@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444071 74 77 1 SMALL USER_CHARGES @ATOM 1 O1 34.5858 -22.5402 3.6124 O.2 1 noname -0.2749 2 C1 34.0938 -21.7142 4.4154 C.2 1 noname 0.1313 3 N1 32.7668 -21.4321 4.4524 N.3 1 noname -0.1319 4 C2 34.9968 -21.0141 5.3424 C.3 1 noname 0.0354 5 C3 31.7918 -21.9931 3.6895 C.2 1 noname 0.0103 6 C4 34.9397 -19.4881 5.1385 C.3 1 noname -0.0292 7 C5 34.6477 -21.3441 6.8064 C.3 1 noname -0.0292 8 C6 30.6948 -21.2020 3.3195 C.2 1 noname 0.0238 9 C7 31.7807 -23.3430 3.2915 C.2 1 noname -0.0133 10 C8 35.8736 -18.7931 6.1395 C.3 1 noname -0.0014 11 C9 35.5936 -20.5861 7.7504 C.3 1 noname -0.0014 12 N2 29.6868 -21.7450 2.5936 N.2 1 noname -0.2350 13 C10 30.7157 -23.8639 2.5396 C.2 1 noname -0.0069 14 N3 35.4816 -19.1321 7.5225 N.3 1 noname -0.3062 15 C11 29.6248 -23.0379 2.1747 C.2 1 noname 0.0162 16 C12 36.3455 -18.4130 8.4745 C.3 1 noname -0.0133 17 C13 28.4907 -23.4958 1.4248 C.2 1 noname -0.0152 18 C14 27.4107 -22.6568 1.0368 C.2 1 noname 0.0568 19 C15 28.3587 -24.8467 1.0218 C.2 1 noname 0.0275 20 N4 26.3577 -23.1658 0.3529 N.2 1 noname -0.2437 21 N5 27.3697 -21.3278 1.3059 N.3 1 noname -0.0978 22 N6 27.2787 -25.2917 0.3399 N.2 1 noname -0.2671 23 C16 26.2687 -24.4657 0.0040 C.2 1 noname 0.0845 24 C17 26.3057 -20.4618 0.9289 C.3 1 noname 0.0129 25 N7 25.2007 -24.9476 -0.6579 N.3 1 noname -0.0693 26 C18 26.7626 -19.0128 1.1689 C.3 1 noname -0.0349 27 C19 25.0287 -20.7448 1.7479 C.3 1 noname -0.0349 28 C20 24.0887 -24.1396 -1.0088 C.3 1 noname 0.0029 29 C21 25.6496 -18.0258 0.7860 C.3 1 noname -0.0255 30 C22 23.9147 -19.7588 1.3650 C.3 1 noname -0.0255 31 C23 23.0397 -24.9916 -1.7397 C.3 1 noname -0.0404 32 C24 24.3766 -18.3128 1.5970 C.3 1 noname 0.0542 33 C25 21.8276 -24.1546 -2.1847 C.3 1 noname -0.0549 34 O2 23.3506 -17.4177 1.1931 O.3 1 noname -0.3930 35 C26 20.9946 -23.6645 -0.9907 C.3 1 noname -0.0653 36 H1 32.4918 -20.7351 5.0674 H 1 noname 0.1371 37 H2 36.0187 -21.3471 5.1514 H 1 noname 0.0398 38 H3 33.9227 -19.1241 5.2955 H 1 noname 0.0287 39 H4 35.2556 -19.2381 4.1245 H 1 noname 0.0287 40 H5 33.6207 -21.0471 7.0254 H 1 noname 0.0287 41 H6 34.7557 -22.4160 6.9804 H 1 noname 0.0287 42 H7 30.6498 -20.2190 3.5936 H 1 noname 0.0856 43 H8 32.5477 -23.9619 3.5566 H 1 noname 0.0640 44 H9 36.9036 -19.1031 5.9505 H 1 noname 0.0430 