@MOLECULE DB07270 45 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.8067 1.3601 2.9931 Cl 1 noname -0.0644 2 C1 2.6146 2.8334 2.8425 C.2 1 noname 0.0592 3 C2 2.8828 3.3532 1.5815 C.2 1 noname 0.0578 4 C3 3.0121 3.5274 3.9793 C.2 1 noname 0.0040 5 S1 2.3881 2.4894 0.1666 S 1 noname -0.0709 6 C4 3.5485 4.5671 1.4575 C.2 1 noname 0.0539 7 C5 3.6778 4.7413 3.8552 C.2 1 noname 0.0115 8 O1 2.9128 3.2484 -1.1282 O.2 1 noname -0.1908 9 O2 0.8008 2.4054 0.1249 O.2 1 noname -0.1908 10 N1 3.0302 0.9374 0.2049 N.3 1 noname 0.1456 11 C6 3.9460 5.2611 2.5943 C.2 1 noname 0.0121 12 C7 2.5317 0.2226 -0.8130 C.2 1 noname 0.1434 13 Cl2 4.7540 6.7344 2.4437 Cl 1 noname -0.0815 14 O3 1.6432 0.6922 -1.7293 O.3 1 noname -0.3254 15 N2 2.8407 -1.0670 -1.0739 N.2 1 noname -0.1863 16 C8 1.3855 -0.3282 -2.5788 C.2 1 noname 0.0456 17 C9 2.1218 -1.4414 -2.1430 C.2 1 noname 0.0547 18 C10 0.4882 -0.3938 -3.6889 C.2 1 noname 0.0303 19 C11 1.9823 -2.7290 -2.7537 C.2 1 noname 0.0270 20 C12 -0.2214 0.7191 -4.1248 C.2 1 noname -0.0421 21 C13 0.3604 -1.6651 -4.3259 C.2 1 noname 0.0038 22 C14 1.0820 -2.8126 -3.8581 C.2 1 noname 0.0246 23 C15 0.3148 1.9915 -3.9652 C.2 1 noname -0.0504 24 C16 -1.4672 0.5596 -4.7203 C.2 1 noname -0.0723 25 O4 0.9058 -3.9995 -4.4766 O.3 1 noname -0.2746 26 C17 -0.3947 3.1045 -4.4011 C.2 1 noname -0.0310 27 C18 -2.1768 1.6726 -5.1562 C.2 1 noname -0.0596 28 C19 -0.1586 -4.7041 -3.8544 C.3 1 noname 0.0423 29 N3 0.1222 4.3311 -4.2472 N.3 1 noname -0.1552 30 C20 -1.6405 2.9450 -4.9966 C.2 1 noname -0.0633 31 H1 2.8018 3.1197 4.9681 H 1 noname 0.0639 32 H2 3.7588 4.9748 0.4687 H 1 noname 0.0655 33 H3 3.9895 5.2855 4.7467 H 1 noname 0.0638 34 H4 3.6828 0.4586 0.8090 H 1 noname 0.1543 35 H5 2.5324 -3.5997 -2.3968 H 1 noname 0.0673 36 H6 -0.3014 -1.7616 -5.1866 H 1 noname 0.0657 37 H7 1.2918 2.1166 -3.4982 H 1 noname 0.0645 38 H8 -1.8877 -0.4382 -4.8455 H 1 noname 0.0629 39 H9 -3.1537 1.5475 -5.6231 H 1 noname 0.0623 40 H10 -0.0554 -4.6358 -2.7714 H 1 noname 0.0535 41 H11 -1.1099 -4.2666 -4.1570 H 1 noname 0.0535 42 H12 -0.1274 -5.7508 -4.1570 H 1 noname 0.0535 43 H13 1.1231 4.4537 -4.1892 H 1 noname 0.1242 44 H14 -0.4890 5.1331 -4.1892 H 1 noname 0.1242 45 H15 -2.1969 3.8177 -5.3384 H 1 noname 0.0639 @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 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 14 16 1 17 15 17 1 18 16 18 1 19 16 17 2 20 17 19 1 21 18 20 1 22 18 21 2 23 19 22 2 24 20 23 2 25 20 24 1 26 21 22 1 27 22 25 1 28 23 26 1 29 24 27 2 30 25 28 1 31 26 29 1 32 26 30 2 33 27 30 1 34 4 31 1 35 6 32 1 36 7 33 1 37 10 34 1 38 19 35 1 39 21 36 1 40 23 37 1 41 24 38 1 42 27 39 1 43 28 40 1 44 28 41 1 45 28 42 1 46 29 43 1 47 29 44 1 48 30 45 1 @SUBSTRUCTURE 1 noname 1