@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444279 68 71 1 SMALL USER_CHARGES @ATOM 1 S1 25.7946 -22.2381 5.3930 S 1 noname -0.1151 2 O1 26.5135 -21.1191 4.5211 O.2 1 noname -0.1974 3 O2 26.4655 -23.6420 5.7231 O.2 1 noname -0.1974 4 N1 25.3805 -21.5591 6.8820 N.3 1 noname 0.0109 5 C1 24.2495 -22.5250 4.6501 C.2 1 noname 0.0183 6 C2 24.9075 -22.3830 7.9371 C.3 1 noname 0.0401 7 C3 25.4155 -20.1550 7.0971 C.3 1 noname 0.0401 8 C4 23.7515 -23.8309 4.5031 C.2 1 noname 0.0207 9 C5 23.4785 -21.4400 4.2011 C.2 1 noname 0.0207 10 C6 23.5134 -21.8950 8.3611 C.3 1 noname 0.0609 11 C7 24.0225 -19.6800 7.5411 C.3 1 noname 0.0609 12 C8 22.4995 -24.0469 3.9042 C.2 1 noname -0.0112 13 C9 22.2235 -21.6559 3.6072 C.2 1 noname -0.0112 14 O3 23.5594 -20.4920 8.6201 O.3 1 noname -0.3785 15 C10 21.7164 -22.9669 3.4463 C.2 1 noname 0.0077 16 N2 20.5254 -23.3088 2.8733 N.3 1 noname -0.1330 17 C11 19.5404 -22.5187 2.3524 C.2 1 noname 0.0959 18 O4 19.6474 -21.2717 2.3894 O.2 1 noname -0.2732 19 C12 18.3854 -23.1037 1.7614 C.2 1 noname 0.0016 20 C13 17.3164 -22.3526 1.2115 C.2 1 noname 0.0799 21 C14 18.2454 -24.5056 1.6805 C.2 1 noname 0.0521 22 N3 16.2593 -22.9856 0.6455 N.2 1 noname -0.2369 23 N4 17.2993 -20.9986 1.2286 N.3 1 noname -0.0921 24 N5 17.1633 -25.0756 1.1026 N.2 1 noname -0.2601 25 C15 16.1673 -24.3315 0.5806 C.2 1 noname 0.0984 26 C16 16.2412 -20.2206 0.6836 C.3 1 noname 0.0266 27 N6 15.1153 -24.9454 0.0086 N.3 1 noname -0.0670 28 C17 16.5272 -18.7856 0.8566 C.2 1 noname -0.0284 29 C18 14.0323 -24.2344 -0.5672 C.3 1 noname 0.0029 30 C19 17.6471 -18.2096 0.2247 C.2 1 noname -0.0181 31 C20 15.6892 -17.9746 1.6477 C.2 1 noname -0.0181 32 C21 13.0162 -25.2283 -1.1491 C.3 1 noname -0.0404 33 C22 17.9071 -16.8415 0.3997 C.2 1 noname -0.0006 34 C23 15.9901 -16.6116 1.7917 C.2 1 noname -0.0006 35 C24 11.8412 -24.4783 -1.7951 C.3 1 noname -0.0549 36 N7 17.0780 -16.0935 1.1697 N.2 1 noname -0.2538 37 C25 10.8342 -25.4693 -2.3920 C.3 1 noname -0.0653 38 H1 25.5894 -22.3100 8.7851 H 1 noname 0.0469 39 H2 24.8464 -23.4229 7.6151 H 1 noname 0.0469 40 H3 26.1364 -19.9320 7.8841 H 1 noname 0.0469 41 H4 25.7044 -19.6260 6.1902 H 1 noname 0.0469 42 H5 24.3004 -24.6259 4.8311 H 1 noname 0.0639 43 H6 23.8324 -20.4890 4.3072 H 1 noname 0.0639 44 H7 22.7984 -22.0959 7.5621 H 1 noname 0.0580 45 H8 23.2014 -22.4219 9.2621 H 1 noname 0.0580 46 H9 23.3264 -19.7550 6.7052 H 1 noname 0.0580 47 H10 24.0784 -18.6409 7.8662 H 1 noname 0.0580 48 H11 22.1584 -25.0028 3.8012 H 1 noname 0.0639 49 H12 21.6954 -20.8459 3.2912 H 1 noname 0.0639 50 H13 20.3584 -24.2617 2.8284 H 1 noname 0.1374 51 H14 18.9653 -25.1236 2.0535 H 1 noname 0.0849 52 H15 18.0462 -20.5326 1.6346 H 1 noname 0.1300 53 H16 16.1362 -20.4375 -0.3822 H 1 noname 0.0482 54 H17 15.3082 -20.4896 1.1846 H 1 noname 0.0482 55 H18 15.1043 -25.9144 -0.0112 H 1 noname 0.1312 56 H19 14.3992 -23.5874 -1.3662 H 1 noname 0.0433 57 H20 13.5442 -23.6244 0.1947 H 1 noname 0.0433 58 H21 18.2661 -18.7795 -0.3521 H 1 noname 0.0642 59 H22 14.8721 -18.3695 2.1137 H 1 noname 0.0642 60 H23 12.6402 -25.8682 -0.3501 H 1 noname 0.0279 61 H24 13.5071 -25.8453 -1.9031 H 1 noname 0.0279 62 H25 18.7150 -16.4105 -0.0502 H 1 noname 0.0839 63 H26 15.3931 -16.0115 2.3618 H 1 noname 0.0839 64 H27 12.2161 -23.8303 -2.5880 H 1 noname 0.0264 65 H28 11.3402 -23.8693 -1.0420 H 1 noname 0.0264 66 H29 10.4421 -26.1152 -1.6070 H 1 noname 0.0230 67 H30 11.3231 -26.0782 -3.1530 H 1 noname 0.0230 68 H31 10.0111 -24.9182 -2.8489 H 1 noname 0.0230 @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 2 8 5 9 1 9 6 10 1 10 6 38 1 11 6 39 1 12 7 11 1 13 7 40 1 14 7 41 1 15 8 12 1 16 8 42 1 17 9 13 2 18 9 43 1 19 10 14 1 20 10 44 1 21 10 45 1 22 11 14 1 23 11 46 1 24 11 47 1 25 12 15 2 26 12 48 1 27 13 15 1 28 13 49 1 29 15 16 1 30 16 17 1 31 16 50 1 32 17 18 2 33 17 19 1 34 19 20 2 35 19 21 1 36 20 22 1 37 20 23 1 38 21 24 2 39 21 51 1 40 22 25 2 41 23 26 1 42 23 52 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 53 1 47 26 54 1 48 27 29 1 49 27 55 1 50 28 30 2 51 28 31 1 52 29 32 1 53 29 56 1 54 29 57 1 55 30 33 1 56 30 58 1 57 31 34 2 58 31 59 1 59 32 35 1 60 32 60 1 61 32 61 1 62 33 36 2 63 33 62 1 64 34 36 1 65 34 63 1 66 35 37 1 67 35 64 1 68 35 65 1 69 37 66 1 70 37 67 1 71 37 68 1 @SUBSTRUCTURE 1 noname 1