Eribulin
                    3D
 Schrodinger Suite 2023-1.
111119  0  0  1  0            999 V2000
  -11.2792   -0.8202   -4.7461 O   0  0  0  0  0  0
  -10.6429   -2.4226   -2.0649 O   0  0  0  0  0  0
  -10.0552   -0.1535   -2.1497 O   0  0  0  0  0  0
   -8.4517   -2.8742   -3.7589 O   0  0  0  0  0  0
   -7.2532    0.2602   -2.1705 O   0  0  0  0  0  0
   -8.7723   -1.3337    2.6366 O   0  0  0  0  0  0
   -0.5855   -0.6182    1.2795 O   0  0  0  0  0  0
   -4.5567   -1.3404    3.8223 O   0  0  0  0  0  0
    0.2448    2.3202    1.0028 O   0  0  0  0  0  0
   -3.0263    0.5562   -1.6304 O   0  0  0  0  0  0
    1.6945   -2.3351    0.8259 O   0  0  0  0  0  0
    4.1235   -2.5981   -0.9134 N   0  0  0  0  0  0
  -10.8891   -2.7351   -3.4312 C   0  0  2  0  0  0
   -9.8767   -0.9463   -4.5637 C   0  0  2  0  0  0
   -9.6998   -2.4491   -4.3414 C   0  0  1  0  0  0
  -11.9442   -1.6917   -3.8340 C   0  0  1  0  0  0
   -9.3296   -0.0901   -3.3944 C   0  0  2  0  0  0
  -11.0226   -1.1118   -1.7824 C   0  0  1  0  0  0
  -12.3064   -0.9289   -2.5723 C   0  0  0  0  0  0
   -7.8588   -0.5022   -3.2142 C   0  0  2  0  0  0
   -7.7712   -2.0002   -2.8435 C   0  0  2  0  0  0
  -11.1913   -0.9606   -0.2664 C   0  0  0  0  0  0
   -6.3091   -2.4294   -2.6606 C   0  0  0  0  0  0
   -5.8487    0.0245   -2.0169 C   0  0  2  0  0  0
   -5.5928   -1.4739   -1.6810 C   0  0  0  0  0  0
   -9.9271   -1.3566    0.5289 C   0  0  0  0  0  0
  -10.0269   -1.0573    2.0419 C   0  0  1  0  0  0
   -5.3124    0.9898   -0.9343 C   0  0  0  0  0  0
  -10.9711   -1.9370    2.8643 C   0  0  0  0  0  0
   -1.9464    1.2800    1.0729 C   0  0  1  0  0  0
   -3.7826    1.0793   -0.8112 C   0  0  0  0  0  0
   -8.7263   -2.6809    3.1028 C   0  0  2  0  0  0
   -3.2445    1.8310    0.4161 C   0  0  0  0  0  0
   -1.9447   -0.2244    1.4248 C   0  0  2  0  0  0
   -0.6554    1.4868    0.2679 C   0  0  2  0  0  0
  -10.1589   -3.1876    3.0784 C   0  0  0  0  0  0
   -0.0499    0.0752    0.1565 C   0  0  1  0  0  0
   -2.4428   -0.6345    2.8285 C   0  0  0  0  0  0
   -8.0902   -2.6903    4.5129 C   0  0  0  0  0  0
   -3.9342   -0.2873    3.0866 C   0  0  2  0  0  0
   -6.5501   -2.5367    4.5363 C   0  0  0  0  0  0
   -5.9826   -1.2800    3.8431 C   0  0  1  0  0  0
    1.4953   -0.0173    0.1411 C   0  0  0  0  0  0
   -6.4393    0.0450    4.4986 C   0  0  0  0  0  0
   -5.7452    1.2864    3.8914 C   0  0  2  0  0  0
   -4.2280    1.0391    3.8175 C   0  0  0  0  0  0
  -10.5923   -4.4572    3.1300 C   0  0  0  0  0  0
    2.0690   -1.4155   -0.1849 C   0  0  1  0  0  0
   -6.1578    2.5828    4.6219 C   0  0  0  0  0  0
   -0.0194    3.7142    0.9078 C   0  0  0  0  0  0
   -3.2988    1.8690    4.3402 C   0  0  0  0  0  0
    3.6097   -1.3872   -0.2970 C   0  0  0  0  0  0
  -11.2388   -3.7643   -3.5171 H   0  0  0  0  0  0
   -9.3778   -0.6460   -5.4863 H   0  0  0  0  0  0
   -9.8346   -3.0305   -5.2547 H   0  0  0  0  0  0
  -12.8208   -2.1272   -4.3150 H   0  0  0  0  0  0
   -9.3733    0.9635   -3.6720 H   0  0  0  0  0  0
  -12.5329    0.1260   -2.7344 H   0  0  0  0  0  0
  -13.1357   -1.4050   -2.0469 H   0  0  0  0  0  0
   -7.3326   -0.3028   -4.1511 H   0  0  0  0  0  0
   -8.2500   -2.1156   -1.8715 H   0  0  0  0  0  0
  -11.4686    0.0732   -0.0535 H   0  0  0  0  0  0
  -12.0304   -1.5820    0.0490 H   0  0  0  0  0  0
   -6.2496   -3.4469   -2.2722 H   0  0  0  0  0  0
   -5.7885   -2.3863   -3.6185 H   0  0  0  0  0  0
   -5.3555    0.2814   -2.9576 H   0  0  0  0  0  0
   -5.9312   -1.6763   -0.6633 H   0  0  0  0  0  0
   -4.5240   -1.6900   -1.6828 H   0  0  0  0  0  0
   -9.7133   -2.4148    0.3730 H   0  0  0  0  0  0
   -9.0608   -0.8245    0.1324 H   0  0  0  0  0  0
  -10.2603   -0.0012    2.1842 H   0  0  0  0  0  0
   -5.6722    1.9943   -1.1570 H   0  0  0  0  0  0
   -5.7293    0.7142    0.0349 H   0  0  0  0  0  0
  -11.1846   -1.4578    3.8211 H   0  0  0  0  0  0
  -11.9256   -2.1126    2.3677 H   0  0  0  0  0  0
   -1.8290    1.8256    2.0081 H   0  0  0  0  0  0
   -8.1185   -3.2762    2.4191 H   0  0  0  0  0  0
   -4.0370    1.8601    1.1628 H   0  0  0  0  0  0
   -3.0882    2.8696    0.1247 H   0  0  0  0  0  0
   -2.5102   -0.8137    0.7007 H   0  0  0  0  0  0
   -0.8057    1.9192   -0.7239 H   0  0  0  0  0  0
   -0.4156   -0.4073   -0.7528 H   0  0  0  0  0  0
   -2.3365   -1.7193    2.8834 H   0  0  0  0  0  0
   -1.7808   -0.2699    3.6115 H   0  0  0  0  0  0
   -8.5531   -1.9199    5.1314 H   0  0  0  0  0  0
   -8.3303   -3.6349    5.0034 H   0  0  0  0  0  0
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   -6.2071   -2.5586    5.5717 H   0  0  0  0  0  0
   -6.1085   -3.4175    4.0674 H   0  0  0  0  0  0
   -6.3190   -1.3143    2.8058 H   0  0  0  0  0  0
    1.8650    0.6912   -0.6016 H   0  0  0  0  0  0
    1.8913    0.3281    1.0978 H   0  0  0  0  0  0
   -7.5181    0.1557    4.3858 H   0  0  0  0  0  0
   -6.2684    0.0068    5.5758 H   0  0  0  0  0  0
   -6.0996    1.3880    2.8636 H   0  0  0  0  0  0
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    1.6414   -1.7529   -1.1312 H   0  0  0  0  0  0
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   -7.2422    2.6977    4.6316 H   0  0  0  0  0  0
   -5.8201    2.5872    5.6589 H   0  0  0  0  0  0
    0.7105    4.2617    1.5040 H   0  0  0  0  0  0
    0.0635    4.0627   -0.1227 H   0  0  0  0  0  0
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    3.9247   -0.5485   -0.9190 H   0  0  0  0  0  0
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    5.1327   -2.5661   -0.9399 H   0  0  0  0  0  0
    3.8758   -3.3956   -0.3446 H   0  0  0  0  0  0
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M  END
> <s_m_entry_id>
3

