69331295
  -OEChem-04252407063D

 23 23  0     0  0  0  0  0  0999 V2000
   -1.1033   -0.1829    0.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    1.5441   -0.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -0.1729   -1.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    0.7116    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844   -0.3741    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    0.4961   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -1.6754    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    2.1061    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162   -0.8052   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -1.8908   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -0.0947   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    0.1109    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277    0.2271   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -2.5262    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    2.4463   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    2.1714    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124    2.8059    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390   -0.9881   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491   -2.9041   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416    1.2011   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    0.1652    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161    0.3781    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467    0.1768   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69331295

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
15
6
18
10
11
9
14
5
16
7
13
2
17
8
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.23
10 -0.15
11 0.71
12 -0.14
13 -0.3
14 0.15
18 0.15
19 0.15
2 -0.53
20 0.45
21 0.15
22 0.15
23 0.15
3 -0.57
4 -0.14
5 0.08
6 0.08
7 -0.15
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 donor
1 3 acceptor
6 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0421E95F00000001

> <PUBCHEM_MMFF94_ENERGY>
38.7654

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18412262826627521857
11031198 65 18335989739278787893
11206711 2 18119828919097232132
11471102 20 18409446977211695941
12654215 9 18334571326355800428
12932764 1 17632850932619773993
14251717 144 18411697677724918879
14911166 2 18337685148139909310
14993402 34 17846782905593431525
15219456 202 18114472239822191915
15775835 57 18340769337752055133
16945 1 18337401439600804522
17844478 74 17894638019779597701
18186145 218 17895478025151367835
19422 9 18131073701729203059
20201158 50 18260833665539225963
20606313 2 18409448080954948472
20645476 183 17846494885329324271
20645477 70 18412261697362814287
20820808 20 18409167740129230992
22802520 49 17752189605068153445
23402539 116 17022893579755682943
23402655 69 18412259515566608325
25 1 18408886273584251132
2748010 2 18123207933204671114
522135 26 18341047433106500639
528886 8 18412261770039219466
63268167 104 18342179976763436425
77492 1 17703516510519183531
8272917 22 18199475368392332911

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.9
1.76
0.85
5.78
0.26
0.08
0.29
1.06
-1.6
-0.12
0.26
-0.02
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
521.024

> <PUBCHEM_SHAPE_VOLUME>
140.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$