@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439759 75 78 1 SMALL USER_CHARGES @ATOM 1 F1 26.0836 -2.1263 5.4104 F 1 noname -0.1536 2 C1 25.1856 -2.8772 5.9844 C.2 1 noname 0.0621 3 C2 24.2546 -3.5971 5.2095 C.2 1 noname 0.0523 4 C3 25.1545 -2.9671 7.3884 C.2 1 noname 0.0275 5 O1 24.2705 -3.4851 3.8477 O.3 1 noname -0.1901 6 C4 23.2836 -4.3890 5.8535 C.2 1 noname -0.0008 7 C5 24.1896 -3.7690 8.0334 C.2 1 noname -0.0130 8 C6 24.5035 -4.5580 3.0267 C.2 1 noname 0.0164 9 C7 23.2466 -4.4670 7.2555 C.2 1 noname -0.0266 10 N1 24.0996 -3.8589 9.3834 N.3 1 noname -0.1294 11 C8 23.6855 -4.7579 1.8939 C.2 1 noname 0.0038 12 C9 25.5824 -5.4338 3.2708 C.2 1 noname -0.0059 13 C10 25.1335 -4.0539 10.2404 C.2 1 noname 0.0844 14 C11 23.9704 -5.8518 1.0379 C.2 1 noname 0.0407 15 C12 22.5945 -3.9159 1.5899 C.2 1 noname 0.0234 16 C13 25.8183 -6.4987 2.3899 C.2 1 noname -0.0051 17 O2 26.3144 -4.1888 9.8454 O.2 1 noname -0.2618 18 N2 24.9144 -4.1248 11.5673 N.3 1 noname 0.0733 19 N3 25.0143 -6.6727 1.3150 N.2 1 noname -0.2634 20 C14 23.1754 -6.0917 -0.0939 C.2 1 noname 0.0346 21 C15 21.7905 -4.1579 0.4550 C.2 1 noname 0.0426 22 N4 23.7625 -3.9748 12.0653 N.2 1 noname -0.2735 23 C16 22.0834 -5.2497 -0.3858 C.2 1 noname 0.0550 24 O3 20.7265 -3.3719 0.1081 O.3 1 noname -0.2657 25 C17 23.5454 -4.0657 13.3223 C.2 1 noname 0.0204 26 O4 21.2704 -5.4597 -1.4597 O.3 1 noname -0.2611 27 C18 20.3715 -2.1859 0.8231 C.3 1 noname 0.0424 28 C19 22.2195 -3.8637 13.8463 C.3 1 noname -0.0102 29 C20 21.7704 -5.9786 -2.6946 C.3 1 noname 0.0547 30 C21 21.7245 -5.1356 14.5523 C.3 1 noname -0.0577 31 C22 22.2164 -2.6818 14.8293 C.3 1 noname -0.0577 32 C23 20.6724 -5.8826 -3.7655 C.3 1 noname -0.0162 33 C24 19.9993 -4.4987 -3.7594 C.3 1 noname 0.0004 34 N5 20.9982 -3.4097 -3.7504 N.3 1 noname -0.3031 35 C25 21.6032 -3.2317 -5.0863 C.3 1 noname -0.0018 36 C26 20.3733 -2.1507 -3.2974 C.3 1 noname -0.0018 37 C27 22.7021 -2.1607 -5.0322 C.3 1 noname -0.0403 38 C28 21.4351 -1.0487 -3.1763 C.3 1 noname -0.0403 39 C29 22.1231 -0.8307 -4.5302 C.3 1 noname -0.0509 40 H1 25.8315 -2.4411 7.9424 H 1 noname 0.0671 41 H2 22.5976 -4.9029 5.2996 H 1 noname 0.0651 42 H3 22.5315 -5.0379 7.7085 H 1 noname 0.0640 43 H4 23.2116 -3.8269 9.7734 H 1 noname 0.1385 44 H5 26.1933 -5.2918 4.0748 H 1 noname 0.0666 45 H6 22.3824 -3.1249 2.1979 H 1 noname 