@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439864 82 88 1 SMALL USER_CHARGES @ATOM 1 S1 12.4814 -6.2275 1.4417 S.3 1 noname -0.1999 2 C1 11.3533 -6.3464 2.7558 C.2 1 noname 0.0381 3 C2 11.1283 -6.1575 0.3677 C.2 1 noname 0.0197 4 C3 11.7463 -6.4354 4.1089 C.2 1 noname 0.0010 5 C4 9.9982 -6.3864 2.3748 C.2 1 noname 0.0190 6 C5 9.8752 -6.2564 0.9867 C.2 1 noname 0.0012 7 C6 11.2462 -6.0064 -1.0233 C.2 1 noname -0.0230 8 C7 13.1103 -6.3983 4.5089 C.2 1 noname 0.0090 9 C8 10.7312 -6.5934 5.0780 C.2 1 noname -0.0248 10 C9 8.9851 -6.5453 3.3539 C.2 1 noname 0.0055 11 C10 8.7091 -6.1994 0.1938 C.2 1 noname -0.0374 12 C11 10.0812 -5.9483 -1.8083 C.2 1 noname -0.0524 13 C12 13.9873 -5.3592 4.1079 C.2 1 noname 0.0537 14 C13 13.6093 -7.4143 5.3560 C.2 1 noname -0.0200 15 C14 9.3801 -6.6593 4.7050 C.2 1 noname -0.0215 16 N1 7.6740 -6.6843 3.0069 N.3 1 noname -0.1347 17 C15 8.8160 -6.0433 -1.2002 C.2 1 noname -0.0550 18 O1 13.5382 -4.3401 3.2979 O.3 1 noname -0.1934 19 C16 15.3323 -5.3412 4.5540 C.2 1 noname 0.0217 20 C17 14.9433 -7.4033 5.7911 C.2 1 noname -0.0510 21 C18 6.5999 -6.1813 3.6710 C.2 1 noname 0.1298 22 C19 14.3422 -3.3220 2.8350 C.2 1 noname -0.0514 23 C20 16.1613 -4.2751 4.1351 C.2 1 noname 0.0918 24 C21 15.8033 -6.3702 5.3941 C.2 1 noname -0.0099 25 O2 6.7199 -5.4462 4.6781 O.2 1 noname -0.2757 26 C22 5.2448 -6.5102 3.2090 C.3 1 noname 0.0340 27 N2 13.7921 -2.4229 1.9529 N.3 1 noname -0.1049 28 C23 15.6732 -3.2760 3.2780 C.2 1 noname 0.0683 29 O3 17.3553 -4.1970 4.5051 O.2 1 noname -0.2932 30 C24 4.9217 -5.9052 1.8340 C.3 1 noname 0.0035 31 C25 12.4460 -2.5799 1.4869 C.3 1 noname 0.0286 32 C26 14.4731 -1.2968 1.3799 C.3 1 noname 0.0286 33 N3 4.9877 -4.4401 1.9110 N.3 1 noname -0.3146 34 C27 12.4679 -2.7449 -0.0410 C.3 1 noname 0.0599 35 C28 14.4970 -1.4498 -0.1490 C.3 1 noname 0.0599 36 C29 4.8426 -3.8290 0.5830 C.3 1 noname 0.0109 37 O4 13.1679 -1.6488 -0.6270 O.3 1 noname -0.3786 38 C30 5.2856 -2.3579 0.6550 C.3 1 noname 0.0221 39 N4 6.5426 -2.2048 1.4051 N.3 1 noname -0.2993 40 C31 4.2865 -1.4898 1.4321 C.3 1 noname -0.0351 41 C32 6.5876 -0.7767 1.7482 C.3 1 noname -0.0014 42 C33 7.7227 -2.6428 0.6382 C.3 1 noname -0.0043 43 C34 5.1435 -0.4157 2.1082 C.3 1 noname -0.0389 44 C35 8.9367 -2.7617 1.5662 C.3 1 