@MOLECULE DB01362 60 60 1 SMALL USER_CHARGES @ATOM 1 I1 2.2125 0.0832 -2.7501 I 1 noname -0.0416 2 C1 0.8406 -0.3076 -1.2362 C.2 1 noname 0.0629 3 C2 1.2517 -0.3874 0.1449 C.2 1 noname 0.0590 4 C3 -0.5359 -0.3605 -1.6296 C.2 1 noname 0.0607 5 N1 2.6356 -0.5467 0.5144 N.3 1 noname -0.1181 6 C4 0.1797 -0.3140 1.1036 C.2 1 noname 0.0629 7 C5 -1.5530 -0.1952 -0.6586 C.2 1 noname 0.0634 8 C6 -0.9007 -0.5558 -2.9995 C.2 1 noname 0.0291 9 C7 3.5403 -1.4091 -0.1519 C.2 1 noname 0.1333 10 C8 3.2572 0.0683 1.6883 C.3 1 noname 0.0393 11 I2 0.4679 -0.7851 3.1108 I 1 noname -0.0416 12 C9 -1.1764 -0.0901 0.7027 C.2 1 noname 0.0607 13 I3 -3.5739 -0.0959 -1.1564 I 1 noname -0.0425 14 O1 -0.3596 -1.4673 -3.6730 O.2 1 noname -0.2931 15 N2 -1.8298 0.1938 -3.6487 N.3 1 noname -0.0736 16 O2 4.7890 -1.2341 -0.1821 O.2 1 noname -0.2754 17 C10 3.1446 -2.6198 -0.8879 C.3 1 noname 0.0101 18 C11 3.0132 1.5278 2.0860 C.3 1 noname 0.0907 19 C12 -2.1810 0.2160 1.6588 C.2 1 noname 0.0291 20 C13 -2.1274 -0.0689 -5.0017 C.3 1 noname 0.0314 21 O3 3.4340 2.3821 1.0326 O.3 1 noname -0.3892 22 C14 3.8078 1.8509 3.3529 C.3 1 noname 0.0705 23 O4 -2.1889 1.3386 2.2062 O.2 1 noname -0.2931 24 N3 -3.2023 -0.5953 1.9692 N.3 1 noname -0.0736 25 C15 -3.1981 0.9100 -5.4877 C.3 1 noname 0.0901 26 O5 3.5816 3.2035 3.7215 O.3 1 noname -0.3935 27 C16 -4.1498 -0.1981 2.9349 C.3 1 noname 0.0314 28 O6 -3.4978 0.6455 -6.8503 O.3 1 noname -0.3893 29 C17 -2.6801 2.3429 -5.3483 C.3 1 noname 0.0704 30 C18 -5.2017 -1.2969 3.0994 C.3 1 noname 0.0901 31 O7 -3.6739 3.2514 -5.7994 O.3 1 noname -0.3935 32 O8 -6.1559 -0.8969 4.0720 O.3 1 noname -0.3893 33 C19 -4.5217 -2.5900 3.5538 C.3 1 noname 0.0704 34 O9 -5.4979 -3.6098 3.7065 O.3 1 noname -0.3935 35 H1 2.8507 -0.5191 2.5116 H 1 noname 0.0467 36 H2 4.3203 0.0149 1.4537 H 1 noname 0.0467 37 H3 -2.2903 0.9318 -3.1356 H 1 noname 0.1314 38 H4 2.8872 -3.4076 -0.1800 H 1 noname 0.0324 39 H5 2.2808 -2.3980 -1.5146 H 1 noname 0.0324 40 H6 3.9727 -2.9509 -1.5146 H 1 noname 0.0324 41 H7 1.9511 1.7332 2.2200 H 1 noname 0.0638 42 H8 -1.2056 0.1384 -5.5453 H 1 noname 0.0460 43 H9 -2.5535 -1.0721 -5.0139 H 1 noname 0.0460 44 H10 3.7308 1.8517 0.2896 H 1 noname 0.2106 45 H11 3.3991 1.2550 4.1690 H 1 noname 0.0591 46 H12 4.8688 1.7889 3.1111 H 1 noname 0.0591 47 H13 -3.2565 -1.4819 1.4884 H 1 noname 0.1314 48 H14 -4.1367 0.7720 -4.9509 H 1 noname 0.0638 49 H15 3.5694 3.2766 4.6786 H 1 noname 0.2101 50 H16 -3.5935 -0.1177 3.8688 H 1 noname 0.0460 51 H17 -4.6392 0.6806 2.5146 H 1 noname 0.0460 52 H18 -3.5291 -0.3034 -6.9927 H 1 noname 0.2106 53 H19 -2.5533 2.5543 -4.2865 H 1 noname 0.0591 54 H20 -1.8408 2.4666 -6.0327 H 1 noname 0.0591 55 H21 -5.7680 -1.4467 2.1802 H 1 noname 0.0638 56 H22 -4.1100 3.6502 -5.0428 H 1 noname 0.2101 57 H23 -5.7992 -1.0464 4.9507 H 1 noname 0.2106 58 H24 -3.8699 -2.9296 2.7488 H 1 noname 0.0591 59 H25 -4.1150 -2.4250 4.5515 H 1 noname 0.0591 60 H26 -5.6506 -3.7693 4.6407 H 1 noname 0.2101 @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 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 2 12 7 13 1 13 7 12 1 14 8 14 2 15 8 15 1 16 9 16 2 17 9 17 1 18 10 18 1 19 12 19 1 20 15 20 1 21 18 21 1 22 18 22 1 23 19 23 2 24 19 24 1 25 20 25 1 26 22 26 1 27 24 27 1 28 25 28 1 29 25 29 1 30 27 30 1 31 29 31 1 32 30 32 1 33 30 33 1 34 33 34 1 35 10 35 1 36 10 36 1 37 15 37 1 38 17 38 1 39 17 39 1 40 17 40 1 41 18 41 1 42 20 42 1 43 20 43 1 44 21 44 1 45 22 45 1 46 22 46 1 47 24 47 1 48 25 48 1 49 26 49 1 50 27 50 1 51 27 51 1 52 28 52 1 53 29 53 1 54 29 54 1 55 30 55 1 56 31 56 1 57 32 57 1 58 33 58 1 59 33 59 1 60 34 60 1 @SUBSTRUCTURE 1 noname 1