@MOLECULE 112500379 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 1.7942 -3.2876 0.1210 O.3 1 noname -0.2030 2 O2 1.8898 -5.4248 -0.5320 O.2 1 noname -0.2548 3 N1 3.8675 5.3680 -7.0185 N.1 1 noname -0.1866 4 C1 2.8298 0.2449 -0.2406 C.3 1 noname -0.0300 5 C2 2.6052 -1.1385 -0.9428 C.3 1 noname 0.0001 6 C3 3.9500 1.1133 -0.9365 C.3 1 noname -0.0345 7 C4 3.4528 1.5393 -2.3794 C.3 1 noname -0.0322 8 C5 4.4785 2.4710 -3.1815 C.3 1 noname -0.0216 9 C6 1.5722 -1.8548 0.0668 C.3 1 noname 0.0808 10 C7 2.1227 -0.7788 -2.4075 C.3 1 noname -0.0445 11 C8 2.9737 0.2763 -3.1754 C.3 1 noname -0.0490 12 C9 2.9243 -0.0864 1.2670 C.3 1 noname -0.0468 13 C10 4.9507 3.6168 -2.1934 C.3 1 noname -0.0318 14 C11 4.4282 2.3185 -0.0855 C.3 1 noname -0.0496 15 C12 1.8864 -1.2074 1.4793 C.3 1 noname -0.0226 16 C13 5.5186 3.1101 -0.8411 C.3 1 noname -0.0493 17 C14 3.9600 -1.9783 -1.0755 C.3 1 noname -0.0566 18 C15 3.8072 3.1942 -4.4213 C.3 1 noname -0.0121 19 C16 5.6830 1.6501 -3.7830 C.3 1 noname -0.0587 20 C17 5.9215 4.6298 -2.8587 C.3 1 noname -0.0304 21 C18 0.0314 -1.6717 -0.1374 C.3 1 noname -0.0346 22 C19 4.4963 4.4215 -4.8759 C.2 1 noname 0.0170 23 C20 5.4554 5.0553 -4.1653 C.2 1 noname -0.0311 24 C21 1.6696 -4.2417 -0.8586 C.2 1 noname 0.1403 25 C22 4.1565 4.9169 -6.0118 C.1 1 noname 0.0581 26 C23 1.3962 -3.9304 -2.2697 C.3 1 noname 0.0221 27 H1 1.9049 0.8354 -0.3343 H 1 noname 0.0312 28 H2 4.8528 0.5180 -1.0477 H 1 noname 0.0309 29 H3 2.5453 2.1358 -2.2173 H 1 noname 0.0311 30 H4 1.0696 -0.4901 -2.4072 H 1 noname 0.0273 31 H5 2.2210 -1.6340 -3.0740 H 1 noname 0.0273 32 H6 2.3987 0.5859 -4.0524 H 1 noname 0.0270 33 H7 3.8398 -0.2704 -3.5451 H 1 noname 0.0270 34 H8 2.6725 0.7886 1.8778 H 1 noname 0.0271 35 H9 3.9231 -0.4284 1.5449 H 1 noname 0.0271 36 H10 4.0618 4.2094 -1.9369 H 1 noname 0.0311 37 H11 3.5820 2.9701 0.1492 H 1 noname 0.0270 38 H12 4.8584 1.9598 0.8525 H 1 noname 0.0270 39 H13 1.0092 -0.7223 1.9448 H 1 noname 0.0296 40 H14 2.2445 -1.9379 2.2140 H 1 noname 0.0296 41 H15 5.8261 3.9514 -0.2187 H 1 noname 0.0270 42 H16 6.4038 2.4903 -1.0061 H 1 noname 0.0270 43 H17 3.8135 -2.9224 -1.5917 H 1 noname 0.0237 44 H18 4.3978 -2.2114 -0.0982 H 1 noname 0.0237 45 H19 4.7281 -1.5006 -1.6905 H 1 noname 0.0237 46 H20 2.7671 3.4488 -4.1900 H 1 noname 0.0329 47 H21 3.7562 2.4840 -5.2579 H 1 noname 0.0329 48 H22 6.3751 2.2928 -4.3225 H 1 noname 0.0236 49 H23 5.3449 0.9323 -4.5308 H 1 noname 0.0236 50 H24 6.2302 1.1066 -3.0167 H 1 noname 0.0236 51 H25 6.0040 5.5135 -2.2181 H 1 noname 0.0313 52 H26 6.9278 4.2120 -2.9533 H 1 noname 0.0313 53 H27 -0.2023 -0.6256 -0.2361 H 1 noname 0.0260 54 H28 -0.4760 -2.0485 0.7400 H 1 noname 0.0260 55 H29 -0.3877 -2.1993 -0.9707 H 1 noname 0.0260 56 H30 5.8953 5.8804 -4.5198 H 1 noname 0.0586 57 H31 1.4911 -4.7566 -2.9532 H 1 noname 0.0336 58 H32 0.4974 -3.3451 -2.4331 H 1 noname 0.0336 59 H33 2.1624 -3.2015 -2.5335 H 1 noname 0.0336 @BOND 1 9 1 1 2 1 24 1 3 2 24 2 4 3 25 3 5 4 5 1 6 4 6 1 7 4 12 1 8 4 27 1 9 5 9 1 10 5 10 1 11 5 17 1 12 6 7 1 13 6 14 1 14 6 28 1 15 7 8 1 16 7 11 1 17 7 29 1 18 8 13 1 19 8 18 1 20 8 19 1 21 9 15 1 22 9 21 1 23 10 11 1 24 10 30 1 25 10 31 1 26 11 32 1 27 11 33 1 28 12 15 1 29 12 34 1 30 12 35 1 31 13 16 1 32 13 20 1 33 13 36 1 34 14 16 1 35 14 37 1 36 14 38 1 37 15 39 1 38 15 40 1 39 16 41 1 40 16 42 1 41 17 43 1 42 17 44 1 43 17 45 1 44 18 22 1 45 18 46 1 46 18 47 1 47 19 48 1 48 19 49 1 49 19 50 1 50 20 23 1 51 20 51 1 52 20 52 1 53 21 53 1 54 21 54 1 55 21 55 1 56 22 23 2 57 22 25 1 58 23 56 1 59 24 26 1 60 26 57 1 61 26 58 1 62 26 59 1 @SUBSTRUCTURE 1 noname 1