@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440364 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 39.4142 -13.4301 0.2621 O.2 1 noname -0.2533 2 C1 40.0572 -12.4960 0.7891 C.2 1 noname 0.1241 3 N1 41.0891 -11.9789 0.0762 N.3 1 noname -0.1317 4 N2 39.7762 -12.0199 2.0312 N.3 1 noname -0.1121 5 C2 41.9061 -10.9979 0.5322 C.2 1 noname -0.0465 6 C3 38.8241 -12.4279 2.9093 C.2 1 noname -0.0192 7 C4 41.4160 -9.7079 0.8143 C.2 1 noname -0.0328 8 C5 43.2631 -11.2839 0.7633 C.2 1 noname -0.0328 9 N3 38.6221 -11.8878 4.1363 N.3 1 noname 0.0058 10 C6 37.8671 -13.4208 2.7443 C.2 1 noname 0.0291 11 C7 42.2630 -8.7338 1.3673 C.2 1 noname -0.0463 12 C8 44.1080 -10.3058 1.3153 C.2 1 noname -0.0463 13 N4 37.6010 -12.4668 4.7014 N.2 1 noname -0.3044 14 C9 39.3230 -10.8747 4.7424 C.2 1 noname -0.0222 15 C10 37.1000 -13.4198 3.8984 C.2 1 noname 0.0308 16 C11 43.6179 -9.0228 1.6473 C.2 1 noname -0.0204 17 C12 38.6530 -9.9907 5.6185 C.2 1 noname -0.0466 18 C13 40.7090 -10.6807 4.5415 C.2 1 noname -0.0466 19 C14 35.9439 -14.2978 4.1954 C.3 1 noname 0.0585 20 N5 44.4229 -8.0767 2.2244 N.3 1 noname -0.0323 21 C15 39.3329 -8.9306 6.2415 C.2 1 noname -0.0625 22 C16 41.3920 -9.6186 5.1575 C.2 1 noname -0.0625 23 C17 36.3799 -15.7777 4.1815 C.3 1 noname -0.0545 24 C18 35.3569 -13.9817 5.5875 C.3 1 noname -0.0545 25 C19 34.8319 -14.0927 3.1445 C.3 1 noname -0.0545 26 C20 45.3069 -8.2337 3.2334 C.2 1 noname -0.0600 27 C21 44.4469 -6.7657 1.9004 C.2 1 noname -0.0524 28 C22 40.7069 -8.7326 6.0085 C.2 1 noname -0.0776 29 C23 45.8559 -6.9846 3.4965 C.2 1 noname 0.0033 30 C24 45.6189 -9.4557 3.9875 C.3 1 noname 0.0190 31 N6 45.3168 -6.0856 2.6635 N.2 1 noname -0.2437 32 C25 41.4038 -7.6105 6.6576 C.3 1 noname -0.0059 33 H1 41.2881 -12.3799 -0.7837 H 1 noname 0.1385 34 H2 40.3351 -11.2899 2.3303 H 1 noname 0.1398 35 H3 40.4350 -9.4838 0.6413 H 1 noname 0.0640 36 H4 43.6350 -12.2108 0.5513 H 1 noname 0.0640 37 H5 37.7350 -14.0238 1.9334 H 1 noname 0.0674 38 H6 41.8799 -7.8148 1.5903 H 1 noname 0.0643 39 H7 45.0880 -10.5348 1.4714 H 1 noname 0.0643 40 H8 37.6539 -10.1106 5.7945 H 1 noname 0.0643 41 H9 41.2390 -11.3207 3.9505 H 1 noname 0.0643 42 H10 38.8239 -8.3006 6.8626 H 1 noname 0.0626 43 H11 42.3900 -9.4946 4.9855 H 1 noname 0.0626 44 H12 37.1629 -15.9447 4.9235 H 1 noname 0.0240 45 H13 36.7569 -16.0547 3.1965 H 1 noname 0.0240 46 H14 35.5269 -16.4147 4.4215 H 1 noname 0.0240 47 H15 35.0158 -12.9457 5.6245 H 1 noname 0.0240 48 H16 36.1139 -14.1347 6.3586 H 1 noname 0.0240 49 H17 34.5109 -14.6377 5.7905 H 1 noname 0.0240 50 H18 33.9778 -14.7267 3.3835 H 1 noname 0.0240 51 H19 34.5068 -13.0506 3.1415 H 1 noname 0.0240 52 H20 35.1948 -14.3557 2.1505 H 1 noname 0.0240 53 H21 43.8808 -6.3347 1.1685 H 1 noname 0.1019 54 H22 46.5508 -6.7816 4.2145 H 1 noname 0.0856 55 H23 46.2618 -9.2256 4.8385 H 1 noname 0.0293 56 H24 44.6948 -9.9026 4.3555 H 1 noname 0.0293 57 H25 46.1348 -10.1676 3.3455 H 1 noname 0.0293 58 H26 42.4568 -7.5834 6.3736 H 1 noname 0.0279 59 H27 40.9378 -6.6705 6.3586 H 1 noname 0.0279 60 H28 41.3348 -7.7145 7.7406 H 1 noname 0.0279 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 33 1 6 4 6 1 7 4 34 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 10 2 12 7 11 1 13 7 35 1 14 8 12 2 15 8 36 1 16 9 13 1 17 9 14 1 18 10 15 1 19 10 37 1 20 11 16 2 21 11 38 1 22 12 16 1 23 12 39 1 24 13 15 2 25 14 17 2 26 14 18 1 27 15 19 1 28 16 20 1 29 17 21 1 30 17 40 1 31 18 22 2 32 18 41 1 33 19 23 1 34 19 24 1 35 19 25 1 36 20 26 1 37 20 27 1 38 21 28 2 39 21 42 1 40 22 28 1 41 22 43 1 42 23 44 1 43 23 45 1 44 23 46 1 45 24 47 1 46 24 48 1 47 24 49 1 48 25 50 1 49 25 51 1 50 25 52 1 51 26 29 2 52 26 30 1 53 27 31 2 54 27 53 1 55 28 32 1 56 29 31 1 57 29 54 1 58 30 55 1 59 30 56 1 60 30 57 1 61 32 58 1 62 32 59 1 63 32 60 1 @SUBSTRUCTURE 1 noname 1