@MOLECULE DB06213 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 4.7383 4.5407 -2.0499 O.2 1 noname -0.2929 2 C1 5.0925 4.7436 -0.8685 C.2 1 noname 0.0282 3 N1 5.9791 5.7095 -0.5913 N.3 1 noname -0.0772 4 C2 4.5669 3.9674 0.1578 C.2 1 noname 0.0445 5 C3 6.0467 6.8590 -1.4051 C.3 1 noname -0.0085 6 C4 4.8502 4.0595 1.5133 C.2 1 noname 0.0504 7 C5 3.6500 2.9385 0.0465 C.2 1 noname -0.0085 8 N2 4.1266 3.1255 2.1475 N.2 1 noname -0.2629 9 N3 3.3926 2.4833 1.2931 N.3 1 noname 0.0383 10 C6 2.3855 1.6437 1.6618 C.2 1 noname 0.0990 11 N4 2.3339 1.0716 2.9135 N.2 1 noname -0.2513 12 N5 1.3000 1.5407 0.8301 N.2 1 noname -0.2387 13 C7 1.2266 0.4392 3.4033 C.2 1 noname 0.0726 14 C8 0.1741 0.9560 1.2850 C.2 1 noname 0.1234 15 N6 1.2123 -0.1228 4.6196 N.3 1 noname -0.1020 16 C9 0.1044 0.4114 2.5604 C.2 1 noname -0.0115 17 N7 -1.0369 0.8330 0.7163 N.3 1 noname 0.0324 18 N8 -1.1312 -0.0579 2.7617 N.2 1 noname -0.2248 19 C10 -1.8205 0.1989 1.6304 C.2 1 noname -0.0347 20 C11 -1.3514 1.3319 -0.5961 C.3 1 noname 0.1590 21 O2 -1.1330 2.7455 -0.6628 O.3 1 noname -0.3483 22 C12 -2.7819 1.1605 -1.1529 C.3 1 noname 0.1258 23 C13 -1.6291 3.0457 -1.9726 C.3 1 noname 0.1117 24 O3 -2.9065 -0.1213 -1.7512 O.3 1 noname -0.3857 25 C14 -2.8936 2.2305 -2.2221 C.3 1 noname 0.1126 26 C15 -1.9576 4.5373 -2.0640 C.3 1 noname 0.0722 27 O4 -2.8219 1.6267 -3.5054 O.3 1 noname -0.3873 28 O5 -0.7833 5.2966 -1.8172 O.3 1 noname -0.3934 29 H1 6.5800 5.5747 0.2092 H 1 noname 0.1309 30 H2 6.0990 7.7473 -0.7755 H 1 noname 0.0396 31 H3 6.9352 6.8069 -2.0344 H 1 noname 0.0396 32 H4 5.1583 6.9114 -2.0344 H 1 noname 0.0396 33 H5 5.5326 4.7548 2.0021 H 1 noname 0.0865 34 H6 3.2049 2.5513 -0.8700 H 1 noname 0.0823 35 H7 2.0816 -0.3347 5.0883 H 1 noname 0.1258 36 H8 0.3323 -0.3347 5.0678 H 1 noname 0.1258 37 H9 -2.8657 -0.0690 1.4763 H 1 noname 0.1016 38 H10 -0.6287 0.7334 -1.1507 H 1 noname 0.0853 39 H11 -3.5798 1.1874 -0.4108 H 1 noname 0.0674 40 H12 -0.8379 2.7745 -2.6715 H 1 noname 0.0656 41 H13 -2.9714 -0.7897 -1.0652 H 1 noname 0.2107 42 H14 -3.8309 2.7864 -2.2451 H 1 noname 0.0657 43 H15 -2.2361 4.7591 -3.0942 H 1 noname 0.0591 44 H16 -2.6395 4.7834 -1.2501 H 1 noname 0.0591 45 H17 -2.8272 0.6714 -3.4103 H 1 noname 0.2106 46 H18 -0.6508 5.3822 -0.8702 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 6 8 2 8 7 9 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 1 16 13 16 2 17 14 17 1 18 14 16 1 19 16 18 1 20 17 19 1 21 20 17 1 22 18 19 2 23 20 21 1 24 20 22 1 25 21 23 1 26 22 24 1 27 22 25 1 28 23 26 1 29 23 25 1 30 25 27 1 31 26 28 1 32 3 29 1 33 5 30 1 34 5 31 1 35 5 32 1 36 6 33 1 37 7 34 1 38 15 35 1 39 15 36 1 40 19 37 1 41 20 38 1 42 22 39 1 43 23 40 1 44 24 41 1 45 25 42 1 46 26 43 1 47 26 44 1 48 27 45 1 49 28 46 1 @SUBSTRUCTURE 1 noname 1