@MOLECULE DB01238 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.9509 -0.4083 6.6764 Cl 1 noname -0.0707 2 C1 12.5227 0.5486 5.4102 C.2 1 noname 0.0056 3 C2 13.3532 1.6308 5.6772 C.2 1 noname 0.0135 4 C3 12.1633 0.2550 4.1000 C.2 1 noname 0.0061 5 Cl2 13.7894 1.9872 7.2674 Cl 1 noname -0.0727 6 C4 13.8244 2.4193 4.6339 C.2 1 noname -0.0510 7 N1 11.3627 -0.7883 3.8426 N.3 1 noname -0.1230 8 C5 12.6345 1.0434 3.0567 C.2 1 noname -0.0566 9 C6 13.4650 2.1256 3.3237 C.2 1 noname -0.0531 10 C7 11.6877 -1.3465 2.4847 C.3 1 noname 0.0160 11 C8 9.9580 -0.4474 4.2324 C.3 1 noname 0.0160 12 C9 10.5426 -1.1934 1.4377 C.3 1 noname 0.0115 13 C10 8.9087 -1.2517 3.4186 C.3 1 noname 0.0115 14 N2 9.1213 -1.2981 1.9179 N.3 1 noname -0.3007 15 C11 8.3025 -0.3105 1.1505 C.3 1 noname -0.0016 16 C12 6.8064 -0.6582 1.1792 C.3 1 noname -0.0382 17 C13 5.9748 0.5622 0.8549 C.3 1 noname -0.0279 18 C14 4.5720 0.0985 1.1873 C.3 1 noname 0.0534 19 O1 3.6573 1.0662 0.6553 O.3 1 noname -0.2740 20 C15 2.3637 0.7112 0.9019 C.2 1 noname 0.0073 21 C16 1.6951 -0.1075 -0.0593 C.2 1 noname -0.0054 22 C17 1.7325 1.1812 2.0862 C.2 1 noname -0.0302 23 C18 0.3885 -0.5298 0.2681 C.2 1 noname -0.0080 24 C19 0.4015 0.7955 2.3982 C.2 1 noname -0.0399 25 N3 -0.1794 -1.4897 -0.5103 N.3 1 noname -0.1368 26 C20 -0.2432 -0.0708 1.4763 C.2 1 noname -0.0412 27 C21 -1.2334 -2.3644 -0.0573 C.2 1 noname 0.1291 28 C22 -1.6204 -0.5312 1.7744 C.3 1 noname -0.0180 29 O2 -1.5943 -3.3630 -0.7170 O.2 1 noname -0.2760 30 C23 -1.8963 -1.9901 1.3050 C.3 1 noname 0.0256 31 H1 14.4757 3.2679 4.8432 H 1 noname 0.0638 32 H2 12.3527 0.8132 2.0293 H 1 noname 0.0639 33 H3 13.8345 2.7439 2.5056 H 1 noname 0.0623 34 H4 12.5196 -0.7426 2.1224 H 1 noname 0.0448 35 H5 11.8196 -2.4168 2.6431 H 1 noname 0.0448 36 H6 9.8598 -0.7614 5.2715 H 1 noname 0.0448 37 H7 9.8281 0.6014 3.9654 H 1 noname 0.0448 38 H8 10.6218 -0.1729 1.0629 H 1 noname 0.0444 39 H9 10.6548 -2.0352 0.7545 H 1 noname 0.0444 40 H10 9.0075 -2.2864 3.7471 H 1 noname 0.0444 41 H11 7.9632 -0.7258 3.5510 H 1 noname 0.0444 42 H12 8.4144 0.6380 1.6757 H 1 noname 0.0430 43 H13 8.6258 -0.4007 0.1135 H 1 noname 0.0430 44 H14 6.6319 -1.3704 0.3727 H 1 noname 0.0280 45 H15 6.5645 -0.9288 2.2070 H 1 noname 0.0280 46 H16 6.2468 1.3552 1.5516 H 1 noname 0.0290 47 H17 6.0313 0.7377 -0.2194 H 1 noname 0.0290 48 H18 4.3851 -0.8284 0.6452 H 1 noname 0.0571 49 H19 4.4535 0.1298 2.2704 H 1 noname 0.0571 50 H20 2.1614 -0.3971 -1.0010 H 1 noname 0.0667 51 H21 2.2742 1.8436 2.7615 H 1 noname 0.0650 52 H22 -0.1002 1.1466 3.3000 H 1 noname 0.0627 53 H23 0.1906 -1.5546 -1.4479 H 1 noname 0.1371 54 H24 -1.6893 -0.5304 2.8622 H 1 noname 0.0321 55 H25 -2.2690 0.1184 1.1867 H 1 noname 0.0321 56 H26 -2.9717 -2.0470 1.1366 H 1 noname 0.0364 57 H27 -1.4264 -2.6329 2.0495 H 1 noname 0.0364 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 6 9 2 9 7 10 1 10 7 11 1 11 8 9 1 12 10 12 1 13 11 13 1 14 12 14 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 2 26 23 25 1 27 23 26 2 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 2 32 27 30 1 33 28 30 1 34 6 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 15 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 21 50 1 54 22 51 1 55 24 52 1 56 25 53 1 57 28 54 1 58 28 55 1 59 30 56 1 60 30 57 1 @SUBSTRUCTURE 1 noname 1