175170
 OpenBabel05082101313D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.3758    0.6951    0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -0.8770   -0.3895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -1.5528    0.4431 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    1.4817   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.0340   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    1.6711   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313    2.4195    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -0.2720    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    0.3490    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822   -2.1578   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092   -2.4898    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.6990   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    1.7489   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    1.3674    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    2.7216   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    1.0903   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411    2.6870    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    3.3845    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322    2.0567    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814   -0.6925    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376    0.9656    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -2.9112   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -3.5191    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671    0.5226   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    1.7498   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    0.0995   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  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
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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>
175170

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.16
11 0.16
2 -0.62
22 0.15
23 0.15
3 -0.62
4 0.14
5 0.17
8 0.39
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 6 7 hydrophobe
6 2 3 5 8 10 11 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>
0002AC4200000007

>  <PUBCHEM_MMFF94_ENERGY>
42.0849

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409447007292304397
11206711 2 17907305703385230084
12138202 97 18191866940552655564
12423570 1 16613649515063456347
13380535 76 18338232790217827738
16945 1 18266748973709048554
193761 8 18266746959538536050
20645477 70 18341887451743104823
21040471 1 18194128631739307288
21524375 3 18263358264521778187
220403 375 18194106649896115968
23552423 10 18267870475822548673
241688 4 17473267574256273442
25 1 18409730664265577109
2748010 2 18267038304423569206
63268167 104 18413106134945531453
81228 2 17257085403333366067

>  <PUBCHEM_SHAPE_MULTIPOLES>
231.12
3.57
2.83
0.81
2
0.91
-0.09
-1.76
-0.84
-1.34
0.24
0.33
-0.15
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
467.433

>  <PUBCHEM_SHAPE_VOLUME>
136.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