noname -0.0524 45 H1 12.1663 -5.9334 -1.4572 H 1 noname 0.0637 46 H2 10.9701 -6.6693 6.0681 H 1 noname 0.0630 47 H3 7.7840 -6.2493 0.6128 H 1 noname 0.0629 48 H4 10.1541 -5.8353 -2.8193 H 1 noname 0.0623 49 H5 13.0022 -8.1773 5.6611 H 1 noname 0.0630 50 H6 8.6790 -6.8042 5.4330 H 1 noname 0.0639 51 H7 7.4879 -7.1973 2.2059 H 1 noname 0.1371 52 H8 7.9719 -5.9943 -1.7721 H 1 noname 0.0622 53 H9 15.2863 -8.1473 6.3992 H 1 noname 0.0623 54 H10 16.7703 -6.3711 5.7201 H 1 noname 0.0631 55 H11 4.5167 -6.1342 3.9301 H 1 noname 0.0374 56 H12 5.1457 -7.5952 3.1551 H 1 noname 0.0374 57 H13 16.3062 -2.5369 2.9811 H 1 noname 0.0702 58 H14 3.9136 -6.2031 1.5450 H 1 noname 0.0432 59 H15 5.6267 -6.2821 1.0930 H 1 noname 0.0432 60 H16 11.9369 -3.4409 1.9220 H 1 noname 0.0459 61 H17 11.8739 -1.6858 1.7380 H 1 noname 0.0459 62 H18 13.9220 -0.3897 1.6300 H 1 noname 0.0459 63 H19 15.4961 -1.1708 1.7260 H 1 noname 0.0459 64 H20 5.9277 -4.1970 2.2361 H 1 noname 0.1222 65 H21 11.4498 -2.7719 -0.4270 H 1 noname 0.0580 66 H22 12.9719 -3.6779 -0.2970 H 1 noname 0.0580 67 H23 14.9140 -0.5497 -0.6010 H 1 noname 0.0580 68 H24 15.1160 -2.3058 -0.4200 H 1 noname 0.0580 69 H25 3.8035 -3.8890 0.2560 H 1 noname 0.0444 70 H26 5.4716 -4.3490 -0.1409 H 1 noname 0.0444 71 H27 5.3956 -1.9548 -0.3538 H 1 noname 0.0480 72 H28 3.7765 -2.0807 2.1942 H 1 noname 0.0283 73 H29 3.5564 -1.0427 0.7561 H 1 noname 0.0283 74 H30 7.2555 -0.5967 2.5913 H 1 noname 0.0430 75 H31 6.9035 -0.1836 0.8872 H 1 noname 0.0430 76 H32 7.9416 -1.9457 -0.1718 H 1 noname 0.0427 77 H33 7.5346 -3.6268 0.2112 H 1 noname 0.0427 78 H34 4.8934 0.5783 1.7362 H 1 noname 0.0280 79 H35 5.0055 -0.4556 3.1903 H 1 noname 0.0280 80 H36 8.6846 -3.3887 2.4223 H 1 noname 0.0243 81 H37 9.2386 -1.7736 1.9153 H 1 noname 0.0243 82 H38 9.7587 -3.2187 1.0202 H 1 noname 0.0243 @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 30 59 1 53 31 34 1 54 31 60 1 55 31 61 1 56 32 35 1 57 32 62 1 58 32 63 1 59 33 36 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 1 68 36 69 1 69 36 70 1 70 38 39 1 71 38 40 1 72 38 71 1 73 39 41 1 74 39 42 1 75 40 43 1 76 40 72 1 77 40 73 1 78 41 43 1 79 41 74 1 80 41 75 1 81 42 44 1 82 42 76 1 83 42 77 1 84 43 78 1 85 43 79 1 86 44 80 1 87 44 81 1 88 44 82 1 @SUBSTRUCTURE 1 noname 1