@MOLECULE DB07089 51 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.3300 1.0014 1.7858 Cl 1 noname -0.0780 2 C1 0.6597 0.6468 0.4559 C.2 1 noname 0.0079 3 C2 0.4157 -0.4464 -0.4579 C.2 1 noname -0.0023 4 C3 1.7969 1.4923 0.3312 C.2 1 noname -0.0221 5 C4 -0.6531 -1.3788 -0.1745 C.2 1 noname 0.0390 6 C5 1.3561 -0.6575 -1.5379 C.2 1 noname -0.0297 7 C6 2.7171 1.2307 -0.7216 C.2 1 noname -0.0453 8 S1 -2.3298 -0.9240 0.1495 S.3 1 noname -0.2193 9 C7 -0.5943 -2.7750 0.1438 C.2 1 noname 0.0065 10 C8 2.5091 0.1667 -1.6427 C.2 1 noname -0.0527 11 C9 -2.8751 -2.4188 0.8862 C.2 1 noname 0.0179 12 C10 -1.7998 -3.3525 0.7601 C.2 1 noname 0.0026 13 C11 0.8032 -3.2906 -0.1706 C.3 1 noname 0.0488 14 C12 -1.9908 -4.7195 1.2488 C.2 1 noname -0.0507 15 C13 1.5808 -4.6070 -0.3712 C.2 1 noname 0.0750 16 C14 -3.2074 -5.2864 1.8250 C.2 1 noname -0.0334 17 C15 -0.8625 -5.5726 1.1188 C.2 1 noname -0.0334 18 O1 2.1516 -4.8361 -1.4594 O.2 1 noname -0.2888 19 N1 1.6448 -5.5053 0.6210 N.3 1 noname 0.0363 20 C16 -3.2523 -6.6626 2.2136 C.2 1 noname -0.0253 21 C17 -0.8451 -6.9301 1.4683 C.2 1 noname -0.0253 22 C18 2.3054 -6.6237 0.4506 C.2 1 noname -0.1063 23 C19 -2.0575 -7.4346 2.0083 C.2 1 noname 0.0049 24 N2 2.3662 -7.4784 1.3947 N.2 1 noname -0.2681 25 N3 2.9036 -6.8637 -0.6899 N.3 1 noname -0.1293 26 O2 -1.9717 -8.7542 2.3292 O.3 1 noname -0.2748 27 C20 -2.3636 -9.5393 1.2128 C.3 1 noname 0.0531 28 C21 -2.2670 -11.0230 1.5737 C.3 1 noname -0.0319 29 C22 -2.6893 -11.8690 0.3708 C.3 1 noname -0.0632 30 H1 1.9589 2.3183 1.0237 H 1 noname 0.0638 31 H2 1.1949 -1.4422 -2.2771 H 1 noname 0.0629 32 H3 3.6013 1.8596 -0.8249 H 1 noname 0.0623 33 H4 3.2369 -0.0181 -2.4328 H 1 noname 0.0622 34 H5 -3.7952 -2.7374 1.3762 H 1 noname 0.0746 35 H6 0.9357 -2.8394 -1.1539 H 1 noname 0.0412 36 H7 1.3338 -2.8854 0.6910 H 1 noname 0.0412 37 H8 -4.0965 -4.6723 1.9675 H 1 noname 0.0630 38 H9 0.0613 -5.1532 0.7202 H 1 noname 0.0630 39 H10 1.1900 -5.3377 1.5071 H 1 noname 0.1396 40 H11 -4.1522 -7.1012 2.6447 H 1 noname 0.0650 41 H12 0.0434 -7.5463 1.3307 H 1 noname 0.0650 42 H13 2.3412 -8.4107 1.0069 H 1 noname 0.1898 43 H14 2.3595 -6.9563 -1.5358 H 1 noname 0.1267 44 H15 3.9087 -6.9563 -0.7233 H 1 noname 0.1267 45 H16 -3.4136 -9.3006 1.0437 H 1 noname 0.0571 46 H17 -1.6258 -9.3316 0.4379 H 1 noname 0.0571 47 H18 -1.2131 -11.2353 1.7532 H 1 noname 0.0287 48 H19 -3.0009 -11.2042 2.3590 H 1 noname 0.0287 49 H20 -2.6014 -12.9262 0.6213 H 1 noname 0.0231 50 H21 -3.7235 -11.6418 0.1119 H 1 noname 0.0231 51 H22 -2.0440 -11.6418 -0.4777 H 1 noname 0.0231 @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 5 9 2 9 6 10 2 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 11 12 2 15 12 14 1 16 13 15 1 17 14 16 2 18 14 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 21 2 23 19 22 1 24 20 23 2 25 21 23 1 26 22 24 2 27 22 25 1 28 23 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 4 30 1 33 6 31 1 34 7 32 1 35 10 33 1 36 11 34 1 37 13 35 1 38 13 36 1 39 16 37 1 40 17 38 1 41 19 39 1 42 20 40 1 43 21 41 1 44 24 42 1 45 25 43 1 46 25 44 1 47 27 45 1 48 27 46 1 49 28 47 1 50 28 48 1 51 29 49 1 52 29 50 1 53 29 51 1 @SUBSTRUCTURE 1 noname 1