14323
  -OEChem-09222609293D

 25 25  0     0  0  0  0  0  0999 V2000
    1.3063    1.4282   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -0.6789   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -0.5627    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027    0.3334    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    0.2026    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -0.3567   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006   -0.4625    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -1.3790   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    0.9737    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999   -1.0618   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504    1.2908    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    0.2730    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -1.2123    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -1.2071   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    0.9909   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    0.9862    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675   -1.1022    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    0.2142    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683   -1.0973   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816   -1.6748    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -2.4220   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169    1.8164    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427   -1.8541   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    2.3300    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8619    0.5200    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14323

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
7
2
9
10
6
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 -0.15
12 -0.15
2 -0.55
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 0.06
5 0.57
6 0.12
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 7 hydrophobe
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000037F300000001

> <PUBCHEM_MMFF94_ENERGY>
26.3005

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18060134328207044952
11062470 55 13326854430943810456
124424 183 18411979161011768372
12932764 1 17095790101181291657
13024252 1 15864070975453248451
14144814 61 18408602543633652707
14325111 11 18410855455833200992
17834072 33 18336267942060176828
18186145 218 16370728158209522076
18522853 276 18413389838804560016
1986462 14 18410294713603817782
200 152 17703783734883972775
20201158 50 18272653441497415271
20279233 1 17846223249827295814
20645464 45 18131639980340164783
20645477 56 18337674109863078677
20645477 70 17346041052661633614
21267235 1 18409457998076892819
22485316 2 18410008828165289802
2306618 200 18130514063237772137
23402539 116 18201431476655241557
23559900 14 18272086076982070098
42 15 18408323276771265962
573450 72 18261662697665142058
77779 3 18410013239022654870

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
8.82
1.33
0.6
8.97
0.08
0
-0.75
0.01
-0.86
0
-0.01
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.165

> <PUBCHEM_SHAPE_VOLUME>
138.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$