@MOLECULE 71498955 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.6093 -1.8993 -1.5157 Cl 1 noname -0.0851 2 N1 2.0281 -0.5922 -0.4739 N.3 1 noname -0.2931 3 N2 3.8257 -1.6184 -2.5395 N.3 1 noname -0.2986 4 C1 0.9554 0.4535 -0.6226 C.3 1 noname 0.0362 5 C2 2.8641 -2.6098 -1.8758 C.3 1 noname 0.0279 6 C3 1.6905 -1.8851 -1.1329 C.3 1 noname 0.0169 7 C4 1.2545 1.4244 0.5059 C.3 1 noname -0.0223 8 C5 0.0870 1.6989 1.4642 C.3 1 noname 0.0440 9 C6 3.4631 -0.1149 -0.5915 C.3 1 noname 0.0117 10 C7 -0.4396 0.1462 -0.2813 C.2 1 noname -0.0338 11 C8 3.9748 -0.2358 -2.0280 C.3 1 noname 0.0113 12 C9 -0.8642 0.6951 0.9329 C.2 1 noname -0.0391 13 C10 2.2676 -3.7717 -2.7110 C.3 1 noname -0.0457 14 C11 3.6851 -3.3936 -0.8265 C.3 1 noname -0.0457 15 C12 -0.3811 3.1441 1.4145 C.2 1 noname -0.0532 16 C13 -1.3220 -0.5944 -1.0894 C.2 1 noname -0.0171 17 C14 3.9151 -1.3682 -3.9839 C.3 1 noname -0.0127 18 C15 -2.0874 0.2664 1.4809 C.2 1 noname -0.0455 19 C16 -2.5656 -0.9664 -0.5731 C.2 1 noname -0.0138 20 C17 -2.9285 -0.5681 0.7218 C.2 1 noname -0.0260 21 C18 -1.4457 3.5541 2.2692 C.2 1 noname -0.0585 22 C19 0.1651 4.1697 0.5680 C.2 1 noname -0.0585 23 C20 -1.9160 4.8760 2.2320 C.2 1 noname -0.0615 24 C21 -0.3089 5.4797 0.4987 C.2 1 noname -0.0615 25 C22 -1.3567 5.8346 1.3501 C.2 1 noname -0.0649 26 H1 0.9977 0.9166 -1.6313 H 1 noname 0.0518 27 H2 0.9351 -1.6820 -1.8875 H 1 noname 0.0449 28 H3 1.1914 -2.4927 -0.3611 H 1 noname 0.0449 29 H4 1.5953 2.2285 -0.1029 H 1 noname 0.0295 30 H5 2.0708 0.9355 1.0376 H 1 noname 0.0295 31 H6 0.4310 1.4092 2.4765 H 1 noname 0.0402 32 H7 3.5280 0.9243 -0.2689 H 1 noname 0.0444 33 H8 4.0792 -0.7985 -0.0072 H 1 noname 0.0444 34 H9 3.4220 0.4505 -2.6695 H 1 noname 0.0444 35 H10 5.0126 0.0830 -2.1239 H 1 noname 0.0444 36 H11 1.6106 -4.3718 -2.0813 H 1 noname 0.0249 37 H12 1.6976 -3.3637 -3.5458 H 1 noname 0.0249 38 H13 3.0749 -4.3964 -3.0930 H 1 noname 0.0249 39 H14 3.0398 -4.1151 -0.3254 H 1 noname 0.0249 40 H15 4.0930 -2.6993 -0.0919 H 1 noname 0.0249 41 H16 4.5013 -3.9190 -1.3224 H 1 noname 0.0249 42 H17 -1.0660 -0.8624 -2.0322 H 1 noname 0.0641 43 H18 4.6811 -0.6169 -4.1758 H 1 noname 0.0394 44 H19 2.9536 -1.0088 -4.3506 H 1 noname 0.0394 45 H20 4.1769 -2.2934 -4.4973 H 1 noname 0.0394 46 H21 -2.3687 0.5580 2.4095 H 1 noname 0.0626 47 H22 -3.8225 -0.8617 1.1066 H 1 noname 0.0638 48 H23 -1.8861 2.8848 2.9353 H 1 noname 0.0625 49 H24 0.9408 4.0715 -0.0725 H 1 noname 0.0625 50 H25 -2.6720 5.1836 2.8385 H 1 noname 0.0622 51 H26 0.1371 6.1402 -0.1691 H 1 noname 0.0622 52 H27 -1.6591 6.8003 1.2920 H 1 noname 0.0622 @BOND 1 1 19 1 2 4 2 1 3 2 6 1 4 2 9 1 5 3 5 1 6 3 11 1 7 3 17 1 8 4 7 1 9 4 10 1 10 4 26 1 11 5 6 1 12 5 13 1 13 5 14 1 14 6 27 1 15 6 28 1 16 7 8 1 17 7 29 1 18 7 30 1 19 8 12 1 20 8 15 1 21 8 31 1 22 9 11 1 23 9 32 1 24 9 33 1 25 10 12 2 26 10 16 1 27 11 34 1 28 11 35 1 29 12 18 1 30 13 36 1 31 13 37 1 32 13 38 1 33 14 39 1 34 14 40 1 35 14 41 1 36 15 21 2 37 15 22 1 38 16 19 2 39 16 42 1 40 17 43 1 41 17 44 1 42 17 45 1 43 18 20 2 44 18 46 1 45 19 20 1 46 20 47 1 47 21 23 1 48 21 48 1 49 22 24 2 50 22 49 1 51 23 25 2 52 23 50 1 53 24 25 1 54 24 51 1 55 25 52 1 @SUBSTRUCTURE 1 noname 1