@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444244 73 76 1 SMALL USER_CHARGES @ATOM 1 S1 38.4489 -29.0457 5.5632 S 1 noname -0.1151 2 O1 38.6399 -30.2776 6.5522 O.2 1 noname -0.1974 3 O2 38.5199 -27.5337 6.0522 O.2 1 noname -0.1974 4 N1 39.5808 -29.1776 4.3173 N.3 1 noname 0.0109 5 C1 36.9399 -29.2846 4.7352 C.2 1 noname 0.0183 6 C2 39.7888 -28.1006 3.4163 C.3 1 noname 0.0401 7 C3 40.3887 -30.3346 4.1593 C.3 1 noname 0.0401 8 C4 36.1479 -28.1876 4.3553 C.2 1 noname 0.0207 9 C5 36.5119 -30.5845 4.4183 C.2 1 noname 0.0207 10 C6 41.2677 -27.6886 3.4744 C.3 1 noname 0.0609 11 C7 41.8656 -29.9145 4.2104 C.3 1 noname 0.0609 12 C8 34.9369 -28.3875 3.6724 C.2 1 noname -0.0112 13 C9 35.2999 -30.7835 3.7344 C.2 1 noname -0.0112 14 O3 42.0907 -28.8425 3.2934 O.3 1 noname -0.3785 15 C10 34.4939 -29.6924 3.3515 C.2 1 noname 0.0077 16 N2 33.3429 -30.0154 2.6915 N.3 1 noname -0.1330 17 C11 32.3549 -29.2104 2.1986 C.2 1 noname 0.0958 18 O4 32.4258 -27.9684 2.3367 O.2 1 noname -0.2732 19 C12 31.2368 -29.7753 1.5237 C.2 1 noname 0.0015 20 C13 30.1718 -29.0103 0.9847 C.2 1 noname 0.0799 21 C14 31.1298 -31.1722 1.3477 C.2 1 noname 0.0521 22 N3 29.1478 -29.6272 0.3458 N.2 1 noname -0.2371 23 N4 30.1358 -27.6583 1.0718 N.3 1 noname -0.0930 24 N5 30.0778 -31.7251 0.7018 N.2 1 noname -0.2602 25 C15 29.0828 -30.9671 0.1968 C.2 1 noname 0.0983 26 C16 29.0958 -26.8443 0.5448 C.3 1 noname 0.0129 27 N6 28.0567 -31.5611 -0.4390 N.3 1 noname -0.0670 28 C17 29.5647 -25.3802 0.5919 C.3 1 noname -0.0349 29 C18 27.7948 -26.9932 1.3608 C.3 1 noname -0.0349 30 C19 26.9717 -30.8330 -0.9929 C.3 1 noname 0.0029 31 C20 28.4787 -24.4462 0.0369 C.3 1 noname -0.0255 32 C21 26.7048 -26.0612 0.8099 C.3 1 noname -0.0255 33 C22 25.9637 -31.7909 -1.6449 C.3 1 noname -0.0404 34 C23 27.1797 -24.6002 0.8399 C.3 1 noname 0.0542 35 C24 25.3257 -32.7249 -0.6049 C.3 1 noname -0.0549 36 O5 26.1777 -23.7661 0.2750 O.3 1 noname -0.3930 37 C25 24.2887 -33.6398 -1.2688 C.3 1 noname -0.0653 38 H1 39.1598 -27.2496 3.6774 H 1 noname 0.0469 39 H2 39.5448 -28.4256 2.4044 H 1 noname 0.0469 40 H3 40.1897 -31.0655 4.9413 H 1 noname 0.0469 41 H4 40.1787 -30.7875 3.1894 H 1 noname 0.0469 42 H5 36.4548 -27.2396 4.5743 H 1 noname 0.0639 43 H6 37.0828 -31.3874 4.6843 H 1 noname 0.0639 44 H7 41.4766 -26.9635 2.6884 H 1 noname 0.0580 45 H8 41.4807 -27.2366 4.4444 H 1 noname 0.0580 46 H9 42.1165 -29.5885 5.2204 H 1 noname 0.0580 47 H10 42.4966 -30.7624 3.9414 H 1 noname 0.0580 48 H11 34.3919 -27.5685 3.4134 H 1 noname 0.0639 49 H12 35.0059 -31.7364 3.5144 H 1 noname 0.0639 50 H13 33.2108 -30.9643 2.5536 H 1 noname 0.1374 51 H14 31.8497 -31.7992 1.7048 H 1 noname 0.0849 52 H15 30.8817 -27.2092 1.4998 H 1 noname 0.1299 53 H16 28.9077 -27.1162 -0.4960 H 1 noname 0.0468 54 H17 28.0607 -32.5270 -0.5179 H 1 noname 0.1312 55 H18 29.7897 -25.0982 1.6219 H 1 noname 0.0283 56 H19 30.4676 -25.2702 -0.0100 H 1 noname 0.0283 57 H20 27.9897 -26.7451 2.4049 H 1 noname 0.0283 58 H21 27.4358 -28.0211 1.3039 H 1 noname 0.0283 59 H22 27.3447 -30.1450 -1.7539 H 1 noname 0.0433 60 H23 26.4697 -30.2590 -0.2109 H 1 noname 0.0433 61 H24 28.8237 -23.4132 0.1040 H 1 noname 0.0293 62 H25 28.2916 -24.6902 -1.0099 H 1 noname 0.0293 63 H26 25.8058 -26.1621 1.4179 H 1 noname 0.0293 64 H27 26.4717 -26.3471 -0.2169 H 1 noname 0.0293 65 H28 26.4706 -32.3849 -2.4068 H 1 noname 0.0279 66 H29 25.1807 -31.1999 -2.1218 H 1 noname 0.0279 67 H30 27.3537 -24.2971 1.8729 H 1 noname 0.0600 68 H31 24.8337 -32.1288 0.1651 H 1 noname 0.0264 69 H32 26.0967 -33.3408 -0.1409 H 1 noname 0.0264 70 H33 25.3167 -23.7961 0.7411 H 1 noname 0.2104 71 H34 24.7707 -34.2467 -2.0357 H 1 noname 0.0230 72 H35 23.5027 -33.0367 -1.7237 H 1 noname 0.0230 73 H36 23.8487 -34.2947 -0.5168 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 29 1 47 26 53 1 48 27 30 1 49 27 54 1 50 28 31 1 51 28 55 1 52 28 56 1 53 29 32 1 54 29 57 1 55 29 58 1 56 30 33 1 57 30 59 1 58 30 60 1 59 31 34 1 60 31 61 1 61 31 62 1 62 32 34 1 63 32 63 1 64 32 64 1 65 33 35 1 66 33 65 1 67 33 66 1 68 34 36 1 69 34 67 1 70 35 37 1 71 35 68 1 72 35 69 1 73 36 70 1 74 37 71 1 75 37 72 1 76 37 73 1 @SUBSTRUCTURE 1 noname 1