> <s_m_entry_name>
Eribulin.1

> <PUBCHEM_COMPOUND_CID>
11354606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1380

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAASJEiQAkSJAABIkAAAAAAAAAHgAQCAAADRThgAYCCABABgCIAoBSAAAAAAAgAAAAAIEAAAgTFBYAoQAiQAAF8AAGIAH6/PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxy-propyl]-21-methoxy-14-methyl-8,15-dimethylene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,3<I>S</I>,6<I>S</I>,9<I>S</I>,12<I>S</I>,14<I>R</I>,16<I>R</I>,18<I>S</I>,20<I>R</I>,21<I>R</I>,22<I>S</I>,26<I>R</I>,29<I>S</I>,31<I>R</I>,32<I>S</I>,33<I>R</I>,35<I>R</I>,36<I>S</I>)-20-[(2<I>S</I>)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1<SUP>3,32</SUP>.1<SUP>3,33</SUP>.1<SUP>6,9</SUP>.1<SUP>12,16</SUP>.0<SUP>18,22</SUP>.0<SUP>29,36</SUP>.0<SUP>31,35</SUP>]hentetracontan-24-one

> <PUBCHEM_IUPAC_NAME>
(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-azanyl-2-oxidanyl-propyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxy-propyl]-21-methoxy-14-methyl-8,15-dimethylene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UFNVPOGXISZXJD-JBQZKEIOSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
729.4088117

> <PUBCHEM_MOLECULAR_FORMULA>
C40H59NO11

> <PUBCHEM_MOLECULAR_WEIGHT>
729.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(O5)C8C(O7)CCC(O8)CC(=O)CC9C(CC(C1=C)O2)OC(C9OC)CC(CN)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](CN)O

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
729.4088117

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

> <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>
48  11  5
13  53  6
14  54  6
15  55  6
16  56  6
17  57  5
18  2  6
20  60  6
21  61  5
24  66  6
27  71  5
30  76  5
32  77  6
34  80  6
37  43  5
40  87  6
42  90  6
45  49  5
35  9  5

> <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

> <s_m_source_file>
ligprep_2.maegz

> <i_m_source_file_index>
1

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
0.99999998

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.552972

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
11354606-1

> <s_m_job_name>
ligprep_2

$$$$
