@MOLECULE DB07251 49 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.2083 -0.4129 -0.6251 Cl 1 noname -0.0698 2 C1 -0.8536 0.5651 -0.8581 C.2 1 noname 0.0137 3 C2 0.3509 -0.0003 -1.2600 C.2 1 noname 0.0094 4 C3 -0.9420 1.9363 -0.6483 C.2 1 noname -0.0128 5 O1 0.4368 -1.3320 -1.4638 O.3 1 noname -0.2731 6 C4 1.4671 0.8056 -1.4519 C.2 1 noname -0.0216 7 C5 0.1742 2.7422 -0.8402 C.2 1 noname -0.0317 8 C6 0.8128 -1.9728 -0.2537 C.3 1 noname 0.0424 9 C7 1.3787 2.1768 -1.2421 C.2 1 noname -0.0422 10 N1 0.0890 4.0641 -0.6379 N.3 1 noname 0.0318 11 C8 0.3870 4.3406 0.6389 C.2 1 noname 0.1011 12 N2 0.3665 5.6085 1.0722 N.2 1 noname -0.1994 13 N3 0.7055 3.3494 1.4824 N.2 1 noname -0.2261 14 C9 0.6646 5.8851 2.3491 C.2 1 noname 0.1011 15 C10 1.0036 3.6260 2.7593 C.2 1 noname 0.0665 16 N4 0.9831 4.8938 3.1926 N.2 1 noname -0.2261 17 N5 0.6441 7.1529 2.7824 N.3 1 noname 0.0340 18 C11 1.8550 7.7017 2.6152 C.2 1 noname -0.0233 19 C12 2.0790 9.0201 2.9945 C.2 1 noname -0.0276 20 C13 2.8873 6.9526 2.0625 C.2 1 noname -0.0276 21 C14 3.3351 9.5894 2.8211 C.2 1 noname 0.0330 22 C15 4.1434 7.5219 1.8891 C.2 1 noname 0.0330 23 O2 3.5526 10.8698 3.1894 O.3 1 noname -0.2648 24 C16 4.3674 8.8403 2.2684 C.2 1 noname 0.0281 25 O3 5.1460 6.7943 1.3524 O.3 1 noname -0.2648 26 C17 3.9845 10.9065 4.5416 C.3 1 noname 0.0424 27 O4 5.5874 9.3931 2.1000 O.3 1 noname -0.2612 28 C18 5.8531 6.1270 2.3872 C.3 1 noname 0.0424 29 C19 5.6595 9.9993 0.8179 C.3 1 noname 0.0425 30 H1 -1.8866 2.3797 -0.3331 H 1 noname 0.0656 31 H2 2.4117 0.3622 -1.7670 H 1 noname 0.0651 32 H3 0.7714 -3.0538 -0.3869 H 1 noname 0.0535 33 H4 1.8277 -1.6782 0.0133 H 1 noname 0.0535 34 H5 0.1279 -1.6782 0.5415 H 1 noname 0.0535 35 H6 2.2540 2.8087 -1.3926 H 1 noname 0.0640 36 H7 -0.1612 4.7464 -1.3393 H 1 noname 0.1373 37 H8 1.2627 2.8196 3.4454 H 1 noname 0.1063 38 H9 -0.1598 7.6223 3.1743 H 1 noname 0.1373 39 H10 1.2695 9.6075 3.4278 H 1 noname 0.0668 40 H11 2.7117 5.9188 1.7651 H 1 noname 0.0668 41 H12 4.1031 9.8885 4.9129 H 1 noname 0.0535 42 H13 4.9388 11.4295 4.6042 H 1 noname 0.0535 43 H14 3.2432 11.4295 5.1458 H 1 noname 0.0535 44 H15 5.7616 5.0491 2.2533 H 1 noname 0.0535 45 H16 6.9051 6.4098 2.3493 H 1 noname 0.0535 46 H17 5.4355 6.4098 3.3535 H 1 noname 0.0535 47 H18 5.7026 9.2250 0.0519 H 1 noname 0.0535 48 H19 4.7771 10.6190 0.6588 H 1 noname 0.0535 49 H20 6.5542 10.6190 0.7587 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 16 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 1 25 21 24 2 26 22 25 1 27 22 24 1 28 23 26 1 29 24 27 1 30 25 28 1 31 27 29 1 32 4 30 1 33 6 31 1 34 8 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 10 36 1 39 15 37 1 40 17 38 1 41 19 39 1 42 20 40 1 43 26 41 1 44 26 42 1 45 26 43 1 46 28 44 1 47 28 45 1 48 28 46 1 49 29 47 1 50 29 48 1 51 29 49 1 @SUBSTRUCTURE 1 noname 1