404 -11.8350 5.1672 C.2 1 noname -0.0636 19 C15 20.8453 -10.7780 5.4892 C.2 1 noname 0.0216 20 C16 22.0173 -10.8889 6.2313 C.2 1 noname 0.0667 21 C17 20.3953 -9.4569 5.6353 C.2 1 noname 0.0619 22 O1 22.7192 -11.9179 6.3434 O.2 1 noname -0.2824 23 N4 22.2582 -9.7359 6.8503 N.3 1 noname 0.0817 24 C18 21.3043 -8.8609 6.5243 C.2 1 noname 0.0739 25 C19 19.3323 -8.7869 4.9693 C.2 1 noname -0.0147 26 O2 21.3402 -7.6679 6.8964 O.2 1 noname -0.2850 27 C20 18.5672 -7.6868 5.3804 C.2 1 noname -0.0236 28 C21 18.8812 -9.0618 3.6734 C.2 1 noname -0.0808 29 C22 17.7032 -7.3598 4.3335 C.2 1 noname -0.0830 30 C23 18.4962 -6.9728 6.5934 C.2 1 noname -0.0371 31 N5 17.9152 -8.2018 3.3174 N.3 1 noname -0.0528 32 C24 16.7852 -6.3018 4.4295 C.2 1 noname -0.0434 33 C25 17.5812 -5.9068 6.7075 C.2 1 noname -0.0536 34 C26 16.7351 -5.5697 5.6315 C.2 1 noname -0.0511 35 H1 21.4347 -14.4933 0.1549 H 1 noname 0.0687 36 H2 20.3887 -14.1793 -4.5488 H 1 noname 0.0840 37 H3 18.6637 -13.6682 -2.9068 H 1 noname 0.0655 38 H4 17.5516 -12.1742 -0.7598 H 1 noname 0.0441 39 H5 18.8496 -11.6882 0.3301 H 1 noname 0.0441 40 H6 19.0296 -14.9731 1.4960 H 1 noname 0.0441 41 H7 17.7316 -15.4101 0.3861 H 1 noname 0.0441 42 H8 16.4676 -13.4601 0.9291 H 1 noname 0.0379 43 H9 19.7735 -12.7690 2.5181 H 1 noname 0.0642 44 H10 15.5915 -12.7150 2.9451 H 1 noname 0.0625 45 H11 15.8325 -11.8880 5.2022 H 1 noname 0.0623 46 H12 20.9184 -12.6610 4.8572 H 1 noname 0.1343 47 H13 18.0334 -11.4899 6.1232 H 1 noname 0.0639 48 H14 23.0132 -9.5549 7.4283 H 1 noname 0.1407 49 H15 19.2652 -9.7728 3.0524 H 1 noname 0.0795 50 H16 19.0782 -7.2248 7.3905 H 1 noname 0.0629 51 H17 17.4572 -8.1858 2.4635 H 1 noname 0.1522 52 H18 16.1662 -6.0737 3.6515 H 1 noname 0.0642 53 H19 17.5262 -5.3797 7.5795 H 1 noname 0.0622 54 H20 16.0751 -4.7977 5.7265 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 4 35 1 7 5 7 2 8 5 36 1 9 6 8 1 10 6 7 1 11 7 37 1 12 8 9 1 13 8 10 1 14 9 11 1 15 9 38 1 16 9 39 1 17 10 11 1 18 10 40 1 19 10 41 1 20 11 12 1 21 11 42 1 22 12 13 2 23 12 14 1 24 13 15 1 25 13 43 1 26 14 16 2 27 14 44 1 28 15 17 1 29 15 18 2 30 16 18 1 31 16 45 1 32 17 19 1 33 17 46 1 34 18 47 1 35 19 20 1 36 19 21 2 37 20 22 2 38 20 23 1 39 21 24 1 40 21 25 1 41 23 24 1 42 23 48 1 43 24 26 2 44 25 27 1 45 25 28 2 46 27 29 2 47 27 30 1 48 28 31 1 49 28 49 1 50 29 32 1 51 29 31 1 52 30 33 2 53 30 50 1 54 31 51 1 55 32 34 2 56 32 52 1 57 33 34 1 58 33 53 1 59 34 54 1 @SUBSTRUCTURE 1 noname 1