@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3998 60 63 1 SMALL USER_CHARGES @ATOM 1 S1 1.6113 -2.1488 1.0740 S.3 1 noname -0.0620 2 S2 1.9663 -0.1267 1.3511 S.3 1 noname -0.0620 3 C1 1.5163 -2.2588 -0.6509 C.2 1 noname -0.0618 4 C2 0.3882 0.5762 1.2422 C.2 1 noname -0.0618 5 N1 1.6892 -1.2207 -1.4878 N.3 1 noname -0.0420 6 C3 1.2502 -3.4118 -1.3918 C.2 1 noname 0.0016 7 N2 -0.7668 -0.1036 1.3552 N.3 1 noname -0.0420 8 C4 0.1101 1.9213 0.9942 C.2 1 noname 0.0016 9 C5 1.5482 -1.6506 -2.7488 C.2 1 noname -0.0745 10 C6 1.2722 -3.0167 -2.7268 C.2 1 noname -0.0234 11 C7 0.9931 -4.7627 -0.8657 C.3 1 noname -0.0165 12 C8 -1.7899 0.7483 1.2043 C.2 1 noname -0.0745 13 C9 -1.2769 2.0244 0.9783 C.2 1 noname -0.0234 14 C10 1.0810 3.0054 0.7743 C.3 1 noname -0.0165 15 C11 1.6361 -0.9426 -3.9558 C.2 1 noname -0.0426 16 C12 1.0661 -3.7307 -3.9197 C.2 1 noname -0.0386 17 C13 -0.3539 -4.8247 -0.1147 C.3 1 noname 0.0274 18 C14 -3.1740 0.5184 1.2463 C.2 1 noname -0.0426 19 C15 -2.1290 3.1254 0.7874 C.2 1 noname -0.0386 20 C16 1.1020 3.4424 -0.7056 C.3 1 noname 0.0274 21 C17 1.4370 -1.6485 -5.1597 C.2 1 noname -0.0511 22 C18 1.1521 -3.0316 -5.1417 C.2 1 noname -0.0539 23 C19 -0.6829 -6.1996 0.2873 C.2 1 noname 0.0842 24 C20 -4.0401 1.6145 1.0544 C.2 1 noname -0.0511 25 C21 -3.5221 2.9085 0.8274 C.2 1 noname -0.0539 26 C22 1.9889 4.5945 -0.9186 C.2 1 noname 0.0842 27 O1 -0.6890 -6.5046 1.4994 O.2 1 noname -0.2821 28 N3 -0.9990 -7.1476 -0.6135 N.3 1 noname 0.0163 29 O2 3.0489 4.4505 -1.5655 O.2 1 noname -0.2821 30 N4 1.6818 5.8216 -0.4585 N.3 1 noname 0.0163 31 O3 -1.0551 -6.8855 -1.8915 O.3 1 noname -0.3108 32 O4 0.5688 6.0516 0.1825 O.3 1 noname -0.3108 33 C23 -1.3341 -7.9925 -2.7414 C.3 1 noname 0.0578 34 C24 0.3527 7.3967 0.5946 C.3 1 noname 0.0578 35 H1 1.8862 -0.3106 -1.2208 H 1 noname 0.1533 36 H2 -0.8449 -1.0556 1.5232 H 1 noname 0.1533 37 H3 0.9761 -5.4717 -1.6937 H 1 noname 0.0322 38 H4 1.8030 -5.0447 -0.1906 H 1 noname 0.0322 39 H5 2.0790 2.6594 1.0504 H 1 noname 0.0322 40 H6 0.8170 3.8484 1.4154 H 1 noname 0.0322 41 H7 1.8370 0.0574 -3.9617 H 1 noname 0.0642 42 H8 0.8551 -4.7286 -3.9077 H 1 noname 0.0629 43 H9 -0.2979 -4.1996 0.7783 H 1 noname 0.0365 44 H10 -1.1549 -4.4526 -0.7557 H 1 noname 0.0365 45 H11 -3.5421 -0.4174 1.4114 H 1 noname 0.0642 46 H12 -1.7531 4.0605 0.6254 H 1 noname 0.0629 47 H13 1.4529 2.6065 -1.3136 H 1 noname 0.0365 48 H14 0.0989 3.7165 -1.0356 H 1 noname 0.0365 49 H15 1.4960 -1.1545 -6.0497 H 1 noname 0.0623 50 H16 1.0060 -3.5276 -6.0206 H 1 noname 0.0622 51 H17 -5.0491 1.4695 1.0805 H 1 noname 0.0623 52 H18 -4.1611 3.6916 0.6915 H 1 noname 0.0622 53 H19 -1.2021 -8.0426 -0.2984 H 1 noname 0.1643 54 H20 2.2978 6.5507 -0.6264 H 1 noname 0.1643 55 H21 -1.3922 -7.6434 -3.7734 H 1 noname 0.0551 56 H22 -0.5382 -8.7334 -2.6593 H 1 noname 0.0551 57 H23 -2.2862 -8.4464 -2.4633 H 1 noname 0.0551 58 H24 -0.6072 7.4618 1.1056 H 1 noname 0.0551 59 H25 1.1447 7.7088 1.2766 H 1 noname 0.0551 60 H26 0.3397 8.0568 -0.2743 H 1 noname 0.0551 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 35 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 36 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 37 1 21 11 38 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 39 1 27 14 40 1 28 15 21 2 29 15 41 1 30 16 22 2 31 16 42 1 32 17 23 1 33 17 43 1 34 17 44 1 35 18 24 2 36 18 45 1 37 19 25 2 38 19 46 1 39 20 26 1 40 20 47 1 41 20 48 1 42 21 22 1 43 21 49 1 44 22 50 1 45 23 27 2 46 23 28 1 47 24 25 1 48 24 51 1 49 25 52 1 50 26 29 2 51 26 30 1 52 28 31 1 53 28 53 1 54 30 32 1 55 30 54 1 56 31 33 1 57 32 34 1 58 33 55 1 59 33 56 1 60 33 57 1 61 34 58 1 62 34 59 1 63 34 60 1 @SUBSTRUCTURE 1 noname 1