Angiopep-2 TFA
                    3D
 Schrodinger Suite 2023-1.
313317  0  0  1  0            999 V2000
   12.2013   -9.2199   -4.6388 O   0  0  0  0  0  0
    9.0020   -7.1245   -7.1906 O   0  0  0  0  0  0
    7.9676   -6.3868   -2.9250 O   0  0  0  0  0  0
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    4.7355   -4.2701   -3.5528 O   0  0  0  0  0  0
    4.2160   -0.6648   -2.5138 O   0  0  0  0  0  0
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    9.5735  -13.3207  -13.5588 O   0  0  0  0  0  0
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    4.8371   -3.3078    1.8064 O   0  0  0  0  0  0
    6.0118   -9.7145  -11.7715 O   0  0  0  0  0  0
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   12.3604  -15.5645  -17.1495 O   0  0  0  0  0  0
   10.9631  -16.9640   -9.2622 O   0  0  0  0  0  0
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   13.7826  -15.1740  -15.3892 O   0  0  0  0  0  0
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   10.1014   -9.5629   -8.9144 N   0  0  0  0  0  0
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    3.5073   -2.6439   -1.6426 N   0  0  0  0  0  0
   10.2704  -12.3224  -11.0798 N   0  0  0  0  0  0
    6.1763  -11.8832   -8.8152 N   0  0  0  0  0  0
    1.7670   -1.9489    5.2851 N   0  0  0  0  0  0
   11.7449  -13.8272  -14.0229 N   0  0  0  0  0  0
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    3.8877   -2.8125    5.2739 N   0  0  0  0  0  0
   -6.6573   -1.8787   10.7022 N   0  0  0  0  0  0
    2.1729   -4.0393    4.2876 N   0  0  0  0  0  0
   -2.4144   -4.6261    8.3798 N   0  0  0  0  0  0
    6.3440   -7.3148    1.3222 N   0  0  0  0  0  0
   -4.4291   -4.2376   10.2881 N   0  0  0  0  0  0
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   -2.4308   -6.4442    3.2168 N   0  0  0  0  0  0
    7.4720   -7.7042   -5.4437 C   0  0  1  0  0  0
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    3.3100   -1.4231   -2.1651 C   0  0  0  0  0  0
   10.6364  -11.0622  -10.8038 C   0  0  0  0  0  0
   10.0105   -4.1084   -4.8091 C   0  0  0  0  0  0
   13.0032  -10.6390   -6.3773 C   0  0  0  0  0  0
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    0.3460   -1.7735    5.0358 C   0  0  0  0  0  0
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    8.3418   -9.5989  -12.3525 C   0  0  0  0  0  0
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   11.5533  -12.6875  -16.1952 C   0  0  0  0  0  0
   11.7168   -5.2012   -6.7352 C   0  0  0  0  0  0
    2.5715   -3.0124    4.8995 C   0  0  0  0  0  0
    1.3503   -7.3413    6.0928 C   0  0  1  0  0  0
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   12.7343  -14.9806  -15.9730 C   0  0  0  0  0  0
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M  END
> <s_m_entry_id>
15

> <s_m_entry_name>
Structure2D_compound_CID_134687501.1

> <PUBCHEM_COMPOUND_CID>
134687501

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
4960

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
36

> <PUBCHEM_CACTVS_HBOND_DONOR>
37

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
78

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gAAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAAABVAAAHgAQCAAADDzhmAYzDoLAAgCoAiHSOAACAACgIAAJiIGOCIiKdj6C2TOUcAAm9hOYmAe936KOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-4-oxo-butanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-4-carboxy-butanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-1,4-dioxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-carboxy-1-oxobutyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>)-4-[[(2<I>S</I>)-2-[[(2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-4-amino-2-[[(2<I>S</I>)-4-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-6-amino-2-[[2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[2-[[2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>,3<I>R</I>)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(1<I>S</I>)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]ethanoylamino]hexanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-4-keto-butanoyl]amino]-4-keto-butanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-4-carboxy-butanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C104H149N29O31/c1-55(135)85(109)100(161)131-73(46-59-22-10-5-11-23-59)96(157)127-72(45-58-20-8-4-9-21-58)95(156)126-70(47-60-28-32-62(137)33-29-60)88(149)117-51-80(141)116-52-81(142)120-77(54-134)99(160)121-64(26-16-42-114-103(110)111)87(148)118-53-82(143)119-65(24-12-14-40-105)89(150)122-67(27-17-43-115-104(112)113)90(151)129-74(49-78(107)139)98(159)130-75(50-79(108)140)97(158)128-71(44-57-18-6-3-7-19-57)94(155)123-66(25-13-15-41-106)93(154)133-86(56(2)136)101(162)125-69(37-39-84(146)147)91(152)124-68(36-38-83(144)145)92(153)132-76(102(163)164)48-61-30-34-63(138)35-31-61/h3-11,18-23,28-35,55-56,64-77,85-86,134-138H,12-17,24-27,36-54,105-106,109H2,1-2H3,(H2,107,139)(H2,108,140)(H,116,141)(H,117,149)(H,118,148)(H,119,143)(H,120,142)(H,121,160)(H,122,150)(H,123,155)(H,124,152)(H,125,162)(H,126,156)(H,127,157)(H,128,158)(H,129,151)(H,130,159)(H,131,161)(H,132,153)(H,133,154)(H,144,145)(H,146,147)(H,163,164)(H4,110,111,114)(H4,112,113,115)/t55-,56-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,85+,86+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RCVVJXYDPKEONQ-JVFWYHQTSA-N

> <PUBCHEM_XLOGP3_AA>
-14.5

> <PUBCHEM_EXACT_MASS>
2301.1007839

> <PUBCHEM_MOLECULAR_FORMULA>
C104H149N29O31

> <PUBCHEM_MOLECULAR_WEIGHT>
2301.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)O)N)O

> <PUBCHEM_CACTVS_TPSA>
1020

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
2300.0974291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
164

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
18

> <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>
73  1  5
100  111  8
101  112  8
111  115  8
112  115  8
121  133  8
121  134  8
131  143  8
131  144  8
133  141  8
134  142  8
135  146  8
135  147  8
139  152  8
139  153  8
141  148  8
142  148  8
143  155  8
144  156  8
146  157  8
147  158  8
152  161  8
153  162  8
155  160  8
156  160  8
157  163  8
158  163  8
161  164  8
162  164  8
140  25  5
61  32  6
64  33  5
66  34  6
65  35  5
74  36  6
79  37  5
68  38  5
80  39  6
91  40  5
108  43  6
104  46  5
117  49  6
126  50  5
120  51  5
125  54  6
136  57  6
89  100  8
89  101  8

> <s_m_Source_Path>
D:\Schrodinger_2023-1\projects\ligprep_1

> <s_m_Source_File>
ligprep_1-out.maegz

> <i_m_Source_File_Index>
1

> <s_m_source_file>
ligprep_1.maegz

> <i_m_source_file_index>
1

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
0.99999999999473

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
-6.589402

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
134687501-1

> <s_m_job_name>
ligprep_1

$$$$
