@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442153 63 67 1 SMALL USER_CHARGES @ATOM 1 S1 14.3267 -13.5120 1.2558 S.3 1 noname -0.1983 2 C1 12.6227 -13.7480 1.4729 C.2 1 noname 0.0861 3 C2 14.3626 -15.0649 0.4959 C.2 1 noname 0.0283 4 N1 12.1517 -14.9139 0.9989 N.2 1 noname -0.2255 5 N2 11.8817 -12.7849 2.0689 N.3 1 noname 0.0512 6 C3 13.1106 -15.6638 0.4450 C.2 1 noname 0.0252 7 C4 15.5986 -15.6569 -0.0459 C.3 1 noname 0.0602 8 C5 10.5476 -12.8219 2.3060 C.2 1 noname 0.0472 9 C6 16.6585 -15.9958 0.9371 C.2 1 noname -0.0541 10 N3 9.7716 -13.8848 1.9821 N.2 1 noname -0.2341 11 C7 9.9516 -11.7038 2.9100 C.2 1 noname -0.0016 12 C8 17.8944 -16.4488 0.4281 C.2 1 noname -0.0580 13 C9 16.5005 -15.9098 2.3411 C.2 1 noname -0.0580 14 C10 8.4396 -13.9067 2.2131 C.2 1 noname 0.0884 15 C11 8.5636 -11.7227 3.1611 C.2 1 noname 0.0463 16 C12 18.9474 -16.7987 1.2902 C.2 1 noname -0.0616 17 C13 17.5524 -16.2607 3.2051 C.2 1 noname -0.0616 18 N4 7.8655 -12.8287 2.7912 N.2 1 noname -0.2366 19 N5 7.6586 -14.9597 1.8932 N.3 1 noname -0.0667 20 C14 7.8076 -10.5907 3.7721 C.3 1 noname 0.3147 21 C15 18.7763 -16.7046 2.6802 C.2 1 noname -0.0638 22 C16 8.1055 -16.1746 1.3003 C.3 1 noname 0.0144 23 F1 6.9666 -10.1107 2.7912 F 1 noname -0.1939 24 F2 6.9715 -11.0886 4.7491 F 1 noname -0.1939 25 C17 8.6355 -9.5076 4.3902 C.2 1 noname -0.0254 26 C18 8.7504 -15.9625 -0.0825 C.3 1 noname -0.0348 27 C19 9.0434 -16.9755 2.2333 C.3 1 noname -0.0348 28 C20 9.3994 -9.7816 5.5492 C.2 1 noname -0.0194 29 C21 8.6984 -8.2016 3.8472 C.2 1 noname -0.0194 30 C22 8.9734 -17.3115 -0.7945 C.3 1 noname -0.0255 31 C23 9.9584 -17.9425 1.4573 C.3 1 noname -0.0255 32 C24 10.1954 -8.7895 6.1472 C.2 1 noname -0.0013 33 C25 9.4944 -7.2076 4.4412 C.2 1 noname -0.0013 34 C26 9.2793 -18.4654 0.1825 C.3 1 noname 0.0542 35 C27 10.2433 -7.5005 5.5933 C.2 1 noname 0.0244 36 O1 8.0743 -19.1354 0.5335 O.3 1 noname -0.3930 37 F3 10.9823 -6.5785 6.1443 F 1 noname -0.1655 38 H1 12.3546 -11.9859 2.3480 H 1 noname 0.1381 39 H2 12.9376 -16.5788 0.0300 H 1 noname 0.0851 40 H3 15.3486 -16.5658 -0.5958 H 1 noname 0.0374 41 H4 16.0055 -14.9359 -0.7568 H 1 noname 0.0374 42 H5 10.5215 -10.8918 3.1481 H 1 noname 0.0677 43 H6 18.0304 -16.5237 -0.5807 H 1 noname 0.0625 44 H7 15.6184 -15.5967 2.7461 H 1 noname 0.0625 45 H8 19.8353 -17.1226 0.9052 H 1 noname 0.0622 46 H9 17.4243 -16.1947 4.2151 H 1 noname 0.0622 47 H10 6.7115 -14.8786 2.0873 H 1 noname 0.1315 48 H11 19.5393 -16.9595 3.3072 H 1 noname 0.0622 49 H12 7.2125 -16.7805 1.1413 H 1 noname 0.0469 50 H13 9.7144 -15.4685 0.0374 H 1 noname 0.0283 51 H14 8.1074 -15.3335 -0.6985 H 1 noname 0.0283 52 H15 8.4274 -17.5484 2.9273 H 1 noname 0.0283 53 H16 9.6763 -16.3025 2.8103 H 1 noname 0.0283 54 H17 9.3764 -10.7145 5.9623 H 1 noname 0.0628 55 H18 8.1674 -7.9686 3.0093 H 1 noname 0.0628 56 H19 9.8093 -17.1994 -1.4854 H 1 noname 0.0293 57 H20 8.0824 -17.5644 -1.3704 H 1 noname 0.0293 58 H21 10.8703 -17.4164 1.1744 H 1 noname 0.0293 59 H22 10.2263 -18.7794 2.1024 H 1 noname 0.0293 60 H23 10.7373 -9.0105 6.9833 H 1 noname 0.0653 61 H24 9.5263 -6.2725 4.0323 H 1 noname 0.0653 62 H25 9.9403 -19.1803 -0.3084 H 1 noname 0.0600 63 H26 8.1943 -19.8873 1.1495 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 38 1 10 6 39 1 11 7 9 1 12 7 40 1 13 7 41 1 14 8 10 2 15 8 11 1 16 9 12 2 17 9 13 1 18 10 14 1 19 11 15 2 20 11 42 1 21 12 16 1 22 12 43 1 23 13 17 2 24 13 44 1 25 14 18 2 26 14 19 1 27 15 20 1 28 15 18 1 29 16 21 2 30 16 45 1 31 17 21 1 32 17 46 1 33 19 22 1 34 19 47 1 35 20 23 1 36 20 24 1 37 20 25 1 38 21 48 1 39 22 26 1 40 22 27 1 41 22 49 1 42 25 28 2 43 25 29 1 44 26 30 1 45 26 50 1 46 26 51 1 47 27 31 1 48 27 52 1 49 27 53 1 50 28 32 1 51 28 54 1 52 29 33 2 53 29 55 1 54 30 34 1 55 30 56 1 56 30 57 1 57 31 34 1 58 31 58 1 59 31 59 1 60 32 35 2 61 32 60 1 62 33 35 1 63 33 61 1 64 34 36 1 65 34 62 1 66 35 37 1 67 36 63 1 @SUBSTRUCTURE 1 noname 1