@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439936 84 90 1 SMALL USER_CHARGES @ATOM 1 S1 8.0189 -7.1157 0.9887 S.3 1 noname -0.1998 2 C1 6.3079 -7.0766 0.7008 C.2 1 noname 0.0381 3 C2 8.0598 -5.4297 0.6098 C.2 1 noname 0.0198 4 C3 5.4809 -8.2175 0.7878 C.2 1 noname 0.0011 5 C4 5.7879 -5.8077 0.3859 C.2 1 noname 0.0191 6 C5 6.8148 -4.8567 0.3149 C.2 1 noname 0.0013 7 C6 9.2387 -4.6697 0.5798 C.2 1 noname -0.0230 8 C7 6.0108 -9.5075 1.0539 C.2 1 noname 0.0090 9 C8 4.0929 -8.0395 0.5959 C.2 1 noname -0.0248 10 C9 4.3979 -5.6426 0.1759 C.2 1 noname 0.0055 11 C10 6.7468 -3.4857 -0.0140 C.2 1 noname -0.0373 12 C11 9.1686 -3.3067 0.2409 C.2 1 noname -0.0523 13 C12 7.0787 -10.0444 0.2909 C.2 1 noname 0.0537 14 C13 5.4588 -10.2964 2.0889 C.2 1 noname -0.0200 15 C14 3.5619 -6.7735 0.2999 C.2 1 noname -0.0214 16 N1 3.8608 -4.4196 -0.0729 N.3 1 noname -0.1316 17 C15 7.9257 -2.7167 -0.0520 C.2 1 noname -0.0549 18 O1 7.6026 -9.3284 -0.7609 O.3 1 noname -0.1934 19 C16 7.6006 -11.3273 0.5810 C.2 1 noname 0.0217 20 C17 5.9677 -11.5733 2.3729 C.2 1 noname -0.0510 21 C18 2.9668 -4.1246 -1.0488 C.2 1 noname 0.1367 22 C19 8.6585 -9.7633 -1.5308 C.2 1 noname -0.0514 23 C20 8.6755 -11.8032 -0.2058 C.2 1 noname 0.0918 24 C21 7.0386 -12.0861 1.6260 C.2 1 noname -0.0099 25 O2 2.5378 -4.9845 -1.8518 O.2 1 noname -0.2709 26 C22 2.5268 -2.7316 -1.2028 C.3 1 noname 0.0729 27 N2 9.1104 -8.9233 -2.5197 N.3 1 noname -0.1049 28 C23 9.2034 -11.0262 -1.2518 C.2 1 noname 0.0683 29 O3 9.1935 -12.9211 0.0131 O.2 1 noname -0.2932 30 N3 3.6637 -1.7986 -1.3657 N.3 1 noname -0.2923 31 C24 10.1954 -9.2062 -3.4166 C.3 1 noname 0.0286 32 C25 8.5074 -7.6383 -2.7236 C.3 1 noname 0.0286 33 C26 3.1647 -0.4096 -1.3747 C.3 1 noname 0.0116 34 C27 4.3916 -2.0415 -2.6276 C.3 1 noname 0.0116 35 C28 11.2662 -8.1112 -3.2826 C.3 1 noname 0.0599 36 C29 9.5793 -6.5493 -2.5696 C.3 1 noname 0.0599 37 C30 4.3386 0.5733 -1.4906 C.3 1 noname 0.0112 38 C31 5.5785 -1.0776 -2.7425 C.3 1 noname 0.0112 39 O4 10.6662 -6.8272 -3.4495 O.3 1 noname -0.3786 40 N4 5.1275 0.3283 -2.7165 N.3 1 noname -0.2984 41 C32 6.2594 1.2863 -2.7414 C.3 1 noname 0.0219 42 C33 7.3063 0.9924 -3.8264 C.3 1 noname 0.0595 43 O5 8.1482 -0.0614 -3.3653 O.3 1 noname -0.3776 44 C34 9.0441 -0.6643 -4.2912 C.3 1 noname 0.0699 45 C35 9.7560 -1.8272 -3.5922 C.3 1 noname 0.0666 46 O6 8.8020 -2.7991 -3.1822 O.3 1 noname -0.3938 47 H1 10.1377 -5.1016 0.7948 H 1 noname 0.0637 48 H2 3.4568 -8.8364 0.6599 H 1 noname 0.0630 49 H3 5.8597 -3.0387 -0.2379 H 1 noname 0.0629 50 H4 10.0195 -2.7446 0.2069 H 1 noname 0.0623 51 H5 