@MOLECULE 174744 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 9.3924 0.6131 1.2504 O.3 1 noname -0.3783 2 C1 8.3620 0.9764 0.2828 C.3 1 noname 0.0625 3 C2 9.0060 0.0072 2.5234 C.3 1 noname 0.0599 4 C3 7.0786 1.6138 0.9140 C.3 1 noname 0.0365 5 C4 7.5049 0.1047 2.9244 C.3 1 noname 0.0284 6 N1 6.9648 1.3227 2.3563 N.3 1 noname -0.0853 7 C5 7.0904 3.1024 0.4809 C.3 1 noname -0.0469 8 C6 6.4046 2.2082 3.2428 C.2 1 noname 0.0626 9 N2 7.2561 2.7112 4.1740 N.2 1 noname -0.2207 10 C7 5.0986 2.7535 3.1862 C.2 1 noname 0.0115 11 C8 6.9316 3.7064 5.0449 C.2 1 noname 0.0844 12 C9 4.7820 3.8363 4.0548 C.2 1 noname 0.0573 13 C10 4.0582 2.3220 2.3120 C.2 1 noname -0.0081 14 N3 5.6911 4.2656 4.9461 N.2 1 noname -0.2137 15 C11 7.8492 4.1532 6.0356 C.2 1 noname 0.0155 16 N4 3.5569 4.4367 4.0511 N.2 1 noname -0.2029 17 C12 2.7830 2.9368 2.3246 C.2 1 noname -0.0085 18 C13 7.4885 5.1980 6.9466 C.2 1 noname 0.0354 19 C14 9.1555 3.5768 6.1627 C.2 1 noname -0.0020 20 C15 2.5561 4.0118 3.2186 C.2 1 noname 0.0303 21 N5 8.4142 5.5864 7.8817 N.2 1 noname -0.2426 22 C16 10.1060 3.9855 7.1336 C.2 1 noname -0.0142 23 C17 1.3149 4.6367 3.2510 C.2 1 noname -0.0263 24 C18 9.6644 5.0290 7.9933 C.2 1 noname 0.0122 25 C19 0.8527 5.2034 4.4331 C.2 1 noname -0.0219 26 C20 0.5359 4.6949 2.1013 C.2 1 noname -0.0330 27 C21 -0.3885 5.8283 4.4655 C.2 1 noname -0.0348 28 C22 -0.7053 5.3198 2.1337 C.2 1 noname -0.0496 29 C23 -1.1675 5.8865 3.3158 C.2 1 noname -0.0396 30 C24 -0.8739 6.4236 5.7071 C.3 1 noname 0.0683 31 O2 0.0296 7.4329 6.1331 O.3 1 noname -0.3915 32 H1 8.8296 1.7435 -0.3344 H 1 noname 0.0582 33 H2 8.0623 0.0273 -0.1616 H 1 noname 0.0582 34 H3 9.2196 -1.0524 2.3833 H 1 noname 0.0580 35 H4 9.5613 0.5817 3.2648 H 1 noname 0.0580 36 H5 6.1325 1.1651 0.6113 H 1 noname 0.0492 37 H6 6.9688 -0.7121 2.4413 H 1 noname 0.0459 38 H7 7.4479 0.2299 4.0057 H 1 noname 0.0459 39 H8 7.0954 3.7383 1.3662 H 1 noname 0.0247 40 H9 7.9819 3.3007 -0.1140 H 1 noname 0.0247 41 H10 6.2020 3.3148 -0.1140 H 1 noname 0.0247 42 H11 4.2422 1.5023 1.6174 H 1 noname 0.0632 43 H12 1.9922 2.5897 1.6597 H 1 noname 0.0645 44 H13 6.5178 5.6935 6.9286 H 1 noname 0.0846 45 H14 9.4439 2.7784 5.4789 H 1 noname 0.0631 46 H15 11.0951 3.5345 7.2126 H 1 noname 0.0639 47 H16 10.3153 5.4202 8.7752 H 1 noname 0.0839 48 H17 1.4636 5.1578 5.3347 H 1 noname 0.0633 49 H18 0.8983 4.2505 1.1744 H 1 noname 0.0629 50 H19 -1.3162 5.3655 1.2321 H 1 noname 0.0622 51 H20 -2.1408 6.3766 3.3412 H 1 noname 0.0626 52 H21 -1.8118 6.9295 5.4781 H 1 noname 0.0614 53 H22 -0.8463 5.6463 6.4708 H 1 noname 0.0614 54 H23 0.0521 7.4581 7.0925 H 1 noname 0.2105 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 2 17 12 14 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 2 23 18 21 1 24 19 22 2 25 20 23 1 26 21 24 2 27 22 24 1 28 23 25 2 29 23 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 27 30 1 34 28 29 1 35 30 31 1 36 2 32 1 37 2 33 1 38 3 34 1 39 3 35 1 40 4 36 1 41 5 37 1 42 5 38 1 43 7 39 1 44 7 40 1 45 7 41 1 46 13 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 22 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 28 50 1 55 29 51 1 56 30 52 1 57 30 53 1 58 31 54 1 @SUBSTRUCTURE 1 noname 1