Fluorescein derivative
                    3D
 Schrodinger Suite 2023-1.
 40 44  0  0  1  0            999 V2000
   -4.7994   -0.5301    1.2962 O   0  0  0  0  0  0
   -2.8057    2.3102    0.7753 O   0  0  0  0  0  0
   -6.0301   -2.2672    2.0920 O   0  0  0  0  0  0
   -4.3814    0.0150    0.0489 C   0  0  0  0  0  0
   -4.9926   -0.9079   -0.9796 C   0  0  0  0  0  0
   -2.8403   -0.0082    0.0483 C   0  0  0  0  0  0
   -4.9365    1.4512   -0.0162 C   0  0  0  0  0  0
   -5.6956   -1.8904   -0.3094 C   0  0  0  0  0  0
   -2.1455    1.1643    0.3934 C   0  0  0  0  0  0
   -4.0925    2.5198    0.3341 C   0  0  0  0  0  0
   -5.5667   -1.6417    1.1408 C   0  0  0  0  0  0
   -4.9504   -0.9048   -2.3741 C   0  0  0  0  0  0
   -2.0773   -1.1254   -0.3275 C   0  0  0  0  0  0
   -6.2318    1.7672   -0.4562 C   0  0  0  0  0  0
   -0.7538    1.2350    0.3353 C   0  0  0  0  0  0
   -4.5059    3.8469    0.2208 C   0  0  0  0  0  0
   -6.3709   -2.8920   -1.0068 C   0  0  0  0  0  0
   -0.0217    0.1117   -0.0429 C   0  0  0  0  0  0
   -5.7960    4.1320   -0.2204 C   0  0  0  0  0  0
   -5.6225   -1.9016   -3.0844 C   0  0  0  0  0  0
   -0.6838   -1.0707   -0.3693 C   0  0  0  0  0  0
   -6.6611    3.0911   -0.5543 C   0  0  0  0  0  0
   -6.3405   -2.9081   -2.4117 C   0  0  0  0  0  0
    1.3454    0.1694   -0.0939 O   0  0  0  0  0  0
   -6.2132    5.4318   -0.3262 O   0  0  0  0  0  0
   -7.0699   -3.9924   -3.1702 C   0  0  0  0  0  0
   -6.9700   -3.9153   -4.5304 O   0  0  0  0  0  0
   -7.7058   -4.8788   -2.6008 O   0  0  0  0  0  0
   -4.4052   -0.1418   -2.9099 H   0  0  0  0  0  0
   -2.5675   -2.0496   -0.5965 H   0  0  0  0  0  0
   -6.9168    0.9788   -0.7320 H   0  0  0  0  0  0
   -0.2467    2.1541    0.5914 H   0  0  0  0  0  0
   -3.8309    4.6490    0.4826 H   0  0  0  0  0  0
   -6.9147   -3.6513   -0.4613 H   0  0  0  0  0  0
   -5.5740   -1.8766   -4.1637 H   0  0  0  0  0  0
   -0.1235   -1.9464   -0.6631 H   0  0  0  0  0  0
   -7.6633    3.3033   -0.8972 H   0  0  0  0  0  0
    1.7437   -0.6612   -0.3636 H   0  0  0  0  0  0
   -7.1182    5.5082   -0.6366 H   0  0  0  0  0  0
   -7.4466   -4.6232   -4.9690 H   0  0  0  0  0  0
  1  4  1  0  0  0
  1 11  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3 11  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  5  8  2  0  0  0
  5 12  1  0  0  0
  6  9  2  0  0  0
  6 13  1  0  0  0
  7 10  2  0  0  0
  7 14  1  0  0  0
  8 11  1  0  0  0
  8 17  1  0  0  0
  9 15  1  0  0  0
 10 16  1  0  0  0
 12 20  2  0  0  0
 12 29  1  0  0  0
 13 21  2  0  0  0
 13 30  1  0  0  0
 14 22  2  0  0  0
 14 31  1  0  0  0
 15 18  2  0  0  0
 15 32  1  0  0  0
 16 19  2  0  0  0
 16 33  1  0  0  0
 17 23  2  0  0  0
 17 34  1  0  0  0
 18 21  1  0  0  0
 18 24  1  0  0  0
 19 22  1  0  0  0
 19 25  1  0  0  0
 20 23  1  0  0  0
 20 35  1  0  0  0
 21 36  1  0  0  0
 22 37  1  0  0  0
 23 26  1  0  0  0
 24 38  1  0  0  0
 25 39  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 27 40  1  0  0  0
M  END
> <i_m_stars>
0

