DC44
                    3D
 Schrodinger Suite 2023-1.
 87 93  0  0  1  0            999 V2000
   12.7558    4.8810    1.5402 Cl  0  0  0  0  0  0
  -11.3082    2.0931    1.7461 S   0  0  0  0  0  0
    6.5336    1.6891   -4.4974 P   0  0  0  0  0  0
    8.1241    2.0245   -4.6537 O   0  0  0  0  0  0
    7.5404    6.0979    0.6354 O   0  0  0  0  0  0
    5.8236    3.1458   -4.6079 O   0  0  0  0  0  0
    6.1754    1.0035   -5.9247 O   0  0  0  0  0  0
    6.1626    0.8769   -3.3071 O   0  0  0  0  0  0
   -7.5165   -1.1867    1.2139 O   0  0  0  0  0  0
    1.8734   -1.5100    0.7661 O   0  0  0  0  0  0
    8.9374    4.8331   -0.6435 N   0  0  0  0  0  0
    6.9557    2.7002   -0.0835 N   0  0  0  0  0  0
    1.7968    0.7320    0.2613 N   0  0  0  0  0  0
   -0.9392   -1.6395    0.5337 N   0  0  0  0  0  0
   -6.0777    0.4129    0.4293 N   0  0  0  0  0  0
   11.3048    4.7527   -0.7974 C   0  0  1  0  0  0
   10.6393    3.9512   -1.8904 C   0  0  0  0  0  0
   10.1369    5.5667   -0.2331 C   0  0  0  0  0  0
    9.2574    3.9948   -1.7318 C   0  0  0  0  0  0
   11.2111    3.2299   -2.9735 C   0  0  0  0  0  0
   12.0167    3.8819    0.2595 C   0  0  0  0  0  0
    8.4190    3.3995   -2.6746 C   0  0  0  0  0  0
   10.3486    2.5640   -3.9015 C   0  0  0  0  0  0
    7.7448    5.0782   -0.0283 C   0  0  0  0  0  0
    8.9374    2.6561   -3.7387 C   0  0  0  0  0  0
   12.6161    3.1559   -3.1663 C   0  0  0  0  0  0
    6.7153    4.0594   -0.0661 C   0  0  0  0  0  0
   10.9320    1.8351   -4.9733 C   0  0  0  0  0  0
   13.1490    2.4354   -4.2304 C   0  0  0  0  0  0
   12.3139    1.7776   -5.1246 C   0  0  0  0  0  0
    5.3532    4.2228    0.1483 C   0  0  0  0  0  0
    4.7346    2.9309    0.1262 C   0  0  0  0  0  0
    5.7816    1.9809   -0.0172 C   0  0  0  0  0  0
    3.4123    2.4725    0.2244 C   0  0  0  0  0  0
    5.5407    0.6059   -0.0634 C   0  0  0  0  0  0
    3.1536    1.0997    0.1789 C   0  0  0  0  0  0
  -11.0591    1.2024    0.1751 C   0  0  0  0  0  0
   -9.8358    0.2518    0.3111 C   0  0  0  0  0  0
    4.2123    0.1901    0.0280 C   0  0  0  0  0  0
   -8.4601    0.9265    0.5622 C   0  0  0  0  0  0
  -12.3472    0.3881   -0.0680 C   0  0  0  0  0  0
  -10.8770    2.2632   -0.9317 C   0  0  0  0  0  0
   -0.1957   -0.4803    0.4801 C   0  0  0  0  0  0
   -2.4230    0.0448    0.4725 C   0  0  0  0  0  0
   -7.2991   -0.0641    0.7550 C   0  0  0  0  0  0
   -2.2918   -1.3706    0.5149 C   0  0  0  0  0  0
    1.2484   -0.4784    0.5131 C   0  0  0  0  0  0
   -4.8272   -0.2331    0.4726 C   0  0  0  0  0  0
   -1.0946    0.5827    0.4677 C   0  0  0  0  0  0
   -3.7092    0.6053    0.4487 C   0  0  0  0  0  0
   -3.3992   -2.2224    0.5298 C   0  0  0  0  0  0
   -4.6602   -1.6264    0.5022 C   0  0  0  0  0  0
   12.0346    5.4345   -1.2363 H   0  0  0  0  0  0
   10.1161    6.5617   -0.6808 H   0  0  0  0  0  0
   10.1953    5.6939    0.8492 H   0  0  0  0  0  0
   12.8156    3.2898   -0.1868 H   0  0  0  0  0  0
   11.3249    3.1857    0.7356 H   0  0  0  0  0  0
    7.3506    3.5124   -2.5897 H   0  0  0  0  0  0
   13.2802    3.6632   -2.4820 H   0  0  0  0  0  0
   10.2975    1.3233   -5.6828 H   0  0  0  0  0  0
   14.2199    2.3868   -4.3630 H   0  0  0  0  0  0
   12.7410    1.2215   -5.9463 H   0  0  0  0  0  0
    4.8604    5.1755    0.2782 H   0  0  0  0  0  0
    7.8900    2.3261   -0.1687 H   0  0  0  0  0  0
    2.6035    3.1806    0.3353 H   0  0  0  0  0  0
    6.3407   -0.1103   -0.1801 H   0  0  0  0  0  0
  -10.0416   -0.4571    1.1160 H   0  0  0  0  0  0
   -9.7642   -0.3491   -0.5977 H   0  0  0  0  0  0
    4.0323   -0.8707   -0.0379 H   0  0  0  0  0  0
   -8.2206    1.5938   -0.2670 H   0  0  0  0  0  0
   -8.5026    1.5417    1.4613 H   0  0  0  0  0  0
  -12.2947   -0.1598   -1.0097 H   0  0  0  0  0  0
  -12.5180   -0.3441    0.7228 H   0  0  0  0  0  0
  -13.2298    1.0279   -0.1165 H   0  0  0  0  0  0
  -10.6830    1.7947   -1.8973 H   0  0  0  0  0  0
  -11.7688    2.8814   -1.0454 H   0  0  0  0  0  0
  -10.0466    2.9381   -0.7226 H   0  0  0  0  0  0
    1.1492    1.4943    0.1282 H   0  0  0  0  0  0
    5.2087    3.3738   -3.8844 H   0  0  0  0  0  0
    5.7623    0.1198   -5.8784 H   0  0  0  0  0  0
   -0.8235    1.6281    0.4515 H   0  0  0  0  0  0
   -0.5015   -2.5491    0.5699 H   0  0  0  0  0  0
  -12.3909    2.7702    1.3539 H   0  0  0  0  0  0
   -3.8287    1.6789    0.4163 H   0  0  0  0  0  0
   -6.0352    1.3859    0.1647 H   0  0  0  0  0  0
   -3.2934   -3.2971    0.5543 H   0  0  0  0  0  0
   -5.5107   -2.2893    0.4893 H   0  0  0  0  0  0
  1 21  1  0  0  0
  2 37  1  0  0  0
  2 83  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
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  3  8  2  0  0  0
  4 25  1  0  0  0
  5 24  2  0  0  0
  6 79  1  0  0  0
  7 80  1  0  0  0
  9 45  2  0  0  0
 10 47  2  0  0  0
 11 18  1  0  0  0
 11 19  1  0  0  0
 11 24  1  0  0  0
 12 27  1  0  0  0
 12 33  1  0  0  0
 12 64  1  0  0  0
 13 36  1  0  0  0
 13 47  1  0  0  0
 13 78  1  0  0  0
 14 43  1  0  0  0
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 15 45  1  0  0  0
 15 48  1  0  0  0
 15 85  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
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M  END
> <s_m_entry_id>
65