0.0659 46 H7 26.5962 -7.1387 2.5559 H 1 noname 0.0840 47 H8 25.6704 -4.2788 12.1533 H 1 noname 0.1604 48 H9 23.3873 -6.8827 -0.7008 H 1 noname 0.0674 49 H10 24.2894 -4.2657 13.9473 H 1 noname 0.0807 50 H11 19.5065 -1.7309 0.3412 H 1 noname 0.0535 51 H12 20.1135 -2.4288 1.8551 H 1 noname 0.0535 52 H13 21.1984 -1.4739 0.8082 H 1 noname 0.0535 53 H14 21.5315 -3.6337 13.0294 H 1 noname 0.0356 54 H15 22.6313 -5.3926 -3.0215 H 1 noname 0.0572 55 H16 22.0663 -7.0225 -2.5795 H 1 noname 0.0572 56 H17 20.7145 -4.9716 14.9323 H 1 noname 0.0237 57 H18 21.7064 -5.9675 13.8464 H 1 noname 0.0237 58 H19 22.3824 -5.3856 15.3863 H 1 noname 0.0237 59 H20 21.2045 -2.5207 15.2033 H 1 noname 0.0237 60 H21 22.8793 -2.8887 15.6693 H 1 noname 0.0237 61 H22 22.5524 -1.7778 14.3204 H 1 noname 0.0237 62 H23 21.1103 -6.0785 -4.7434 H 1 noname 0.0303 63 H24 19.9133 -6.6395 -3.5654 H 1 noname 0.0303 64 H25 19.3403 -4.4076 -4.6233 H 1 noname 0.0431 65 H26 19.3903 -4.4376 -2.8554 H 1 noname 0.0431 66 H27 20.8402 -2.9336 -5.8082 H 1 noname 0.0430 67 H28 22.0561 -4.1666 -5.4162 H 1 noname 0.0430 68 H29 19.5992 -1.8387 -4.0003 H 1 noname 0.0430 69 H30 19.9222 -2.2987 -2.3154 H 1 noname 0.0430 70 H31 23.4910 -2.4907 -4.3562 H 1 noname 0.0279 71 H32 23.1220 -2.0207 -6.0291 H 1 noname 0.0279 72 H33 22.1770 -1.3467 -2.4343 H 1 noname 0.0279 73 H34 20.9621 -0.1208 -2.8543 H 1 noname 0.0279 74 H35 21.3961 -0.4557 -5.2511 H 1 noname 0.0267 75 H36 22.9250 -0.1017 -4.4192 H 1 noname 0.0267 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 40 1 8 5 8 1 9 6 9 2 10 6 41 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 42 1 16 10 13 1 17 10 43 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 44 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 45 1 28 16 19 2 29 16 46 1 30 18 22 1 31 18 47 1 32 20 23 1 33 20 48 1 34 21 24 1 35 21 23 2 36 22 25 2 37 23 26 1 38 24 27 1 39 25 28 1 40 25 49 1 41 26 29 1 42 27 50 1 43 27 51 1 44 27 52 1 45 28 30 1 46 28 31 1 47 28 53 1 48 29 32 1 49 29 54 1 50 29 55 1 51 30 56 1 52 30 57 1 53 30 58 1 54 31 59 1 55 31 60 1 56 31 61 1 57 32 33 1 58 32 62 1 59 32 63 1 60 33 34 1 61 33 64 1 62 33 65 1 63 34 35 1 64 34 36 1 65 35 37 1 66 35 66 1 67 35 67 1 68 36 38 1 69 36 68 1 70 36 69 1 71 37 39 1 72 37 70 1 73 37 71 1 74 38 39 1 75 38 72 1 76 38 73 1 77 39 74 1 78 39 75 1 @SUBSTRUCTURE 1 noname 1