15068
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2451   -2.1212    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    0.8627    1.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    0.1494    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031    0.5867   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    1.0539    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -1.2220    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -0.7848   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928   -1.6891   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    0.6580    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392    1.5528   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    0.9535   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    2.1233    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -1.1612   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -2.7548   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653    2.4802   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075    1.1403   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327    1.7940    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    2.0131   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    0.7264   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    0.3323   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -3.0213   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15068

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.14
11 0.06
12 0.15
13 0.15
14 0.15
2 -0.57
21 0.45
3 0.09
4 -0.14
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
00003ADC00000003

>  <PUBCHEM_MMFF94_ENERGY>
31.9884

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18267581480500313581
12423570 1 14742138518279257004
12716758 59 18343308105900574358
13380535 21 18339095804077601219
13380535 76 18410003317484898195
14325111 11 18410575106248964532
16945 1 18266740362536892911
20511035 2 18339920398885511607
20645464 45 17844804974485550264
21040471 1 18411136943710644297
21501502 16 18410292476189847319
23211744 41 17630313371335952680
23235685 24 18408324388735415461
23552423 10 18334014956186995943
23559900 14 18201166499307434308
241688 4 16539616085930070843
2748010 2 18338240366888356111
369184 2 17988357199432776544
5084963 1 18058182797777620676
53812653 166 18272646857381252497
53812653 8 18117566347073077556
7364860 26 18128814136298304502

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.92
1.94
0.83
0.12
0.78
-0.02
-1.92
-0.23
0.35
-0.06
-0.56
-0.2
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
446.251

>  <PUBCHEM_SHAPE_VOLUME>
123.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
