@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439950 84 90 1 SMALL USER_CHARGES @ATOM 1 S1 9.8326 -5.2238 0.7194 S.3 1 noname -0.1998 2 C1 8.1056 -5.1298 0.5805 C.2 1 noname 0.0381 3 C2 9.8876 -3.5139 0.4705 C.2 1 noname 0.0198 4 C3 7.2466 -6.2437 0.7065 C.2 1 noname 0.0011 5 C4 7.6076 -3.8438 0.3075 C.2 1 noname 0.0191 6 C5 8.6436 -2.9049 0.2636 C.2 1 noname 0.0013 7 C6 11.0744 -2.7629 0.4655 C.2 1 noname -0.0230 8 C7 7.7375 -7.5336 1.0376 C.2 1 noname 0.0090 9 C8 5.8626 -6.0367 0.5116 C.2 1 noname -0.0248 10 C9 6.2206 -3.6528 0.1056 C.2 1 noname 0.0055 11 C10 8.5775 -1.5119 0.0506 C.2 1 noname -0.0373 12 C11 11.0064 -1.3759 0.2496 C.2 1 noname -0.0523 13 C12 8.5574 -7.7425 2.1736 C.2 1 noname 0.0537 14 C13 7.3835 -8.6495 0.2456 C.2 1 noname -0.0200 15 C14 5.3576 -4.7597 0.2157 C.2 1 noname -0.0214 16 N1 5.6896 -2.4518 -0.2193 N.3 1 noname -0.1316 17 C15 9.7624 -0.7518 0.0417 C.2 1 noname -0.0549 18 O1 8.8914 -6.6835 2.9846 O.3 1 noname -0.1934 19 C16 9.0214 -9.0384 2.5036 C.2 1 noname 0.0217 20 C17 7.8434 -9.9364 0.5677 C.2 1 noname -0.0510 21 C18 5.3825 -2.0757 -1.4851 C.2 1 noname 0.1367 22 C19 9.7123 -6.7904 4.0836 C.2 1 noname -0.0514 23 C20 9.8343 -9.1813 3.6526 C.2 1 noname 0.0918 24 C21 8.6594 -10.1323 1.6917 C.2 1 noname -0.0099 25 O2 4.9095 -0.9298 -1.6491 O.2 1 noname -0.2709 26 C22 5.5974 -2.9336 -2.6630 C.3 1 noname 0.0729 27 N2 10.0172 -5.6334 4.7586 N.3 1 noname -0.1049 28 C23 10.1832 -8.0653 4.4336 C.2 1 noname 0.0683 29 O3 10.2742 -10.3012 3.9996 O.2 1 noname -0.2932 30 N3 7.0273 -3.2866 -2.8010 N.3 1 noname -0.2923 31 C24 10.8231 -5.5534 5.9416 C.3 1 noname 0.0286 32 C25 9.5252 -4.3645 4.3027 C.3 1 noname 0.0286 33 C26 7.8032 -2.1876 -3.4109 C.3 1 noname 0.0116 34 C27 7.1913 -4.5125 -3.6019 C.3 1 noname 0.0116 35 C28 10.0061 -4.8954 7.0646 C.3 1 noname 0.0599 36 C29 8.7112 -3.6975 5.4217 C.3 1 noname 0.0599 37 C30 9.2871 -2.5735 -3.4828 C.3 1 noname 0.0111 38 C31 8.6761 -4.8964 -3.6658 C.3 1 noname 0.0111 39 O4 9.4961 -3.6424 6.6116 O.3 1 noname -0.3786 40 N4 9.4610 -3.8044 -4.2788 N.3 1 noname -0.2994 41 C32 10.8969 -4.1503 -4.3377 C.3 1 noname 0.0111 42 C33 11.1708 -5.2203 -5.4086 C.3 1 noname 0.0104 43 N5 12.6167 -5.3442 -5.6905 N.3 1 noname -0.3080 44 C34 13.3346 -5.9491 -4.5514 C.3 1 noname -0.0136 45 C35 12.8166 -6.1791 -6.8883 C.3 1 noname -0.0136 46 H1 11.9733 -3.2198 0.6176 H 1 noname 0.0637 47 H2 5.2076 -6.8166 0.5946 H 1 noname 0.0630 48 H3 7.6875 -1.0399 -0.0982 H 1 noname 0.0629 49 H4 11.8623 -0.8189 0.2436 H 1 noname 0.0623 50 H5 6.7905 -8.5304 -0.5772 H 1 noname 0.0630 51 H6 4.3536 -4.6396 0.0737 H 1 noname 0.0639 52 H7 5.5385 -1.8107 0.4927 H 1 noname 0.1371 53 H8 9.7183 0.2551 -0.1142 H 1 noname 0.0622 54 H9 7.5824 -10.7303 -0.0171 H 1 noname 0.0623 55 H10 8.9863 -11.0732 1.9157 H 1 noname 0.0631 56 H11 5.2484 -2.4256 -3.5639 H 1 noname 0.0527 57 H12 5.0014 -3.8365 -2.5290 H 1 noname 0.0527 58 H13 10.7851 -8.2032 5.2426 H 1 noname 0.0702 59 H14 11.6931 -4.9284 5.7327 H 1 noname 0.0459 60 H15 11.1781 -6.5153 6.3026 H 1 noname 0.0459 61 H16 10.3731 -3.7244 4.0568 H 1 noname 0.0459 62 H17 8.8902 -4.4384 3.4188 H 1 noname 0.0459 63 H18 7.7072 -1.2846 -2.8069 H 1 noname 0.0444 64 H19 7.4372 -1.9806 -4.4178 H 1 noname 0.0444 65 H20 6.8092 -4.3584 -4.6128 H 1 noname 0.0444 66 H21 6.6423 -5.3304 -3.1328 H 1 noname 0.0444 67 H22 9.1781 -5.5483 7.3436 H 1 noname 0.0580 68 H23 10.6421 -4.7333 7.9346 H 1 noname 0.0580 69 H24 7.8042 -4.2754 5.6067 H 1 noname 0.0580 70 H25 8.4371 -2.6865 5.1207 H 1 noname 0.0580 71 H26 9.8350 -1.7555 -3.9508 H 1 noname 0.0443 72 H27 9.6710 -2.7245 -2.4728 H 1 noname 0.0443 73 H28 8.7661 -5.8033 -4.2637 H 1 noname 0.0443 74 H29 9.0360 -5.1004 -2.6558 H 1 noname 0.0443 75 H30 11.4678 -3.2603 -4.6076 H 1 noname 0.0443 76 H31 11.2348 -4.5023 -3.3627 H 1 noname 0.0443 77 H32 10.7718 -6.1821 -5.0845 H 1 noname 0.0443 78 H33 10.6558 -4.9162 -6.3205 H 1 noname 0.0443 79 H34 14.3855 -6.0861 -4.8094 H 1 noname 0.0394 80 H35 13.2785 -5.2921 -3.6834 H 1 noname 0.0394 81 H36 12.9006 -6.9180 -4.2974 H 1 noname 0.0394 82 H37 13.8816 -6.2551 -7.1123 H 1 noname 0.0394 83 H38 12.4126 -7.1800 -6.7293 H 1 noname 0.0394 84 H39 12.3156 -5.7231 -7.7432 H 1 noname 0.0394 @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 46 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 47 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 48 1 22 12 17 1 23 12 49 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 50 1 28 15 51 1 29 16 21 1 30 16 52 1 31 17 53 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 54 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 55 1 44 26 30 1 45 26 56 1 46 26 57 1 47 27 31 1 48 27 32 1 49 28 58 1 50 30 33 1 51 30 34 1 52 31 35 1 53 31 59 1 54 31 60 1 55 32 36 1 56 32 61 1 57 32 62 1 58 33 37 1 59 33 63 1 60 33 64 1 61 34 38 1 62 34 65 1 63 34 66 1 64 35 39 1 65 35 67 1 66 35 68 1 67 36 39 1 68 36 69 1 69 36 70 1 70 37 40 1 71 37 71 1 72 37 72 1 73 38 40 1 74 38 73 1 75 38 74 1 76 40 41 1 77 41 42 1 78 41 75 1 79 41 76 1 80 42 43 1 81 42 77 1 82 42 78 1 83 43 44 1 84 43 45 1 85 44 79 1 86 44 80 1 87 44 81 1 88 45 82 1 89 45 83 1 90 45 84 1 @SUBSTRUCTURE 1 noname 1