5372174
  -OEChem-10271500203D

 37 37  0     1  0  0  0  0  0999 V2000
   -4.2653    0.0853   -0.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454    1.1436   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388   -0.0982   -0.5453 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1582    0.9849    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -0.3138    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -1.4171   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    1.2531   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514    2.4668   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -1.4915    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922   -0.0529    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -2.6406   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    0.0016   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    0.0374   -1.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439    0.0347    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007    0.0067    1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -0.0859   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    1.0095    1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134    1.8345    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343   -0.5459    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751   -0.1660    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    1.4393   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788    0.3461   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    2.0831   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    2.5287    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    2.5791   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    3.3290   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386   -2.4515    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058   -0.0778    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -2.5053   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -2.8329   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -3.5363   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -0.8390   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    0.9368   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182    0.0464   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    0.0401    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435    0.8817    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162   -0.9201    2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5372174

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
16
7
10
5
15
12
4
17
13
1
8
3
11
9
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 -0.29
11 0.14
12 -0.12
13 0.14
14 0.49
15 0.06
27 0.15
28 0.15
3 0.28
5 0.14
6 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
3 2 7 8 hydrophobe
6 2 3 4 5 6 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0051F90E00000002

> <PUBCHEM_MMFF94_ENERGY>
28.2242

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18339068333371811026
107287 299 18114194076117443285
10922049 32 16952556803589367612
10980938 120 18412553106392820789
11471102 22 18335973195112236570
12346645 6 18409731772192871236
12932764 1 17917711292673740181
13134695 92 18117533215917136204
13538477 17 17346311626958293703
15219456 202 17531239565196028709
15309172 13 18338243776765120553
15775835 57 18262519337218513028
16945 1 18260535728364066372
17357990 137 17917436457421030996
19049666 15 17460579347605565565
20559304 39 18273220763727537497
20645477 70 18333731304189302583
21501502 16 18042966656403403555
21524375 3 17829338230285530564
21730867 7 18334019410115236407
23557571 272 15864069901263162037
2748010 2 17836351658513634510
276578 36 18342178912007036272
3060560 45 18341059604558566932
31174 14 17968100871271730385
7364860 26 17346039965570683590
77492 1 17775278374578540543
81228 2 17470155965013649596
8272917 22 18341065025424387887

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.55
2.06
1.59
4.98
0.36
0.17
-0.29
1.46
-1.72
-0.57
0.44
-0.02
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.047

> <PUBCHEM_SHAPE_VOLUME>
179.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
