@MOLECULE DB07093 33 35 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.9217 -2.5390 0.6512 Cl 1 noname -0.0815 2 C1 -2.0232 -1.1250 0.4530 C.2 1 noname 0.0045 3 C2 -0.6059 -1.2122 0.2889 C.2 1 noname 0.0232 4 C3 -2.6941 0.1385 0.4524 C.2 1 noname -0.0127 5 C4 0.1086 -0.0004 0.1016 C.2 1 noname 0.0399 6 C5 -2.0008 1.3626 0.2312 C.2 1 noname -0.0018 7 N1 1.4642 0.0545 -0.0189 N.2 1 noname -0.2003 8 C6 -0.5966 1.2363 0.0159 C.2 1 noname 0.0494 9 C7 1.9539 1.2799 -0.2984 C.2 1 noname 0.0880 10 S1 0.6017 2.4063 -0.4559 S.3 1 noname -0.1595 11 C8 3.3821 1.6769 -0.2144 C.3 1 noname 0.0674 12 N2 3.7255 2.6446 0.8151 N.3 1 noname 0.0872 13 C9 5.0267 3.0935 0.9100 C.2 1 noname 0.0308 14 C10 2.7806 3.1437 1.7075 C.2 1 noname 0.0654 15 O1 5.9144 2.6661 0.1407 O.2 1 noname -0.2792 16 N3 5.3167 4.0307 1.8829 N.3 1 noname 0.0283 17 O2 1.6214 2.6854 1.6142 O.2 1 noname -0.2884 18 C11 3.0013 4.1169 2.7083 C.2 1 noname 0.0386 19 C12 4.3486 4.5271 2.7374 C.2 1 noname -0.0469 20 C13 6.6417 4.4960 2.0088 C.3 1 noname 0.0976 21 C14 7.3693 3.6452 2.9461 C.2 1 noname 0.1427 22 O3 8.3873 3.0263 2.5676 O.2 1 noname -0.2504 23 O4 6.9426 3.5268 4.2214 O.3 1 noname -0.2146 24 H1 -0.0872 -2.1707 0.3059 H 1 noname 0.0661 25 H2 -3.7697 0.1695 0.6264 H 1 noname 0.0638 26 H3 -2.5085 2.3271 0.2269 H 1 noname 0.0638 27 H4 3.9239 0.7721 0.0611 H 1 noname 0.0517 28 H5 3.6041 2.1799 -1.1555 H 1 noname 0.0517 29 H6 2.2292 4.5026 3.3741 H 1 noname 0.0685 30 H7 4.6615 5.2749 3.4661 H 1 noname 0.0758 31 H8 7.1024 4.3693 1.0291 H 1 noname 0.0548 32 H9 6.5740 5.4882 2.4550 H 1 noname 0.0548 33 H10 6.8666 2.5971 4.4484 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 2 10 8 10 1 11 9 11 1 12 9 10 1 13 11 12 1 14 12 13 1 15 12 14 1 16 13 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 16 19 1 21 16 20 1 22 18 19 2 23 20 21 1 24 21 22 2 25 21 23 1 26 3 24 1 27 4 25 1 28 6 26 1 29 11 27 1 30 11 28 1 31 18 29 1 32 19 30 1 33 20 31 1 34 20 32 1 35 23 33 1 @SUBSTRUCTURE 1 noname 1