# Name: MFCD00005907 # Creating user name: mdl # Creation time: Thu Feb 25 17:34:53 1999 # Modifying user name: mdl # Modification time: Thu Feb 25 17:35:03 1999 @MOLECULE MFCD00005907 44 47 1 0 0 SMALL GASTEIGER **** PHENOLPHTHALEIN_DIPHOSPHATE_TETRASODIUM_SALT @ATOM 1 C1 -18.5816 0.7456 0.8413 C.3 1 <1> 0.1585 2 C2 -18.6255 -0.7626 0.9018 C.ar 1 <1> 0.0140 3 C3 -17.1692 1.2089 0.5756 C.ar 1 <1> -0.0004 4 C4 -19.5219 1.2452 -0.2293 C.ar 1 <1> -0.0004 5 O5 -19.0132 1.2087 2.1236 O.3 1 <1> -0.2829 6 C6 -19.0715 -1.0772 2.1910 C.ar 1 <1> 0.0692 7 C7 -18.3306 -1.7865 -0.0063 C.ar 1 <1> -0.0504 8 C8 -16.7212 2.4265 1.1018 C.ar 1 <1> -0.0462 9 C9 -16.3077 0.4210 -0.1971 C.ar 1 <1> -0.0462 10 C10 -19.7510 0.4741 -1.3751 C.ar 1 <1> -0.0462 11 C11 -20.1645 2.4795 -0.0762 C.ar 1 <1> -0.0462 12 C12 -19.2969 0.1981 2.9074 C.2 1 <1> 0.2815 13 C13 -19.2225 -2.4158 2.5722 C.ar 1 <1> -0.0401 14 C14 -18.4817 -3.1251 0.3750 C.ar 1 <1> -0.0576 15 C15 -15.4118 2.8561 0.8554 C.ar 1 <1> -0.0274 16 C16 -14.9983 0.8506 -0.4435 C.ar 1 <1> -0.0274 17 C17 -20.6228 0.9373 -2.3678 C.ar 1 <1> -0.0274 18 C18 -21.0363 2.9427 -1.0689 C.ar 1 <1> -0.0274 19 O19 -19.6893 0.2941 4.0585 O.2 1 <1> -0.2985 20 C20 -18.9276 -3.4398 1.6642 C.ar 1 <1> -0.0568 21 C21 -14.5503 2.0681 0.0828 C.ar 1 <1> 0.0734 22 C22 -21.2655 2.1716 -2.2147 C.ar 1 <1> 0.0734 23 O23 -13.2689 2.4885 -0.1584 O.3 1 <1> -0.3344 24 O24 -22.1186 2.6249 -3.1861 O.3 1 <1> -0.3344 25 P25 -12.3431 1.5682 -1.0306 P.3 1 <1> 0.0513 26 P26 -22.8139 4.0152 -2.9662 P.3 1 <1> 0.0513 27 O27 -11.0205 2.1946 -1.1697 O.co2 1 <1> -0.6358 28 O28 -12.1931 0.2054 -0.3516 O.co2 1 <1> -0.6358 29 O29 -12.9674 1.3822 -2.4150 O.co2 1 <1> -0.6358 30 O30 -23.6820 4.3159 -4.1138 O.co2 1 <1> -0.6358 31 O31 -23.6550 3.9684 -1.6890 O.co2 1 <1> -0.6358 32 O32 -21.7470 5.1039 -2.8347 O.co2 1 <1> -0.6358 33 H33 -17.9853 -1.5429 -1.0045 H 1 <1> 0.0642 34 H34 -17.3883 3.0366 1.7000 H 1 <1> 0.0660 35 H35 -16.6546 -0.5217 -0.6046 H 1 <1> 0.0660 36 H36 -19.2534 -0.4816 -1.4937 H 1 <1> 0.0660 37 H37 -19.9871 3.0766 0.8110 H 1 <1> 0.0660 38 H38 -19.5678 -2.6594 3.5705 H 1 <1> 0.0650 39 H39 -18.2534 -3.9180 -0.3281 H 1 <1> 0.0638 40 H40 -15.0649 3.7989 1.2628 H 1 <1> 0.0679 41 H41 -14.3313 0.2405 -1.0418 H 1 <1> 0.0679 42 H42 -20.8002 0.3402 -3.2550 H 1 <1> 0.0679 43 H43 -21.5339 3.8984 -0.9503 H 1 <1> 0.0679 44 H44 -19.0445 -4.4763 1.9594 H 1 <1> 0.0638 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 ar 6 2 7 ar 7 3 8 ar 8 3 9 ar 9 4 10 ar 10 4 11 ar 11 5 12 1 12 6 13 ar 13 7 14 ar 14 8 15 ar 15 9 16 ar 16 10 17 ar 17 11 18 ar 18 12 19 2 19 13 20 ar 20 15 21 ar 21 17 22 ar 22 21 23 1 23 22 24 1 24 23 25 1 25 24 26 1 26 25 27 1 27 25 28 1 28 25 29 1 29 26 30 1 30 26 31 1 31 26 32 1 32 6 12 1 33 14 20 ar 34 16 21 ar 35 18 22 ar 36 7 33 1 37 8 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 14 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 20 44 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT