@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3977 45 48 1 SMALL USER_CHARGES @ATOM 1 S1 2.6257 -2.8069 2.2632 S.3 1 noname -0.0266 2 S2 2.6856 -0.7979 1.7663 S.3 1 noname -0.0520 3 S3 2.3256 -3.6539 0.3984 S.3 1 noname -0.0520 4 C1 1.0416 -0.3449 1.4624 C.2 1 noname -0.0587 5 C2 0.6236 -3.9628 0.3854 C.2 1 noname -0.0587 6 N1 -0.0333 -1.1098 1.7225 N.3 1 noname -0.0405 7 C3 0.6246 0.8571 0.8885 C.2 1 noname 0.0062 8 N2 -0.1074 -4.3047 1.4615 N.3 1 noname -0.0405 9 C4 -0.2093 -3.8607 -0.7294 C.2 1 noname 0.0062 10 C5 -1.1373 -0.4538 1.3406 C.2 1 noname -0.0731 11 C6 -0.7633 0.7811 0.8155 C.2 1 noname -0.0210 12 C7 1.4835 1.9681 0.4445 C.3 1 noname 0.0617 13 C8 -1.3874 -4.4387 1.0885 C.2 1 noname -0.0731 14 C9 -1.4884 -4.1657 -0.2744 C.2 1 noname -0.0210 15 C10 0.1965 -3.4677 -2.0893 C.3 1 noname 0.0617 16 C11 -2.4854 -0.8407 1.3986 C.2 1 noname -0.0424 17 C12 -1.7234 1.6832 0.3266 C.2 1 noname -0.0380 18 C13 1.3824 2.1842 -0.9733 C.2 1 noname 0.1371 19 C14 -2.5185 -4.7786 1.8486 C.2 1 noname -0.0424 20 C15 -2.7294 -4.2127 -0.9323 C.2 1 noname -0.0380 21 C16 0.6974 -2.1206 -2.1103 C.2 1 noname 0.1371 22 C17 -3.4594 0.0532 0.9097 C.2 1 noname -0.0510 23 C18 -3.0814 1.3062 0.3786 C.2 1 noname -0.0538 24 O1 0.9674 3.2442 -1.4112 O.2 1 noname -0.2543 25 O2 1.7534 1.2483 -1.8272 O.3 1 noname -0.2176 26 C19 -3.7685 -4.8326 1.1997 C.2 1 noname -0.0510 27 C20 -3.8735 -4.5506 -0.1803 C.2 1 noname -0.0538 28 O3 1.8533 -1.8916 -2.4253 O.2 1 noname -0.2543 29 O4 -0.0905 -1.1076 -1.8042 O.3 1 noname -0.2176 30 H1 -0.0123 -1.9957 2.1146 H 1 noname 0.1533 31 H2 0.2365 -4.4337 2.3595 H 1 noname 0.1533 32 H3 2.5254 1.7532 0.6836 H 1 noname 0.0423 33 H4 1.1894 2.8742 0.9756 H 1 noname 0.0423 34 H5 0.9694 -4.1546 -2.4393 H 1 noname 0.0423 35 H6 -0.6514 -3.5286 -2.7712 H 1 noname 0.0423 36 H7 -2.7544 -1.7466 1.7827 H 1 noname 0.0642 37 H8 -1.4485 2.5872 -0.0582 H 1 noname 0.0629 38 H9 -2.4385 -4.9776 2.8456 H 1 noname 0.0642 39 H10 -2.8055 -4.0056 -1.9282 H 1 noname 0.0629 40 H11 -4.4454 -0.2076 0.9397 H 1 noname 0.0623 41 H12 -3.7965 1.9433 0.0277 H 1 noname 0.0622 42 H13 1.6933 1.5253 -2.7652 H 1 noname 0.2213 43 H14 -4.6045 -5.0765 1.7307 H 1 noname 0.0623 44 H15 -4.7846 -4.5905 -0.6372 H 1 noname 0.0622 45 H16 0.3683 -0.2426 -1.7992 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 1 10 6 30 1 11 7 11 1 12 7 12 1 13 8 13 1 14 8 31 1 15 9 14 1 16 9 15 1 17 10 16 1 18 10 11 2 19 11 17 1 20 12 18 1 21 12 32 1 22 12 33 1 23 13 19 1 24 13 14 2 25 14 20 1 26 15 21 1 27 15 34 1 28 15 35 1 29 16 22 2 30 16 36 1 31 17 23 2 32 17 37 1 33 18 24 2 34 18 25 1 35 19 26 2 36 19 38 1 37 20 27 2 38 20 39 1 39 21 28 2 40 21 29 1 41 22 23 1 42 22 40 1 43 23 41 1 44 25 42 1 45 26 27 1 46 26 43 1 47 27 44 1 48 29 45 1 @SUBSTRUCTURE 1 noname 1