@MOLECULE DB07467 40 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.5701 -0.8137 -2.7906 Cl 1 noname -0.0613 2 C1 7.0249 -0.3429 -2.3041 C.2 1 noname 0.0699 3 C2 6.7300 1.0049 -2.1350 C.2 1 noname 0.0620 4 C3 6.0467 -1.3028 -2.0724 C.2 1 noname 0.0086 5 S1 7.9476 2.1996 -2.4234 S 1 noname -0.1121 6 C4 5.4569 1.3928 -1.7342 C.2 1 noname 0.0628 7 C5 4.7735 -0.9149 -1.6716 C.2 1 noname 0.0212 8 O1 7.2558 3.5857 -2.7816 O.2 1 noname -0.1981 9 O2 8.8389 2.3737 -1.1183 O.2 1 noname -0.1981 10 N1 8.9492 1.6961 -3.7437 N.3 1 noname -0.0094 11 C6 4.4786 0.4329 -1.5025 C.2 1 noname 0.0140 12 C7 3.2054 0.8208 -1.1017 C.2 1 noname 0.0312 13 O3 2.9402 2.0329 -0.9496 O.2 1 noname -0.2890 14 N2 2.2623 -0.1045 -0.8783 N.3 1 noname -0.0386 15 N3 1.0331 0.2700 -0.4913 N.3 1 noname -0.0717 16 C8 0.1384 -0.1455 -1.3893 C.2 1 noname -0.0286 17 C9 0.7351 -0.3137 0.7703 C.3 1 noname 0.0313 18 C10 -0.9004 -0.8559 -0.7554 C.2 1 noname -0.0536 19 C11 0.1775 0.0398 -2.7924 C.2 1 noname -0.0592 20 C12 -0.6906 -0.9005 0.6859 C.3 1 noname 0.0206 21 C13 0.8184 0.7139 1.8965 C.3 1 noname -0.0474 22 C14 -1.9803 -1.4104 -1.4855 C.2 1 noname -0.0636 23 C15 -0.8708 -0.5731 -3.5451 C.2 1 noname -0.0683 24 C16 -1.9253 -1.2779 -2.9073 C.2 1 noname -0.0870 25 H1 6.2779 -2.3597 -2.2050 H 1 noname 0.0638 26 H2 5.2256 2.4497 -1.6016 H 1 noname 0.0648 27 H3 4.0064 -1.6676 -1.4899 H 1 noname 0.0631 28 H4 8.5444 1.5493 -4.6573 H 1 noname 0.1404 29 H5 9.9381 1.5493 -3.6000 H 1 noname 0.1404 30 H6 2.4778 -1.0836 -1.0015 H 1 noname 0.1515 31 H7 1.5046 -1.0685 0.9323 H 1 noname 0.0487 32 H8 0.9689 0.6208 -3.2659 H 1 noname 0.0639 33 H9 -0.6721 -1.9472 0.9898 H 1 noname 0.0333 34 H10 -1.3963 -0.2109 1.1490 H 1 noname 0.0333 35 H11 0.8892 0.1984 2.8542 H 1 noname 0.0247 36 H12 1.7002 1.3385 1.7539 H 1 noname 0.0247 37 H13 -0.0749 1.3385 1.8852 H 1 noname 0.0247 38 H14 -2.8071 -1.9110 -0.9817 H 1 noname 0.0626 39 H15 -0.8659 -0.5012 -4.6327 H 1 noname 0.0623 40 H16 -2.7073 -1.7257 -3.5205 H 1 noname 0.0622 @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 5 9 2 9 5 10 1 10 6 11 2 11 7 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 1 17 15 17 1 18 16 18 2 19 16 19 1 20 17 20 1 21 17 21 1 22 18 22 1 23 18 20 1 24 19 23 2 25 22 24 2 26 23 24 1 27 4 25 1 28 6 26 1 29 7 27 1 30 10 28 1 31 10 29 1 32 14 30 1 33 17 31 1 34 19 32 1 35 20 33 1 36 20 34 1 37 21 35 1 38 21 36 1 39 21 37 1 40 22 38 1 41 23 39 1 42 24 40 1 @SUBSTRUCTURE 1 noname 1