@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447289 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 3.2488 -7.1566 1.1131 S 1 noname -0.0929 2 O1 3.7617 -8.3955 0.2571 O.2 1 noname -0.1919 3 O2 2.9907 -7.2215 2.6811 O.2 1 noname -0.1919 4 N1 4.2687 -5.8445 0.8151 N.3 1 noname 0.0145 5 C1 1.7587 -6.6545 0.3851 C.2 1 noname 0.0834 6 C2 5.0577 -5.7835 -0.3637 C.3 1 noname 0.0338 7 C3 4.4157 -4.7905 1.7542 C.3 1 noname 0.0298 8 S2 1.2127 -7.2575 -1.1457 S.3 1 noname -0.1537 9 C4 0.9067 -5.7205 0.9602 C.2 1 noname 0.0409 10 C5 6.5476 -5.7084 0.0232 C.3 1 noname 0.0413 11 C6 5.8936 -4.6904 2.1662 C.3 1 noname 0.0177 12 C7 -0.1802 -6.2375 -0.9937 C.2 1 noname 0.0470 13 C8 -0.2053 -5.4824 0.1702 C.2 1 noname -0.0020 14 N2 6.7176 -4.6644 0.9942 N.3 1 noname -0.1306 15 C9 7.0336 -7.0614 0.5862 C.3 1 noname 0.0155 16 C10 7.5845 -3.6403 0.7703 C.2 1 noname -0.0326 17 N3 6.9125 -8.1453 -0.4136 N.3 1 noname -0.3012 18 C11 8.9555 -3.8983 0.5894 C.2 1 noname -0.0623 19 C12 7.1225 -2.3123 0.7013 C.2 1 noname -0.0623 20 C13 6.9234 -9.4553 0.2694 C.3 1 noname 0.0040 21 C14 8.0064 -8.0833 -1.4065 C.3 1 noname 0.0040 22 C15 9.8504 -2.8433 0.3434 C.2 1 noname -0.0487 23 C16 8.0204 -1.2602 0.4564 C.2 1 noname -0.0487 24 C17 6.6874 -10.5862 -0.7425 C.3 1 noname 0.0239 25 C18 7.8094 -9.1632 -2.4815 C.3 1 noname 0.0239 26 C19 9.3993 -1.5062 0.2714 C.2 1 noname -0.0681 27 C20 7.7593 -10.5622 -1.8444 C.3 1 noname 0.2503 28 C21 10.3603 -0.3921 -0.0004 C.3 1 noname 0.1824 29 F1 8.9873 -10.8911 -1.3214 F 1 noname -0.2067 30 F2 7.4473 -11.4911 -2.8064 F 1 noname -0.2067 31 O3 9.7132 0.8748 0.1375 O.3 1 noname -0.3764 32 C22 10.9582 -0.4511 -1.4394 C.3 1 noname 0.4208 33 C23 11.4832 -0.3771 1.0625 C.3 1 noname -0.0227 34 F3 11.7322 0.6598 -1.6803 F 1 noname -0.1675 35 F4 11.7612 -1.5490 -1.6403 F 1 noname -0.1675 36 F5 9.9662 -0.4641 -2.3923 F 1 noname -0.1675 37 H1 4.8786 -6.6514 -0.9977 H 1 noname 0.0462 38 H2 4.7896 -4.8864 -0.9227 H 1 noname 0.0462 39 H3 4.1066 -3.8524 1.2913 H 1 noname 0.0458 40 H4 3.8016 -4.9654 2.6372 H 1 noname 0.0458 41 H5 1.0816 -5.2655 1.8562 H 1 noname 0.0648 42 H6 7.1146 -5.4844 -0.8816 H 1 noname 0.0498 43 H7 6.1516 -5.5624 2.7683 H 1 noname 0.0448 44 H8 6.0296 -3.8014 2.7853 H 1 noname 0.0448 45 H9 -0.9153 -6.1964 -1.6997 H 1 noname 0.0739 46 H10 -0.9523 -4.8314 0.4143 H 1 noname 0.0631 47 H11 6.4205 -7.3074 1.4533 H 1 noname 0.0447 48 H12 8.0705 -6.9703 0.9153 H 1 noname 0.0447 49 H13 9.3054 -4.8553 0.6364 H 1 noname 0.0639 50 H14 6.1304 -2.1103 0.8264 H 1 noname 0.0639 51 H15 7.8774 -9.6092 0.7774 H 1 noname 0.0432 52 H16 6.1214 -9.4902 1.0074 H 1 noname 0.0432 53 H17 8.0094 -7.1142 -1.9055 H 1 noname 0.0432 54 H18 8.9714 -8.2272 -0.9165 H 1 noname 0.0432 55 H19 10.8393 -3.0572 0.2195 H 1 noname 0.0627 56 H20 7.6584 -0.3072 0.4084 H 1 noname 0.0627 57 H21 6.7094 -11.5461 -0.2254 H 1 noname 0.0341 58 H22 5.7013 -10.4512 -1.1924 H 1 noname 0.0341 59 H23 6.8713 -8.9702 -3.0034 H 1 noname 0.0341 60 H24 8.6304 -9.1132 -3.1984 H 1 noname 0.0341 61 H25 10.2902 1.6428 -0.0603 H 1 noname 0.2117 62 H26 12.0992 -1.2741 0.9876 H 1 noname 0.0266 63 H27 11.0492 -0.3231 2.0625 H 1 noname 0.0266 64 H28 12.1202 0.4948 0.9126 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 37 1 11 6 38 1 12 7 11 1 13 7 39 1 14 7 40 1 15 8 12 1 16 9 13 1 17 9 41 1 18 10 14 1 19 10 15 1 20 10 42 1 21 11 14 1 22 11 43 1 23 11 44 1 24 12 13 2 25 12 45 1 26 13 46 1 27 14 16 1 28 15 17 1 29 15 47 1 30 15 48 1 31 16 18 2 32 16 19 1 33 17 20 1 34 17 21 1 35 18 22 1 36 18 49 1 37 19 23 2 38 19 50 1 39 20 24 1 40 20 51 1 41 20 52 1 42 21 25 1 43 21 53 1 44 21 54 1 45 22 26 2 46 22 55 1 47 23 26 1 48 23 56 1 49 24 27 1 50 24 57 1 51 24 58 1 52 25 27 1 53 25 59 1 54 25 60 1 55 26 28 1 56 27 29 1 57 27 30 1 58 28 31 1 59 28 32 1 60 28 33 1 61 31 61 1 62 32 34 1 63 32 35 1 64 32 36 1 65 33 62 1 66 33 63 1 67 33 64 1 @SUBSTRUCTURE 1 noname 1