@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446608 78 83 1 SMALL USER_CHARGES @ATOM 1 F1 9.9413 -5.2700 5.8861 F 1 noname -0.1530 2 C1 9.8402 -4.2809 5.0411 C.2 1 noname 0.0669 3 C2 9.1022 -4.4299 3.8531 C.2 1 noname 0.0544 4 C3 10.4932 -3.0688 5.3181 C.2 1 noname 0.0409 5 O1 8.4791 -5.6159 3.5901 O.3 1 noname -0.1899 6 C4 9.0081 -3.3468 2.9551 C.2 1 noname 0.0039 7 C5 10.4142 -1.9878 4.4201 C.2 1 noname 0.0057 8 C6 8.8101 -6.3389 2.4771 C.2 1 noname 0.0164 9 C7 9.6611 -2.1357 3.2342 C.2 1 noname -0.0130 10 N1 11.0702 -0.8967 4.7702 N.2 1 noname -0.2315 11 C8 7.8230 -6.6449 1.5161 C.2 1 noname 0.0038 12 C9 10.1311 -6.7969 2.2942 C.2 1 noname -0.0059 13 C10 11.2091 0.2533 4.1522 C.2 1 noname 0.0597 14 C11 8.2060 -7.3948 0.3721 C.2 1 noname 0.0407 15 C12 6.4839 -6.2178 1.6462 C.2 1 noname 0.0234 16 C13 10.4521 -7.5339 1.1452 C.2 1 noname -0.0051 17 C14 11.9611 1.3104 4.7133 C.2 1 noname 0.0907 18 N2 9.4900 -7.8058 0.2312 N.2 1 noname -0.2634 19 C15 7.2589 -7.7038 -0.6168 C.2 1 noname 0.0346 20 C16 5.5318 -6.5378 0.6572 C.2 1 noname 0.0426 21 C17 12.1001 2.5274 4.0253 C.2 1 noname 0.0462 22 C18 12.6131 1.2184 5.9714 C.2 1 noname 0.0881 23 C19 5.9278 -7.2788 -0.4737 C.2 1 noname 0.0550 24 O2 4.2367 -6.1157 0.7372 O.3 1 noname -0.2657 25 O3 11.4940 2.6715 2.8143 O.3 1 noname -0.2626 26 N3 12.8350 3.5695 4.5554 N.3 1 noname -0.0957 27 O4 12.5691 0.1944 6.6874 O.2 1 noname -0.2815 28 N4 13.3211 2.2615 6.4604 N.3 1 noname 0.0972 29 O5 5.0217 -7.5788 -1.4377 O.3 1 noname -0.2611 30 C20 3.4696 -6.3317 1.9253 C.3 1 noname 0.0424 31 C21 13.4430 3.4236 5.7795 C.2 1 noname 0.0966 32 C22 12.9710 4.7376 3.8634 C.2 1 noname -0.0152 33 C23 4.1727 -8.7068 -1.2186 C.3 1 noname 0.0547 34 O6 14.1240 4.3297 6.3125 O.2 1 noname -0.2614 35 C24 12.0609 5.7977 4.0604 C.2 1 noname -0.0250 36 C25 14.0180 4.8927 2.9314 C.2 1 noname -0.0250 37 C26 3.0436 -8.7037 -2.2556 C.3 1 noname -0.0162 38 C27 12.1979 6.9948 3.3354 C.2 1 noname -0.0512 39 C28 14.1560 6.0898 2.2074 C.2 1 noname -0.0512 40 C29 2.2055 -7.4166 -2.1776 C.3 1 noname 0.0004 41 C30 13.2469 7.1408 2.4114 C.2 1 noname -0.0534 42 N5 1.6615 -7.1845 -0.8255 N.3 1 noname -0.3031 43 C31 0.7004 -8.2145 -0.4114 C.3 1 noname -0.0017 44 C32 0.8944 -5.9294 -0.7635 C.3 1 noname -0.0017 45 C33 -0.0406 -7.5755 0.7625 C.3 1 noname -0.0392 46 C34 -0.0696 -6.0834 0.4195 C.3 1 noname -0.0392 47 H1 11.0352 -2.9738 6.1782 H 1 noname 0.0677 48 H2 