huC242-SPP-DC4
                    3D
 Schrodinger Suite 2023-1.
 95101  0  0  1  0            999 V2000
   14.7276    6.3516   -9.2092 Cl  0  0  0  0  0  0
   -2.9518    2.5219   -2.2302 S   0  0  0  0  0  0
   12.2047    0.8011   -5.4213 P   0  0  0  0  0  0
   13.7169    1.3651   -5.6688 O   0  0  0  0  0  0
   10.9380    7.4702   -6.1581 O   0  0  0  0  0  0
   11.4443    1.1386   -6.8163 O   0  0  0  0  0  0
   12.4060   -0.8077   -5.4983 O   0  0  0  0  0  0
   11.5353    1.2825   -4.1827 O   0  0  0  0  0  0
   -0.7023    2.7346    0.1585 O   0  0  0  0  0  0
    7.8557    0.8016   -0.0835 O   0  0  0  0  0  0
   12.8478    6.2347   -6.0591 N   0  0  0  0  0  0
   11.4687    4.9883   -3.7290 N   0  0  0  0  0  0
    7.1064    2.5866   -1.3227 N   0  0  0  0  0  0
    5.2003    0.2296    0.6865 N   0  0  0  0  0  0
   -0.3313    0.5296    0.6493 N   0  0  0  0  0  0
   15.1263    6.8138   -6.4971 C   0  0  2  0  0  0
   14.9627    5.3515   -6.1470 C   0  0  0  0  0  0
   13.7129    7.3848   -6.3387 C   0  0  0  0  0  0
   13.6158    5.0559   -5.9627 C   0  0  0  0  0  0
   15.9370    4.3199   -6.0435 C   0  0  0  0  0  0
   15.7121    7.0780   -7.9054 C   0  0  0  0  0  0
   13.1936    3.7286   -5.8813 C   0  0  0  0  0  0
   15.5043    2.9675   -5.8624 C   0  0  0  0  0  0
   11.5428    6.4788   -5.7413 C   0  0  0  0  0  0
   14.1124    2.6783   -5.8027 C   0  0  0  0  0  0
   17.3295    4.5888   -6.1223 C   0  0  0  0  0  0
   10.8655    5.6005   -4.8090 C   0  0  0  0  0  0
   16.4848    1.9429   -5.7655 C   0  0  0  0  0  0
   18.2590    3.5585   -6.0221 C   0  0  0  0  0  0
   17.8400    2.2463   -5.8448 C   0  0  0  0  0  0
    9.4977    5.4097   -4.6648 C   0  0  0  0  0  0
    9.2786    4.5424   -3.5457 C   0  0  0  0  0  0
   10.5525    4.2981   -2.9649 C   0  0  0  0  0  0
    8.1445    3.9578   -2.9622 C   0  0  0  0  0  0
   10.7149    3.5022   -1.8282 C   0  0  0  0  0  0
    8.2933    3.1371   -1.8410 C   0  0  0  0  0  0
    9.5648    2.9308   -1.2836 C   0  0  0  0  0  0
   -2.6284    1.3300    0.3712 C   0  0  0  0  0  0
    5.5680    1.2326   -0.1845 C   0  0  0  0  0  0
    3.2860    1.1576   -0.0325 C   0  0  0  0  0  0
   -1.1155    1.5940    0.3725 C   0  0  0  0  0  0
    3.8291    0.1504    0.8126 C   0  0  0  0  0  0
    6.9465    1.5150   -0.5130 C   0  0  0  0  0  0
    1.0738    0.4676    0.6693 C   0  0  0  0  0  0
    4.3951    1.8161   -0.6557 C   0  0  0  0  0  0
    1.8929    1.3061   -0.1032 C   0  0  0  0  0  0
    3.0221   -0.7012    1.5723 C   0  0  0  0  0  0
    1.6420   -0.5214    1.4745 C   0  0  0  0  0  0
   -3.5479    1.7550   -4.0249 S   0  0  0  0  0  0
   -2.0418    1.0586   -4.7789 C   0  0  2  0  0  0
   -2.2378    0.6510   -6.2567 C   0  0  0  0  0  0
