@MOLECULE DB01013 64 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.1633 6.1818 3.5000 Cl 1 noname -0.1181 2 C1 2.0606 6.0133 1.9997 C.3 1 noname 0.0841 3 C2 3.4455 6.5180 2.0897 C.2 1 noname 0.1673 4 O1 4.2437 5.7240 2.6442 O.2 1 noname -0.2818 5 C3 3.9284 7.8114 1.4279 C.3 1 noname 0.1453 6 O2 2.9282 8.7818 1.8908 O.3 1 noname -0.1960 7 C4 4.0435 7.6776 -0.1495 C.3 1 noname 0.0105 8 C5 5.2722 8.5997 1.7586 C.3 1 noname -0.0062 9 C6 2.6093 9.2651 3.1493 C.2 1 noname 0.1441 10 C7 4.7196 9.0443 -0.5230 C.3 1 noname -0.0263 11 C8 2.6349 7.6375 -0.8150 C.3 1 noname -0.0149 12 C9 4.8685 6.4040 -0.5949 C.3 1 noname -0.0560 13 C10 5.8569 9.2475 0.4847 C.3 1 noname -0.0436 14 C11 6.4623 7.9656 2.4998 C.3 1 noname -0.0593 15 O3 1.6184 10.0229 3.2119 O.2 1 noname -0.2532 16 C12 3.4055 9.1397 4.4001 C.3 1 noname 0.0309 17 C13 4.9259 9.2655 -2.0670 C.3 1 noname 0.0005 18 C14 2.6104 7.9052 -2.3385 C.3 1 noname 0.0902 19 C15 3.9396 7.8141 4.9869 C.3 1 noname -0.0560 20 C16 3.5087 9.1260 -2.7922 C.3 1 noname 0.1519 21 C17 5.6244 10.6106 -2.4687 C.3 1 noname -0.0432 22 O4 2.9194 6.6690 -2.9689 O.3 1 noname -0.3896 23 F1 2.7397 10.2071 -2.3683 F 1 noname -0.2392 24 C18 3.6708 9.2586 -4.3746 C.3 1 noname 0.0442 25 C19 5.6040 10.9078 -3.9980 C.3 1 noname -0.0302 26 C20 4.3383 10.5666 -4.6420 C.2 1 noname -0.0275 27 C21 2.3644 9.1375 -5.0378 C.2 1 noname -0.0376 28 C22 4.4932 8.1178 -5.0570 C.3 1 noname -0.0491 29 C23 3.7568 11.5042 -5.4270 C.2 1 noname 0.0223 30 C24 1.8273 10.0945 -5.8110 C.2 1 noname 0.0172 31 C25 2.5251 11.2634 -6.0160 C.2 1 noname 0.0644 32 O5 2.0024 12.1269 -6.7589 O.2 1 noname -0.3034 33 H1 2.2064 4.9540 1.7884 H 1 noname 0.0517 34 H2 1.6186 6.6638 1.2449 H 1 noname 0.0517 35 H3 4.8927 9.2821 2.5191 H 1 noname 0.0334 36 H4 4.0956 9.9250 -0.3710 H 1 noname 0.0313 37 H5 2.2835 6.6125 -0.6968 H 1 noname 0.0301 38 H6 2.0760 8.4601 -0.3688 H 1 noname 0.0301 39 H7 5.2154 5.8685 0.2888 H 1 noname 0.0237 40 H8 4.2324 5.7490 -1.1903 H 1 noname 0.0237 41 H9 5.7263 6.7168 -1.1903 H 1 noname 0.0237 42 H10 5.9694 10.3171 0.6617 H 1 noname 0.0273 43 H11 6.7123 8.6562 0.1581 H 1 noname 0.0273 44 H12 6.3064 8.0486 3.5754 H 1 noname 0.0234 45 H13 6.5432 6.9140 2.2246 H 1 noname 0.0234 46 H14 7.3802 8.4849 2.2246 H 1 noname 0.0234 47 H15 4.3041 9.7090 4.1625 H 1 noname 0.0369 48 H16 2.7115 9.5072 5.1560 H 1 noname 0.0369 49 H17 5.6390 8.5064 -2.3884 H 1 noname 0.0340 50 H18 1.6070 8.1359 -2.6965 H 1 noname 0.0634 51 H19 3.9193 7.8644 6.0756 H 1 noname 0.0236 52 H20 3.3126 6.9887 4.6496 H 1 noname 0.0236 53 H21 4.9636 7.6539 4.6496 H 1 noname 0.0236 54 H22 5.0345 11.4027 -2.0075 H 1 noname 0.0274 55 H23 6.6756 10.4909 -2.2066 H 1 noname 0.0274 56 H24 3.0863 6.0014 -2.2995 H 1 noname 0.2105 57 H25 5.6911 11.9879 -4.1160 H 1 noname 0.0313 58 H26 6.3366 10.2479 -4.4628 H 1 noname 0.0313 59 H27 1.7334 8.2533 -4.9476 H 1 noname 0.0587 60 H28 4.9467 7.4887 -4.2910 H 1 noname 0.0244 61 H29 3.8313 7.5142 -5.6779 H 1 noname 0.0244 62 H30 5.2751 8.5551 -5.6779 H 1 noname 0.0244 63 H31 4.2779 12.4486 -5.5841 H 1 noname 0.0663 64 H32 0.8489 9.9265 -6.2611 H 1 noname 0.0660 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 7 12 1 12 8 13 1 13 8 14 1 14 9 15 2 15 9 16 1 16 10 17 1 17 10 13 1 18 11 18 1 19 16 19 1 20 17 20 1 21 17 21 1 22 18 22 1 23 18 20 1 24 20 23 1 25 20 24 1 26 21 25 1 27 24 26 1 28 24 27 1 29 24 28 1 30 25 26 1 31 26 29 2 32 27 30 2 33 29 31 1 34 30 31 1 35 31 32 2 36 2 33 1 37 2 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 12 39 1 43 12 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 14 44 1 48 14 45 1 49 14 46 1 50 16 47 1 51 16 48 1 52 17 49 1 53 18 50 1 54 19 51 1 55 19 52 1 56 19 53 1 57 21 54 1 58 21 55 1 59 22 56 1 60 25 57 1 61 25 58 1 62 27 59 1 63 28 60 1 64 28 61 1 65 28 62 1 66 29 63 1 67 30 64 1 @SUBSTRUCTURE 1 noname 1