@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446238 45 49 1 SMALL USER_CHARGES @ATOM 1 O1 11.4548 -7.2147 -1.4049 O.3 1 noname -0.3786 2 C1 10.8878 -7.2427 -2.7128 C.3 1 noname 0.0599 3 C2 10.6278 -7.7457 -0.3719 C.3 1 noname 0.0599 4 C3 10.4718 -8.6806 -3.0597 C.3 1 noname 0.0282 5 C4 10.2148 -9.1815 -0.7308 C.3 1 noname 0.0282 6 N1 9.6077 -9.1885 -2.0307 N.3 1 noname -0.0760 7 C5 8.3298 -9.6184 -2.3157 C.2 1 noname 0.0951 8 N2 7.8927 -9.5324 -3.6036 N.2 1 noname -0.2144 9 C6 7.4047 -10.1484 -1.3907 C.2 1 noname 0.0312 10 C7 6.6627 -9.9093 -4.0525 C.2 1 noname 0.0835 11 O2 7.4867 -10.3813 -0.0547 O.3 1 noname -0.3453 12 C8 6.1477 -10.5333 -1.8546 C.2 1 noname 0.0991 13 N3 5.7847 -10.4183 -3.1485 N.2 1 noname -0.2244 14 C9 6.3097 -9.7713 -5.4184 C.2 1 noname -0.0120 15 C10 6.2967 -10.9052 0.3293 C.2 1 noname 0.1153 16 C11 5.4437 -11.0123 -0.7646 C.2 1 noname 0.0961 17 C12 5.0427 -10.1882 -5.8863 C.2 1 noname -0.0025 18 C13 7.2136 -9.2103 -6.3493 C.2 1 noname -0.0381 19 N4 5.8907 -11.3012 1.5603 N.2 1 noname -0.1953 20 C14 4.1497 -11.5302 -0.6156 C.2 1 noname 0.0040 21 C15 4.6896 -10.0492 -7.2382 C.2 1 noname 0.0084 22 C16 6.8706 -9.0652 -7.7082 C.2 1 noname -0.0374 23 C17 4.6417 -11.8111 1.7533 C.2 1 noname 0.0141 24 C18 3.7457 -11.9361 0.6713 C.2 1 noname -0.0165 25 O3 3.4717 -10.4551 -7.6581 O.3 1 noname -0.2851 26 C19 5.6015 -9.4892 -8.1471 C.2 1 noname -0.0208 27 C20 7.8375 -8.4752 -8.6451 C.3 1 noname 0.0008 28 H1 11.6247 -6.8906 -3.4357 H 1 noname 0.0580 29 H2 10.0128 -6.5916 -2.7478 H 1 noname 0.0580 30 H3 11.1807 -7.7476 0.5680 H 1 noname 0.0580 31 H4 9.7368 -7.1256 -0.2609 H 1 noname 0.0580 32 H5 10.0157 -8.6725 -4.0497 H 1 noname 0.0459 33 H6 11.3677 -9.3015 -3.1077 H 1 noname 0.0459 34 H7 9.5757 -9.5495 0.0631 H 1 noname 0.0459 35 H8 11.1087 -9.8055 -0.7558 H 1 noname 0.0459 36 H9 4.3637 -10.5992 -5.2433 H 1 noname 0.0657 37 H10 8.1375 -8.8983 -6.0423 H 1 noname 0.0633 38 H11 3.5197 -11.6101 -1.4135 H 1 noname 0.0631 39 H12 4.3546 -12.1040 2.6873 H 1 noname 0.0840 40 H13 2.8116 -12.3190 0.8193 H 1 noname 0.0639 41 H14 3.3016 -10.3181 -8.6130 H 1 noname 0.2181 42 H15 5.3405 -9.3891 -9.1281 H 1 noname 0.0652 43 H16 7.4285 -8.4252 -9.6560 H 1 noname 0.0279 44 H17 8.0915 -7.4642 -8.3201 H 1 noname 0.0279 45 H18 8.7444 -9.0812 -8.6651 H 1 noname 0.0279 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 28 1 5 2 29 1 6 3 5 1 7 3 30 1 8 3 31 1 9 4 6 1 10 4 32 1 11 4 33 1 12 5 6 1 13 5 34 1 14 5 35 1 15 6 7 1 16 7 8 2 17 7 9 1 18 8 10 1 19 9 11 1 20 9 12 2 21 10 13 2 22 10 14 1 23 11 15 1 24 12 16 1 25 12 13 1 26 14 17 2 27 14 18 1 28 15 19 1 29 15 16 2 30 16 20 1 31 17 21 1 32 17 36 1 33 18 22 2 34 18 37 1 35 19 23 2 36 20 24 2 37 20 38 1 38 21 25 1 39 21 26 2 40 22 27 1 41 22 26 1 42 23 24 1 43 23 39 1 44 24 40 1 45 25 41 1 46 26 42 1 47 27 43 1 48 27 44 1 49 27 45 1 @SUBSTRUCTURE 1 noname 1