@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439891 71 77 1 SMALL USER_CHARGES @ATOM 1 S1 4.6978 -6.5993 -1.8051 S.3 1 noname -0.2063 2 C1 4.3917 -5.1951 -0.8320 C.2 1 noname 0.0405 3 C2 3.0227 -6.5952 -2.2370 C.2 1 noname 0.0149 4 C3 5.3807 -4.5300 -0.0729 C.2 1 noname -0.0023 5 C4 3.0636 -4.7370 -0.8639 C.2 1 noname 0.0283 6 C5 2.2696 -5.5571 -1.6730 C.2 1 noname 0.0034 7 C6 2.4306 -7.5402 -3.0900 C.2 1 noname -0.0247 8 C7 6.7108 -5.0160 -0.0028 C.2 1 noname 0.0090 9 C8 5.0037 -3.3639 0.6291 C.2 1 noname -0.0199 10 C9 2.6905 -3.5789 -0.1468 C.2 1 noname 0.0292 11 C10 0.8935 -5.4551 -1.9659 C.2 1 noname -0.0416 12 C11 1.0584 -7.4382 -3.3810 C.2 1 noname -0.0574 13 C12 6.9887 -6.3520 0.3801 C.2 1 noname 0.0535 14 C13 7.7948 -4.1589 -0.2998 C.2 1 noname -0.0202 15 C14 3.6775 -2.8968 0.5932 C.2 1 noname -0.0078 16 O1 1.3954 -3.1558 -0.1878 O.3 1 noname -0.2690 17 C15 0.2924 -6.3971 -2.8219 C.2 1 noname -0.0565 18 O2 5.9576 -7.1960 0.7212 O.3 1 noname -0.1934 19 C16 8.3197 -6.8260 0.4382 C.2 1 noname 0.0217 20 C17 9.1178 -4.6249 -0.2417 C.2 1 noname -0.0510 21 C18 1.0054 -1.8047 0.0732 C.3 1 noname 0.0661 22 C19 6.1346 -8.5140 1.0733 C.2 1 noname -0.0514 23 C20 8.5297 -8.1730 0.8212 C.2 1 noname 0.0918 24 C21 9.3817 -5.9539 0.1222 C.2 1 noname -0.0101 25 C22 -0.4787 -1.6457 -0.2927 C.3 1 noname 0.0223 26 N1 5.0055 -9.2520 1.3383 N.3 1 noname -0.1049 27 C23 7.4446 -9.0120 1.1313 C.2 1 noname 0.0683 28 O3 9.6837 -8.6540 0.8883 O.2 1 noname -0.2932 29 N2 -0.8007 -2.2887 -1.5847 N.3 1 noname -0.3009 30 C24 4.9894 -10.6390 1.7034 C.3 1 noname 0.0286 31 C25 3.7014 -8.6619 1.2424 C.3 1 noname 0.0286 32 C26 -2.2628 -2.3016 -1.7867 C.3 1 noname -0.0017 33 C27 -0.1307 -1.6106 -2.7157 C.3 1 noname -0.0017 34 C28 4.1543 -11.4230 0.6794 C.3 1 noname 0.0599 35 C29 2.8723 -9.4369 0.2064 C.3 1 noname 0.0599 36 C30 -2.6159 -3.0766 -3.0647 C.3 1 noname -0.0403 37 C31 -0.4198 -2.3496 -4.0308 C.3 1 noname -0.0403 38 O4 2.8672 -10.8219 0.5484 O.3 1 noname -0.3786 39 C32 -1.9319 -2.4275 -4.2757 C.3 1 noname -0.0509 40 H1 2.9895 -8.2912 -3.4940 H 1 noname 0.0637 41 H2 5.6897 -2.8538 1.1882 H 1 noname 0.0630 42 H3 0.3224 -4.7100 -1.5718 H 1 noname 0.0629 43 H4 0.6174 -8.1181 -4.0010 H 1 noname 0.0623 44 H5 7.6257 -3.1888 -0.5718 H 1 noname 0.0630 45 H6 3.4335 -2.0577 1.1193 H 1 noname 0.0650 46 H7 -0.7016 -6.3250 -3.0378 H 1 noname 0.0622 47 H8 9.8888 -3.9958 -0.4657 H 1 noname 0.0623 48 H9 1.6014 -1.1166 -0.5277 H 1 noname 0.0585 49 H10 1.1403 -1.5677 1.1293 H 1 noname 0.0585 50 H11 10.3487 -6.2809 0.1583 H 1 noname 0.0631 51 H12 -1.0638 -2.1246 0.4943 H 1 noname 0.0454 52 H13 -0.7327 -0.5856 -0.3216 H 1 noname 0.0454 53 H14 7.6335 -9.9770 1.3944 H 1 noname 0.0702 54 H15 4.5203 -10.7380 2.6835 H 1 noname 0.0459 55 H16 5.9754 -11.0950 1.7565 H 1 noname 0.0459 56 H17 3.7203 -7.6108 0.9494 H 1 noname 0.0459 57 H18 3.2073 -8.7329 2.2125 H 1 noname 0.0459 58 H19 -2.6429 -1.2815 -1.8627 H 1 noname 0.0430 59 H20 -2.7459 -2.7966 -0.9426 H 1 noname 0.0430 60 H21 -0.4758 -0.5785 -2.7937 H 1 noname 0.0430 61 H22 0.9482 -1.6136 -2.5657 H 1 noname 0.0430 62 H23 4.0402 -12.4540 1.0135 H 1 noname 0.0580 63 H24 4.6613 -11.4149 -0.2875 H 1 noname 0.0580 64 H25 1.8502 -9.0588 0.1974 H 1 noname 0.0580 65 H26 3.3122 -9.3068 -0.7825 H 1 noname 0.0580 66 H27 -2.2760 -4.1086 -2.9657 H 1 noname 0.0279 67 H28 -3.6960 -3.0685 -3.2107 H 1 noname 0.0279 68 H29 -0.0089 -3.3586 -3.9737 H 1 noname 0.0279 69 H30 0.0550 -1.8195 -4.8568 H 1 noname 0.0279 70 H31 -2.1270 -3.0235 -5.1678 H 1 noname 0.0267 71 H32 -2.3290 -1.4224 -4.4227 H 1 noname 0.0267 @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 40 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 41 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 42 1 22 12 17 1 23 12 43 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 44 1 28 15 45 1 29 16 21 1 30 17 46 1 31 18 22 1 32 19 23 1 33 19 24 2 34 20 24 1 35 20 47 1 36 21 25 1 37 21 48 1 38 21 49 1 39 22 26 1 40 22 27 2 41 23 28 2 42 23 27 1 43 24 50 1 44 25 29 1 45 25 51 1 46 25 52 1 47 26 30 1 48 26 31 1 49 27 53 1 50 29 32 1 51 29 33 1 52 30 34 1 53 30 54 1 54 30 55 1 55 31 35 1 56 31 56 1 57 31 57 1 58 32 36 1 59 32 58 1 60 32 59 1 61 33 37 1 62 33 60 1 63 33 61 1 64 34 38 1 65 34 62 1 66 34 63 1 67 35 38 1 68 35 64 1 69 35 65 1 70 36 39 1 71 36 66 1 72 36 67 1 73 37 39 1 74 37 68 1 75 37 69 1 76 39 70 1 77 39 71 1 @SUBSTRUCTURE 1 noname 1