124301339
  -OEChem-12282219423D

 26 27  0     1  0  0  0  0  0999 V2000
   -1.9456   -0.8608   -0.9399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595   -2.1099    0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    0.2634   -0.0533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2963   -0.9854    0.3337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2527    1.4611   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394    1.5359    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   -1.0338    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393    0.4866    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    0.2904    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    0.3099   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675    1.5931   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861   -0.9505   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460   -1.6524    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287    2.3806   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252    1.4136   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    1.6624    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.4426    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    1.0212   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096    1.0844    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471   -0.4563    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491    2.3890    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.4428    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0439    1.9427   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442   -1.5362   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322   -0.7092   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -1.5505    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124301339

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 -0.28
11 0.14
12 0.14
13 0.1
2 -0.57
3 -0.04
4 0.05
5 0.09
6 0.14
7 0.56
8 0.09
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 10 11 12 hydrophobe
7 1 3 4 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0768B01B00000002

> <PUBCHEM_MMFF94_ENERGY>
28.5537

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410008806384504749
12423570 1 17770488738788145903
12524768 44 18335980977688039140
12897270 3 18408038489952731564
12932764 1 17095233731191588482
13897977 150 18338233881144938588
14325111 11 18410575114775478712
15775835 57 18342461464698927724
16945 1 18337101259529647823
17844478 74 18041008306172432113
18186145 218 18411139138702897756
193761 8 17689716359394986601
20201158 50 18341332210638872358
21501502 16 18341327902765464958
23235685 24 18334010614080333873
23402655 69 18194946476014079029
23463225 33 18335700507754657954
23552423 10 18408319960792795318
23559900 14 18343867732567452692
2748010 2 18265052603334441654
369184 2 18410855477308069952
5084963 1 18272084981164081376
528886 8 18410853291206639817
53812653 166 18270678782906771888
63268167 104 18343023306540243945
7364860 26 18342738495059505890

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.6
1.84
0.73
0.15
0.12
0.04
-0.74
0.03
0.61
-0.01
-0.19
0
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
488.726

> <PUBCHEM_SHAPE_VOLUME>
135.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$