> <s_m_entry_name>
DC44.1

> <PUBCHEM_COMPOUND_CID>
56949632

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <s_m_Source_Path>
D:\Schrodinger_2023-1\projects\ligprep_2

> <s_m_Source_File>
ligprep_2-out.maegz

> <i_m_Source_File_Index>
1

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAJEAAAAAAAAAAAAAAAAAWLFgAAwYMGAAAAAAFjB/gAAHgYQCCAADQ/B3kQyxvPJkRSoQyVyVICCgCAnIiAImSG+btgIZvLBlbOUMQhm1hnIyYeY2fOeqACDQgAaAABQAQaEADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanyl-pentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(1S)-1-(chloromethyl)-3-[[5-[[[5-[(4-mercapto-4-methyl-1-oxopentyl)amino]-1H-indol-2-yl]-oxomethyl]amino]-1H-indol-2-yl]-oxomethyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1<I>H</I>-indole-2-carbonyl]amino]-1<I>H</I>-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S)-1-(chloromethyl)-3-[[5-[[5-[(4-methyl-4-sulfanyl-pentanoyl)amino]-1H-indol-2-yl]carbonylamino]-1H-indol-2-yl]carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S)-1-(chloromethyl)-3-[5-[[5-[(4-mercapto-4-methyl-pentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenz[e]indol-5-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H35ClN5O7PS/c1-37(2,52)12-11-33(44)39-23-7-9-27-20(13-23)15-29(41-27)35(45)40-24-8-10-28-21(14-24)16-30(42-28)36(46)43-19-22(18-38)34-26-6-4-3-5-25(26)32(17-31(34)43)50-51(47,48)49/h3-10,13-17,22,41-42,52H,11-12,18-19H2,1-2H3,(H,39,44)(H,40,45)(H2,47,48,49)/t22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZINJYGJHAXFIKG-JOCHJYFZSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
759.1683343

> <PUBCHEM_MOLECULAR_FORMULA>
C37H35ClN5O7PS

> <PUBCHEM_MOLECULAR_WEIGHT>
760.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CCC(=O)NC1=CC2=C(C=C1)NC(=C2)C(=O)NC3=CC4=C(C=C3)NC(=C4)C(=O)N5CC(C6=C5C=C(C7=CC=CC=C76)OP(=O)(O)O)CCl)S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CCC(=O)NC1=CC2=C(C=C1)NC(=C2)C(=O)NC3=CC4=C(C=C3)NC(=C4)C(=O)N5C[C@H](C6=C5C=C(C7=CC=CC=C76)OP(=O)(O)O)CCl)S

> <PUBCHEM_CACTVS_TPSA>
178

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
759.1683343

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_BONDANNOTATIONS>
12  27  8
12  33  8
14  43  8
14  46  8
16  21  5
17  19  8
17  20  8
19  22  8
20  23  8
20  26  8
22  25  8
23  25  8
23  28  8
26  29  8
27  31  8
28  30  8
29  30  8
31  32  8
32  33  8
32  34  8
33  35  8
34  36  8
35  39  8
36  39  8
43  49  8
44  46  8
44  49  8
44  50  8
46  51  8
48  50  8
48  52  8
51  52  8

> <s_m_source_file>
ligprep_2.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>
65.177396

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
DC44-1

> <s_m_job_name>
ligprep_2

$$$$
