@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445126 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 20.4010 -3.9516 -5.5353 O.2 1 noname -0.2649 2 C1 21.1129 -2.9855 -5.1752 C.2 1 noname 0.1155 3 N1 21.2848 -2.6995 -3.8542 N.3 1 noname -0.1230 4 C2 21.7028 -2.1355 -6.1412 C.2 1 noname 0.0343 5 C3 20.9618 -3.4375 -2.7482 C.2 1 noname 0.0024 6 N2 22.6078 -1.2075 -5.7191 N.2 1 noname -0.1949 7 C4 21.4238 -2.2055 -7.5271 C.2 1 noname 0.0448 8 C5 21.0488 -2.8204 -1.4692 C.2 1 noname 0.0093 9 C6 20.6698 -4.8194 -2.8032 C.2 1 noname 0.0183 10 C7 23.2647 -0.3265 -6.5251 C.2 1 noname 0.0023 11 N3 20.5618 -3.0914 -8.0591 N.3 1 noname -0.1358 12 C8 22.0567 -1.3005 -8.3941 C.2 1 noname -0.0298 13 N4 21.1687 -1.4534 -1.3022 N.3 1 noname -0.1235 14 C9 20.9408 -3.6313 -0.3172 C.2 1 noname -0.0263 15 N5 20.5407 -5.5443 -1.6682 N.2 1 noname -0.2816 16 C10 24.2196 0.5764 -5.9921 C.2 1 noname 0.0366 17 C11 22.9677 -0.3564 -7.9020 C.2 1 noname 0.0093 18 C12 21.8537 -0.8564 -0.1892 C.3 1 noname 0.0183 19 C13 20.5047 -0.5054 -2.1512 C.3 1 noname 0.0033 20 C14 20.6777 -5.0003 -0.4392 C.2 1 noname -0.0075 21 N6 24.7816 1.5254 -6.7880 N.2 1 noname -0.2214 22 C15 24.6246 0.5185 -4.6440 C.2 1 noname -0.0149 23 C16 22.9336 0.1135 -0.7021 C.3 1 noname 0.0173 24 C17 21.5116 0.4776 -2.7601 C.3 1 noname -0.0385 25 C18 25.6915 2.4175 -6.3320 C.2 1 noname 0.0875 26 C19 25.5655 1.4505 -4.1870 C.2 1 noname 0.0141 27 N7 23.9705 -0.6403 -1.4101 N.3 1 noname -0.3265 28 C20 22.3156 1.1616 -1.6431 C.3 1 noname -0.0355 29 N8 26.0735 2.3735 -5.0360 N.2 1 noname -0.2389 30 N9 26.2064 3.3345 -7.1560 N.3 1 noname -0.0796 31 H1 21.6888 -1.8375 -3.6742 H 1 noname 0.1376 32 H2 20.6017 -5.3093 -3.6931 H 1 noname 0.0856 33 H3 20.3958 -3.0984 -9.0140 H 1 noname 0.1243 34 H4 20.1047 -3.7274 -7.4850 H 1 noname 0.1243 35 H5 21.8567 -1.3274 -9.3950 H 1 noname 0.0640 36 H6 20.9907 -3.2243 0.6157 H 1 noname 0.0656 37 H7 23.4236 0.2865 -8.5519 H 1 noname 0.0646 38 H8 22.3546 -1.5893 0.4427 H 1 noname 0.0450 39 H9 21.1377 -0.3043 0.4217 H 1 noname 0.0450 40 H10 19.8027 0.0646 -1.5412 H 1 noname 0.0434 41 H11 19.9247 -0.9703 -2.9471 H 1 noname 0.0434 42 H12 20.5737 -5.5812 0.3928 H 1 noname 0.0839 43 H13 24.2626 -0.1904 -4.0080 H 1 noname 0.0662 44 H14 23.3906 0.6236 0.1468 H 1 noname 0.0475 45 H15 20.9816 1.2326 -3.3411 H 1 noname 0.0280 46 H16 22.1846 -0.0643 -3.4161 H 1 noname 0.0280 47 H17 25.8715 1.4305 -3.2140 H 1 noname 0.0841 48 H18 24.3425 -1.3232 -0.7471 H 1 noname 0.1187 49 H19 23.4885 -1.1722 -2.1370 H 1 noname 0.1187 50 H20 21.6506 1.8066 -1.0681 H 1 noname 0.0283 51 H21 23.1056 1.7726 -2.0830 H 1 noname 0.0283 52 H22 26.8554 3.9725 -6.8219 H 1 noname 0.1273 53 H23 25.9284 3.3605 -8.0839 H 1 noname 0.1273 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 12 2 13 8 13 1 14 8 14 1 15 9 15 2 16 9 32 1 17 10 16 1 18 10 17 2 19 11 33 1 20 11 34 1 21 12 17 1 22 12 35 1 23 13 18 1 24 13 19 1 25 14 20 2 26 14 36 1 27 15 20 1 28 16 21 2 29 16 22 1 30 17 37 1 31 18 23 1 32 18 38 1 33 18 39 1 34 19 24 1 35 19 40 1 36 19 41 1 37 20 42 1 38 21 25 1 39 22 26 2 40 22 43 1 41 23 27 1 42 23 28 1 43 23 44 1 44 24 28 1 45 24 45 1 46 24 46 1 47 25 29 2 48 25 30 1 49 26 29 1 50 26 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 30 52 1 56 30 53 1 @SUBSTRUCTURE 1 noname 1