@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439784 76 80 1 SMALL USER_CHARGES @ATOM 1 F1 22.1509 -20.2771 5.3735 F 1 noname -0.1536 2 C1 22.8339 -19.4420 6.1076 C.2 1 noname 0.0621 3 C2 23.6998 -18.4899 5.5216 C.2 1 noname 0.0523 4 C3 22.6828 -19.4930 7.5047 C.2 1 noname 0.0275 5 O1 23.8858 -18.3709 4.1706 O.3 1 noname -0.1901 6 C4 24.3858 -17.5859 6.3517 C.2 1 noname -0.0008 7 C5 23.3678 -18.5859 8.3348 C.2 1 noname -0.0130 8 C6 24.1678 -19.4339 3.3516 C.2 1 noname 0.0164 9 C7 24.2318 -17.6378 7.7479 C.2 1 noname -0.0266 10 N1 23.1788 -18.7038 9.6760 N.3 1 noname -0.1294 11 C8 23.4777 -19.5678 2.1266 C.2 1 noname 0.0038 12 C9 25.1538 -20.3789 3.7007 C.2 1 noname -0.0059 13 C10 23.1067 -17.6937 10.5811 C.2 1 noname 0.0847 14 C11 23.7847 -20.6739 1.2936 C.2 1 noname 0.0407 15 C12 22.4897 -18.6507 1.7127 C.2 1 noname 0.0234 16 C13 25.4207 -21.4509 2.8367 C.2 1 noname -0.0051 17 O2 23.2137 -16.4886 10.2591 O.2 1 noname -0.2617 18 N2 22.8897 -17.9667 11.8831 N.3 1 noname 0.0752 19 N3 24.7337 -21.5638 1.6737 N.2 1 noname -0.2634 20 C14 23.1046 -20.8538 0.0776 C.2 1 noname 0.0346 21 C15 21.8186 -18.8237 0.4887 C.2 1 noname 0.0426 22 N4 22.7656 -19.1517 12.3072 N.2 1 noname -0.2663 23 C16 22.1136 -19.9367 -0.3262 C.2 1 noname 0.0550 24 O3 20.8575 -17.9166 0.1597 O.3 1 noname -0.2657 25 C17 22.5426 -19.4267 13.5383 C.2 1 noname 0.0123 26 O4 21.4165 -20.1057 -1.4843 O.3 1 noname -0.2611 27 C18 21.0004 -17.1395 -1.0322 C.3 1 noname 0.0424 28 C19 22.4135 -20.7257 13.9934 C.2 1 noname -0.0358 29 C20 20.9264 -21.3977 -1.8512 C.3 1 noname 0.0547 30 C21 22.1165 -20.9556 15.3535 C.2 1 noname -0.0197 31 C22 22.5765 -21.8407 13.1394 C.2 1 noname -0.0197 32 C23 19.9203 -21.2636 -3.0042 C.3 1 noname -0.0162 33 C24 21.9864 -22.2636 15.8515 C.2 1 noname -0.0011 34 C25 22.4474 -23.1507 13.6345 C.2 1 noname -0.0011 35 C26 18.8812 -20.1585 -2.7362 C.3 1 noname 0.0004 36 C27 22.1514 -23.3636 14.9915 C.2 1 noname 0.0308 37 N5 18.3892 -20.1755 -1.3430 N.3 1 noname -0.3031 38 F2 22.0323 -24.5766 15.4516 F 1 noname -0.1647 39 C28 17.6511 -18.9304 -1.0510 C.3 1 noname -0.0018 40 C29 17.5271 -21.3485 -1.0890 C.3 1 noname -0.0018 41 C30 17.2580 -18.8873 0.4330 C.3 1 noname -0.0403 42 C31 17.1251 -21.3944 0.3930 C.3 1 noname -0.0403 43 C32 16.3899 -20.1044 0.7821 C.3 1 noname -0.0509 44 H1 22.0607 -20.1890 7.9188 H 1 noname 0.0671 45 H2 25.0078 -16.8908 5.9378 H 1 noname 