B4-SPP-DC1
                    3D
 Schrodinger Suite 2023-1.
 90 96  0  0  1  0            999 V2000
   -5.8879   16.6805   14.2937 Cl  0  0  0  0  0  0
    2.0962   -2.3183    0.4751 S   0  0  0  0  0  0
   -0.0247   11.7902   11.4540 O   0  0  0  0  0  0
   -5.8515   14.1993    9.3408 O   0  0  0  0  0  0
    0.2570    1.8271   -0.8673 O   0  0  0  0  0  0
   -4.0016    8.8150    3.6672 O   0  0  0  0  0  0
   -4.5216   13.7285   11.1286 N   0  0  0  0  0  0
   -4.3003   11.0775    9.8030 N   0  0  0  0  0  0
   -3.3545    7.6552    5.5476 N   0  0  0  0  0  0
   -2.9486    6.7433    2.0583 N   0  0  0  0  0  0
   -1.0596    1.6549    0.9983 N   0  0  0  0  0  0
   -4.6730   14.3627   13.4300 C   0  0  2  0  0  0
   -3.4301   13.5527   13.1377 C   0  0  0  0  0  0
   -5.3880   14.4373   12.0743 C   0  0  0  0  0  0
   -3.3617   13.2613   11.7784 C   0  0  0  0  0  0
   -2.3914   13.1176   14.0109 C   0  0  0  0  0  0
   -4.3821   15.7642   14.0129 C   0  0  0  0  0  0
   -2.1904   12.7367   11.2294 C   0  0  0  0  0  0
   -1.2245   12.4994   13.4564 C   0  0  0  0  0  0
   -5.0029   13.4808    9.8756 C   0  0  0  0  0  0
   -1.1352   12.3400   12.0442 C   0  0  0  0  0  0
   -2.4748   13.2819   15.4194 C   0  0  0  0  0  0
   -4.5825   12.2786    9.1845 C   0  0  0  0  0  0
   -0.1879   12.0819   14.3371 C   0  0  0  0  0  0
   -1.4420   12.8560   16.2480 C   0  0  0  0  0  0
   -0.3070   12.2628   15.7112 C   0  0  0  0  0  0
   -4.6253   12.0248    7.8200 C   0  0  0  0  0  0
   -4.2241   10.6672    7.5992 C   0  0  0  0  0  0
   -4.0270   10.0887    8.8825 C   0  0  0  0  0  0
   -4.0210    9.8764    6.4576 C   0  0  0  0  0  0
   -3.6389    8.7576    9.0497 C   0  0  0  0  0  0
   -3.6205    8.5384    6.6120 C   0  0  0  0  0  0
   -3.4373    8.0079    7.8912 C   0  0  0  0  0  0
    0.1129   -0.3249    0.1671 C   0  0  0  0  0  0
   -3.0500    6.7030    3.4324 C   0  0  0  0  0  0
   -2.3109    4.6778    2.6669 C   0  0  0  0  0  0
   -0.2336    1.1650    0.0489 C   0  0  0  0  0  0
   -2.4853    5.5462    1.5535 C   0  0  0  0  0  0
   -3.5152    7.8243    4.2152 C   0  0  0  0  0  0
   -1.5335    2.9703    1.1428 C   0  0  0  0  0  0
   -2.6938    5.4181    3.8322 C   0  0  0  0  0  0
   -1.8414    3.3749    2.4438 C   0  0  0  0  0  0
   -2.2085    5.1446    0.2434 C   0  0  0  0  0  0
   -1.7326    3.8454    0.0646 C   0  0  0  0  0  0
    1.4398   -3.2315   -1.2269 S   0  0  0  0  0  0
    2.7274   -2.8759   -2.4609 C   0  0  2  0  0  0
    2.2181   -2.9792   -3.9145 C   0  0  0  0  0  0
    1.1042   -1.9577   -4.2537 C   0  0  0  0  0  0
    0.6323   -1.9868   -5.7153 C   0  0  0  0  0  0
   -0.3676   -1.1616   -6.0342 N   0  0  0  0  0  0
    1.1478   -2.7300   -6.5488 O   0  0  0  0  0  0
    1.6312   -0.5801    0.2461 C   0  0  0  0  0  0
    3.9849   -3.7324   -2.2385 C   0  0  0  0  0  0
    0.6524   11.5454   12.0885 H   0  0  0  0  0  0
   -4.2775   10.9907   10.8089 H   0  0  0  0  0  0
   -2.9733    6.7662    5.8352 H   0  0  0  0  0  0
   -3.1792    7.5747    1.5335 H   0  0  0  0  0  0
   -1.3022    1.0307    1.7537 H   0  0  0  0  0  0
   -5.2934   13.8109   14.1379 H   0  0  0  0  0  0
   -5.5394   15.4673   11.7469 H   0  0  0  0  0  0
   -6.3418   13.9135   12.1606 H   0  0  0  0  0  0
   -3.7545   16.3517   13.3413 H   0  0  0  0  0  0
   -3.8633   15.7096   14.9685 H   0  0  0  0  0  0
   -2.0879   12.6113   10.1615 H   0  0  0  0  0  0
   -3.3547   13.7267   15.8588 H   0  0  0  0  0  0
    0.7038   11.6193   13.9396 H   0  0  0  0  0  0
   -1.5240   12.9854   17.3173 H   0  0  0  0  0  0
    0.4880   11.9379   16.3663 H   0  0  0  0  0  0
   -4.8905   12.7523    7.0663 H   0  0  0  0  0  0
   -4.1652   10.3241    5.4882 H   0  0  0  0  0  0
   -3.4923    8.3228   10.0276 H   0  0  0  0  0  0
   -3.1274    6.9782    8.0035 H   0  0  0  0  0  0
   -0.3749   -0.7640    1.0394 H   0  0  0  0  0  0
   -0.3062   -0.8346   -0.7012 H   0  0  0  0  0  0
   -2.6946    5.0595    4.8511 H   0  0  0  0  0  0
   -1.7030    2.7001    3.2764 H   0  0  0  0  0  0
   -2.3515    5.8049   -0.5994 H   0  0  0  0  0  0
   -1.5304    3.5256   -0.9464 H   0  0  0  0  0  0
    3.0186   -1.8370   -2.2996 H   0  0  0  0  0  0
    3.0597   -2.8287   -4.5936 H   0  0  0  0  0  0
    1.8573   -3.9936   -4.0950 H   0  0  0  0  0  0
    0.2355   -2.1321   -3.6176 H   0  0  0  0  0  0
    1.4600   -0.9492   -4.0375 H   0  0  0  0  0  0
   -0.7803   -0.5620   -5.3344 H   0  0  0  0  0  0
   -0.7193   -1.1362   -6.9802 H   0  0  0  0  0  0
    2.0613   -0.0204    1.0780 H   0  0  0  0  0  0
    2.1261   -0.2170   -0.6558 H   0  0  0  0  0  0
    4.7555   -3.5118   -2.9778 H   0  0  0  0  0  0
    4.4180   -3.5483   -1.2549 H   0  0  0  0  0  0
    3.7560   -4.7966   -2.3047 H   0  0  0  0  0  0
  1 17  1  0  0  0
  2 45  1  0  0  0
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M  END
> <i_m_stars>
0

> <s_m_entry_id>
73

> <s_m_entry_name>
Structure61

> <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>
11

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
60.44575

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
B4-SPP-DC1-1

> <s_m_job_name>
ligprep_2

$$$$
