5(6)-TAMRA
                    3D
 Schrodinger Suite 2023-1.
 54 58  0  0  1  0            999 V2000
    6.2878   -1.1808    0.7345 O   0  0  0  0  0  0
    4.3670   -0.9301   -2.1793 O   0  0  0  0  0  0
    7.4923   -1.8172    2.5543 O   0  0  0  0  0  0
    0.0566    0.0375   -0.2420 N   0  0  0  0  0  0
    7.8510   -0.0148   -5.3873 N   0  0  0  0  0  0
    5.8668    0.0128    0.0820 C   0  0  0  0  0  0
    6.4407    1.1204    0.9345 C   0  0  0  0  0  0
    4.3259   -0.0106    0.0652 C   0  0  0  0  0  0
    6.4565   -0.0274   -1.3411 C   0  0  0  0  0  0
    7.1327    0.5407    1.9804 C   0  0  0  0  0  0
    3.6690   -0.4662   -1.0869 C   0  0  0  0  0  0
    5.6502   -0.4799   -2.3951 C   0  0  0  0  0  0
    7.0291   -0.9262    1.8454 C   0  0  0  0  0  0
    6.3779    2.5095    0.8213 C   0  0  0  0  0  0
    3.5257    0.4465    1.1193 C   0  0  0  0  0  0
    7.7459    0.4120   -1.6650 C   0  0  0  0  0  0
    2.2796   -0.4412   -1.1974 C   0  0  0  0  0  0
    6.0941   -0.4652   -3.7166 C   0  0  0  0  0  0
    7.7785    1.3252    2.9360 C   0  0  0  0  0  0
    1.4765    0.0150   -0.1385 C   0  0  0  0  0  0
    7.3867   -0.0202   -4.0416 C   0  0  0  0  0  0
    7.0203    3.3064    1.7712 C   0  0  0  0  0  0
    2.1346    0.4566    1.0229 C   0  0  0  0  0  0
    8.2039    0.4110   -2.9820 C   0  0  0  0  0  0
    7.7296    2.7265    2.8397 C   0  0  0  0  0  0
   -0.6050   -0.6591   -1.3457 C   0  0  0  0  0  0
   -0.7583    0.3051    0.9431 C   0  0  0  0  0  0
    9.1250    0.6216   -5.7220 C   0  0  0  0  0  0
    6.9047   -0.2090   -6.4861 C   0  0  0  0  0  0
    8.4321    3.5792    3.8706 C   0  0  0  0  0  0
    8.3207    4.9273    3.6807 O   0  0  0  0  0  0
    9.0589    3.0912    4.8103 O   0  0  0  0  0  0
    5.8411    2.9751    0.0079 H   0  0  0  0  0  0
    3.9839    0.8057    2.0291 H   0  0  0  0  0  0
    8.4071    0.7667   -0.8881 H   0  0  0  0  0  0
    1.8451   -0.7935   -2.1202 H   0  0  0  0  0  0
    5.4131   -0.8147   -4.4772 H   0  0  0  0  0  0
    8.3155    0.8492    3.7452 H   0  0  0  0  0  0
    6.9573    4.3794    1.6596 H   0  0  0  0  0  0
    1.5854    0.8229    1.8763 H   0  0  0  0  0  0
    9.2081    0.7661   -3.1541 H   0  0  0  0  0  0
   -0.2492   -0.2971   -2.3105 H   0  0  0  0  0  0
   -0.3948   -1.7280   -1.2948 H   0  0  0  0  0  0
   -1.6876   -0.5299   -1.3210 H   0  0  0  0  0  0
   -0.4757    1.2473    1.4132 H   0  0  0  0  0  0
   -1.8208    0.3602    0.7033 H   0  0  0  0  0  0
   -0.6210   -0.4872    1.6799 H   0  0  0  0  0  0
    9.9377    0.2214   -5.1155 H   0  0  0  0  0  0
    9.3914    0.4747   -6.7692 H   0  0  0  0  0  0
    9.0697    1.6949   -5.5358 H   0  0  0  0  0  0
    6.3743   -1.1563   -6.3862 H   0  0  0  0  0  0
    6.1608    0.5888   -6.4869 H   0  0  0  0  0  0
    7.3993   -0.2053   -7.4581 H   0  0  0  0  0  0
    8.7837    5.4267    4.3566 H   0  0  0  0  0  0
  1  6  1  0  0  0
  1 13  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3 13  2  0  0  0
  4 20  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5 21  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  7 10  2  0  0  0
  7 14  1  0  0  0
  8 11  2  0  0  0
  8 15  1  0  0  0
  9 12  2  0  0  0
  9 16  1  0  0  0
 10 13  1  0  0  0
 10 19  1  0  0  0
 11 17  1  0  0  0
 12 18  1  0  0  0
 14 22  2  0  0  0
 14 33  1  0  0  0
 15 23  2  0  0  0
 15 34  1  0  0  0
 16 24  2  0  0  0
 16 35  1  0  0  0
 17 20  2  0  0  0
 17 36  1  0  0  0
 18 21  2  0  0  0
 18 37  1  0  0  0
 19 25  2  0  0  0
 19 38  1  0  0  0
 20 23  1  0  0  0
 21 24  1  0  0  0
 22 25  1  0  0  0
 22 39  1  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
 25 30  1  0  0  0
 26 42  1  0  0  0
 26 43  1  0  0  0
 26 44  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 31 54  1  0  0  0
M  END
> <s_m_entry_id>
29

> <s_m_entry_name>
Structure2D_compound_CID_56846372.1

> <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>
2

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
59.723482

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
5(6)-TAMRA-1

> <s_m_job_name>
ligprep_1

$$$$
