@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447285 63 67 1 SMALL USER_CHARGES @ATOM 1 S1 11.6403 -4.9246 3.3433 S 1 noname -0.0929 2 O1 10.0513 -4.9915 3.3163 O.2 1 noname -0.1919 3 O2 12.5202 -5.3836 4.5853 O.2 1 noname -0.1919 4 N1 12.1763 -5.7395 1.9653 N.3 1 noname 0.0145 5 C1 12.0503 -3.2756 3.0063 C.2 1 noname 0.0834 6 C2 11.3932 -5.7555 0.7814 C.3 1 noname 0.0338 7 C3 13.3822 -6.4895 1.9634 C.3 1 noname 0.0298 8 S2 10.9292 -2.1546 2.3064 S.3 1 noname -0.1537 9 C4 13.3072 -2.7366 3.2534 C.2 1 noname 0.0409 10 C5 11.0442 -7.2114 0.4215 C.3 1 noname 0.0413 11 C6 13.0592 -7.9534 1.6194 C.3 1 noname 0.0177 12 C7 12.1762 -0.9515 2.3584 C.2 1 noname 0.0470 13 C8 13.3792 -1.4045 2.8835 C.2 1 noname -0.0020 14 N2 12.2431 -7.9993 0.4446 N.3 1 noname -0.1306 15 C9 9.9992 -7.7724 1.4055 C.3 1 noname 0.0156 16 C10 12.5920 -8.7723 -0.6173 C.2 1 noname -0.0326 17 N3 9.7241 -9.1853 1.1096 N.3 1 noname -0.3001 18 C11 12.6540 -10.1702 -0.4782 C.2 1 noname -0.0623 19 C12 12.8690 -8.1912 -1.8672 C.2 1 noname -0.0623 20 C13 9.0371 -9.5082 -0.1512 C.3 1 noname 0.0096 21 C14 8.7161 -9.8712 1.9306 C.3 1 noname 0.0096 22 C15 12.9820 -10.9771 -1.5802 C.2 1 noname -0.0487 23 C16 13.1979 -9.0022 -2.9662 C.2 1 noname -0.0487 24 C17 8.1271 -10.4411 0.6427 C.3 1 noname 0.0425 25 C18 13.2559 -10.4091 -2.8441 C.2 1 noname -0.0681 26 C19 6.6221 -10.5080 0.4007 C.3 1 noname 0.0570 27 C20 8.1790 -11.9450 0.3857 C.3 1 noname 0.0570 28 C21 13.5848 -11.2800 -4.0140 C.3 1 noname 0.1824 29 O3 6.7660 -11.9120 0.1908 O.3 1 noname -0.3797 30 O4 13.9848 -10.4879 -5.1350 O.3 1 noname -0.3764 31 C22 12.3738 -12.1499 -4.4740 C.3 1 noname 0.4208 32 C23 14.8127 -12.1659 -3.7020 C.3 1 noname -0.0227 33 F1 12.6857 -12.8308 -5.6269 F 1 noname -0.1675 34 F2 12.0058 -13.0899 -3.5410 F 1 noname -0.1675 35 F3 11.2758 -11.3699 -4.7519 F 1 noname -0.1675 36 H1 11.9711 -5.3155 -0.0324 H 1 noname 0.0462 37 H2 10.4792 -5.1755 0.9125 H 1 noname 0.0462 38 H3 14.0551 -6.0825 1.2075 H 1 noname 0.0458 39 H4 13.8731 -6.4444 2.9344 H 1 noname 0.0458 40 H5 14.0821 -3.2615 3.6584 H 1 noname 0.0648 41 H6 10.5902 -7.2114 -0.5723 H 1 noname 0.0498 42 H7 12.5161 -8.4003 2.4515 H 1 noname 0.0448 43 H8 13.9961 -8.4984 1.4865 H 1 noname 0.0448 44 H9 12.0381 0.0044 2.0305 H 1 noname 0.0739 45 H10 14.2141 -0.8265 2.9845 H 1 noname 0.0631 46 H11 9.0781 -7.1944 1.3206 H 1 noname 0.0447 47 H12 10.3691 -7.6894 2.4276 H 1 noname 0.0447 48 H13 12.4480 -10.6021 0.4227 H 1 noname 0.0639 49 H14 12.8269 -7.1772 -1.9802 H 1 noname 0.0639 50 H15 9.6581 -9.9781 -0.9141 H 1 noname 0.0438 51 H16 8.5121 -8.6752 -0.6202 H 1 noname 0.0438 52 H17 8.0361 -9.2142 2.4747 H 1 noname 0.0438 53 H18 9.1110 -10.5991 2.6396 H 1 noname 0.0438 54 H19 13.0199 -11.9880 -1.4541 H 1 noname 0.0627 55 H20 13.3869 -8.5571 -3.8651 H 1 noname 0.0627 56 H21 6.2680 -9.9530 -0.4671 H 1 noname 0.0574 57 H22 6.0020 -10.2360 1.2548 H 1 noname 0.0574 58 H23 8.5080 -12.5530 1.2287 H 1 noname 0.0574 59 H24 8.7500 -12.2480 -0.4921 H 1 noname 0.0574 60 H25 14.1837 -11.0079 -5.9419 H 1 noname 0.2117 61 H26 14.5847 -12.8778 -2.9080 H 1 noname 0.0266 62 H27 15.6526 -11.5429 -3.3930 H 1 noname 0.0266 63 H28 15.1017 -12.7218 -4.5949 H 1 noname 0.0266 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 2 9 6 10 1 10 6 36 1 11 6 37 1 12 7 11 1 13 7 38 1 14 7 39 1 15 8 12 1 16 9 13 1 17 9 40 1 18 10 14 1 19 10 15 1 20 10 41 1 21 11 14 1 22 11 42 1 23 11 43 1 24 12 13 2 25 12 44 1 26 13 45 1 27 14 16 1 28 15 17 1 29 15 46 1 30 15 47 1 31 16 18 2 32 16 19 1 33 17 20 1 34 17 21 1 35 18 22 1 36 18 48 1 37 19 23 2 38 19 49 1 39 20 24 1 40 20 50 1 41 20 51 1 42 21 24 1 43 21 52 1 44 21 53 1 45 22 25 2 46 22 54 1 47 23 25 1 48 23 55 1 49 24 26 1 50 24 27 1 51 25 28 1 52 26 29 1 53 26 56 1 54 26 57 1 55 27 29 1 56 27 58 1 57 27 59 1 58 28 30 1 59 28 31 1 60 28 32 1 61 30 60 1 62 31 33 1 63 31 34 1 64 31 35 1 65 32 61 1 66 32 62 1 67 32 63 1 @SUBSTRUCTURE 1 noname 1