@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444072 74 77 1 SMALL USER_CHARGES @ATOM 1 O1 33.2016 -20.8926 4.9693 O.2 1 noname -0.2943 2 C1 33.1136 -22.1386 4.8703 C.2 1 noname 0.0205 3 N1 34.0486 -22.9096 5.4764 N.3 1 noname -0.0743 4 C2 32.0475 -22.7176 4.1414 C.2 1 noname 0.0195 5 C3 35.1375 -22.4036 6.2385 C.3 1 noname 0.0168 6 C4 31.0724 -21.9145 3.5194 C.2 1 noname 0.0410 7 C5 31.9044 -24.1136 4.0024 C.2 1 noname 0.0044 8 C6 35.0435 -22.9475 7.6725 C.3 1 noname -0.0244 9 C7 36.4595 -22.8655 5.6055 C.3 1 noname -0.0244 10 N2 30.0563 -22.4905 2.8334 N.2 1 noname -0.2296 11 C8 30.8343 -24.6666 3.2804 C.2 1 noname -0.0004 12 C9 36.2695 -22.5015 8.4816 C.3 1 noname -0.0006 13 C10 37.6415 -22.4255 6.4826 C.3 1 noname -0.0006 14 C11 29.8703 -23.8275 2.6734 C.2 1 noname 0.0319 15 N3 37.5075 -22.9874 7.8417 N.3 1 noname -0.3061 16 C12 28.7462 -24.3105 1.9235 C.2 1 noname -0.0150 17 C13 38.6715 -22.5974 8.6557 C.3 1 noname -0.0133 18 C14 27.7851 -23.4604 1.3115 C.2 1 noname 0.0583 19 C15 28.5121 -25.6945 1.7395 C.2 1 noname 0.0291 20 N4 26.7460 -23.9904 0.6225 N.2 1 noname -0.2435 21 N5 27.8351 -22.1053 1.3776 N.3 1 noname -0.0977 22 N6 27.4540 -26.1564 1.0345 N.2 1 noname -0.2669 23 C16 26.5650 -25.3174 0.4716 C.2 1 noname 0.0859 24 C17 26.8860 -21.2352 0.7716 C.3 1 noname 0.0129 25 N7 25.5259 -25.8094 -0.2273 N.3 1 noname -0.0691 26 C18 27.0179 -21.2342 -0.7653 C.3 1 noname -0.0349 27 C19 27.1279 -19.8121 1.3056 C.3 1 noname -0.0349 28 C20 24.5658 -24.9713 -0.8523 C.3 1 noname 0.0029 29 C21 26.0178 -20.2512 -1.3913 C.3 1 noname -0.0255 30 C22 26.1269 -18.8250 0.6847 C.3 1 noname -0.0255 31 C23 23.5147 -25.8293 -1.5703 C.3 1 noname -0.0404 32 C24 26.2468 -18.8331 -0.8462 C.3 1 noname 0.0542 33 C25 22.5367 -24.9692 -2.3883 C.3 1 noname -0.0549 34 O2 25.2757 -17.9560 -1.4002 O.3 1 noname -0.3930 35 C26 21.6856 -24.0561 -1.4952 C.3 1 noname -0.0653 36 H1 33.9715 -23.8716 5.3914 H 1 noname 0.1316 37 H2 35.1325 -21.3125 6.2785 H 1 noname 0.0470 38 H3 31.1173 -20.8964 3.5794 H 1 noname 0.0847 39 H4 32.5804 -24.7476 4.4295 H 1 noname 0.0632 40 H5 35.0054 -24.0375 7.6526 H 1 noname 0.0295 41 H6 34.1384 -22.5665 8.1476 H 1 noname 0.0295 42 H7 36.4665 -23.9525 5.5145 H 1 noname 0.0295 43 H8 36.5615 -22.4225 4.6145 H 1 noname 0.0295 44 H9 30.7793 -25.6816 3.2115 H 1 noname 0.0645 45 H10 36.2804 -21.4114 8.5497 H 1 noname 0.0431 46 H11 36.1904 -22.9174 9.4867 H 1 noname 0.0431 47 H12 38.5635 -22.7894 6.0266 H 1 noname 0.0431 48 H13 37.6735 -21.3354 6.5246 H 1 noname 0.0431 49 H14 39.5855 -22.9754 8.1947 H 1 noname 0.0394 50 H15 38.7344 -21.5103 8.7358 H 1 noname 0.0394 51 H16 38.5825 -23.0253 9.6548 H 1 noname 0.0394 52 H17 29.1401 -26.3905 2.1366 H 1 noname 0.0848 53 H18 28.5461 -21.6963 1.8896 H 1 noname 0.1299 54 H19 25.8749 -21.5412 1.0506 H 1 noname 0.0468 55 H20 25.4358 -26.7714 -0.3073 H 1 noname 0.1312 56 H21 28.0329 -20.9442 -1.0433 H 1 noname 0.0283 57 H22 26.8169 -22.2302 -1.1593 H 1 noname 0.0283 58 H23 28.1439 -19.4971 1.0627 H 1 noname 0.0283 59 H24 27.0049 -19.8071 2.3897 H 1 noname 0.0283 60 H25 25.0618 -24.3242 -1.5793 H 1 noname 0.0433 61 H26 24.0777 -24.3542 -0.0962 H 1 noname 0.0433 62 H27 26.1488 -20.2451 -2.4743 H 1 noname 0.0293 63 H28 25.0018 -20.5721 -1.1583 H 1 noname 0.0293 64 H29 26.3348 -17.8219 1.0587 H 1 noname 0.0293 65 H30 25.1138 -19.1090 0.9727 H 1 noname 0.0293 66 H31 22.9587 -26.4133 -0.8362 H 1 noname 0.0279 67 H32 24.0227 -26.5133 -2.2512 H 1 noname 0.0279 68 H33 27.2418 -18.4900 -1.1342 H 1 noname 0.0600 69 H34 21.8716 -25.6312 -2.9432 H 1 noname 0.0264 70 H35 23.0956 -24.3581 -3.0993 H 1 noname 0.0264 71 H36 25.3616 -17.0239 -1.1102 H 1 noname 0.2104 72 H37 22.3166 -23.3071 -1.0151 H 1 noname 0.0230 73 H38 21.1815 -24.6501 -0.7321 H 1 noname 0.0230 74 H39 20.9385 -23.5501 -2.1062 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 2 7 4 7 1 8 5 8 1 9 5 9 1 10 5 37 1 11 6 10 1 12 6 38 1 13 7 11 2 14 7 39 1 15 8 12 1 16 8 40 1 17 8 41 1 18 9 13 1 19 9 42 1 20 9 43 1 21 10 14 2 22 11 14 1 23 11 44 1 24 12 15 1 25 12 45 1 26 12 46 1 27 13 15 1 28 13 47 1 29 13 48 1 30 14 16 1 31 15 17 1 32 16 18 2 33 16 19 1 34 17 49 1 35 17 50 1 36 17 51 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