@MOLECULE 57389999 42 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.4937 -5.8861 -5.9556 Cl 1 noname -0.0830 2 O1 1.6485 1.5515 0.7797 O.3 1 noname -0.3286 3 O2 4.9792 -0.3072 -1.7877 O.2 1 noname -0.2977 4 N1 1.6885 -1.7122 -0.7899 N.2 1 noname -0.2528 5 N2 0.6955 2.4162 0.8718 N.2 1 noname -0.1575 6 N3 3.6616 1.4619 -1.3788 N.3 1 noname -0.0902 7 C1 2.0104 -0.8245 0.2373 C.3 1 noname 0.1086 8 C2 1.1563 0.3724 0.3405 C.2 1 noname 0.1018 9 C3 -0.2192 0.4881 0.1184 C.2 1 noname 0.0817 10 C4 -1.1218 -0.5263 -0.3989 C.2 1 noname -0.0125 11 C5 -0.7331 -1.7149 -1.1832 C.2 1 noname -0.0070 12 C6 3.5429 -0.5101 0.1604 C.3 1 noname 0.0497 13 C7 0.6483 -2.1609 -1.4240 C.2 1 noname 0.0021 14 C8 -0.4466 1.8387 0.5038 C.2 1 noname 0.0831 15 C9 -2.5198 -0.2955 -0.1693 C.2 1 noname -0.0296 16 C10 1.0712 -3.1279 -2.4076 C.2 1 noname -0.0263 17 C11 -1.8584 -2.4279 -1.7657 C.2 1 noname -0.0301 18 C12 -1.6200 2.7154 0.5578 C.3 1 noname 0.0517 19 C13 4.1076 0.2354 -1.0748 C.2 1 noname 0.0337 20 C14 -3.5621 -1.0440 -0.7325 C.2 1 noname -0.0479 21 C15 -3.2203 -2.1162 -1.5590 C.2 1 noname -0.0434 22 C16 2.0697 -2.8234 -3.4125 C.2 1 noname -0.0249 23 C17 0.4707 -4.4295 -2.4086 C.2 1 noname -0.0249 24 C18 2.2617 -3.7080 -4.5225 C.2 1 noname -0.0192 25 C19 0.6359 -5.2982 -3.5115 C.2 1 noname -0.0192 26 C20 1.4868 -4.9053 -4.5724 C.2 1 noname -0.0049 27 H1 1.8834 -1.3666 1.1746 H 1 noname 0.0630 28 H2 3.8541 0.0049 1.0693 H 1 noname 0.0387 29 H3 4.0599 -1.4696 0.1529 H 1 noname 0.0387 30 H4 -2.8575 0.4441 0.4360 H 1 noname 0.0629 31 H5 -1.7596 -3.2150 -2.3990 H 1 noname 0.0629 32 H6 -1.7609 3.0714 1.5784 H 1 noname 0.0296 33 H7 -2.5031 2.1604 0.2414 H 1 noname 0.0296 34 H8 -1.4685 3.5665 -0.1061 H 1 noname 0.0296 35 H9 -4.5378 -0.8133 -0.5448 H 1 noname 0.0622 36 H10 -3.9485 -2.6700 -2.0100 H 1 noname 0.0622 37 H11 2.6358 -1.9790 -3.3294 H 1 noname 0.0630 38 H12 -0.0811 -4.7318 -1.6057 H 1 noname 0.0630 39 H13 2.9340 -3.4881 -5.2574 H 1 noname 0.0638 40 H14 0.1495 -6.1942 -3.5424 H 1 noname 0.0638 41 H15 2.9852 1.8830 -0.8255 H 1 noname 0.1271 42 H16 4.0151 1.9287 -2.1521 H 1 noname 0.1271 @BOND 1 1 26 1 2 2 5 1 3 2 8 1 4 3 19 2 5 4 7 1 6 4 13 2 7 5 14 2 8 6 19 1 9 6 41 1 10 6 42 1 11 7 8 1 12 7 12 1 13 7 27 1 14 8 9 2 15 9 10 1 16 9 14 1 17 10 11 1 18 10 15 2 19 11 13 1 20 11 17 2 21 12 19 1 22 12 28 1 23 12 29 1 24 13 16 1 25 14 18 1 26 15 20 1 27 15 30 1 28 16 22 2 29 16 23 1 30 17 21 1 31 17 31 1 32 18 32 1 33 18 33 1 34 18 34 1 35 20 21 2 36 20 35 1 37 21 36 1 38 22 24 1 39 22 37 1 40 23 25 2 41 23 38 1 42 24 26 2 43 24 39 1 44 25 26 1 45 25 40 1 @SUBSTRUCTURE 1 noname 1