45 H10 35.7966 -17.7151 5.9935 H 1 noname 0.0430 46 H11 35.3116 -20.8170 8.7784 H 1 noname 0.0430 47 H12 36.6185 -20.9200 7.5815 H 1 noname 0.0430 48 H13 30.7557 -24.8458 2.2717 H 1 noname 0.0646 49 H14 36.0395 -18.6480 9.4955 H 1 noname 0.0394 50 H15 37.3884 -18.7020 8.3375 H 1 noname 0.0394 51 H16 36.2475 -17.3380 8.3205 H 1 noname 0.0394 52 H17 29.0766 -25.5337 1.2459 H 1 noname 0.0848 53 H18 28.1256 -20.9278 1.7589 H 1 noname 0.1299 54 H19 26.0916 -20.5848 -0.1359 H 1 noname 0.0468 55 H20 25.1886 -25.8896 -0.8898 H 1 noname 0.1312 56 H21 27.0186 -18.8777 2.2210 H 1 noname 0.0283 57 H22 27.6435 -18.8068 0.5600 H 1 noname 0.0283 58 H23 25.2486 -20.6457 2.8120 H 1 noname 0.0283 59 H24 24.6756 -21.7567 1.5530 H 1 noname 0.0283 60 H25 24.4126 -23.3286 -1.6628 H 1 noname 0.0433 61 H26 23.6497 -23.7176 -0.1028 H 1 noname 0.0433 62 H27 25.9856 -17.0088 0.9900 H 1 noname 0.0293 63 H28 25.4316 -18.1208 -0.2778 H 1 noname 0.0293 64 H29 23.0337 -19.9597 1.9740 H 1 noname 0.0293 65 H30 23.6587 -19.8947 0.3131 H 1 noname 0.0293 66 H31 22.7006 -25.7945 -1.0837 H 1 noname 0.0279 67 H32 23.4996 -25.4315 -2.6247 H 1 noname 0.0279 68 H33 24.5816 -18.1637 2.6590 H 1 noname 0.0600 69 H34 21.1936 -24.7735 -2.8186 H 1 noname 0.0264 70 H35 22.1696 -23.2955 -2.7636 H 1 noname 0.0264 71 H36 22.5066 -17.5257 1.6791 H 1 noname 0.2104 72 H37 21.5665 -22.9475 -0.4026 H 1 noname 0.0230 73 H38 20.7155 -24.5114 -0.3626 H 1 noname 0.0230 74 H39 20.0896 -23.1805 -1.3596 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 36 1 6 4 6 1 7 4 7 1 8 4 37 1 9 5 8 2 10 5 9 1 11 6 10 1 12 6 38 1 13 6 39 1 14 7 11 1 15 7 40 1 16 7 41 1 17 8 12 1 18 8 42 1 19 9 13 2 20 9 43 1 21 10 14 1 22 10 44 1 23 10 45 1 24 11 14 1 25 11 46 1 26 11 47 1 27 12 15 2 28 13 15 1 29 13 48 1 30 14 16 1 31 15 17 1 32 16 49 1 33 16 50 1 34 16 51 1 35 17 18 2 36 17 19 1 37 18 20 1 38 18 21 1 39 19 22 2 40 19 52 1 41 20 23 2 42 21 24 1 43 21 53 1 44 22 23 1 45 23 25 1 46 24 26 1 47 24 27 1 48 24 54 1 49 25 28 1 50 25 55 1 51 26 29 1 52 26 56 1 53 26 57 1 54 27 30 1 55 27 58 1 56 27 59 1 57 28 31 1 58 28 60 1 59 28 61 1 60 29 32 1 61 29 62 1 62 29 63 1 63 30 32 1 64 30 64 1 65 30 65 1 66 31 33 1 67 31 66 1 68 31 67 1 69 32 34 1 70 32 68 1 71 33 35 1 72 33 69 1 73 33 70 1 74 34 71 1 75 35 72 1 76 35 73 1 77 35 74 1 @SUBSTRUCTURE 1 noname 1