@MOLECULE 142987 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 1.4925 -0.0922 -0.1625 O.3 1 noname -0.3534 2 C1 1.9505 1.1911 -0.1237 C.2 1 noname 0.1319 3 C2 0.1543 -0.0423 -0.0088 C.2 1 noname 0.0331 4 N1 0.9327 2.0555 0.0499 N.2 1 noname -0.2002 5 N2 3.2377 1.5441 -0.2421 N.3 1 noname -0.0643 6 C3 -0.1782 1.3142 0.1226 C.2 1 noname 0.0475 7 C4 -0.7905 -1.1010 0.0263 C.2 1 noname 0.0063 8 C5 -1.5170 1.7102 0.3012 C.2 1 noname 0.0236 9 C6 -2.1413 -0.6927 0.2063 C.2 1 noname -0.0132 10 C7 -2.5306 0.6873 0.3472 C.2 1 noname -0.0095 11 C8 -3.9407 1.0117 0.5168 C.2 1 noname 0.0234 12 N3 -4.9134 0.0523 0.3183 N.2 1 noname -0.2262 13 C9 -4.3687 2.3389 0.8482 C.2 1 noname -0.0039 14 C10 -6.2534 0.3105 0.3837 C.2 1 noname 0.0248 15 C11 -5.7411 2.6486 0.9742 C.2 1 noname -0.0026 16 C12 -6.6892 1.6260 0.7389 C.2 1 noname -0.0056 17 C13 -7.2299 -0.6273 -0.0349 C.2 1 noname -0.0044 18 N4 -8.0298 1.9060 0.7776 N.2 1 noname -0.2393 19 C14 -8.6105 -0.2559 -0.1946 C.2 1 noname 0.0154 20 C15 -8.9759 1.0241 0.3272 C.2 1 noname -0.0033 21 N5 -9.5173 -0.9944 -0.9983 N.3 1 noname -0.1218 22 C16 -9.1292 -1.5600 -2.2919 C.3 1 noname 0.0183 23 C17 -10.9080 -1.2056 -0.6582 C.3 1 noname 0.0158 24 C18 -9.9323 -0.9318 -3.4786 C.3 1 noname 0.0172 25 C19 -11.8415 -0.5041 -1.6859 C.3 1 noname 0.0087 26 N6 -11.2266 -0.2922 -3.0453 N.3 1 noname -0.3116 27 C20 -9.0628 0.1073 -4.1894 C.3 1 noname -0.0485 28 H1 3.9542 0.8337 -0.2867 H 1 noname 0.1278 29 H2 3.4915 2.5207 -0.2867 H 1 noname 0.1278 30 H3 -0.5009 -2.1467 -0.0771 H 1 noname 0.0651 31 H4 -1.7596 2.7683 0.4000 H 1 noname 0.0653 32 H5 -2.9077 -1.4671 0.2376 H 1 noname 0.0630 33 H6 -3.6353 3.1293 1.0078 H 1 noname 0.0646 34 H7 -6.0614 3.6542 1.2468 H 1 noname 0.0646 35 H8 -6.9140 -1.6507 -0.2372 H 1 noname 0.0663 36 H9 -10.0174 1.3403 0.3839 H 1 noname 0.0856 37 H10 -8.0843 -1.2772 -2.4200 H 1 noname 0.0450 38 H11 -9.4056 -2.6127 -2.2326 H 1 noname 0.0450 39 H12 -11.0637 -2.2807 -0.7475 H 1 noname 0.0447 40 H13 -11.0444 -0.7133 0.3048 H 1 noname 0.0447 41 H14 -10.2187 -1.7270 -4.1669 H 1 noname 0.0475 42 H15 -12.6762 -1.1842 -1.8552 H 1 noname 0.0441 43 H16 -12.0250 0.4981 -1.2984 H 1 noname 0.0441 44 H17 -11.7066 0.3093 -3.6994 H 1 noname 0.1225 45 H18 -8.5500 0.7202 -3.4482 H 1 noname 0.0247 46 H19 -8.3270 -0.4002 -4.8132 H 1 noname 0.0247 47 H20 -9.6921 0.7421 -4.8132 H 1 noname 0.0247 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 2 19 15 16 1 20 16 18 2 21 17 19 1 22 18 20 1 23 19 21 1 24 19 20 2 25 21 22 1 26 21 23 1 27 24 22 1 28 23 25 1 29 24 26 1 30 24 27 1 31 25 26 1 32 5 28 1 33 5 29 1 34 7 30 1 35 8 31 1 36 9 32 1 37 13 33 1 38 15 34 1 39 17 35 1 40 20 36 1 41 22 37 1 42 22 38 1 43 23 39 1 44 23 40 1 45 24 41 1 46 25 42 1 47 25 43 1 48 26 44 1 49 27 45 1 50 27 46 1 51 27 47 1 @SUBSTRUCTURE 1 noname 1