@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439878 80 86 1 SMALL USER_CHARGES @ATOM 1 S1 7.2110 -6.0368 0.5396 S.3 1 noname -0.1998 2 C1 5.4909 -5.8077 0.5656 C.2 1 noname 0.0381 3 C2 7.3610 -4.4157 -0.0423 C.2 1 noname 0.0198 4 C3 4.5758 -6.8007 0.9827 C.2 1 noname 0.0011 5 C4 5.0608 -4.5316 0.1586 C.2 1 noname 0.0191 6 C5 6.1499 -3.7286 -0.1992 C.2 1 noname 0.0013 7 C6 8.5900 -3.8036 -0.3392 C.2 1 noname -0.0230 8 C7 5.0068 -8.0937 1.3847 C.2 1 noname 0.0090 9 C8 3.2017 -6.4706 0.9817 C.2 1 noname -0.0248 10 C9 3.6817 -4.2126 0.1676 C.2 1 noname 0.0055 11 C10 6.1669 -2.3945 -0.6622 C.2 1 noname -0.0373 12 C11 8.6019 -2.4765 -0.8022 C.2 1 noname -0.0523 13 C12 4.5607 -8.6786 2.5968 C.2 1 noname 0.0537 14 C13 5.8798 -8.8386 0.5597 C.2 1 noname -0.0200 15 C14 2.7617 -5.1985 0.5798 C.2 1 noname -0.0214 16 N1 3.2387 -3.0015 -0.2462 N.3 1 noname -0.1316 17 C15 7.3928 -1.7735 -0.9621 C.2 1 noname -0.0549 18 O1 3.7266 -7.9746 3.4318 O.3 1 noname -0.1934 19 C16 4.9757 -9.9796 2.9698 C.2 1 noname 0.0217 20 C17 6.3007 -10.1256 0.9298 C.2 1 noname -0.0510 21 C18 2.4506 -2.1624 0.4697 C.2 1 noname 0.1367 22 C19 3.2166 -8.4785 4.6059 C.2 1 noname -0.0514 23 C20 4.4846 -10.5106 4.1870 C.2 1 noname 0.0918 24 C21 5.8496 -10.6966 2.1299 C.2 1 noname -0.0099 25 O2 2.0185 -2.4514 1.6088 O.2 1 noname -0.2709 26 C22 2.1395 -0.8473 -0.1021 C.3 1 noname 0.0728 27 N2 2.3545 -7.6754 5.3130 N.3 1 noname -0.1049 28 C23 3.6045 -9.7685 4.9960 C.2 1 noname 0.0683 29 O3 4.8126 -11.6556 4.5731 O.2 1 noname -0.2932 30 N3 3.3755 -0.1072 -0.4461 N.3 1 noname -0.2935 31 C24 1.6694 -8.0513 6.5171 C.3 1 noname 0.0286 32 C25 2.0444 -6.3513 4.8590 C.3 1 noname 0.0286 33 C26 4.0935 0.4017 0.7469 C.3 1 noname 0.0115 34 C27 3.0834 0.9157 -1.4721 C.3 1 noname 0.0000 35 C28 0.1533 -7.9413 6.2861 C.3 1 noname 0.0599 36 C29 0.5323 -6.2402 4.6161 C.3 1 noname 0.0599 37 C30 3.5934 1.7638 1.2550 C.3 1 noname 0.0111 38 C31 4.2104 1.9438 -1.6700 C.3 1 noname -0.0275 39 O4 -0.1657 -6.6392 5.7952 O.3 1 noname -0.3786 40 N4 4.4074 2.8629 0.6890 N.3 1 noname -0.2996 41 C32 4.0593 3.1479 -0.7219 C.3 1 noname -0.0004 42 C33 4.2303 4.0770 1.5201 C.3 1 noname 0.0215 43 C34 5.2633 5.1661 1.1951 C.3 1 noname 0.0559 44 O5 5.1722 6.2032 2.1622 O.3 1 noname -0.3949 45 H1 9.4629 -4.3166 -0.2192 H 1 noname 0.0637 46 H2 2.5056 -7.1606 1.2708 H 1 noname 0.0630 47 H3 5.3068 -1.8655 -0.7851 H 1 noname 0.0629 48 H4 9.4879 -2.0205 -1.0211 H 1 noname 0.0623 49 H5 6.2087 -8.4516 -0.3262 H 1 noname 0.0630 50 H6 1.7616 -4.9925 0.5838 H 1 noname 0.0639 51 H7 3.5706 -2.6724 -1.0952 H 1 noname 0.1371 52 H8 7.4048 -0.8094 -1.2981 H 1 noname 0.0622 53 H9 6.9317 -10.6486 0.3218 H 1 noname 0.0623 54 H10 6.1606 -11.6356 2.3850 H 1 noname 0.0631 55 H11 1.5385 -0.2672 0.5999 H 1 noname 0.0527 56 H12 1.5504 -1.0173 -1.0051 H 1 noname 0.0527 57 H13 3.2665 -10.1854 5.8611 H 1 noname 0.0702 58 H14 1.9533 -7.3623 7.3132 H 1 noname 0.0459 59 H15 1.8863 -9.0633 6.8522 H 1 noname 0.0459 60 H16 2.5613 -6.0742 3.9390 H 1 noname 0.0459 61 H17 2.3283 -5.6372 5.6331 H 1 noname 0.0459 62 H18 4.0084 -0.3191 1.5620 H 1 noname 0.0444 63 H19 5.1535 0.4858 0.5070 H 1 noname 0.0444 64 H20 2.9324 0.3958 -2.4180 H 1 noname 0.0431 65 H21 2.1593 1.4438 -1.2270 H 1 noname 0.0431 66 H22 -0.3727 -8.1122 7.2252 H 1 noname 0.0580 67 H23 -0.1587 -8.6912 5.5581 H 1 noname 0.0580 68 H24 0.2762 -5.2081 4.3732 H 1 noname 0.0580 69 H25 0.2483 -6.8852 3.7841 H 1 noname 0.0580 70 H26 3.7084 1.7549 2.3401 H 1 noname 0.0443 71 H27 2.5353 1.9009 1.0260 H 1 noname 0.0443 72 H28 5.1854 1.4749 -1.5359 H 1 noname 0.0292 73 H29 4.1464 2.3189 -2.6920 H 1 noname 0.0292 74 H30 3.0372 3.5250 -0.7829 H 1 noname 0.0431 75 H31 4.7303 3.9200 -1.0969 H 1 noname 0.0431 76 H32 3.2252 4.4811 1.3901 H 1 noname 0.0454 77 H33 4.3643 3.8151 2.5712 H 1 noname 0.0454 78 H34 6.2663 4.7381 1.2192 H 1 noname 0.0576 79 H35 5.0712 5.5901 0.2102 H 1 noname 0.0576 80 H36 5.8032 6.9412 2.0243 H 1 noname 0.2100 @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 41 1 74 38 72 1 75 38 73 1 76 40 42 1 77 40 41 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 43 78 1 85 43 79 1 86 44 80 1 @SUBSTRUCTURE 1 noname 1