MMAF
                    3D
 Schrodinger Suite 2023-1.
117118  0  0  1  0            999 V2000
    6.3160    0.9638    0.0551 O   0  0  0  0  0  0
    1.7115    0.4992    0.7654 O   0  0  0  0  0  0
    4.0388   -0.3738   -0.9858 O   0  0  0  0  0  0
    7.2564    3.4514    1.6213 O   0  0  0  0  0  0
   -0.7198    2.1069   -2.2441 O   0  0  0  0  0  0
    0.1591    6.0350    0.4798 O   0  0  0  0  0  0
    6.2218    7.8429    1.9772 O   0  0  0  0  0  0
    7.5917    8.4926    0.2490 O   0  0  0  0  0  0
    4.1335    1.5070   -2.2574 N   0  0  0  0  0  0
   -0.9086    1.2309   -0.1437 N   0  0  0  0  0  0
    6.8516    5.3326    0.4276 N   0  0  0  0  0  0
   -0.3306    4.6355   -1.2450 N   0  0  0  0  0  0
    1.0456    7.8495   -1.6036 N   0  0  2  0  0  0
    5.6025    1.6665   -2.2409 C   0  0  1  0  0  0
    5.8717    2.6991   -3.3511 C   0  0  0  0  0  0
    6.2518    2.0544   -0.8672 C   0  0  1  0  0  0
    4.6147    2.7035   -4.1975 C   0  0  0  0  0  0
    3.4945    2.4385   -3.1971 C   0  0  0  0  0  0
    5.6098    3.2856   -0.1340 C   0  0  1  0  0  0
   -0.3490   -0.1157   -0.4548 C   0  0  2  0  0  0
    1.2231   -0.1408   -0.4178 C   0  0  1  0  0  0
    3.4628    0.5202   -1.6074 C   0  0  0  0  0  0
    1.9192    0.5459   -1.6251 C   0  0  0  0  0  0
   -1.0333   -0.8997   -1.6370 C   0  0  2  0  0  0
    4.3672    2.9565    0.7321 C   0  0  0  0  0  0
   -2.5531   -1.1613   -1.4182 C   0  0  0  0  0  0
    6.6525    4.0364    0.7209 C   0  0  0  0  0  0
   -0.3437   -2.2561   -1.9180 C   0  0  0  0  0  0
   -0.9470    2.2602   -1.0401 C   0  0  0  0  0  0
   -1.2325    3.7094   -0.5470 C   0  0  2  0  0  0
   -1.3440    1.3744    1.2535 C   0  0  0  0  0  0
    7.2507   -0.0642   -0.2488 C   0  0  0  0  0  0
   -3.4930    0.0424   -1.5971 C   0  0  0  0  0  0
   -2.7427    4.0518   -0.7780 C   0  0  0  0  0  0
    7.7570    6.2283    1.1440 C   0  0  1  0  0  0
    1.7104   -0.3003    1.9408 C   0  0  0  0  0  0
   -3.1967    4.0987   -2.2546 C   0  0  0  0  0  0
   -3.1438    5.3582   -0.0692 C   0  0  0  0  0  0
    9.2018    6.0495    0.6127 C   0  0  0  0  0  0
    0.3281    5.6631   -0.6837 C   0  0  0  0  0  0
    1.3376    6.3939   -1.6114 C   0  0  2  0  0  0
    7.2056    7.6631    1.0469 C   0  0  0  0  0  0
    2.7929    6.0420   -1.1530 C   0  0  0  0  0  0
   10.2668    6.8768    1.3149 C   0  0  0  0  0  0
    3.2197    6.5982    0.2251 C   0  0  0  0  0  0
    3.8249    6.4481   -2.2214 C   0  0  0  0  0  0
   10.7206    8.0932    0.7603 C   0  0  0  0  0  0
   10.7140    6.5019    2.5998 C   0  0  0  0  0  0
   -0.1102    8.2249   -2.4079 C   0  0  0  0  0  0
   11.6341    8.8754    1.4545 C   0  0  0  0  0  0
   11.6278    7.2980    3.2776 C   0  0  0  0  0  0
   12.0889    8.4770    2.7054 C   0  0  0  0  0  0
    6.0152    0.7088   -2.5566 H   0  0  0  0  0  0
    6.0098    3.7000   -2.9415 H   0  0  0  0  0  0
    6.7758    2.4715   -3.9166 H   0  0  0  0  0  0
    7.2847    2.3205   -1.1098 H   0  0  0  0  0  0
    4.4672    3.6322   -4.7498 H   0  0  0  0  0  0
    4.6554    1.8967   -4.9317 H   0  0  0  0  0  0
    2.6292    2.0203   -3.7137 H   0  0  0  0  0  0
    3.2500    3.3669   -2.6812 H   0  0  0  0  0  0
    5.2633    3.9879   -0.8917 H   0  0  0  0  0  0
