@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439521 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 30.2074 -9.6754 2.3688 O.2 1 noname -0.2747 2 C1 30.9933 -9.6183 1.3969 C.2 1 noname 0.0382 3 N1 30.8993 -8.6963 0.4060 N.3 1 noname -0.1345 4 N2 31.9972 -10.5142 1.3099 N.3 1 noname -0.0587 5 C2 29.9963 -7.6863 0.2450 C.2 1 noname -0.0056 6 C3 32.2051 -11.5291 2.2799 C.3 1 noname 0.0011 7 C4 28.9333 -7.3763 1.1210 C.2 1 noname -0.0226 8 C5 30.1602 -6.8964 -0.9088 C.2 1 noname -0.0226 9 C6 33.4280 -12.3680 1.8930 C.3 1 noname -0.0521 10 C7 28.0613 -6.3093 0.8440 C.2 1 noname -0.0141 11 C8 29.2892 -5.8304 -1.1867 C.2 1 noname -0.0141 12 C9 28.2222 -5.5193 -0.3157 C.2 1 noname -0.0188 13 C10 27.3372 -4.4504 -0.5997 C.2 1 noname 0.0478 14 N3 27.4862 -3.7004 -1.7256 N.2 1 noname -0.2370 15 N4 26.3013 -4.1533 0.2252 N.2 1 noname -0.2184 16 C11 26.6762 -2.6704 -2.0955 C.2 1 noname 0.0468 17 C12 25.4853 -3.1163 -0.0566 C.2 1 noname 0.0933 18 N5 26.9021 -2.1374 -3.3434 N.3 1 noname -0.0879 19 C13 25.6542 -2.3194 -1.1835 C.2 1 noname 0.0262 20 N6 24.4643 -2.6613 0.6773 N.2 1 noname -0.1904 21 C14 25.8391 -1.6134 -4.1523 C.3 1 noname 0.0281 22 C15 28.2250 -2.2653 -3.8913 C.3 1 noname 0.0068 23 N7 24.7692 -1.3074 -1.0615 N.3 1 noname -0.0146 24 C16 24.0333 -1.5613 0.0394 C.2 1 noname -0.0252 25 C17 25.6731 -2.3923 -5.4672 C.3 1 noname 0.0599 26 C18 28.5250 -1.4663 -5.1722 C.3 1 noname -0.0163 27 C19 24.6752 -0.0835 -1.7834 C.3 1 noname -0.0556 28 O2 26.5080 -1.8693 -6.4951 O.3 1 noname -0.3799 29 C20 27.9080 -2.1083 -6.4211 C.3 1 noname 0.0480 30 H1 31.5702 -8.7683 -0.2888 H 1 noname 0.1384 31 H2 32.6021 -10.4642 0.5550 H 1 noname 0.1323 32 H3 32.3781 -11.0771 3.2579 H 1 noname 0.0430 33 H4 31.3292 -12.1770 2.3329 H 1 noname 0.0430 34 H5 28.7772 -7.9172 1.9690 H 1 noname 0.0639 35 H6 30.9211 -7.0973 -1.5587 H 1 noname 0.0639 36 H7 33.5800 -13.1489 2.6380 H 1 noname 0.0243 37 H8 33.2670 -12.8290 0.9181 H 1 noname 0.0243 38 H9 34.3139 -11.7330 1.8530 H 1 noname 0.0243 39 H10 27.3023 -6.1153 1.5000 H 1 noname 0.0630 40 H11 29.4412 -5.2833 -2.0356 H 1 noname 0.0630 41 H12 26.0151 -0.5614 -4.3763 H 1 noname 0.0459 42 H13 24.8801 -1.7083 -3.6473 H 1 noname 0.0459 43 H14 28.9369 -1.9103 -3.1413 H 1 noname 0.0436 44 H15 28.4380 -3.3192 -4.0823 H 1 noname 0.0436 45 H16 23.2853 -0.9593 0.3844 H 1 noname 0.1016 46 H17 24.6401 -2.2863 -5.8001 H 1 noname 0.0579 47 H18 25.8791 -3.4522 -5.3102 H 1 noname 0.0579 48 H19 29.6068 -1.4483 -5.3082 H 1 noname 0.0303 49 H20 28.1769 -0.4383 -5.0672 H 1 noname 0.0303 50 H21 24.5002 0.7434 -1.0934 H 1 noname 0.0436 51 H22 25.6031 0.1255 -2.3143 H 1 noname 0.0436 52 H23 23.8452 -0.1304 -2.4893 H 1 noname 0.0436 53 H24 28.3719 -1.6663 -7.3030 H 1 noname 0.0566 54 H25 28.1039 -3.1812 -6.4251 H 1 noname 0.0566 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 1 7 4 31 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 32 1 12 6 33 1 13 7 10 1 14 7 34 1 15 8 11 2 16 8 35 1 17 9 36 1 18 9 37 1 19 9 38 1 20 10 12 2 21 10 39 1 22 11 12 1 23 11 40 1 24 12 13 1 25 13 14 2 26 13 15 1 27 14 16 1 28 15 17 2 29 16 18 1 30 16 19 2 31 17 20 1 32 17 19 1 33 18 21 1 34 18 22 1 35 19 23 1 36 20 24 2 37 21 25 1 38 21 41 1 39 21 42 1 40 22 26 1 41 22 43 1 42 22 44 1 43 23 27 1 44 23 24 1 45 24 45 1 46 25 28 1 47 25 46 1 48 25 47 1 49 26 29 1 50 26 48 1 51 26 49 1 52 27 50 1 53 27 51 1 54 27 52 1 55 28 29 1 56 29 53 1 57 29 54 1 @SUBSTRUCTURE 1 noname 1