@MOLECULE 50089305 43 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.4223 7.4834 1.0203 Cl 1 noname -0.0354 2 C1 6.1338 6.7735 -0.4826 C.2 1 noname 0.0586 3 N1 6.9649 7.0292 -1.5356 N.2 1 noname -0.2187 4 C2 5.0259 5.9058 -0.6629 C.2 1 noname 0.0449 5 C3 6.7798 6.4627 -2.7679 C.2 1 noname 0.0104 6 N2 4.1333 5.7553 0.3188 N.3 1 noname 0.0976 7 C4 4.8103 5.3262 -1.9366 C.2 1 noname 0.0034 8 C5 5.6977 5.5818 -3.0271 C.2 1 noname 0.0000 9 S1 2.8454 6.8980 0.3755 S 1 noname -0.0735 10 C6 5.5426 5.0187 -4.3173 C.2 1 noname 0.0438 11 O1 1.9535 6.6660 -0.9301 O.2 1 noname -0.1895 12 O2 3.5223 8.3496 0.3797 O.2 1 noname -0.1895 13 C7 2.0179 6.5491 1.8637 C.2 1 noname 0.0885 14 S2 6.7108 4.6122 -5.5706 S.3 1 noname -0.1688 15 C8 4.3213 4.6830 -4.8800 C.2 1 noname 0.0185 16 S3 2.6940 6.8801 3.4479 S.3 1 noname -0.1230 17 C9 0.9682 5.6368 2.0504 C.2 1 noname 0.0529 18 C10 5.5394 4.0306 -6.7504 C.2 1 noname 0.0816 19 C11 4.2696 4.1500 -6.1631 C.2 1 noname 0.0533 20 C12 1.8126 5.6126 4.3297 C.2 1 noname 0.0908 21 C13 0.9016 5.1333 3.3654 C.2 1 noname 0.0274 22 N3 5.7242 3.5511 -8.0042 N.2 1 noname -0.1888 23 C14 3.1194 3.7315 -6.9197 C.2 1 noname 0.0479 24 Cl2 2.0157 5.1076 5.9265 Cl 1 noname -0.0469 25 C15 4.6480 3.1582 -8.7494 C.2 1 noname 0.0623 26 N4 3.4060 3.2619 -8.1843 N.2 1 noname -0.2077 27 C16 1.7320 3.7703 -6.4454 C.2 1 noname -0.0090 28 C17 0.6610 3.3238 -7.3049 C.2 1 noname 0.0018 29 C18 1.3948 4.2475 -5.1217 C.2 1 noname 0.0018 30 C19 -0.6882 3.3661 -6.8376 C.2 1 noname 0.0059 31 C20 0.0554 4.2881 -4.6635 C.2 1 noname 0.0059 32 N5 -0.8956 3.8442 -5.5554 N.2 1 noname -0.2437 33 H1 7.4986 6.7145 -3.5477 H 1 noname 0.0846 34 H2 4.3770 4.9580 0.8890 H 1 noname 0.1507 35 H3 3.9488 4.6739 -2.0797 H 1 noname 0.0648 36 H4 3.4027 4.8379 -4.3140 H 1 noname 0.0645 37 H5 0.2775 5.3494 1.2576 H 1 noname 0.0648 38 H6 0.1564 4.3842 3.6328 H 1 noname 0.0647 39 H7 4.7761 2.7746 -9.7616 H 1 noname 0.1062 40 H8 0.8714 2.9541 -8.3085 H 1 noname 0.0645 41 H9 2.1782 4.5887 -4.4450 H 1 noname 0.0645 42 H10 -1.5355 3.0428 -7.4423 H 1 noname 0.0839 43 H11 -0.2294 4.6435 -3.6732 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 10 15 2 16 13 16 1 17 13 17 2 18 14 18 1 19 15 19 1 20 16 20 1 21 17 21 1 22 18 22 1 23 18 19 2 24 19 23 1 25 20 24 1 26 20 21 2 27 22 25 2 28 23 26 2 29 23 27 1 30 25 26 1 31 27 28 2 32 27 29 1 33 28 30 1 34 29 31 2 35 30 32 2 36 31 32 1 37 5 33 1 38 6 34 1 39 7 35 1 40 15 36 1 41 17 37 1 42 21 38 1 43 25 39 1 44 28 40 1 45 29 41 1 46 30 42 1 47 31 43 1 @SUBSTRUCTURE 1 noname 1