@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443449 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 25.1562 -8.6108 2.1706 S 1 noname -0.1176 2 O1 26.0512 -7.5058 1.4597 O.2 1 noname -0.1984 3 O2 25.6952 -9.6418 3.2547 O.2 1 noname -0.1984 4 N1 23.9161 -7.7418 2.9027 N.3 1 noname 0.0003 5 C1 24.4322 -9.5728 0.9197 C.2 1 noname 0.0184 6 C2 23.5081 -8.0307 4.2247 C.3 1 noname 0.0369 7 C3 23.1621 -10.1478 1.1097 C.2 1 noname 0.0168 8 C4 25.1211 -9.7958 -0.2862 C.2 1 noname -0.0071 9 C5 22.3580 -7.1097 4.6468 C.3 1 noname 0.0602 10 C6 22.5690 -10.9278 0.0947 C.2 1 noname -0.0049 11 C7 24.5461 -10.5888 -1.2932 C.2 1 noname -0.0367 12 O3 21.1929 -7.4007 3.8768 O.3 1 noname -0.3831 13 N2 21.3479 -11.4877 0.2548 N.3 1 noname 0.0309 14 C8 23.2750 -11.1567 -1.1011 C.2 1 noname -0.0247 15 C9 20.0369 -6.6196 4.1628 C.3 1 noname 0.0356 16 C10 20.2039 -10.7957 0.4619 C.2 1 noname 0.0845 17 N3 20.1568 -9.4406 0.5209 N.2 1 noname -0.1980 18 N4 19.0498 -11.4836 0.5989 N.2 1 noname -0.2137 19 C11 19.0128 -8.7326 0.7079 C.2 1 noname 0.0852 20 C12 17.8678 -10.8556 0.7949 C.2 1 noname 0.0661 21 C13 17.8057 -9.4546 0.8560 C.2 1 noname 0.0653 22 C14 19.0737 -7.3155 0.7430 C.2 1 noname 0.0195 23 F1 16.6416 -8.8955 1.0460 F 1 noname -0.1511 24 S2 17.6607 -6.3334 0.9600 S.3 1 noname -0.2039 25 C15 20.2267 -6.5265 0.6260 C.2 1 noname 0.0548 26 C16 18.6867 -4.9424 0.8870 C.2 1 noname 0.1031 27 N5 19.9837 -5.2114 0.7120 N.2 1 noname -0.2239 28 C17 21.5997 -7.0104 0.4510 C.3 1 noname 0.0450 29 N6 18.2376 -3.6803 0.9991 N.3 1 noname -0.0817 30 C18 16.8655 -3.3832 1.1861 C.3 1 noname -0.0094 31 H1 23.4751 -7.0347 2.4077 H 1 noname 0.1443 32 H2 23.1821 -9.0697 4.2858 H 1 noname 0.0466 33 H3 24.3541 -7.8827 4.8968 H 1 noname 0.0466 34 H4 22.6640 -9.9918 1.9868 H 1 noname 0.0656 35 H5 26.0441 -9.3838 -0.4282 H 1 noname 0.0639 36 H6 22.1430 -7.2767 5.7028 H 1 noname 0.0580 37 H7 22.6510 -6.0697 4.5008 H 1 noname 0.0580 38 H8 25.0501 -10.7507 -2.1652 H 1 noname 0.0623 39 H9 21.2769 -12.4507 0.1709 H 1 noname 0.1373 40 H10 22.8620 -11.7316 -1.8371 H 1 noname 0.0639 41 H11 19.1998 -6.9855 3.5699 H 1 noname 0.0529 42 H12 19.7838 -6.6996 5.2209 H 1 noname 0.0529 43 H13 20.2238 -5.5745 3.9109 H 1 noname 0.0529 44 H14 17.0167 -11.4105 0.8970 H 1 noname 0.0872 45 H15 22.2907 -6.1683 0.4071 H 1 noname 0.0296 46 H16 21.8657 -7.6424 1.2971 H 1 noname 0.0296 47 H17 21.6787 -7.5834 -0.4729 H 1 noname 0.0296 48 H18 18.8755 -2.9523 0.9472 H 1 noname 0.1301 49 H19 16.7405 -2.3022 1.2472 H 1 noname 0.0396 50 H20 16.2805 -3.7602 0.3452 H 1 noname 0.0396 51 H21 16.5045 -3.8352 2.1112 H 1 noname 0.0396 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 31 1 7 5 7 2 8 5 8 1 9 6 9 1 10 6 32 1 11 6 33 1 12 7 10 1 13 7 34 1 14 8 11 2 15 8 35 1 16 9 12 1 17 9 36 1 18 9 37 1 19 10 13 1 20 10 14 2 21 11 14 1 22 11 38 1 23 12 15 1 24 13 16 1 25 13 39 1 26 14 40 1 27 15 41 1 28 15 42 1 29 15 43 1 30 16 17 2 31 16 18 1 32 17 19 1 33 18 20 2 34 19 21 2 35 19 22 1 36 20 21 1 37 20 44 1 38 21 23 1 39 22 24 1 40 22 25 2 41 24 26 1 42 25 27 1 43 25 28 1 44 26 29 1 45 26 27 2 46 28 45 1 47 28 46 1 48 28 47 1 49 29 30 1 50 29 48 1 51 30 49 1 52 30 50 1 53 30 51 1 @SUBSTRUCTURE 1 noname 1