@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439920 76 82 1 SMALL USER_CHARGES @ATOM 1 S1 15.8541 -8.2191 0.8020 S.3 1 noname -0.1998 2 C1 14.1260 -8.0870 0.7290 C.2 1 noname 0.0381 3 C2 15.9361 -6.5210 0.4870 C.2 1 noname 0.0198 4 C3 13.2530 -9.1790 0.9291 C.2 1 noname 0.0011 5 C4 13.6409 -6.7999 0.4381 C.2 1 noname 0.0191 6 C5 14.6970 -5.8890 0.3150 C.2 1 noname 0.0013 7 C6 17.1390 -5.8009 0.4101 C.2 1 noname -0.0230 8 C7 13.7419 -10.4630 1.2801 C.2 1 noname 0.0090 9 C8 11.8669 -8.9530 0.7851 C.2 1 noname -0.0248 10 C9 12.2478 -6.5769 0.3191 C.2 1 noname 0.0055 11 C10 14.6579 -4.5009 0.0671 C.2 1 noname -0.0373 12 C11 17.0960 -4.4179 0.1601 C.2 1 noname -0.0523 13 C12 14.5839 -10.6449 2.4032 C.2 1 noname 0.0537 14 C13 13.3749 -11.5939 0.5182 C.2 1 noname -0.0200 15 C14 11.3738 -7.6729 0.4821 C.2 1 noname -0.0214 16 N1 11.7578 -5.3528 -0.0028 N.3 1 noname -0.1316 17 C15 15.8579 -3.7708 -0.0108 C.2 1 noname -0.0549 18 O1 14.9208 -9.5688 3.1893 O.3 1 noname -0.1934 19 C16 15.0688 -11.9299 2.7443 C.2 1 noname 0.0217 20 C17 13.8528 -12.8719 0.8522 C.2 1 noname -0.0510 21 C18 10.7527 -4.7037 0.6352 C.2 1 noname 0.1367 22 C19 15.7548 -9.6498 4.2803 C.2 1 noname -0.0514 23 C20 15.9098 -12.0439 3.8773 C.2 1 noname 0.0918 24 C21 14.6988 -13.0409 1.9593 C.2 1 noname -0.0099 25 O2 10.1486 -5.1927 1.6173 O.2 1 noname -0.2709 26 C22 10.3766 -3.3676 0.1603 C.3 1 noname 0.0731 27 N2 16.0447 -8.4787 4.9374 N.3 1 noname -0.1049 28 C23 16.2537 -10.9118 4.6384 C.2 1 noname 0.0683 29 O3 16.3757 -13.1519 4.2274 O.2 1 noname -0.2932 30 N3 11.5256 -2.4295 0.2483 N.3 1 noname -0.2908 31 C24 15.4927 -7.2306 4.4934 C.3 1 noname 0.0286 32 C25 16.9067 -8.3596 6.0775 C.3 1 noname 0.0286 33 C26 11.3526 -1.2995 -0.6975 C.3 1 noname 0.0240 34 C27 11.6826 -1.9375 1.6374 C.3 1 noname -0.0038 35 C28 16.6387 -6.2666 4.1495 C.3 1 noname 0.0599 36 C29 18.0527 -7.3895 5.7455 C.3 1 noname 0.0599 37 C30 11.6695 -1.7114 -2.0795 C.2 1 noname -0.0285 38 C31 13.0975 -1.3974 1.8875 C.3 1 noname -0.0524 39 O4 17.5156 -6.1565 5.2686 O.3 1 noname -0.3786 40 C32 10.6865 -1.6734 -3.0875 C.2 1 noname -0.0181 41 C33 12.9675 -2.1524 -2.3974 C.2 1 noname -0.0181 42 C34 11.0204 -2.0863 -4.3864 C.2 1 noname -0.0006 43 C35 13.2534 -2.5573 -3.7104 C.2 1 noname -0.0006 44 N4 12.2794 -2.5123 -4.6534 N.2 1 noname -0.2538 45 H1 18.0330 -6.2749 0.5381 H 1 noname 0.0637 46 H2 11.2028 -9.7189 0.9141 H 1 noname 0.0630 47 H3 13.7748 -4.0088 -0.0498 H 1 noname 0.0629 48 H4 17.9630 -3.8828 0.1041 H 1 noname 0.0623 49 H5 12.7628 -11.4939 -0.2937 H 1 noname 0.0630 50 H6 10.3658 -7.5408 0.3812 H 1 noname 0.0639 51 H7 12.1987 -4.8737 -0.7207 H 1 noname 0.1371 52 H8 15.8298 -2.7657 -0.1887 H 1 noname 0.0622 53 H9 13.5848 -13.6789 0.2882 H 1 noname 0.0623 54 H10 15.0407 -13.9749 2.1904 H 1 noname 0.0631 55 H11 9.5366 -2.9865 0.7443 H 1 noname 0.0527 56 H12 10.0495 -3.4776 -0.8736 H 1 noname 0.0527 57 H13 16.8667 -11.0308 5.4415 H 1 noname 0.0702 58 H14 14.9006 -6.7976 5.3005 H 1 noname 0.0459 59 H15 14.8516 -7.3256 3.6165 H 1 noname 0.0459 60 H16 17.3437 -9.3006 6.4025 H 1 noname 0.0459 61 H17 16.3337 -7.9496 6.9105 H 1 noname 0.0459 62 H18 10.3295 -0.9214 -0.6265 H 1 noname 0.0481 63 H19 12.0246 -0.4814 -0.4405 H 1 noname 0.0481 64 H20 10.9505 -1.1554 1.8475 H 1 noname 0.0428 65 H21 11.5245 -2.7544 2.3435 H 1 noname 0.0428 66 H22 16.2326 -5.2845 3.9055 H 1 noname 0.0580 67 H23 17.1906 -6.6495 3.2895 H 1 noname 0.0580 68 H24 18.6447 -7.2035 6.6415 H 1 noname 0.0580 69 H25 18.6917 -7.8305 4.9795 H 1 noname 0.0580 70 H26 13.1975 -1.1283 2.9385 H 1 noname 0.0243 71 H27 13.8305 -2.1664 1.6455 H 1 noname 0.0243 72 H28 13.2865 -0.5143 1.2785 H 1 noname 0.0243 73 H29 9.7394 -1.3543 -2.8784 H 1 noname 0.0642 74 H30 13.6955 -2.1803 -1.6824 H 1 noname 0.0642 75 H31 10.3183 -2.0683 -5.1264 H 1 noname 0.0839 76 H32 14.1884 -2.8833 -3.9554 H 1 noname 0.0839 @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 2 71 37 41 1 72 38 70 1 73 38 71 1 74 38 72 1 75 40 42 1 76 40 73 1 77 41 43 2 78 41 74 1 79 42 44 2 80 42 75 1 81 43 44 1 82 43 76 1 @SUBSTRUCTURE 1 noname 1