@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444528 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 10.6393 -4.6894 2.3870 S 1 noname -0.0968 2 O1 10.1162 -5.1283 3.8232 O.2 1 noname -0.1952 3 O2 10.0032 -3.5082 1.5310 O.2 1 noname -0.1952 4 N1 10.4682 -6.0654 1.4320 N.3 1 noname 0.0937 5 C1 12.3614 -4.4883 2.4761 C.2 1 noname 0.0164 6 C2 9.2781 -6.6374 1.1500 C.2 1 noname 0.0344 7 C3 13.0124 -3.5262 1.6801 C.2 1 noname 0.0312 8 C4 13.1184 -5.3043 3.3372 C.2 1 noname 0.0312 9 C5 9.2530 -7.8194 0.3860 C.2 1 noname 0.0794 10 C6 8.0530 -6.0983 1.5931 C.2 1 noname -0.0045 11 C7 14.4084 -3.3781 1.7481 C.2 1 noname 0.0165 12 C8 14.5154 -5.1582 3.4062 C.2 1 noname 0.0165 13 O3 10.4230 -8.3664 -0.0718 O.3 1 noname -0.1726 14 N2 8.0539 -8.3894 0.1071 N.2 1 noname -0.1856 15 C9 6.8368 -6.7303 1.2822 C.2 1 noname 0.0029 16 C10 15.1614 -4.1931 2.6123 C.2 1 noname 0.0511 17 C11 10.4700 -9.5564 -0.7478 C.2 1 noname 0.0092 18 C12 6.8548 -7.9093 0.5222 C.2 1 noname 0.0526 19 F1 16.4564 -4.0571 2.6753 F 1 noname -0.1621 20 C13 9.8299 -10.7244 -0.2857 C.2 1 noname -0.0118 21 C14 11.2020 -9.6104 -1.9458 C.2 1 noname -0.0118 22 O4 5.6847 -8.5522 0.2262 O.3 1 noname -0.1795 23 C15 9.8839 -11.9125 -1.0337 C.2 1 noname -0.0240 24 C16 11.2619 -10.8004 -2.6928 C.2 1 noname -0.0240 25 C17 5.7416 -9.7843 -0.3567 C.2 1 noname 0.0091 26 C18 10.5958 -11.9675 -2.2528 C.2 1 noname -0.0300 27 C19 5.8046 -9.9052 -1.7557 C.2 1 noname -0.0121 28 C20 5.8156 -10.9383 0.4433 C.2 1 noname -0.0121 29 C21 10.6408 -13.1595 -3.0128 C.2 1 noname -0.0786 30 C22 5.9756 -11.1672 -2.3487 C.2 1 noname -0.0241 31 C23 5.9856 -12.2003 -0.1496 C.2 1 noname -0.0241 32 N3 11.5968 -13.3794 -3.8768 N.2 1 noname -0.2748 33 N4 9.7056 -14.1155 -2.8847 N.3 1 noname -0.1375 34 C24 6.0815 -12.3312 -1.5536 C.2 1 noname -0.0303 35 C25 6.2995 -13.5943 -2.1496 C.2 1 noname -0.0787 36 N5 6.8774 -14.5713 -1.5015 N.2 1 noname -0.2748 37 N6 5.9414 -13.8492 -3.4176 N.3 1 noname -0.1375 38 H1 11.2702 -6.4764 1.0740 H 1 noname 0.1507 39 H2 12.4693 -2.9341 1.0511 H 1 noname 0.0640 40 H3 12.6523 -6.0053 3.9132 H 1 noname 0.0640 41 H4 8.0379 -5.2422 2.1472 H 1 noname 0.0642 42 H5 14.8724 -2.6771 1.1681 H 1 noname 0.0653 43 H6 15.0574 -5.7542 4.0333 H 1 noname 0.0653 44 H7 5.9527 -6.3392 1.6102 H 1 noname 0.0668 45 H8 9.3098 -10.7074 0.5923 H 1 noname 0.0650 46 H9 11.6830 -8.7763 -2.2848 H 1 noname 0.0650 47 H10 9.3998 -12.7384 -0.6787 H 1 noname 0.0631 48 H11 11.7899 -10.8064 -3.5668 H 1 noname 0.0631 49 H12 5.7566 -9.0701 -2.3407 H 1 noname 0.0650 50 H13 5.7716 -10.8553 1.4594 H 1 noname 0.0650 51 H14 6.0435 -11.2262 -3.3657 H 1 noname 0.0631 52 H15 6.0505 -13.0213 0.4534 H 1 noname 0.0631 53 H16 11.6137 -14.1704 -4.3728 H 1 noname 0.1888 54 H17 9.7616 -14.9245 -3.4167 H 1 noname 0.1257 55 H18 8.9655 -13.9984 -2.2676 H 1 noname 0.1257 56 H19 7.1494 -14.4533 -0.6144 H 1 noname 0.1888 57 H20 6.1084 -14.7252 -3.7976 H 1 noname 0.1257 58 H21 5.5093 -13.1631 -3.9506 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 38 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 39 1 13 8 12 2 14 8 40 1 15 9 13 1 16 9 14 1 17 10 15 2 18 10 41 1 19 11 16 2 20 11 42 1 21 12 16 1 22 12 43 1 23 13 17 1 24 14 18 2 25 15 18 1 26 15 44 1 27 16 19 1 28 17 20 2 29 17 21 1 30 18 22 1 31 20 23 1 32 20 45 1 33 21 24 2 34 21 46 1 35 22 25 1 36 23 26 2 37 23 47 1 38 24 26 1 39 24 48 1 40 25 27 2 41 25 28 1 42 26 29 1 43 27 30 1 44 27 49 1 45 28 31 2 46 28 50 1 47 29 32 2 48 29 33 1 49 30 34 2 50 30 51 1 51 31 34 1 52 31 52 1 53 32 53 1 54 33 54 1 55 33 55 1 56 34 35 1 57 35 36 2 58 35 37 1 59 36 56 1 60 37 57 1 61 37 58 1 @SUBSTRUCTURE 1 noname 1