@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439941 80 86 1 SMALL USER_CHARGES @ATOM 1 S1 14.8822 -11.6223 0.9874 S.3 1 noname -0.1998 2 C1 13.1751 -11.5632 0.6825 C.2 1 noname 0.0381 3 C2 14.9631 -9.9642 0.5065 C.2 1 noname 0.0198 4 C3 12.3130 -12.6652 0.8725 C.2 1 noname 0.0011 5 C4 12.6990 -10.3281 0.2075 C.2 1 noname 0.0191 6 C5 13.7420 -9.3991 0.1115 C.2 1 noname 0.0013 7 C6 16.1501 -9.2141 0.4965 C.2 1 noname -0.0230 8 C7 12.7889 -13.8992 1.3826 C.2 1 noname 0.0090 9 C8 10.9479 -12.5021 0.5496 C.2 1 noname -0.0248 10 C9 11.3269 -10.1710 -0.1063 C.2 1 noname 0.0055 11 C10 13.7100 -8.0531 -0.3143 C.2 1 noname -0.0373 12 C11 16.1120 -7.8720 0.0786 C.2 1 noname -0.0523 13 C12 13.4939 -13.9661 2.6087 C.2 1 noname 0.0537 14 C13 12.5508 -15.0971 0.6716 C.2 1 noname -0.0200 15 C14 10.4628 -11.2731 0.0736 C.2 1 noname -0.0214 16 N1 10.8439 -8.9769 -0.5303 N.3 1 noname -0.1316 17 C15 14.8950 -7.2950 -0.3283 C.2 1 noname -0.0549 18 O1 13.7019 -12.8220 3.3437 O.3 1 noname -0.1934 19 C16 13.9729 -15.2031 3.1007 C.2 1 noname 0.0217 20 C17 13.0188 -16.3281 1.1597 C.2 1 noname -0.0510 21 C18 10.0478 -8.7739 -1.6083 C.2 1 noname 0.1367 22 C19 14.4148 -12.7900 4.5198 C.2 1 noname -0.0514 23 C20 14.6818 -15.2000 4.3258 C.2 1 noname 0.0918 24 C21 13.7308 -16.3821 2.3678 C.2 1 noname -0.0099 25 O2 9.6257 -9.7098 -2.3252 O.2 1 noname -0.2709 26 C22 9.7367 -7.3908 -1.9852 C.3 1 noname 0.0729 27 N2 14.5998 -11.5629 5.1109 N.3 1 noname -0.1049 28 C23 14.9078 -14.0010 5.0269 C.2 1 noname 0.0683 29 O3 15.1338 -16.2610 4.8138 O.2 1 noname -0.2932 30 N3 10.9787 -6.6257 -2.2332 N.3 1 noname -0.2923 31 C24 14.0587 -10.3728 4.5210 C.3 1 noname 0.0286 32 C25 15.3438 -11.3259 6.3150 C.3 1 noname 0.0286 33 C26 10.6906 -5.1796 -2.2732 C.3 1 noname 0.0116 34 C27 11.6126 -7.0266 -3.5072 C.3 1 noname 0.0116 35 C28 15.2047 -9.3987 4.2090 C.3 1 noname 0.0599 36 C29 16.4897 -10.3458 6.0150 C.3 1 noname 0.0599 37 C30 11.9976 -4.3985 -2.4701 C.3 1 noname 0.0112 38 C31 12.9146 -6.2426 -3.7211 C.3 1 noname 0.0112 39 O4 15.9666 -9.1727 5.3931 O.3 1 noname -0.3786 40 N4 12.6446 -4.7905 -3.7381 N.3 1 noname -0.2984 41 C32 13.8906 -4.0144 -3.9140 C.3 1 noname 0.0219 42 C33 14.4545 -4.1644 -5.3340 C.3 1 noname 0.0590 43 O5 15.5345 -3.2513 -5.5090 O.3 1 noname -0.3832 