8.4641 -3.4428 2.0971 H 1 noname 0.0652 49 H3 9.5851 -1.3666 2.5692 H 1 noname 0.0646 50 H4 10.8511 -6.5938 2.9883 H 1 noname 0.0666 51 H5 10.7681 0.3903 3.2422 H 1 noname 0.0849 52 H6 6.1998 -5.6567 2.4513 H 1 noname 0.0659 53 H7 11.4061 -7.8618 0.9952 H 1 noname 0.0840 54 H8 7.5379 -8.2378 -1.4418 H 1 noname 0.0674 55 H9 11.6250 3.5436 2.3863 H 1 noname 0.2193 56 H10 13.7540 2.1715 7.3225 H 1 noname 0.1418 57 H11 3.9456 -5.8716 2.7924 H 1 noname 0.0535 58 H12 3.3476 -7.4027 2.0994 H 1 noname 0.0535 59 H13 2.4846 -5.8846 1.7924 H 1 noname 0.0535 60 H14 3.7306 -8.6787 -0.2206 H 1 noname 0.0572 61 H15 4.7526 -9.6248 -1.3256 H 1 noname 0.0572 62 H16 11.2988 5.6998 4.7325 H 1 noname 0.0639 63 H17 14.6830 4.1327 2.7814 H 1 noname 0.0639 64 H18 2.4025 -9.5687 -2.0846 H 1 noname 0.0303 65 H19 3.4775 -8.7816 -3.2526 H 1 noname 0.0303 66 H20 11.5388 7.7599 3.4835 H 1 noname 0.0623 67 H21 14.9180 6.1958 1.5364 H 1 noname 0.0623 68 H22 1.3934 -7.4815 -2.9036 H 1 noname 0.0431 69 H23 2.8425 -6.5735 -2.4486 H 1 noname 0.0431 70 H24 13.3509 8.0129 1.8905 H 1 noname 0.0622 71 H25 1.2083 -9.1255 -0.0924 H 1 noname 0.0430 72 H26 -0.0036 -8.4355 -1.2164 H 1 noname 0.0430 73 H27 1.5634 -5.0814 -0.6104 H 1 noname 0.0430 74 H28 0.3163 -5.7864 -1.6775 H 1 noname 0.0430 75 H29 -1.0477 -7.9824 0.8636 H 1 noname 0.0280 76 H30 0.5243 -7.7314 1.6826 H 1 noname 0.0280 77 H31 0.2683 -5.4933 1.2716 H 1 noname 0.0280 78 H32 -1.0747 -5.7743 0.1276 H 1 noname 0.0280 @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 47 1 8 5 8 1 9 6 9 2 10 6 48 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 49 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 50 1 21 13 17 1 22 13 51 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 52 1 27 16 18 2 28 16 53 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 54 1 33 20 24 1 34 20 23 2 35 21 25 1 36 21 26 1 37 22 27 2 38 22 28 1 39 23 29 1 40 24 30 1 41 25 55 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 56 1 46 29 33 1 47 30 57 1 48 30 58 1 49 30 59 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 60 1 55 33 61 1 56 35 38 1 57 35 62 1 58 36 39 2 59 36 63 1 60 37 40 1 61 37 64 1 62 37 65 1 63 38 41 2 64 38 66 1 65 39 41 1 66 39 67 1 67 40 42 1 68 40 68 1 69 40 69 1 70 41 70 1 71 42 43 1 72 42 44 1 73 43 45 1 74 43 71 1 75 43 72 1 76 44 46 1 77 44 73 1 78 44 74 1 79 45 46 1 80 45 75 1 81 45 76 1 82 46 77 1 83 46 78 1 @SUBSTRUCTURE 1 noname 1