@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439775 76 80 1 SMALL USER_CHARGES @ATOM 1 F1 21.9698 -11.5634 5.3729 F 1 noname -0.1536 2 C1 22.1257 -10.5144 6.1329 C.2 1 noname 0.0621 3 C2 22.3327 -9.2234 5.5890 C.2 1 noname 0.0523 4 C3 22.0477 -10.6873 7.5269 C.2 1 noname 0.0275 5 O1 22.3816 -8.9244 4.2521 O.3 1 noname -0.1901 6 C4 22.4326 -8.1244 6.4610 C.2 1 noname -0.0008 7 C5 22.1606 -9.5823 8.3969 C.2 1 noname -0.0130 8 C6 22.8536 -9.7543 3.2712 C.2 1 noname 0.0164 9 C7 22.3436 -8.2993 7.8509 C.2 1 noname -0.0266 10 N1 22.0386 -9.6833 9.7448 N.3 1 noname -0.1294 11 C8 22.0506 -10.0092 2.1393 C.2 1 noname 0.0038 12 C9 24.1385 -10.3222 3.3602 C.2 1 noname -0.0059 13 C10 22.5575 -10.6592 10.5338 C.2 1 noname 0.0847 14 C11 22.5615 -10.8581 1.1244 C.2 1 noname 0.0407 15 C12 20.7626 -9.4562 1.9904 C.2 1 noname 0.0234 16 C13 24.5954 -11.1531 2.3274 C.2 1 noname -0.0051 17 O2 23.2434 -11.6001 10.0759 O.2 1 noname -0.2617 18 N2 22.3595 -10.6282 11.8658 N.3 1 noname 0.0755 19 N3 23.8014 -11.3931 1.2555 N.2 1 noname -0.2634 20 C14 21.7815 -11.1521 -0.0063 C.2 1 noname 0.0346 21 C15 19.9867 -9.7432 0.8545 C.2 1 noname 0.0426 22 N4 21.6705 -9.7222 12.4148 N.2 1 noname -0.2630 23 C16 20.4885 -10.6141 -0.1373 C.2 1 noname 0.0550 24 O3 18.7567 -9.1692 0.7645 O.3 1 noname -0.2657 25 C17 21.4885 -9.6431 13.6798 C.2 1 noname 0.0317 26 O4 19.7626 -10.9700 -1.2322 O.3 1 noname -0.2611 27 C18 18.5027 -8.2402 -0.2923 C.3 1 noname 0.0424 28 C19 20.7135 -8.6531 14.2628 C.2 1 noname 0.0166 29 C20 18.5196 -11.6529 -1.0442 C.3 1 noname 0.0547 30 C21 20.2604 -7.4962 13.5769 C.2 1 noname 0.0416 31 C22 20.3574 -8.8111 15.6218 C.2 1 noname -0.0250 32 C23 17.9665 -12.0708 -2.4130 C.3 1 noname -0.0162 33 F2 20.5554 -7.2641 12.3260 F 1 noname -0.1611 34 C24 19.4704 -6.5392 14.2409 C.2 1 noname -0.0031 35 C25 19.5684 -7.8541 16.2798 C.2 1 noname -0.0586 36 C26 16.6036 -12.7688 -2.2690 C.3 1 noname 0.0004 37 C27 19.1224 -6.7181 15.5889 C.2 1 noname -0.0411 38 N5 16.6255 -13.8646 -1.2760 N.3 1 noname -0.3031 39 C28 15.2436 -14.3196 -1.0160 C.3 1 noname -0.0018 40 C29 17.4555 -15.0006 -1.7329 C.3 1 noname -0.0018 41 C30 15.2265 -15.3805 0.0929 C.3 1 noname -0.0403 42 C31 17.5114 -16.0915 -0.6530 C.3 1 noname -0.0403 43 C32 16.0964 -16.5774 -0.3129 C.3 1 noname -0.0509 44 H1 21.8867 -11.6202 7.9089 H 1 noname 0.0671 45 H2 22.5636 -7.1864 6.0800 H 1 noname 0.0651 46 H3 22.4095 -7.4863 8.4650 H 1 noname 0.0640 47 H4 21.5706 -8.9653 10.1989 H 1 noname 0.1385 48 H5 24.7324 -10.1342 4.1683 H 1 noname 0.0666 49 H6 20.3826 -8.8372 2.7084 H 1 noname 0.0659 50 H7 25.5223 -11.5760 2.3814 H 1 noname 0.0840 51 H8 22.7554 -11.3271 12.4109 H 1 noname 0.1604 52 H9 22.1465 -11.7720 -0.7303 H 1 noname 0.0674 53 H10 21.9094 -10.3320 14.2578 H 1 noname 0.0860 54 H11 17.4817 -7.8701 -0.1962 H 1 noname 0.0535 55 H12 19.1916 -7.3962 -0.2223 H 1 noname 0.0535 56 H13 18.6126 -8.7181 -1.2662 H 1 noname 0.0535 57 H14 18.6775 -12.5448 -0.4352 H 1 noname 0.0572 58 H15 17.7925 -11.0059 -0.5521 H 1 noname 0.0572 59 H16 20.6694 -9.6330 16.1418 H 1 noname 0.0630 60 H17 17.8435 -11.1818 -3.0319 H 1 noname 0.0303 61 H18 18.6765 -12.7368 -2.9019 H 1 noname 0.0303 62 H19 19.1444 -5.7092 13.7440 H 1 noname 0.0653 63 H20 19.3174 -7.9870 17.2598 H 1 noname 0.0622 64 H21 15.8836 -12.0148 -1.9480 H 1 noname 0.0431 65 H22 16.2916 -13.1497 -3.2429 H 1 noname 0.0431 66 H23 18.5494 -6.0221 16.0659 H 1 noname 0.0623 67 H24 14.8076 -14.7375 -1.9259 H 1 noname 0.0430 68 H25 14.6356 -13.4746 -0.6900 H 1 noname 0.0430 69 H26 17.0475 -15.4215 -2.6538 H 1 noname 0.0430 70 H27 18.4754 -14.6675 -1.9199 H 1 noname 0.0430 71 H28 15.6135 -14.9455 1.0149 H 1 noname 0.0279 72 H29 14.2025 -15.7154 0.2599 H 1 noname 0.0279 73 H30 17.9813 -15.6855 0.2429 H 1 noname 0.0279 74 H31 18.1053 -16.9314 -1.0159 H 1 noname 0.0279 75 H32 15.6594 -17.0653 -1.1848 H 1 noname 0.0267 76 H33 16.1434 -17.2903 0.5110 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 34 1 52 31 35 2 53 31 59 1 54 32 36 1 55 32 60 1 56 32 61 1 57 34 37 2 58 34 62 1 59 35 37 1 60 35 63 1 61 36 38 1 62 36 64 1 63 36 65 1 64 37 66 1 65 38 39 1 66 38 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