@MOLECULE 50092780 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 2.3026 1.2028 -0.6289 O.2 1 noname -0.2693 2 C1 1.2605 1.8017 -0.2857 C.2 1 noname 0.1441 3 N1 0.7760 1.8465 1.0699 N.3 1 noname -0.1026 4 C2 0.3481 2.5779 -1.2761 C.3 1 noname 0.0788 5 C3 -0.4566 2.2987 1.4603 C.2 1 noname 0.0506 6 N2 -1.0377 2.5491 -0.8471 N.3 1 noname -0.0752 7 N3 -0.7946 2.2944 2.7774 N.2 1 noname -0.2161 8 C4 -1.3834 2.7399 0.4858 C.2 1 noname 0.0809 9 C5 -2.0104 2.0082 -1.7262 C.3 1 noname 0.0054 10 C6 -1.9917 2.7509 3.2365 C.2 1 noname 0.0097 11 N4 -2.5697 3.2173 0.9823 N.2 1 noname -0.2318 12 C7 -2.2100 2.6259 -3.1211 C.3 1 noname -0.0369 13 C8 -2.9399 3.2672 2.3201 C.2 1 noname 0.0401 14 C9 -3.4537 1.9126 -3.7198 C.3 1 noname -0.0358 15 C10 -4.2129 3.8310 2.7389 C.2 1 noname 0.0183 16 C11 -3.3291 1.9713 -5.2803 C.3 1 noname -0.0266 17 C12 -4.8161 2.4382 -3.1197 C.3 1 noname -0.0266 18 C13 -5.1045 4.3075 1.7325 C.2 1 noname 0.0340 19 C14 -4.6292 3.9774 4.1174 C.2 1 noname -0.0025 20 C15 -4.5491 2.5346 -6.0773 C.3 1 noname 0.0469 21 C16 -5.4381 3.6126 -3.9322 C.3 1 noname 0.0469 22 N5 -6.2621 4.9167 2.1163 N.2 1 noname -0.2096 23 C17 -5.8306 4.6194 4.5093 C.2 1 noname 0.0192 24 O2 -5.4932 3.4141 -5.3815 O.3 1 noname -0.3812 25 C18 -6.6206 5.1058 3.4274 C.2 1 noname 0.0461 26 C19 -7.7777 5.8743 3.6229 C.2 1 noname 0.1000 27 N6 -8.8937 5.7469 2.8934 N.2 1 noname -0.2601 28 N7 -7.8984 6.9279 4.4403 N.2 1 noname -0.1799 29 N8 -9.6886 6.7123 3.2278 N.3 1 noname 0.0010 30 C20 -9.1035 7.4586 4.1711 C.2 1 noname -0.0083 31 H1 1.3630 1.5270 1.8272 H 1 noname 0.1388 32 H2 0.6367 3.6283 -1.2365 H 1 noname 0.0531 33 H3 0.3633 2.0441 -2.2263 H 1 noname 0.0531 34 H4 -1.6469 0.9938 -1.8905 H 1 noname 0.0435 35 H5 -2.9413 2.1723 -1.1834 H 1 noname 0.0435 36 H6 -2.1856 2.7043 4.3081 H 1 noname 0.0863 37 H7 -2.4652 3.6761 -2.9798 H 1 noname 0.0282 38 H8 -1.3461 2.3516 -3.7265 H 1 noname 0.0282 39 H9 -3.4586 0.8626 -3.4273 H 1 noname 0.0305 40 H10 -2.5172 2.6722 -5.4746 H 1 noname 0.0293 41 H11 -3.2399 0.9324 -5.5978 H 1 noname 0.0293 42 H12 -5.5239 1.6137 -3.2051 H 1 noname 0.0293 43 H13 -4.5771 2.8520 -2.1400 H 1 noname 0.0293 44 H14 -4.9004 4.2056 0.6666 H 1 noname 0.0846 45 H15 -3.9976 3.5788 4.9113 H 1 noname 0.0631 46 H16 -4.1336 3.1744 -6.8558 H 1 noname 0.0566 47 H17 -5.1587 1.6725 -6.3481 H 1 noname 0.0566 48 H18 -6.4833 3.6829 -3.6312 H 1 noname 0.0566 49 H19 -4.7752 4.4682 -3.8037 H 1 noname 0.0566 50 H20 -6.1222 4.7296 5.5537 H 1 noname 0.0646 51 H21 -10.6031 6.8574 2.8243 H 1 noname 0.1766 52 H22 -9.5336 8.3444 4.6386 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 8 1 10 7 10 1 11 8 11 2 12 9 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 2 25 20 24 1 26 21 24 1 27 22 25 2 28 23 25 1 29 25 26 1 30 26 27 2 31 26 28 1 32 27 29 1 33 28 30 2 34 29 30 1 35 3 31 1 36 4 32 1 37 4 33 1 38 9 34 1 39 9 35 1 40 10 36 1 41 12 37 1 42 12 38 1 43 14 39 1 44 16 40 1 45 16 41 1 46 17 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 20 46 1 51 20 47 1 52 21 48 1 53 21 49 1 54 23 50 1 55 29 51 1 56 30 52 1 @SUBSTRUCTURE 1 noname 1