@MOLECULE 76971805 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.9309 -1.2289 -3.6607 Cl 1 noname -0.0845 2 O1 0.7263 -7.5765 0.7191 O.3 1 noname -0.3786 3 O2 -0.9297 -1.6743 1.0390 O.3 1 noname -0.3673 4 N1 -1.1992 -5.3046 0.6291 N.3 1 noname -0.2964 5 C1 -1.1708 -6.2189 1.7851 C.3 1 noname 0.0220 6 C2 -0.2527 -5.5705 -0.5066 C.3 1 noname 0.0220 7 C3 -1.0111 -4.0268 1.3190 C.3 1 noname 0.0220 8 C4 0.3201 -7.0215 -0.5676 C.3 1 noname 0.0595 9 C5 0.0872 -7.1097 1.9447 C.3 1 noname 0.0595 10 C6 -1.4609 -2.8682 0.4681 C.3 1 noname 0.0607 11 C7 -0.7930 -0.6047 0.0629 C.3 1 noname 0.1077 12 C8 0.3498 -0.8711 -0.8980 C.2 1 noname -0.0363 13 C9 -0.6620 0.6913 0.8104 C.2 1 noname -0.0404 14 C10 1.5704 -1.4863 -0.4326 C.2 1 noname -0.0372 15 C11 0.2749 -0.3925 -2.2569 C.2 1 noname -0.0372 16 C12 -1.6947 1.0566 1.7516 C.2 1 noname -0.0477 17 C13 0.4549 1.5896 0.6105 C.2 1 noname -0.0477 18 C14 2.6943 -1.6065 -1.3054 C.2 1 noname -0.0233 19 C15 1.3945 -0.5156 -3.1348 C.2 1 noname -0.0233 20 C16 -1.6134 2.2850 2.4818 C.2 1 noname -0.0580 21 C17 0.5375 2.8201 1.3364 C.2 1 noname -0.0580 22 C18 2.5934 -1.1099 -2.6394 C.2 1 noname -0.0119 23 C19 -0.4997 3.1394 2.2579 C.2 1 noname -0.0610 24 H1 -0.7425 -5.3332 -1.4510 H 1 noname 0.0454 25 H2 0.5887 -4.8942 -0.3557 H 1 noname 0.0454 26 H3 -2.0616 -6.8469 1.7735 H 1 noname 0.0454 27 H4 -1.2544 -5.6241 2.6946 H 1 noname 0.0454 28 H5 -1.5735 -4.0318 2.2527 H 1 noname 0.0454 29 H6 0.0378 -3.8854 1.5798 H 1 noname 0.0454 30 H7 -0.4115 -7.6816 -1.0334 H 1 noname 0.0579 31 H8 1.1672 -7.0452 -1.2532 H 1 noname 0.0579 32 H9 -0.1506 -7.9640 2.5786 H 1 noname 0.0579 33 H10 0.8280 -6.4706 2.4252 H 1 noname 0.0579 34 H11 -2.5497 -2.8181 0.4688 H 1 noname 0.0580 35 H12 -1.0913 -2.9495 -0.5541 H 1 noname 0.0580 36 H13 -1.7475 -0.5408 -0.4977 H 1 noname 0.0706 37 H14 1.6301 -1.8364 0.5235 H 1 noname 0.0627 38 H15 -0.5862 0.0380 -2.5940 H 1 noname 0.0627 39 H16 -2.4891 0.4337 1.8973 H 1 noname 0.0626 40 H17 1.1893 1.3437 -0.0533 H 1 noname 0.0626 41 H18 3.5575 -2.0415 -0.9797 H 1 noname 0.0638 42 H19 1.3381 -0.1848 -4.0980 H 1 noname 0.0638 43 H20 -2.3402 2.5422 3.1497 H 1 noname 0.0622 44 H21 1.3233 3.4553 1.1965 H 1 noname 0.0622 45 H22 -0.4413 4.0152 2.7775 H 1 noname 0.0622 @BOND 1 1 22 1 2 2 8 1 3 2 9 1 4 3 10 1 5 11 3 1 6 4 5 1 7 4 6 1 8 4 7 1 9 5 9 1 10 5 26 1 11 5 27 1 12 6 8 1 13 6 24 1 14 6 25 1 15 7 10 1 16 7 28 1 17 7 29 1 18 8 30 1 19 8 31 1 20 9 32 1 21 9 33 1 22 10 34 1 23 10 35 1 24 11 12 1 25 11 13 1 26 11 36 1 27 12 14 2 28 12 15 1 29 13 16 2 30 13 17 1 31 14 18 1 32 14 37 1 33 15 19 2 34 15 38 1 35 16 20 1 36 16 39 1 37 17 21 2 38 17 40 1 39 18 22 2 40 18 41 1 41 19 22 1 42 19 42 1 43 20 23 2 44 20 43 1 45 21 23 1 46 21 44 1 47 23 45 1 @SUBSTRUCTURE 1 noname 1