> <s_m_entry_id>
30

> <s_m_entry_name>
Structure11

> <PUBCHEM_COMPOUND_CID>
56846372

> <PUBCHEM_HEAVY_ATOM_COUNT>
64

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <s_m_Source_Path>
D:\Schrodinger_2023-1\projects\ligprep_1

> <s_m_Source_File>
ligprep_1-out.maegz

> <i_m_Source_File_Index>
1

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAAAAAAASJAAAA0aMGDAAAAAEiRVAAAHgAACAAADEyBmAQyzoMABgCIAiTSSACCCAAlIgAIiAEObMgMJzLEtZuGeSjnwBlI+Yea/v/OyAACAgAYAACQAAQEADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3',6'-bis(dimethylamino)-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-carboxylic acid;3',6'-bis(dimethylamino)-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3',6'-bis(dimethylamino)-1-oxo-5-spiro[isobenzofuran-3,9'-xanthene]carboxylic acid;3',6'-bis(dimethylamino)-3-oxo-5-spiro[isobenzofuran-1,9'-xanthene]carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3&apos;,6&apos;-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9&apos;-xanthene]-5-carboxylic acid;3&apos;,6&apos;-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9&apos;-xanthene]-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3',6'-bis(dimethylamino)-1-oxidanylidene-spiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;3',6'-bis(dimethylamino)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3',6'-bis(dimethylamino)-1-keto-spiro[phthalan-3,9'-xanthene]-5-carboxylic acid;3',6'-bis(dimethylamino)-3-keto-spiro[phthalan-1,9'-xanthene]-5-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C25H22N2O5/c1-26(2)15-6-9-19-21(12-15)31-22-13-16(27(3)4)7-10-20(22)25(19)18-8-5-14(23(28)29)11-17(18)24(30)32-25;1-26(2)15-6-9-18-21(12-15)31-22-13-16(27(3)4)7-10-19(22)25(18)20-11-14(23(28)29)5-8-17(20)24(30)32-25/h2*5-13H,1-4H3,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
LBUFYZITRTUEFI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
860.30574361

> <PUBCHEM_MOLECULAR_FORMULA>
C50H44N4O10

> <PUBCHEM_MOLECULAR_WEIGHT>
860.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)C(=O)O)C(=O)O3)C5=C(O2)C=C(C=C5)N(C)C.CN(C)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(C)C)C5=C(C=CC(=C5)C(=O)O)C(=O)O3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)C(=O)O)C(=O)O3)C5=C(O2)C=C(C=C5)N(C)C.CN(C)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(C)C)C5=C(C=CC(=C5)C(=O)O)C(=O)O3

> <PUBCHEM_CACTVS_TPSA>
159

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
860.30574361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_BONDANNOTATIONS>
17  23  8
17  31  8
18  24  8
18  36  8
19  25  8
19  32  8
20  26  8
20  33  8
21  27  8
21  34  8
22  28  8
22  35  8
23  42  8
24  39  8
25  37  8
26  38  8
27  40  8
28  41  8
31  45  8
32  48  8
33  49  8
34  50  8
35  51  8
36  52  8
37  43  8
38  44  8
39  53  8
40  46  8
41  47  8
42  54  8
43  48  8
44  49  8
45  54  8
46  50  8
47  51  8
52  53  8

> <s_m_source_file>
ligprep_1.maegz

> <i_m_source_file_index>
3

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
24.857963

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
Fluorescein derivative-1

> <s_m_job_name>
ligprep_1

$$$$