44 C34 16.1665 -3.2502 -6.7850 C.3 1 noname 0.0356 45 H1 17.0300 -9.6391 0.7906 H 1 noname 0.0637 46 H2 10.2928 -13.2751 0.6756 H 1 noname 0.0630 47 H3 12.8449 -7.6130 -0.6172 H 1 noname 0.0629 48 H4 16.9680 -7.3180 0.0676 H 1 noname 0.0623 49 H5 12.0418 -15.0801 -0.2142 H 1 noname 0.0630 50 H6 9.4687 -11.1791 -0.1362 H 1 noname 0.0639 51 H7 11.1558 -8.1859 -0.0652 H 1 noname 0.1371 52 H8 14.8719 -6.3220 -0.6362 H 1 noname 0.0622 53 H9 12.8428 -17.1841 0.6337 H 1 noname 0.0623 54 H10 14.0678 -17.2830 2.7098 H 1 noname 0.0631 55 H11 9.1846 -6.9377 -1.1591 H 1 noname 0.0527 56 H12 9.1026 -7.3777 -2.8742 H 1 noname 0.0527 57 H13 15.4307 -14.0369 5.8990 H 1 noname 0.0702 58 H14 13.3796 -9.9018 5.2330 H 1 noname 0.0459 59 H15 13.5067 -10.5578 3.5980 H 1 noname 0.0459 60 H16 15.7737 -12.2229 6.7541 H 1 noname 0.0459 61 H17 14.6817 -10.8738 7.0551 H 1 noname 0.0459 62 H18 10.2366 -4.8685 -1.3321 H 1 noname 0.0444 63 H19 10.0046 -4.9526 -3.0921 H 1 noname 0.0444 64 H20 10.9356 -6.8326 -4.3421 H 1 noname 0.0444 65 H21 11.8536 -8.0896 -3.4881 H 1 noname 0.0444 66 H22 14.7966 -8.4536 3.8501 H 1 noname 0.0580 67 H23 15.8467 -9.8277 3.4380 H 1 noname 0.0580 68 H24 16.9877 -10.0707 6.9451 H 1 noname 0.0580 69 H25 17.2117 -10.8217 5.3501 H 1 noname 0.0580 70 H26 11.7636 -3.3335 -2.4921 H 1 noname 0.0443 71 H27 12.6646 -4.5975 -1.6291 H 1 noname 0.0443 72 H28 13.6166 -6.4875 -2.9231 H 1 noname 0.0443 73 H29 13.3396 -6.5545 -4.6741 H 1 noname 0.0443 74 H30 13.6786 -2.9563 -3.7540 H 1 noname 0.0454 75 H31 14.6426 -4.3324 -3.1890 H 1 noname 0.0454 76 H32 14.8155 -5.1813 -5.4860 H 1 noname 0.0579 77 H33 13.6685 -3.9443 -6.0580 H 1 noname 0.0579 78 H34 16.9644 -2.5072 -6.7889 H 1 noname 0.0529 79 H35 16.5914 -4.2332 -6.9899 H 1 noname 0.0529 80 H36 15.4404 -2.9982 -7.5589 H 1 noname 0.0529 @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 34 1 52 31 35 1 53 31 58 1 54 31 59 1 55 32 36 1 56 32 60 1 57 32 61 1 58 33 37 1 59 33 62 1 60 33 63 1 61 34 38 1 62 34 64 1 63 34 65 1 64 35 39 1 65 35 66 1 66 35 67 1 67 36 39 1 68 36 68 1 69 36 69 1 70 37 40 1 71 37 70 1 72 37 71 1 73 38 40 1 74 38 72 1 75 38 73 1 76 40 41 1 77 41 42 1 78 41 74 1 79 41 75 1 80 42 43 1 81 42 76 1 82 42 77 1 83 43 44 1 84 44 78 1 85 44 79 1 86 44 80 1 @SUBSTRUCTURE 1 noname 1