@MOLECULE DB07254 45 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.9284 2.1892 3.0617 Cl 1 noname -0.0808 2 C1 -1.3156 2.1117 2.5730 C.2 1 noname -0.0148 3 C2 -0.7856 3.1044 1.6908 C.2 1 noname 0.0402 4 C3 -0.4792 1.0579 3.0379 C.2 1 noname -0.0285 5 N1 -1.6271 3.8173 0.8907 N.3 1 noname 0.0228 6 C4 0.6070 3.0855 1.3697 C.2 1 noname 0.0363 7 C5 0.8858 1.0137 2.6612 C.2 1 noname -0.0314 8 C6 -2.0842 3.3426 -0.3216 C.2 1 noname 0.0397 9 O1 1.2532 3.8666 0.4838 O.3 1 noname -0.2408 10 C7 1.4247 2.0661 1.8643 C.2 1 noname 0.0316 11 N2 -2.9326 4.1494 -1.0558 N.2 1 noname -0.2312 12 C8 -1.7175 2.0440 -0.8087 C.2 1 noname -0.0238 13 C9 2.5322 3.2094 0.4019 C.3 1 noname 0.1588 14 O2 2.6885 2.1986 1.4179 O.3 1 noname -0.2447 15 C10 -3.4789 3.7782 -2.2607 C.2 1 noname 0.0845 16 C11 -2.2833 1.6694 -2.0382 C.2 1 noname 0.0084 17 N3 -3.1233 2.5262 -2.7031 N.2 1 noname -0.2562 18 N4 -4.2993 4.5789 -2.9545 N.3 1 noname 0.0309 19 C12 -3.5792 5.3412 -3.7888 C.2 1 noname -0.0284 20 C13 -4.2162 6.2574 -4.6177 C.2 1 noname -0.0408 21 C14 -2.1954 5.2156 -3.8255 C.2 1 noname -0.0681 22 C15 -3.4692 7.0481 -5.4831 C.2 1 noname -0.0249 23 C16 -1.4485 6.0063 -4.6909 C.2 1 noname -0.0602 24 N5 -4.0833 7.9314 -6.2821 N.3 1 noname 0.0817 25 C17 -2.0854 6.9226 -5.5197 C.2 1 noname -0.0655 26 S1 -4.4701 7.1927 -7.7406 S 1 noname -0.0431 27 O3 -4.7524 8.3060 -8.8401 O.2 1 noname -0.1910 28 O4 -5.7677 6.2935 -7.5515 O.2 1 noname -0.1910 29 C18 -3.0960 6.1588 -8.2726 C.3 1 noname 0.0605 30 H1 -0.8858 0.2811 3.6855 H 1 noname 0.0639 31 H2 -1.9224 4.7298 1.2074 H 1 noname 0.1358 32 H3 1.5129 0.1812 2.9801 H 1 noname 0.0651 33 H4 -1.0436 1.3761 -0.2722 H 1 noname 0.0672 34 H5 2.5442 2.6853 -0.5538 H 1 noname 0.0892 35 H6 3.2806 3.9730 0.6141 H 1 noname 0.0892 36 H7 -2.0671 0.6983 -2.4834 H 1 noname 0.0841 37 H8 -5.3048 4.6040 -2.8628 H 1 noname 0.1373 38 H9 -5.3013 6.3558 -4.5889 H 1 noname 0.0656 39 H10 -1.6960 4.4972 -3.1755 H 1 noname 0.0639 40 H11 -0.3633 5.9079 -4.7196 H 1 noname 0.0623 41 H12 -4.2132 8.8592 -5.9049 H 1 noname 0.1502 42 H13 -1.4997 7.5426 -6.1984 H 1 noname 0.0639 43 H14 -2.5760 5.7675 -7.3982 H 1 noname 0.0440 44 H15 -3.4751 5.3303 -8.8708 H 1 noname 0.0440 45 H16 -2.4049 6.7526 -8.8708 H 1 noname 0.0440 @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 1 9 6 10 2 10 7 10 1 11 8 11 2 12 8 12 1 13 9 13 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 14 1 18 15 17 2 19 15 18 1 20 16 17 1 21 18 19 1 22 19 20 2 23 19 21 1 24 20 22 1 25 21 23 2 26 22 24 1 27 22 25 2 28 23 25 1 29 24 26 1 30 26 27 2 31 26 28 2 32 26 29 1 33 4 30 1 34 5 31 1 35 7 32 1 36 12 33 1 37 13 34 1 38 13 35 1 39 16 36 1 40 18 37 1 41 20 38 1 42 21 39 1 43 23 40 1 44 24 41 1 45 25 42 1 46 29 43 1 47 29 44 1 48 29 45 1 @SUBSTRUCTURE 1 noname 1