@MOLECULE 50389067 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 6.7232 2.2499 -2.3459 O.2 1 noname -0.2904 2 C1 5.9901 3.2349 -2.5802 C.2 1 noname 0.0582 3 N1 6.5244 4.5035 -2.5988 N.3 1 noname 0.0397 4 C2 4.6116 3.0488 -2.8264 C.2 1 noname 0.0684 5 C3 5.7733 5.6185 -2.8328 C.2 1 noname -0.0088 6 C4 3.8728 4.2362 -3.0677 C.2 1 noname -0.0240 7 N2 4.4457 5.4761 -3.0646 N.2 1 noname -0.2272 8 C5 6.2672 7.0037 -2.8926 C.3 1 noname 0.0569 9 N3 2.5803 4.2525 -3.4557 N.3 1 noname -0.1067 10 C6 5.5465 7.8498 -1.9367 C.2 1 noname -0.0344 11 C7 1.5027 4.3158 -2.4848 C.3 1 noname 0.0281 12 C8 2.3379 4.5283 -4.8511 C.3 1 noname 0.0281 13 N4 5.9058 7.9433 -0.6463 N.2 1 noname -0.2229 14 N5 4.4686 8.6150 -2.2115 N.3 1 noname -0.0352 15 C9 0.3157 5.2621 -2.8986 C.3 1 noname 0.0599 16 C10 1.6248 5.8875 -5.0115 C.3 1 noname 0.0599 17 C11 5.0512 8.7848 -0.0545 C.2 1 noname 0.0161 18 C12 4.1468 9.2107 -1.0547 C.2 1 noname -0.0543 19 O2 0.6262 6.2052 -3.9865 O.3 1 noname -0.3786 20 C13 4.9848 9.2465 1.2985 C.2 1 noname 0.0083 21 C14 3.1239 10.1373 -0.7583 C.2 1 noname -0.0371 22 C15 5.9125 8.7809 2.3230 C.2 1 noname -0.0387 23 C16 3.9425 10.1977 1.5670 C.2 1 noname -0.0341 24 C17 3.0259 10.6410 0.5662 C.2 1 noname -0.0442 25 C18 6.4416 7.4401 2.2635 C.2 1 noname -0.0422 26 C19 6.3351 9.6413 3.4105 C.2 1 noname -0.0422 27 C20 7.3751 6.9588 3.2376 C.2 1 noname -0.0561 28 C21 7.2617 9.1842 4.3994 C.2 1 noname -0.0561 29 C22 7.7639 7.8488 4.2858 C.2 1 noname -0.0556 30 H1 7.5137 4.6217 -2.4331 H 1 noname 0.1386 31 H2 4.1513 2.0607 -2.8300 H 1 noname 0.0708 32 H3 7.3054 6.9788 -2.5616 H 1 noname 0.0422 33 H4 6.0205 7.3798 -3.8854 H 1 noname 0.0422 34 H5 1.1107 3.2992 -2.4544 H 1 noname 0.0459 35 H6 1.9671 4.7476 -1.5983 H 1 noname 0.0459 36 H7 3.3251 4.6149 -5.3050 H 1 noname 0.0459 37 H8 1.6509 3.7507 -5.1849 H 1 noname 0.0459 38 H9 3.9995 8.7201 -3.0997 H 1 noname 0.1540 39 H10 -0.4683 4.6259 -3.3092 H 1 noname 0.0580 40 H11 0.1057 5.9006 -2.0404 H 1 noname 0.0580 41 H12 2.3903 6.6539 -4.8910 H 1 noname 0.0580 42 H13 1.0533 5.8289 -5.9378 H 1 noname 0.0580 43 H14 2.4268 10.4562 -1.5332 H 1 noname 0.0643 44 H15 3.8427 10.6010 2.5747 H 1 noname 0.0629 45 H16 2.2499 11.3652 0.8137 H 1 noname 0.0623 46 H17 6.1276 6.7728 1.4609 H 1 noname 0.0629 47 H18 5.9467 10.6569 3.4866 H 1 noname 0.0629 48 H19 7.7770 5.9470 3.1829 H 1 noname 0.0622 49 H20 7.5759 9.8346 5.2157 H 1 noname 0.0622 50 H21 8.4749 7.4935 5.0316 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 19 1 21 17 20 1 22 17 18 2 23 18 21 1 24 20 22 1 25 20 23 2 26 21 24 2 27 22 25 2 28 22 26 1 29 23 24 1 30 25 27 1 31 26 28 2 32 27 29 2 33 28 29 1 34 3 30 1 35 4 31 1 36 8 32 1 37 8 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 14 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 16 42 1 47 21 43 1 48 23 44 1 49 24 45 1 50 25 46 1 51 26 47 1 52 27 48 1 53 28 49 1 54 29 50 1 @SUBSTRUCTURE 1 noname 1