DC4
                    3D
 Schrodinger Suite 2023-1.
 78 84  0  0  1  0            999 V2000
   11.5482   -0.1973    0.0133 Cl  0  0  0  0  0  0
  -11.9112   -1.6505    1.7208 S   0  0  0  0  0  0
    3.9384   -0.2022   -4.9437 P   0  0  0  0  0  0
    5.4210    0.2348   -5.4698 O   0  0  0  0  0  0
    7.2443    3.0915    0.2921 O   0  0  0  0  0  0
    3.4045    1.1104   -4.1498 O   0  0  0  0  0  0
    3.0539   -0.1771   -6.3046 O   0  0  0  0  0  0
    3.8801   -1.4834   -4.1885 O   0  0  0  0  0  0
   -0.7197    2.4583    1.1223 O   0  0  0  0  0  0
   -9.7140    0.3008   -0.3362 O   0  0  0  0  0  0
    7.8238    1.6831   -1.4021 N   0  0  0  0  0  0
    5.1892    0.4516   -0.8072 N   0  0  0  0  0  0
   -0.2955    0.5097   -0.0250 N   0  0  0  0  0  0
   -3.4883    1.9213    0.9839 N   0  0  0  0  0  0
   -7.9953   -1.1532    0.0729 N   0  0  0  0  0  0
    9.9029    0.7048   -2.0027 C   0  0  1  0  0  0
    8.8383    0.4534   -3.0437 C   0  0  0  0  0  0
    9.2595    1.7875   -1.1304 C   0  0  0  0  0  0
    7.6335    1.0134   -2.6286 C   0  0  0  0  0  0
    8.9190   -0.2200   -4.2941 C   0  0  0  0  0  0
   10.3058   -0.5600   -1.2152 C   0  0  0  0  0  0
    6.5206    0.9947   -3.4690 C   0  0  0  0  0  0
    7.7506   -0.3071   -5.1166 C   0  0  0  0  0  0
    6.9228    2.2425   -0.5433 C   0  0  0  0  0  0
    6.5425    0.3029   -4.6795 C   0  0  0  0  0  0
   10.1272   -0.8076   -4.7543 C   0  0  0  0  0  0
    5.5576    1.7560   -0.5464 C   0  0  0  0  0  0
    7.8354   -0.9974   -6.3555 C   0  0  0  0  0  0
   10.1723   -1.4715   -5.9763 C   0  0  0  0  0  0
    9.0352   -1.5683   -6.7688 C   0  0  0  0  0  0
    4.4229    2.4057   -0.0793 C   0  0  0  0  0  0
    3.3080    1.5141   -0.2059 C   0  0  0  0  0  0
    3.8291    0.2768   -0.6724 C   0  0  0  0  0  0
    1.9294    1.6251    0.0320 C   0  0  0  0  0  0
    3.0173   -0.8347   -0.9075 C   0  0  0  0  0  0
    1.1013    0.5147   -0.2037 C   0  0  0  0  0  0
    1.6519   -0.6811   -0.6708 C   0  0  0  0  0  0
   -2.4981    1.0748    0.5332 C   0  0  0  0  0  0
   -1.0960    1.4214    0.5728 C   0  0  0  0  0  0
   -4.5332    0.0550    0.2996 C   0  0  0  0  0  0
   -4.7368    1.3504    0.8512 C   0  0  0  0  0  0
   -3.1203   -0.1004    0.1207 C   0  0  0  0  0  0
   -5.6481   -0.7611    0.0563 C   0  0  0  0  0  0
   -6.0093    1.8374    1.1625 C   0  0  0  0  0  0
   -6.9276   -0.2781    0.3409 C   0  0  0  0  0  0
   -7.0924    0.9985    0.8990 C   0  0  0  0  0  0
   -9.2783   -0.8454   -0.2148 C   0  0  0  0  0  0
  -10.2081   -2.0485   -0.4513 C   0  0  0  0  0  0
  -11.6907   -1.8210   -0.0758 C   0  0  0  0  0  0
   10.7926    1.1155   -2.4827 H   0  0  0  0  0  0
    9.6079    2.7759   -1.4340 H   0  0  0  0  0  0
    9.4910    1.6659   -0.0709 H   0  0  0  0  0  0
   10.7193   -1.3235   -1.8742 H   0  0  0  0  0  0
    9.4493   -1.0023   -0.7047 H   0  0  0  0  0  0
    5.6182    1.5132   -3.1898 H   0  0  0  0  0  0
   11.0213   -0.7410   -4.1522 H   0  0  0  0  0  0
    6.9615   -1.0763   -6.9862 H   0  0  0  0  0  0
   11.0980   -1.9158   -6.3116 H   0  0  0  0  0  0
    9.0846   -2.0873   -7.7147 H   0  0  0  0  0  0
    4.3998    3.4254    0.2770 H   0  0  0  0  0  0
    5.8609   -0.2417   -1.1041 H   0  0  0  0  0  0
    1.5376    2.5687    0.3750 H   0  0  0  0  0  0
    3.4191   -1.7710   -1.2663 H   0  0  0  0  0  0
    1.0084   -1.5297   -0.8567 H   0  0  0  0  0  0
   -0.7567   -0.3099   -0.3912 H   0  0  0  0  0  0
    3.4116    1.9455   -4.6555 H   0  0  0  0  0  0
    2.5591   -0.9952   -6.5031 H   0  0  0  0  0  0
   -2.6133   -0.9700   -0.2713 H   0  0  0  0  0  0
   -3.2761    2.8383    1.3502 H   0  0  0  0  0  0
   -5.5139   -1.7496   -0.3596 H   0  0  0  0  0  0
   -6.1575    2.8176    1.5913 H   0  0  0  0  0  0
   -8.0754    1.3633    1.1557 H   0  0  0  0  0  0
   -7.7404   -2.1281    0.0168 H   0  0  0  0  0  0
  -10.1515   -2.2903   -1.5131 H   0  0  0  0  0  0
   -9.8297   -2.9265    0.0758 H   0  0  0  0  0  0
  -12.2890   -2.6690   -0.4098 H   0  0  0  0  0  0
  -12.0971   -0.9395   -0.5739 H   0  0  0  0  0  0
  -13.2358   -1.4802    1.6848 H   0  0  0  0  0  0
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  2 49  1  0  0  0
  2 78  1  0  0  0
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M  END
> <s_m_entry_id>
64

