@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439786 78 82 1 SMALL USER_CHARGES @ATOM 1 F1 26.0833 -8.3483 5.5308 F 1 noname -0.1536 2 C1 26.5743 -8.1602 4.3369 C.2 1 noname 0.0621 3 C2 26.1603 -8.9682 3.2599 C.2 1 noname 0.0523 4 C3 27.5212 -7.1412 4.1379 C.2 1 noname 0.0275 5 O1 25.2093 -9.9271 3.4900 O.3 1 noname -0.1901 6 C4 26.6992 -8.7281 1.9780 C.2 1 noname -0.0008 7 C5 28.0712 -6.9082 2.8630 C.2 1 noname -0.0130 8 C6 25.2602 -11.1620 2.9090 C.2 1 noname 0.0164 9 C7 27.6431 -7.7051 1.7801 C.2 1 noname -0.0266 10 N1 28.9461 -5.8751 2.7511 N.3 1 noname -0.1294 11 C8 24.2852 -11.5479 1.9641 C.2 1 noname 0.0038 12 C9 26.2752 -12.0629 3.2801 C.2 1 noname -0.0059 13 C10 29.9810 -5.7461 1.8801 C.2 1 noname 0.0847 14 C11 24.3732 -12.8458 1.4002 C.2 1 noname 0.0407 15 C12 23.2472 -10.6869 1.5552 C.2 1 noname 0.0234 16 C13 26.3091 -13.3378 2.6952 C.2 1 noname -0.0051 17 O2 30.2740 -6.6230 1.0372 O.2 1 noname -0.2617 18 N2 30.7500 -4.6391 1.9212 N.3 1 noname 0.0752 19 N3 25.3681 -13.6838 1.7832 N.2 1 noname -0.2634 20 C14 23.4312 -13.2648 0.4443 C.2 1 noname 0.0346 21 C15 22.3162 -11.1019 0.5883 C.2 1 noname 0.0426 22 N4 30.5119 -3.7111 2.7442 N.2 1 noname -0.2663 23 C16 22.3951 -12.4038 0.0443 C.2 1 noname 0.0550 24 O3 21.3562 -10.2199 0.2023 O.3 1 noname -0.2657 25 C17 31.2049 -2.6391 2.8412 C.2 1 noname 0.0122 26 O4 21.5111 -12.8567 -0.8845 O.3 1 noname -0.2611 27 C18 21.4031 -9.6998 -1.1285 C.3 1 noname 0.0424 28 C19 30.8798 -1.6561 3.7562 C.2 1 noname -0.0374 29 C20 20.1221 -12.9447 -0.5505 C.3 1 noname 0.0547 30 C21 31.4958 -0.3901 3.6683 C.2 1 noname -0.0234 31 C22 29.9378 -1.8770 4.7852 C.2 1 noname -0.0234 32 C23 19.3411 -13.4406 -1.7744 C.3 1 noname -0.0162 33 C24 31.1768 0.6288 4.5833 C.2 1 noname -0.0135 34 C25 29.6198 -0.8590 5.6992 C.2 1 noname -0.0135 35 C26 19.5141 -12.4676 -2.9523 C.3 1 noname 0.0006 36 C27 30.2348 0.4008 5.6093 C.2 1 noname 0.0144 37 N5 18.6080 -12.7815 -4.0772 N.3 1 noname -0.2986 38 O5 29.8707 1.3308 6.5443 O.3 1 noname -0.2104 39 C28 18.9760 -14.0585 -4.7271 C.3 1 noname 0.0219 40 C29 18.6800 -11.6866 -5.0671 C.3 1 noname 0.0219 41 C30 30.4097 2.6568 6.6443 C.3 1 noname 0.5273 42 C31 18.0360 -14.3364 -5.9100 C.3 1 noname 0.0595 43 C32 17.7350 -11.9715 -6.2420 C.3 1 noname 0.0595 44 F2 29.8077 3.2729 7.7103 F 1 noname -0.1435 45 F3 31.7626 2.6369 6.8824 F 1 noname -0.1435 46 F4 30.1376 3.4019 5.5224 F 1 noname -0.1435 47 O6 18.0619 -13.2354 -6.8130 O.3 1 noname -0.3786 48 H1 27.8112 -6.5622 4.9279 H 1 noname 0.0671 49 H2 26.3942 -9.2871 1.1811 H 1 noname 0.0651 50 H3 28.0030 -7.5361 0.8412 H 1 noname 0.0640 51 H4 28.8461 -5.1541 3.3921 H 1 noname 0.1385 52 H5 26.9781 -11.7939 3.9681 H 1 noname 0.0666 53 H6 23.1742 -9.7460 1.9462 H 1 noname 0.0659 54 H7 27.0380 -14.0008 2.9562 H 1 noname 0.0840 55 H8 31.4939 -4.5591 1.3042 H 1 noname 0.1604 56 H9 23.4961 -14.1997 0.0403 H 1 noname 0.0674 57 H10 31.9828 -2.5110 2.2373 H 1 noname 0.0859 58 H11 20.5601 -9.0238 -1.2725 H 1 noname 0.0535 59 H12 22.3311 -9.1458 -1.2814 H 1 noname 0.0535 60 H13 21.3381 -10.5038 -1.8624 H 1 noname 0.0535 61 H14 19.9841 -13.6526 0.2684 H 1 noname 0.0572 62 H15 19.7271 -11.9726 -0.2524 H 1 noname 0.0572 63 H16 32.1787 -0.2001 2.9333 H 1 noname 0.0630 64 H17 29.4768 -2.7839 4.8763 H 1 noname 0.0630 65 H18 19.7101 -14.4275 -2.0483 H 1 noname 0.0303 66 H19 18.2841 -13.5116 -1.5164 H 1 noname 0.0303 67 H20 31.6347 1.5348 4.4943 H 1 noname 0.0650 68 H21 28.9358 -1.0390 6.4352 H 1 noname 0.0650 69 H22 19.2850 -11.4636 -2.5902 H 1 noname 0.0431 70 H23 20.5530 -12.4885 -3.2882 H 1 noname 0.0431 71 H24 20.0039 -14.0144 -5.0911 H 1 noname 0.0454 72 H25 18.8829 -14.8814 -4.0201 H 1 noname 0.0454 73 H26 18.3830 -10.7465 -4.6011 H 1 noname 0.0454 74 H27 19.6990 -11.5885 -5.4470 H 1 noname 0.0454 75 H28 18.3619 -15.2373 -6.4290 H 1 noname 0.0579 76 H29 17.0200 -14.4834 -5.5420 H 1 noname 0.0579 77 H30 17.8460 -11.1915 -6.9960 H 1 noname 0.0579 78 H31 16.7030 -11.9834 -5.8870 H 1 noname 0.0579 @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 48 1 8 5 8 1 9 6 9 2 10 6 49 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 50 1 16 10 13 1 17 10 51 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 52 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 53 1 28 16 19 2 29 16 54 1 30 18 22 1 31 18 55 1 32 20 23 1 33 20 56 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 57 1 41 26 29 1 42 27 58 1 43 27 59 1 44 27 60 1 45 28 30 2 46 28 31 1 47 29 32 1 48 29 61 1 49 29 62 1 50 30 33 1 51 30 63 1 52 31 34 2 53 31 64 1 54 32 35 1 55 32 65 1 56 32 66 1 57 33 36 2 58 33 67 1 59 34 36 1 60 34 68 1 61 35 37 1 62 35 69 1 63 35 70 1 64 36 38 1 65 37 39 1 66 37 40 1 67 38 41 1 68 39 42 1 69 39 71 1 70 39 72 1 71 40 43 1 72 40 73 1 73 40 74 1 74 41 44 1 75 41 45 1 76 41 46 1 77 42 47 1 78 42 75 1 79 42 76 1 80 43 47 1 81 43 77 1 82 43 78 1 @SUBSTRUCTURE 1 noname 1