   -0.6188   -0.7357    0.4005 H   0  0  0  0  0  0
    1.5625   -1.1785   -0.4000 H   0  0  0  0  0  0
    1.5752    0.1046   -2.5604 H   0  0  0  0  0  0
    1.6199    1.5903   -1.6344 H   0  0  0  0  0  0
   -0.9269   -0.3288   -2.5585 H   0  0  0  0  0  0
    4.0349    3.8245    1.3036 H   0  0  0  0  0  0
    3.5138    2.6650    0.1242 H   0  0  0  0  0  0
    4.5594    2.1569    1.4485 H   0  0  0  0  0  0
   -2.8905   -1.9181   -2.1284 H   0  0  0  0  0  0
   -2.7145   -1.6030   -0.4339 H   0  0  0  0  0  0
   -0.3321   -2.8894   -1.0298 H   0  0  0  0  0  0
   -0.8523   -2.8089   -2.7088 H   0  0  0  0  0  0
    0.6850   -2.1315   -2.2548 H   0  0  0  0  0  0
   -0.9969    3.7875    0.5142 H   0  0  0  0  0  0
   -2.0105    2.2198    1.4197 H   0  0  0  0  0  0
   -1.9033    0.4922    1.5664 H   0  0  0  0  0  0
   -0.4839    1.4805    1.9144 H   0  0  0  0  0  0
    7.2488   -0.7964    0.5582 H   0  0  0  0  0  0
    6.9984   -0.5923   -1.1677 H   0  0  0  0  0  0
    8.2641    0.3299   -0.3355 H   0  0  0  0  0  0
    6.3262    5.7548   -0.3242 H   0  0  0  0  0  0
   -4.5319   -0.2862   -1.6310 H   0  0  0  0  0  0
   -3.4195    0.7499   -0.7736 H   0  0  0  0  0  0
   -3.2877    0.5742   -2.5265 H   0  0  0  0  0  0
   -3.3365    3.2722   -0.2973 H   0  0  0  0  0  0
    7.7652    5.9534    2.2016 H   0  0  0  0  0  0
    2.0827    0.2909    2.7772 H   0  0  0  0  0  0
    0.7110   -0.6500    2.1997 H   0  0  0  0  0  0
    2.3656   -1.1650    1.8281 H   0  0  0  0  0  0
   -0.1519    4.4104   -2.2131 H   0  0  0  0  0  0
   -2.6205    4.8262   -2.8266 H   0  0  0  0  0  0
   -3.0951    3.1310   -2.7441 H   0  0  0  0  0  0
   -4.2473    4.3801   -2.3313 H   0  0  0  0  0  0
   -2.6382    6.2212   -0.5030 H   0  0  0  0  0  0
   -4.2172    5.5341   -0.1449 H   0  0  0  0  0  0
   -2.8927    5.3236    0.9912 H   0  0  0  0  0  0
    9.4918    5.0032    0.7194 H   0  0  0  0  0  0
    9.2369    6.2577   -0.4577 H   0  0  0  0  0  0
    1.2255    6.0019   -2.6261 H   0  0  0  0  0  0
    2.8685    4.9557   -1.0767 H   0  0  0  0  0  0
    1.8459    8.3589   -1.9501 H   0  0  0  0  0  0
    3.1144    7.6820    0.2720 H   0  0  0  0  0  0
    2.6405    6.1682    1.0408 H   0  0  0  0  0  0
    4.2627    6.3644    0.4326 H   0  0  0  0  0  0
    3.8217    7.5255   -2.3885 H   0  0  0  0  0  0
    4.8354    6.1628   -1.9280 H   0  0  0  0  0  0
    3.6148    5.9625   -3.1748 H   0  0  0  0  0  0
   10.3623    8.4194   -0.2050 H   0  0  0  0  0  0
   10.3485    5.5945    3.0586 H   0  0  0  0  0  0
    5.8490    8.7267    1.9502 H   0  0  0  0  0  0
   -0.2586    9.3035   -2.3585 H   0  0  0  0  0  0
    0.0378    7.9513   -3.4532 H   0  0  0  0  0  0
   -1.0199    7.7437   -2.0473 H   0  0  0  0  0  0
   11.9870    9.8005    1.0230 H   0  0  0  0  0  0
   11.9765    7.0026    4.2562 H   0  0  0  0  0  0
   12.7976    9.0920    3.2403 H   0  0  0  0  0  0
  1 16  1  0  0  0
  1 32  1  0  0  0
  2 21  1  0  0  0
  2 36  1  0  0  0
  3 22  2  0  0  0
  4 27  2  0  0  0
  5 29  2  0  0  0
  6 40  2  0  0  0
  7 42  1  0  0  0
  7111  1  0  0  0
  8 42  2  0  0  0
  9 14  1  0  0  0
  9 18  1  0  0  0
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 52117  1  0  0  0
M  END
> <s_m_entry_id>
53

