@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444278 70 73 1 SMALL USER_CHARGES @ATOM 1 S1 39.6281 -21.8450 4.9077 S 1 noname -0.1151 2 O1 40.4101 -20.9499 3.8508 O.2 1 noname -0.1974 3 O2 40.2050 -23.2040 5.4988 O.2 1 noname -0.1974 4 N1 39.2780 -20.8979 6.2618 N.3 1 noname 0.0109 5 C1 38.0690 -22.1640 4.2077 C.2 1 noname 0.0183 6 C2 38.5460 -21.4499 7.3449 C.3 1 noname 0.0401 7 C3 39.6370 -19.5258 6.3358 C.3 1 noname 0.0401 8 C4 37.5499 -23.4700 4.1678 C.2 1 noname 0.0207 9 C5 37.3049 -21.1029 3.6918 C.2 1 noname 0.0207 10 C6 37.2769 -20.6098 7.5599 C.3 1 noname 0.0609 11 C7 38.3659 -18.6928 6.5639 C.3 1 noname 0.0609 12 C8 36.2798 -23.7079 3.6178 C.2 1 noname -0.0112 13 C9 36.0318 -21.3429 3.1468 C.2 1 noname -0.0112 14 O3 37.6298 -19.2297 7.6640 O.3 1 noname -0.3785 15 C10 35.5008 -22.6528 3.1009 C.2 1 noname 0.0077 16 N2 34.2877 -23.0168 2.5909 N.3 1 noname -0.1330 17 C11 33.3026 -22.2517 2.0329 C.2 1 noname 0.0958 18 O4 33.4375 -21.0097 1.9570 O.2 1 noname -0.2732 19 C12 32.1185 -22.8577 1.5300 C.2 1 noname 0.0015 20 C13 31.0524 -22.1326 0.9400 C.2 1 noname 0.0799 21 C14 31.9425 -24.2577 1.5860 C.2 1 noname 0.0521 22 N3 29.9623 -22.7886 0.4740 N.2 1 noname -0.2371 23 N4 31.0724 -20.7826 0.8230 N.3 1 noname -0.0929 24 N5 30.8294 -24.8497 1.0980 N.2 1 noname -0.2602 25 C15 29.8343 -24.1306 0.5381 C.2 1 noname 0.0983 26 C16 30.0333 -20.0085 0.2360 C.3 1 noname 0.0171 27 N6 28.7473 -24.7606 0.0551 N.3 1 noname -0.0670 28 C17 30.3182 -18.5254 0.5251 C.3 1 noname -0.0136 29 C18 29.9632 -20.2174 -1.2899 C.3 1 noname -0.0136 30 C19 27.6662 -24.0655 -0.5448 C.3 1 noname 0.0029 31 C20 29.2512 -17.6463 -0.1418 C.3 1 noname 0.0482 32 C21 28.9152 -19.2774 -1.9008 C.3 1 noname 0.0482 33 C22 26.5921 -25.0665 -0.9948 C.3 1 noname -0.0404 34 O5 29.2031 -17.9272 -1.5398 O.3 1 noname -0.3811 35 C23 25.3350 -24.3594 -1.5297 C.3 1 noname -0.0549 36 C24 25.6130 -23.5853 -2.8257 C.3 1 noname -0.0653 37 H1 39.1589 -21.4178 8.2459 H 1 noname 0.0469 38 H2 38.2709 -22.4839 7.1359 H 1 noname 0.0469 39 H3 40.3169 -19.3818 7.1769 H 1 noname 0.0469 40 H4 40.1290 -19.1968 5.4219 H 1 noname 0.0469 41 H5 38.0959 -24.2469 4.5399 H 1 noname 0.0639 42 H6 37.6769 -20.1538 3.7148 H 1 noname 0.0639 43 H7 36.5988 -20.7498 6.7170 H 1 noname 0.0580 44 H8 36.7778 -20.9278 8.4760 H 1 noname 0.0580 45 H9 37.7478 -18.7177 5.6649 H 1 noname 0.0580 46 H10 38.6398 -17.6597 6.7790 H 1 noname 0.0580 47 H11 35.9238 -24.6649 3.5929 H 1 noname 0.0639 48 H12 35.5088 -20.5498 2.7849 H 1 noname 0.0639 49 H13 34.1026 -23.9658 2.6310 H 1 noname 0.1374 50 H14 32.6575 -24.8577 1.9980 H 1 noname 0.0849 51 H15 31.8364 -20.3065 1.1831 H 1 noname 0.1299 52 H16 29.0742 -20.2734 0.6861 H 1 noname 0.0470 53 H17 28.7082 -25.7275 0.1181 H 1 noname 0.1312 54 H18 31.2982 -18.2563 0.1291 H 1 noname 0.0306 55 H19 30.3062 -18.3523 1.6021 H 1 noname 0.0306 56 H20 30.9372 -20.0014 -1.7318 H 1 noname 0.0306 57 H21 29.6892 -21.2474 -1.5168 H 1 noname 0.0306 58 H22 28.0302 -23.5074 -1.4088 H 1 noname 0.0433 59 H23 27.2311 -23.3694 0.1762 H 1 noname 0.0433 60 H24 28.2771 -17.8443 0.3072 H 1 noname 0.0566 61 H25 29.5052 -16.5962 0.0062 H 1 noname 0.0566 62 H26 28.9361 -19.3713 -2.9868 H 1 noname 0.0566 63 H27 27.9221 -19.5503 -1.5398 H 1 noname 0.0566 64 H28 26.3021 -25.6805 -0.1407 H 1 noname 0.0279 65 H29 27.0011 -25.7155 -1.7707 H 1 noname 0.0279 66 H30 24.9540 -23.6714 -0.7737 H 1 noname 0.0264 67 H31 24.5739 -25.1124 -1.7327 H 1 noname 0.0264 68 H32 26.0450 -24.2543 -3.5697 H 1 noname 0.0230 69 H33 26.3009 -22.7623 -2.6327 H 1 noname 0.0230 70 H34 24.6759 -23.1803 -3.2097 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 37 1 11 6 38 1 12 7 11 1 13 7 39 1 14 7 40 1 15 8 12 1 16 8 41 1 17 9 13 2 18 9 42 1 19 10 14 1 20 10 43 1 21 10 44 1 22 11 14 1 23 11 45 1 24 11 46 1 25 12 15 2 26 12 47 1 27 13 15 1 28 13 48 1 29 15 16 1 30 16 17 1 31 16 49 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 50 1 40 22 25 2 41 23 26 1 42 23 51 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 29 1 47 26 52 1 48 27 30 1 49 27 53 1 50 28 31 1 51 28 54 1 52 28 55 1 53 29 32 1 54 29 56 1 55 29 57 1 56 30 33 1 57 30 58 1 58 30 59 1 59 31 34 1 60 31 60 1 61 31 61 1 62 32 34 1 63 32 62 1 64 32 63 1 65 33 35 1 66 33 64 1 67 33 65 1 68 35 36 1 69 35 66 1 70 35 67 1 71 36 68 1 72 36 69 1 73 36 70 1 @SUBSTRUCTURE 1 noname 1