@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444251 63 65 1 SMALL USER_CHARGES @ATOM 1 O1 36.5907 -16.1116 2.6428 O.2 1 noname -0.2920 2 C1 36.4437 -17.3414 2.4609 C.2 1 noname 0.0228 3 N1 37.3956 -18.1683 2.9609 N.3 1 noname -0.0724 4 C2 35.3137 -17.8474 1.7670 C.2 1 noname 0.0004 5 C3 38.5485 -17.7173 3.6599 C.3 1 noname 0.0143 6 C4 34.2897 -17.0274 1.2350 C.2 1 noname 0.0740 7 C5 35.1547 -19.2343 1.5660 C.2 1 noname 0.0459 8 C6 39.2354 -18.9362 4.2999 C.3 1 noname -0.0373 9 C7 39.5354 -17.0073 2.7110 C.3 1 noname -0.0373 10 N2 33.2427 -17.5883 0.5831 N.2 1 noname -0.2378 11 N3 34.3097 -15.6774 1.3611 N.3 1 noname -0.0935 12 N4 34.0846 -19.7302 0.9031 N.2 1 noname -0.2610 13 C8 40.4973 -18.5062 5.0649 C.3 1 noname -0.0518 14 C9 40.7963 -16.5743 3.4730 C.3 1 noname -0.0518 15 C10 33.1247 -18.9222 0.4071 C.2 1 noname 0.0927 16 C11 33.3077 -14.8084 0.8491 C.3 1 noname 0.0129 17 C12 41.4752 -17.7892 4.1220 C.3 1 noname -0.0532 18 N5 32.0807 -19.4582 -0.2507 N.3 1 noname -0.0674 19 C13 33.3636 -14.7324 -0.6907 C.3 1 noname -0.0349 20 C14 33.5416 -13.4074 1.4421 C.3 1 noname -0.0349 21 C15 31.0417 -18.6712 -0.8126 C.3 1 noname 0.0029 22 C16 32.3156 -13.7404 -1.2186 C.3 1 noname -0.0255 23 C17 32.4926 -12.4154 0.9172 C.3 1 noname -0.0255 24 C18 30.0027 -19.5691 -1.5015 C.3 1 noname -0.0404 25 C19 32.5435 -12.3454 -0.6156 C.3 1 noname 0.0542 26 C20 29.2787 -20.4660 -0.4845 C.3 1 noname -0.0549 27 O2 31.5356 -11.4614 -1.0815 O.3 1 noname -0.3930 28 C21 28.2107 -21.3179 -1.1835 C.3 1 noname -0.0653 29 H1 37.2775 -19.1233 2.8569 H 1 noname 0.1316 30 H2 38.2504 -17.0313 4.4549 H 1 noname 0.0469 31 H3 35.8476 -19.8942 1.9170 H 1 noname 0.0849 32 H4 39.5113 -19.6531 3.5250 H 1 noname 0.0282 33 H5 38.5464 -19.4161 4.9969 H 1 noname 0.0282 34 H6 39.8163 -17.6842 1.9031 H 1 noname 0.0282 35 H7 39.0654 -16.1223 2.2831 H 1 noname 0.0282 36 H8 35.0416 -15.2774 1.8551 H 1 noname 0.1299 37 H9 40.2172 -17.8342 5.8779 H 1 noname 0.0267 38 H10 40.9822 -19.3881 5.4839 H 1 noname 0.0267 39 H11 40.5233 -15.8553 4.2470 H 1 noname 0.0267 40 H12 41.4912 -16.1013 2.7791 H 1 noname 0.0267 41 H13 32.3217 -15.1563 1.1632 H 1 noname 0.0468 42 H14 41.8021 -18.4811 3.3441 H 1 noname 0.0266 43 H15 42.3441 -17.4562 4.6890 H 1 noname 0.0266 44 H16 32.0416 -20.4220 -0.3466 H 1 noname 0.1312 45 H17 34.3565 -14.4093 -1.0046 H 1 noname 0.0283 46 H18 33.1596 -15.7133 -1.1196 H 1 noname 0.0283 47 H19 34.5385 -13.0554 1.1692 H 1 noname 0.0283 48 H20 33.4696 -13.4584 2.5291 H 1 noname 0.0283 49 H21 31.4616 -17.9891 -1.5535 H 1 noname 0.0433 50 H22 30.5517 -18.0881 -0.0306 H 1 noname 0.0433 51 H23 32.3936 -13.6803 -2.3045 H 1 noname 0.0293 52 H24 31.3176 -14.0923 -0.9525 H 1 noname 0.0293 53 H25 31.4996 -12.7374 1.2342 H 1 noname 0.0293 54 H26 32.6945 -11.4274 1.3312 H 1 noname 0.0293 55 H27 30.4986 -20.1890 -2.2494 H 1 noname 0.0279 56 H28 29.2697 -18.9331 -1.9994 H 1 noname 0.0279 57 H29 33.5184 -11.9703 -0.9295 H 1 noname 0.0600 58 H30 28.7987 -19.8430 0.2704 H 1 noname 0.0264 59 H31 29.9976 -21.1259 0.0014 H 1 noname 0.0264 60 H32 31.6185 -10.5424 -0.7494 H 1 noname 0.2104 61 H33 28.6806 -21.9628 -1.9264 H 1 noname 0.0230 62 H34 27.4847 -20.6689 -1.6734 H 1 noname 0.0230 63 H35 27.6996 -21.9348 -0.4444 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 9 1 10 5 30 1 11 6 10 1 12 6 11 1 13 7 12 2 14 7 31 1 15 8 13 1 16 8 32 1 17 8 33 1 18 9 14 1 19 9 34 1 20 9 35 1 21 10 15 2 22 11 16 1 23 11 36 1 24 12 15 1 25 13 17 1 26 13 37 1 27 13 38 1 28 14 17 1 29 14 39 1 30 14 40 1 31 15 18 1 32 16 19 1 33 16 20 1 34 16 41 1 35 17 42 1 36 17 43 1 37 18 21 1 38 18 44 1 39 19 22 1 40 19 45 1 41 19 46 1 42 20 23 1 43 20 47 1 44 20 48 1 45 21 24 1 46 21 49 1 47 21 50 1 48 22 25 1 49 22 51 1 50 22 52 1 51 23 25 1 52 23 53 1 53 23 54 1 54 24 26 1 55 24 55 1 56 24 56 1 57 25 27 1 58 25 57 1 59 26 28 1 60 26 58 1 61 26 59 1 62 27 60 1 63 28 61 1 64 28 62 1 65 28 63 1 @SUBSTRUCTURE 1 noname 1