> <s_m_entry_name>
MMAF.1

> <PUBCHEM_COMPOUND_CID>
10395173

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1160

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQCAAADTzhmAYyCIPABgCIAiHSGAACAAAgAAAIiIGIAIgKYDaAkTGVYAAmtgCYiAec2OKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-1-oxobutyl]amino]-1-oxobutyl]amino]-1-oxoheptyl]-2-pyrrolidinyl]-2-methyl-1-oxopropyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>R</I>,3<I>R</I>)-3-methoxy-3-[(2<I>S</I>)-1-[(3<I>R</I>,4<I>S</I>,5<I>S</I>)-3-methoxy-5-methyl-4-[methyl-[(2<I>S</I>)-3-methyl-2-[[(2<I>S</I>)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-propanoyl]amino]-3-phenyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H65N5O8/c1-12-25(6)34(43(9)38(48)33(24(4)5)42-37(47)32(40-8)23(2)3)30(51-10)22-31(45)44-20-16-19-29(44)35(52-11)26(7)36(46)41-28(39(49)50)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35,40H,12,16,19-22H2,1-11H3,(H,41,46)(H,42,47)(H,49,50)/t25-,26+,28-,29-,30+,32-,33-,34-,35+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MFRNYXJJRJQHNW-DEMKXPNLSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
731.48331405

> <PUBCHEM_MOLECULAR_FORMULA>
C39H65N5O8

> <PUBCHEM_MOLECULAR_WEIGHT>
732

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
731.48331405

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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

> <PUBCHEM_BONDANNOTATIONS>
16  1  6
20  10  6
35  11  6
30  12  5
41  13  6
14  53  5
19  25  6
21  2  6
24  28  5
44  47  8
44  48  8
47  50  8
48  51  8
50  52  8
51  52  8

> <s_m_Source_Path>
D:\Schrodinger_2023-1\projects\ligprep_20

> <s_m_Source_File>
ligprep_20-out.maegz

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
52.807048

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
MMAF-1

> <s_m_job_name>
ligprep_20

> <s_m_source_file>
ligprep_20.maegz

> <i_m_source_file_index>
2

> <i_f3d_flags>
0

$$$$
