@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445231 37 40 1 SMALL USER_CHARGES @ATOM 1 O1 5.6790 0.6105 -2.9677 O.3 1 noname -0.2858 2 C1 5.7649 -0.4873 -2.1847 C.2 1 noname 0.0009 3 C2 6.8848 -0.6693 -1.3597 C.2 1 noname -0.0276 4 C3 4.7409 -1.4473 -2.1897 C.2 1 noname -0.0276 5 C4 6.9798 -1.8082 -0.5417 C.2 1 noname -0.0362 6 C5 4.8389 -2.5852 -1.3707 C.2 1 noname -0.0362 7 C6 5.9588 -2.7901 -0.5286 C.2 1 noname -0.0519 8 C7 6.0568 -3.9460 0.3042 C.2 1 noname -0.0367 9 C8 5.5197 -5.1969 -0.0976 C.2 1 noname 0.0053 10 C9 6.6917 -3.8910 1.5712 C.2 1 noname -0.0179 11 N1 5.6037 -6.2948 0.6993 N.2 1 noname -0.2516 12 C10 6.7827 -5.0459 2.3662 C.2 1 noname -0.0020 13 C11 6.2146 -6.2278 1.9033 C.2 1 noname 0.0603 14 C12 7.3266 -5.3028 3.6302 C.2 1 noname -0.0151 15 N2 6.3796 -7.1797 2.8263 N.3 1 noname -0.0456 16 C13 8.0265 -4.4328 4.5092 C.2 1 noname -0.0511 17 C14 7.0346 -6.6507 3.8733 C.2 1 noname -0.1087 18 C15 7.9365 -4.6058 5.9102 C.2 1 noname -0.0331 19 C16 8.8484 -3.3908 4.0193 C.2 1 noname -0.0331 20 C17 8.6274 -3.7558 6.7912 C.2 1 noname -0.0269 21 C18 9.5384 -2.5388 4.8983 C.2 1 noname -0.0269 22 C19 9.4273 -2.7187 6.2863 C.2 1 noname 0.0036 23 O2 10.0913 -1.9057 7.1373 O.3 1 noname -0.2856 24 H1 4.8650 0.6615 -3.5116 H 1 noname 0.2181 25 H2 7.6338 0.0236 -1.3556 H 1 noname 0.0650 26 H3 3.9219 -1.3192 -2.7856 H 1 noname 0.0650 27 H4 7.8117 -1.9171 0.0392 H 1 noname 0.0630 28 H5 4.0718 -3.2591 -1.3866 H 1 noname 0.0630 29 H6 5.0627 -5.2959 -1.0045 H 1 noname 0.0846 30 H7 7.0656 -3.0090 1.9203 H 1 noname 0.0637 31 H8 6.0746 -8.0966 2.7523 H 1 noname 0.1537 32 H9 7.2935 -7.1697 4.7133 H 1 noname 0.0796 33 H10 7.3585 -5.3487 6.3042 H 1 noname 0.0630 34 H11 8.9704 -3.2527 3.0164 H 1 noname 0.0630 35 H12 8.5473 -3.8927 7.7992 H 1 noname 0.0650 36 H13 10.1263 -1.7928 4.5254 H 1 noname 0.0650 37 H14 10.6352 -1.2157 6.7023 H 1 noname 0.2181 @BOND 1 1 2 1 2 1 24 1 3 2 3 2 4 2 4 1 5 3 5 1 6 3 25 1 7 4 6 2 8 4 26 1 9 5 7 2 10 5 27 1 11 6 7 1 12 6 28 1 13 7 8 1 14 8 9 2 15 8 10 1 16 9 11 1 17 9 29 1 18 10 12 2 19 10 30 1 20 11 13 2 21 12 14 1 22 12 13 1 23 13 15 1 24 14 16 1 25 14 17 2 26 15 17 1 27 15 31 1 28 16 18 2 29 16 19 1 30 17 32 1 31 18 20 1 32 18 33 1 33 19 21 2 34 19 34 1 35 20 22 2 36 20 35 1 37 21 22 1 38 21 36 1 39 22 23 1 40 23 37 1 @SUBSTRUCTURE 1 noname 1