0.0651 46 H3 24.7538 -16.9848 8.3319 H 1 noname 0.0640 47 H4 23.0277 -19.5968 10.0210 H 1 noname 0.1385 48 H5 25.6707 -20.2888 4.5758 H 1 noname 0.0666 49 H6 22.2506 -17.8507 2.3007 H 1 noname 0.0659 50 H7 26.1297 -22.1418 3.0808 H 1 noname 0.0840 51 H8 22.8316 -17.2276 12.5082 H 1 noname 0.1604 52 H9 23.3286 -21.6558 -0.5113 H 1 noname 0.0674 53 H10 22.4625 -18.6766 14.1854 H 1 noname 0.0859 54 H11 20.1734 -16.4324 -1.0881 H 1 noname 0.0535 55 H12 21.9394 -16.5834 -1.0081 H 1 noname 0.0535 56 H13 20.9774 -17.7745 -1.9172 H 1 noname 0.0535 57 H14 21.7484 -22.0407 -2.1682 H 1 noname 0.0572 58 H15 20.4203 -21.8567 -0.9991 H 1 noname 0.0572 59 H16 21.9934 -20.1685 15.9925 H 1 noname 0.0630 60 H17 22.7924 -21.7056 12.1504 H 1 noname 0.0630 61 H18 20.4593 -21.0216 -3.9202 H 1 noname 0.0303 62 H19 19.4122 -22.2187 -3.1421 H 1 noname 0.0303 63 H20 21.7724 -22.4116 16.8386 H 1 noname 0.0653 64 H21 22.5694 -23.9447 13.0055 H 1 noname 0.0653 65 H22 19.3682 -19.2014 -2.9281 H 1 noname 0.0431 66 H23 18.0491 -20.2665 -3.4341 H 1 noname 0.0431 67 H24 16.7540 -18.8673 -1.6690 H 1 noname 0.0430 68 H25 18.2851 -18.0683 -1.2600 H 1 noname 0.0430 69 H26 16.6300 -21.2994 -1.7090 H 1 noname 0.0430 70 H27 18.0661 -22.2665 -1.3210 H 1 noname 0.0430 71 H28 18.1621 -18.8973 1.0441 H 1 noname 0.0279 72 H29 16.7000 -17.9723 0.6361 H 1 noname 0.0279 73 H30 16.4730 -22.2504 0.5671 H 1 noname 0.0279 74 H31 18.0221 -21.4984 1.0051 H 1 noname 0.0279 75 H32 15.4458 -20.0463 0.2381 H 1 noname 0.0267 76 H33 16.1849 -20.1113 1.8532 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 44 1 8 5 8 1 9 6 9 2 10 6 45 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 46 1 16 10 13 1 17 10 47 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 48 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 49 1 28 16 19 2 29 16 50 1 30 18 22 1 31 18 51 1 32 20 23 1 33 20 52 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 53 1 41 26 29 1 42 27 54 1 43 27 55 1 44 27 56 1 45 28 30 2 46 28 31 1 47 29 32 1 48 29 57 1 49 29 58 1 50 30 33 1 51 30 59 1 52 31 34 2 53 31 60 1 54 32 35 1 55 32 61 1 56 32 62 1 57 33 36 2 58 33 63 1 59 34 36 1 60 34 64 1 61 35 37 1 62 35 65 1 63 35 66 1 64 36 38 1 65 37 39 1 66 37 40 1 67 39 41 1 68 39 67 1 69 39 68 1 70 40 42 1 71 40 69 1 72 40 70 1 73 41 43 1 74 41 71 1 75 41 72 1 76 42 43 1 77 42 73 1 78 42 74 1 79 43 75 1 80 43 76 1 @SUBSTRUCTURE 1 noname 1