@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439871 75 81 1 SMALL USER_CHARGES @ATOM 1 S1 17.4416 -8.8289 0.8893 S.3 1 noname -0.1998 2 C1 15.7335 -8.9139 0.5944 C.2 1 noname 0.0381 3 C2 17.3326 -7.1168 0.6734 C.2 1 noname 0.0198 4 C3 14.9984 -10.1199 0.6135 C.2 1 noname 0.0011 5 C4 15.1185 -7.6808 0.3154 C.2 1 noname 0.0191 6 C5 16.0515 -6.6378 0.3705 C.2 1 noname 0.0013 7 C6 18.4305 -6.2468 0.7795 C.2 1 noname -0.0230 8 C7 15.6094 -11.3559 0.9515 C.2 1 noname 0.0090 9 C8 13.6224 -10.0618 0.3035 C.2 1 noname -0.0248 10 C9 13.7334 -7.6307 0.0245 C.2 1 noname 0.0055 11 C10 15.8634 -5.2547 0.1615 C.2 1 noname -0.0373 12 C11 18.2375 -4.8697 0.5755 C.2 1 noname -0.0523 13 C12 16.3374 -11.5118 2.1566 C.2 1 noname 0.0537 14 C13 15.4803 -12.4678 0.0906 C.2 1 noname -0.0200 15 C14 12.9993 -8.8357 0.0166 C.2 1 noname -0.0214 16 N1 13.1003 -6.4527 -0.1934 N.3 1 noname -0.1317 17 C15 16.9574 -4.3746 0.2656 C.2 1 noname -0.0549 18 O1 16.4433 -10.4607 3.0367 O.3 1 noname -0.1934 19 C16 16.9403 -12.7498 2.4827 C.2 1 noname 0.0217 20 C17 16.0753 -13.6988 0.4106 C.2 1 noname -0.0510 21 C18 12.3823 -6.1326 -1.2993 C.2 1 noname 0.1366 22 C19 17.1563 -10.5157 4.2118 C.2 1 noname -0.0514 23 C20 17.6593 -12.8388 3.6978 C.2 1 noname 0.0918 24 C21 16.8053 -13.8408 1.5997 C.2 1 noname -0.0099 25 O2 12.2102 -6.9386 -2.2423 O.2 1 noname -0.2710 26 C22 11.8302 -4.7775 -1.4043 C.3 1 noname 0.0705 27 N2 17.2223 -9.3676 4.9648 N.3 1 noname -0.1049 28 C23 17.7693 -11.7297 4.5558 C.2 1 noname 0.0683 29 O3 18.2233 -13.9028 4.0399 O.2 1 noname -0.2932 30 N3 12.9192 -3.8064 -1.2293 N.3 1 noname -0.3047 31 C24 16.5942 -8.1585 4.5159 C.3 1 noname 0.0286 32 C25 17.9132 -9.2335 6.2150 C.3 1 noname 0.0286 33 C26 12.4411 -2.4203 -1.3152 C.3 1 noname 0.0211 34 C27 17.6612 -7.0604 4.3759 C.3 1 noname 0.0599 35 C28 18.9772 -8.1315 6.0900 C.3 1 noname 0.0599 36 C29 13.5421 -1.5253 -0.9171 C.2 1 noname -0.0600 37 O4 18.3711 -6.9324 5.6070 O.3 1 noname -0.3786 38 C30 14.7381 -1.5052 -1.6631 C.2 1 noname -0.0436 39 C31 13.4331 -0.7062 0.2238 C.2 1 noname -0.0436 40 C32 15.8121 -0.6911 -1.2650 C.2 1 noname -0.0285 41 C33 14.5080 0.1078 0.6199 C.2 1 noname -0.0285 42 C34 15.7070 0.1189 -0.1149 C.2 1 noname 0.0000 43 O5 16.7100 0.9239 0.3431 O.3 1 noname -0.2774 44 C35 18.0029 0.9640 -0.2678 C.3 1 noname 0.0423 45 H1 19.3575 -6.6117 1.0025 H 1 noname 0.0637 46 H2 13.0563 -10.9128 0.3046 H 1 noname 0.0630 47 H3 14.9493 -4.8756 -0.0673 H 1 noname 0.0629 48 H4 19.0274 -4.2276 0.6496 H 1 noname 0.0623 49 H5 14.9573 -12.3868 -0.7833 H 1 noname 0.0630 50 H6 11.9992 -8.8207 -0.1873 H 1 noname 0.0639 51 H7 13.2243 -5.7566 0.4686 H 1 noname 0.1371 52 H8 16.8214 -3.3745 0.1136 H 1 noname 0.0622 53 H9 15.9772 -14.4928 -0.2243 H 1 noname 0.0623 54 H10 17.2342 -14.7408 1.8208 H 1 noname 0.0631 55 H11 11.0801 -4.6364 -0.6242 H 1 noname 0.0525 56 H12 11.3641 -4.6425 -2.3813 H 1 noname 0.0525 57 H13 18.3033 -11.8286 5.4169 H 1 noname 0.0702 58 H14 13.2721 -3.9303 -0.2792 H 1 noname 0.1230 59 H15 15.8601 -7.8425 5.2580 H 1 noname 0.0459 60 H16 16.0841 -8.2625 3.5579 H 1 noname 0.0459 61 H17 18.4052 -10.1435 6.5500 H 1 noname 0.0459 62 H18 17.1952 -8.9385 6.9820 H 1 noname 0.0459 63 H19 12.1360 -2.1983 -2.3392 H 1 noname 0.0478 64 H20 11.5810 -2.2893 -0.6552 H 1 noname 0.0478 65 H21 17.1821 -6.1124 4.1309 H 1 noname 0.0580 66 H22 18.3561 -7.3274 3.5789 H 1 noname 0.0580 67 H23 19.7552 -8.4534 5.3961 H 1 noname 0.0580 68 H24 19.4242 -7.9424 7.0661 H 1 noname 0.0580 69 H25 14.8320 -2.0941 -2.4911 H 1 noname 0.0626 70 H26 12.5750 -0.7081 0.7759 H 1 noname 0.0626 71 H27 16.6720 -0.6971 -1.8140 H 1 noname 0.0650 72 H28 14.4190 0.6908 1.4520 H 1 noname 0.0650 73 H29 18.6329 1.6591 0.2872 H 1 noname 0.0535 74 H30 18.4629 -0.0249 -0.2437 H 1 noname 0.0535 75 H31 17.9239 1.3071 -1.2998 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 45 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 46 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 47 1 22 12 17 1 23 12 48 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 49 1 28 15 50 1 29 16 21 1 30 16 51 1 31 17 52 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 53 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 54 1 44 26 30 1 45 26 55 1 46 26 56 1 47 27 31 1 48 27 32 1 49 28 57 1 50 30 33 1 51 30 58 1 52 31 34 1 53 31 59 1 54 31 60 1 55 32 35 1 56 32 61 1 57 32 62 1 58 33 36 1 59 33 63 1 60 33 64 1 61 34 37 1 62 34 65 1 63 34 66 1 64 35 37 1 65 35 67 1 66 35 68 1 67 36 38 2 68 36 39 1 69 38 40 1 70 38 69 1 71 39 41 2 72 39 70 1 73 40 42 2 74 40 71 1 75 41 42 1 76 41 72 1 77 42 43 1 78 43 44 1 79 44 73 1 80 44 74 1 81 44 75 1 @SUBSTRUCTURE 1 noname 1