4.6828 -9.9413 2.6519 H 1 noname 0.0630 52 H6 2.5538 -6.6775 0.1720 H 1 noname 0.0639 53 H7 4.1868 -3.6776 0.4590 H 1 noname 0.1371 54 H8 7.8796 -1.7287 -0.2989 H 1 noname 0.0622 55 H9 5.5597 -12.1292 3.1260 H 1 noname 0.0623 56 H10 7.4005 -13.0160 1.8451 H 1 noname 0.0631 57 H11 1.9718 -2.4616 -0.3027 H 1 noname 0.0527 58 H12 1.8538 -2.6526 -2.0587 H 1 noname 0.0527 59 H13 9.9793 -11.4001 -1.7917 H 1 noname 0.0702 60 H14 9.8143 -9.1992 -4.4385 H 1 noname 0.0459 61 H15 10.6753 -10.1661 -3.2435 H 1 noname 0.0459 62 H16 8.1024 -7.5942 -3.7366 H 1 noname 0.0459 63 H17 7.6974 -7.4232 -2.0246 H 1 noname 0.0459 64 H18 2.6326 -0.2066 -0.4447 H 1 noname 0.0444 65 H19 2.4816 -0.2556 -2.2116 H 1 noname 0.0444 66 H20 3.7286 -1.9025 -3.4835 H 1 noname 0.0444 67 H21 4.7835 -3.0584 -2.6495 H 1 noname 0.0444 68 H22 11.7261 -8.1722 -2.2955 H 1 noname 0.0580 69 H23 12.0332 -8.2552 -4.0445 H 1 noname 0.0580 70 H24 9.9392 -6.5392 -1.5406 H 1 noname 0.0580 71 H25 9.1513 -5.5762 -2.8105 H 1 noname 0.0580 72 H26 3.9415 1.5893 -1.5135 H 1 noname 0.0443 73 H27 4.9715 0.4633 -0.6086 H 1 noname 0.0443 74 H28 6.0774 -1.2875 -3.6874 H 1 noname 0.0443 75 H29 6.2744 -1.2605 -1.9255 H 1 noname 0.0443 76 H30 5.8544 2.2823 -2.9234 H 1 noname 0.0454 77 H31 6.7683 1.2934 -1.7754 H 1 noname 0.0454 78 H32 6.8063 0.7115 -4.7543 H 1 noname 0.0579 79 H33 7.9122 1.8824 -3.9983 H 1 noname 0.0579 80 H34 8.4911 -1.0442 -5.1512 H 1 noname 0.0590 81 H35 9.7810 0.0676 -4.6252 H 1 noname 0.0590 82 H36 10.4679 -2.2851 -4.2781 H 1 noname 0.0587 83 H37 10.2859 -1.4521 -2.7162 H 1 noname 0.0587 84 H38 9.1759 -3.5341 -2.6532 H 1 noname 0.2101 @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 47 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 48 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 49 1 22 12 17 1 23 12 50 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 51 1 28 15 52 1 29 16 21 1 30 16 53 1 31 17 54 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 55 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 56 1 44 26 30 1 45 26 57 1 46 26 58 1 47 27 31 1 48 27 32 1 49 28 59 1 50 30 33 1 51 30 34 1 52 31 35 1 53 31 60 1 54 31 61 1 55 32 36 1 56 32 62 1 57 32 63 1 58 33 37 1 59 33 64 1 60 33 65 1 61 34 38 1 62 34 66 1 63 34 67 1 64 35 39 1 65 35 68 1 66 35 69 1 67 36 39 1 68 36 70 1 69 36 71 1 70 37 40 1 71 37 72 1 72 37 73 1 73 38 40 1 74 38 74 1 75 38 75 1 76 40 41 1 77 41 42 1 78 41 76 1 79 41 77 1 80 42 43 1 81 42 78 1 82 42 79 1 83 43 44 1 84 44 45 1 85 44 80 1 86 44 81 1 87 45 46 1 88 45 82 1 89 45 83 1 90 46 84 1 @SUBSTRUCTURE 1 noname 1