> <s_m_entry_name>
DC4.1

> <PUBCHEM_COMPOUND_CID>
56949756

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <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>
1300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB/uAJEAAAAAAAAAAAAAAAAAWLFgAAwYMGAAAAAAFjB/gAAHgYQCCAADQ/F3kSwxvPJkRSoQyVyVICCgCAnIiAImSG+btgIZvLBlbOUMQhm1hnIyYeY2fOeqACDQgAaAABQAQaEADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-1-(chloromethyl)-3-[5-[[5-(3-sulfanylpropanoylamino)-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-[(3-mercapto-1-oxopropyl)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-(3-sulfanylpropanoylamino)-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-(3-sulfanylpropanoylamino)-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-(3-sulfanylpropanoylamino)-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-(3-mercaptopropanoylamino)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenz[e]indol-5-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H29ClN5O7PS/c35-16-20-17-40(29-15-30(47-48(44,45)46)23-3-1-2-4-24(23)32(20)29)34(43)28-14-19-12-22(6-8-26(19)39-28)37-33(42)27-13-18-11-21(5-7-25(18)38-27)36-31(41)9-10-49/h1-8,11-15,20,38-39,49H,9-10,16-17H2,(H,36,41)(H,37,42)(H2,44,45,46)/t20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PWGCKOQNKYABMN-HXUWFJFHSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
717.1213841

> <PUBCHEM_MOLECULAR_FORMULA>
C34H29ClN5O7PS

> <PUBCHEM_MOLECULAR_WEIGHT>
718.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C2=C(N1C(=O)C3=CC4=C(N3)C=CC(=C4)NC(=O)C5=CC6=C(N5)C=CC(=C6)NC(=O)CCS)C=C(C7=CC=CC=C72)OP(=O)(O)O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](C2=C(N1C(=O)C3=CC4=C(N3)C=CC(=C4)NC(=O)C5=CC6=C(N5)C=CC(=C6)NC(=O)CCS)C=C(C7=CC=CC=C72)OP(=O)(O)O)CCl

> <PUBCHEM_CACTVS_TPSA>
178

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
717.1213841

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_BONDANNOTATIONS>
12  27  8
12  33  8
14  38  8
14  41  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  37  8
36  37  8
38  42  8
40  41  8
40  42  8
40  43  8
41  44  8
43  45  8
44  46  8
45  46  8

> <s_m_source_file>
ligprep_2.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>
66.187201

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
DC4-1

> <s_m_job_name>
ligprep_2

$$$$