   -2.5723    1.8358   -7.1953 C   0  0  0  0  0  0
   -2.6593    1.4645   -8.6840 C   0  0  0  0  0  0
   -2.7921    2.4766   -9.5441 N   0  0  0  0  0  0
   -2.6125    0.2960   -9.0643 O   0  0  0  0  0  0
   -3.2330    1.1723   -1.0409 C   0  0  0  0  0  0
   -1.4356   -0.0949   -3.9593 C   0  0  0  0  0  0
   11.8796    0.8140   -7.6277 H   0  0  0  0  0  0
   12.0913   -1.3107   -4.7228 H   0  0  0  0  0  0
   12.4654    5.0415   -3.5759 H   0  0  0  0  0  0
    6.2610    3.0364   -1.6411 H   0  0  0  0  0  0
    5.8870   -0.3487    1.1492 H   0  0  0  0  0  0
   -0.7986   -0.3142    0.9466 H   0  0  0  0  0  0
   15.7801    7.2848   -5.7617 H   0  0  0  0  0  0
   13.3767    7.9257   -7.2250 H   0  0  0  0  0  0
   13.7108    8.0479   -5.4716 H   0  0  0  0  0  0
   16.7182    6.6724   -8.0035 H   0  0  0  0  0  0
   15.7865    8.1482   -8.1014 H   0  0  0  0  0  0
   12.1391    3.5042   -5.8580 H   0  0  0  0  0  0
   17.6758    5.6037   -6.2468 H   0  0  0  0  0  0
   16.1767    0.9160   -5.6311 H   0  0  0  0  0  0
   19.3147    3.7799   -6.0804 H   0  0  0  0  0  0
   18.5721    1.4557   -5.7683 H   0  0  0  0  0  0
    8.7459    5.8281   -5.3182 H   0  0  0  0  0  0
    7.1670    4.1344   -3.3881 H   0  0  0  0  0  0
   11.6849    3.3271   -1.3867 H   0  0  0  0  0  0
    9.6921    2.3287   -0.3979 H   0  0  0  0  0  0
   -2.8547    0.4404    0.9619 H   0  0  0  0  0  0
   -3.1189    2.1564    0.8879 H   0  0  0  0  0  0
    4.3438    2.6274   -1.3670 H   0  0  0  0  0  0
    1.4736    2.0520   -0.7609 H   0  0  0  0  0  0
    3.4397   -1.4680    2.2082 H   0  0  0  0  0  0
    1.0018   -1.1721    2.0538 H   0  0  0  0  0  0
   -1.3117    1.8695   -4.7630 H   0  0  0  0  0  0
   -1.3274    0.1648   -6.6128 H   0  0  0  0  0  0
   -3.0268   -0.1014   -6.3160 H   0  0  0  0  0  0
   -3.5250    2.2811   -6.9065 H   0  0  0  0  0  0
   -1.8114    2.6099   -7.0833 H   0  0  0  0  0  0
   -2.8355    3.4286   -9.2113 H   0  0  0  0  0  0
   -2.8541    2.2929  -10.5350 H   0  0  0  0  0  0
   -4.3118    1.0424   -0.9515 H   0  0  0  0  0  0
   -2.8663    0.2467   -1.4839 H   0  0  0  0  0  0
   -0.5825   -0.5448   -4.4679 H   0  0  0  0  0  0
   -1.0756    0.2538   -2.9914 H   0  0  0  0  0  0
   -2.1679   -0.8831   -3.7813 H   0  0  0  0  0  0
  1 21  1  0  0  0
  2 49  1  0  0  0
  2 56  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
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M  END
> <i_m_stars>
0

> <s_m_entry_id>
68

> <s_m_entry_name>
Structure50

> <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>
6

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
55.014395

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
huC242-SPP-DC4-1

> <s_m_job_name>
ligprep_2

$$$$
