@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439766 80 84 1 SMALL USER_CHARGES @ATOM 1 F1 23.1575 -15.6640 6.2629 F 1 noname -0.1536 2 C1 22.6485 -16.8439 6.4839 C.2 1 noname 0.0621 3 C2 22.6064 -17.8088 5.4570 C.2 1 noname 0.0523 4 C3 22.1415 -17.1398 7.7619 C.2 1 noname 0.0275 5 O1 23.0934 -17.4518 4.2251 O.3 1 noname -0.1901 6 C4 22.0335 -19.0697 5.7330 C.2 1 noname -0.0008 7 C5 21.5825 -18.4007 8.0419 C.2 1 noname -0.0130 8 C6 23.5193 -18.3507 3.2892 C.2 1 noname 0.0164 9 C7 21.5234 -19.3606 7.0090 C.2 1 noname -0.0266 10 N1 21.0895 -18.5876 9.2948 N.3 1 noname -0.1294 11 C8 22.7373 -18.6266 2.1473 C.2 1 noname 0.0038 12 C9 24.7722 -18.9706 3.4503 C.2 1 noname -0.0059 13 C10 20.9644 -19.7565 9.9769 C.2 1 noname 0.0847 14 C11 23.2472 -19.5375 1.1875 C.2 1 noname 0.0407 15 C12 21.4723 -18.0396 1.9374 C.2 1 noname 0.0234 16 C13 25.2271 -19.8625 2.4684 C.2 1 noname -0.0051 17 O2 21.3134 -20.8614 9.5039 O.2 1 noname -0.2617 18 N2 20.4644 -19.7545 11.2278 N.3 1 noname 0.0752 19 N3 24.4591 -20.1144 1.3805 N.2 1 noname -0.2634 20 C14 22.4983 -19.8454 0.0396 C.2 1 noname 0.0346 21 C15 20.7253 -18.3465 0.7865 C.2 1 noname 0.0426 22 N4 20.1104 -18.6885 11.8068 N.2 1 noname -0.2659 23 C16 21.2353 -19.2624 -0.1583 C.2 1 noname 0.0550 24 O3 19.5114 -17.7505 0.6375 O.3 1 noname -0.2657 25 C17 19.6154 -18.6735 12.9878 C.2 1 noname 0.0161 26 O4 20.5343 -19.6183 -1.2671 O.3 1 noname -0.2611 27 C18 19.2914 -16.8875 -0.4792 C.3 1 noname 0.0424 28 C19 19.2394 -17.5005 13.6138 C.2 1 noname -0.0237 29 C20 19.3613 -20.4173 -1.0981 C.3 1 noname 0.0547 30 C21 18.5894 -17.5624 14.8658 C.2 1 noname -0.0075 31 C22 19.4903 -16.2325 13.0449 C.2 1 noname -0.0485 32 C23 18.8063 -20.7942 -2.4780 C.3 1 noname -0.0162 33 C24 18.1944 -16.3884 15.5428 C.2 1 noname 0.0068 34 C25 19.1033 -15.0585 13.7109 C.2 1 noname -0.0447 35 C26 18.2903 -19.5643 -3.2459 C.3 1 noname 0.0004 36 O5 17.5624 -16.3844 16.7538 O.3 1 noname -0.2767 37 C27 18.4593 -15.1385 14.9559 C.2 1 noname -0.0230 38 N5 17.2863 -18.7753 -2.4959 N.3 1 noname -0.3031 39 C28 17.2093 -17.5873 17.4418 C.3 1 noname 0.0423 40 C29 16.9613 -17.5623 -3.2778 C.3 1 noname -0.0018 41 C30 16.0583 -19.5642 -2.2499 C.3 1 noname -0.0018 42 C31 15.9503 -16.6743 -2.5368 C.3 1 noname -0.0403 43 C32 15.0314 -18.7382 -1.4619 C.3 1 noname -0.0403 44 C33 14.6714 -17.4662 -2.2378 C.3 1 noname -0.0509 45 H1 22.1794 -16.4288 8.4949 H 1 noname 0.0671 46 H2 21.9744 -19.7776 5.0011 H 1 noname 0.0651 47 H3 21.0974 -20.2725 7.1741 H 1 noname 0.0640 48 H4 20.8244 -17.7906 9.7788 H 1 noname 0.1385 49 H5 25.3461 -18.7715 4.2702 H 1 noname 0.0666 50 H6 21.0893 -17.3846 2.6204 H 1 noname 0.0659 51 H7 26.1340 -20.3194 2.5714 H 1 noname 0.0840 52 H8 20.3834 -20.6004 11.6958 H 1 noname 0.1604 53 H9 22.8652 -20.5033 -0.6482 H 1 noname 0.0674 54 H10 19.5014 -19.5374 13.4648 H 1 noname 0.0859 55 H11 18.2874 -16.4705 -0.4032 H 1 noname 0.0535 56 H12 20.0123 -16.0685 -0.4692 H 1 noname 0.0535 57 H13 19.3753 -17.4344 -1.4181 H 1 noname 0.0535 58 H14 19.6142 -21.3352 -0.5651 H 1 noname 0.0572 59 H15 18.6003 -19.8753 -0.5341 H 1 noname 0.0572 60 H16 18.4003 -18.4713 15.2898 H 1 noname 0.0656 61 H17 19.9612 -16.1564 12.1420 H 1 noname 0.0629 62 H18 19.6022 -21.2612 -3.0589 H 1 noname 0.0303 63 H19 18.0033 -21.5201 -2.3569 H 1 noname 0.0303 64 H20 19.2913 -14.1475 13.2920 H 1 noname 0.0623 65 H21 19.1492 -18.9273 -3.4628 H 1 noname 0.0431 66 H22 17.8633 -19.9002 -4.1928 H 1 noname 0.0431 67 H23 18.1813 -14.2825 15.4369 H 1 noname 0.0650 68 H24 16.7173 -17.3252 18.3787 H 1 noname 0.0535 69 H25 16.5223 -18.1812 16.8368 H 1 noname 0.0535 70 H26 18.1032 -18.1722 17.6658 H 1 noname 0.0535 71 H27 16.5453 -17.8422 -4.2477 H 1 noname 0.0430 72 H28 17.8702 -16.9813 -3.4408 H 1 noname 0.0430 73 H29 15.6183 -19.8831 -3.1958 H 1 noname 0.0430 74 H30 16.2943 -20.4441 -1.6539 H 1 noname 0.0430 75 H31 16.3872 -16.3283 -1.6008 H 1 noname 0.0279 76 H32 15.7043 -15.8103 -3.1548 H 1 noname 0.0279 77 H33 15.4553 -18.4652 -0.4939 H 1 noname 0.0279 78 H34 14.1324 -19.3331 -1.3029 H 1 noname 0.0279 79 H35 14.1823 -17.7372 -3.1747 H 1 noname 0.0267 80 H36 13.9924 -16.8542 -1.6438 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 45 1 8 5 8 1 9 6 9 2 10 6 46 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 47 1 16 10 13 1 17 10 48 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 49 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 50 1 28 16 19 2 29 16 51 1 30 18 22 1 31 18 52 1 32 20 23 1 33 20 53 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 54 1 41 26 29 1 42 27 55 1 43 27 56 1 44 27 57 1 45 28 30 2 46 28 31 1 47 29 32 1 48 29 58 1 49 29 59 1 50 30 33 1 51 30 60 1 52 31 34 2 53 31 61 1 54 32 35 1 55 32 62 1 56 32 63 1 57 33 36 1 58 33 37 2 59 34 37 1 60 34 64 1 61 35 38 1 62 35 65 1 63 35 66 1 64 36 39 1 65 37 67 1 66 38 40 1 67 38 41 1 68 39 68 1 69 39 69 1 70 39 70 1 71 40 42 1 72 40 71 1 73 40 72 1 74 41 43 1 75 41 73 1 76 41 74 1 77 42 44 1 78 42 75 1 79 42 76 1 80 43 44 1 81 43 77 1 82 43 78 1 83 44 79 1 84 44 80 1 @SUBSTRUCTURE 1 noname 1