10444193
  -OEChem-05132415293D

 23 24  0     0  0  0  0  0  0999 V2000
    1.4944    2.6297   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836   -2.8278    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    3.0646    0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870    0.9305   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -1.7907    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -2.3551   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -0.6721    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912    0.7906   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -0.6026   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    1.2909    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -1.4719    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    1.6884   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    0.4260    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.9526    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   -1.1613   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192    1.2304   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949   -0.2167   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    1.8923    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760    3.1477   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649   -3.2400    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658    3.4934    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    0.2777   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692   -1.3338    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6 15  2  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10444193

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.08
11 0.08
12 0.05
13 0.08
14 0.08
15 0.48
16 -0.14
17 0.56
18 0.15
19 0.45
2 -0.53
20 0.45
21 0.45
22 0.45
23 0.45
3 -0.53
4 -0.53
5 -0.53
6 -0.57
7 -0.57
8 0.03
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
1 7 acceptor
6 8 9 10 11 13 14 rings
6 8 9 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
253

> <PUBCHEM_CONFORMER_ID>
009F5DA100000001

> <PUBCHEM_MMFF94_ENERGY>
48.5668

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.731

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338797921930089959
11132069 177 18340763861684648304
11471102 20 18410287008806970151
13140716 1 18266458891612349009
13221675 6 18410857672189488431
13897977 150 18266738159197460637
14790565 3 18049180030972314613
15196674 1 18410573955123609829
15442244 35 18338516309831105938
15536298 74 18343301453349777582
16945 1 18410573968045447973
193761 8 18194402182311348804
19591789 44 15741641832515227330
20510252 161 18343582906371883625
20588541 1 18410013281734944507
21267235 1 18410865329995176194
21501502 16 18339082583799050968
22721475 48 18411143506552554377
2334 1 18050287269239954947
23402539 116 18270952569844244582
23463225 33 18408885161066311200
23559900 14 17982735165655037302
2748010 2 18194402422945535997
2897 32 18409450245660735197
335352 9 18194682562087191189
528886 8 18339356482469295363
53812653 166 18271240642260071408
7364860 26 18342175609166837488
8809292 202 18261117361183048195

> <PUBCHEM_SHAPE_MULTIPOLES>
308.77
4.8
2.99
0.58
0.13
0.42
0
-0.59
0
-0.1
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.455

> <PUBCHEM_SHAPE_VOLUME>
161.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$