@MOLECULE DB06292 53 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.4416 2.6089 1.6849 Cl 1 noname -0.0839 2 C1 -3.2252 1.6043 1.0875 C.2 1 noname -0.0131 3 C2 -2.4021 2.0914 0.0269 C.2 1 noname -0.0172 4 C3 -3.0688 0.3062 1.6682 C.2 1 noname -0.0242 5 C4 -1.3574 1.2321 -0.4528 C.2 1 noname -0.0381 6 C5 -2.6156 3.4160 -0.5486 C.3 1 noname 0.0429 7 C6 -2.0094 -0.5341 1.1860 C.2 1 noname -0.0436 8 C7 -1.1293 -0.0688 0.1419 C.2 1 noname -0.0376 9 C8 -1.8189 4.3980 0.1812 C.2 1 noname -0.0654 10 C9 0.0122 -0.9508 -0.2519 C.3 1 noname 0.1117 11 C10 -0.8545 5.1445 -0.4856 C.2 1 noname -0.0494 12 C11 -2.0249 4.5863 1.5429 C.2 1 noname -0.0494 13 O1 -0.4757 -1.9370 -1.2215 O.3 1 noname -0.3621 14 C12 1.3412 -0.2171 -0.6603 C.3 1 noname 0.1129 15 C13 -0.0960 6.0794 0.2093 C.2 1 noname -0.0307 16 C14 -1.2665 5.5212 2.2378 C.2 1 noname -0.0307 17 C15 0.3933 -2.4558 -2.2767 C.3 1 noname 0.1101 18 O2 2.4560 -1.0072 -0.2739 O.3 1 noname -0.3871 19 C16 1.3601 -0.0123 -2.2051 C.3 1 noname 0.1113 20 C17 -0.3020 6.2677 1.5710 C.2 1 noname -0.0038 21 C18 1.1407 -1.3155 -3.0448 C.3 1 noname 0.1110 22 C19 -0.4383 -3.2762 -3.2648 C.3 1 noname 0.0721 23 O3 0.3839 0.9536 -2.5664 O.3 1 noname -0.3874 24 O4 0.4346 7.1757 2.2459 O.3 1 noname -0.2760 25 O5 2.3941 -1.7980 -3.5059 O.3 1 noname -0.3874 26 O6 -1.0520 -4.3594 -2.5818 O.3 1 noname -0.3934 27 C20 1.6067 6.5532 2.7509 C.3 1 noname 0.0505 28 C21 2.4416 7.5822 3.5157 C.3 1 noname -0.0410 29 H1 -3.7393 -0.0338 2.4575 H 1 noname 0.0638 30 H2 -0.7306 1.5710 -1.2776 H 1 noname 0.0630 31 H3 -2.2226 3.3847 -1.5648 H 1 noname 0.0366 32 H4 -3.6618 3.6690 -0.3765 H 1 noname 0.0366 33 H5 -1.8729 -1.5274 1.6135 H 1 noname 0.0627 34 H6 0.2834 -1.5196 0.6375 H 1 noname 0.0683 35 H7 -0.6930 4.9968 -1.5534 H 1 noname 0.0626 36 H8 -2.7812 4.0009 2.0658 H 1 noname 0.0626 37 H9 1.4804 0.7227 -0.1259 H 1 noname 0.0659 38 H10 0.6603 6.6648 -0.3136 H 1 noname 0.0650 39 H11 -1.4280 5.6689 3.3056 H 1 noname 0.0650 40 H12 1.1096 -3.0861 -1.7498 H 1 noname 0.0656 41 H13 2.5063 -1.0428 0.6841 H 1 noname 0.2107 42 H14 2.3237 0.4179 -2.4778 H 1 noname 0.0657 43 H15 0.5736 -1.0656 -3.9415 H 1 noname 0.0657 44 H16 -1.2593 -2.6511 -3.6157 H 1 noname 0.0591 45 H17 0.2436 -3.7334 -3.9818 H 1 noname 0.0591 46 H18 0.0002 1.3333 -1.7726 H 1 noname 0.2106 47 H19 2.9508 -2.0124 -2.7537 H 1 noname 0.2106 48 H20 -0.9757 -4.2248 -1.6344 H 1 noname 0.2101 49 H21 1.2556 5.8066 3.4632 H 1 noname 0.0568 50 H22 2.1734 6.2443 1.8725 H 1 noname 0.0568 51 H23 2.3162 7.4276 4.5874 H 1 noname 0.0254 52 H24 3.4928 7.4654 3.2523 H 1 noname 0.0254 53 H25 2.1105 8.5868 3.2523 H 1 noname 0.0254 @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 2 8 6 9 1 9 7 8 1 10 10 8 1 11 9 11 2 12 9 12 1 13 10 13 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 20 1 22 17 21 1 23 17 22 1 24 19 23 1 25 19 21 1 26 20 24 1 27 21 25 1 28 22 26 1 29 24 27 1 30 27 28 1 31 4 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 7 33 1 36 10 34 1 37 11 35 1 38 12 36 1 39 14 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 21 43 1 46 22 44 1 47 22 45 1 48 23 46 1 49 25 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 28 51 1 54 28 52 1 55 28 53 1 @SUBSTRUCTURE 1 noname 1