111384
 OpenBabel05082101313D

 33 33  0  0  1  0  0  0  0  0999 V2000
   -2.9865    1.0937    0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    0.2177   -0.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5669    1.6017   -0.0548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0330   -0.8757   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    1.8987   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   -0.1405   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -0.6055   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    1.7511    1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    0.8178   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -2.2915   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891    0.9894   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -1.6214    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -2.8355    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236    0.3058   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.3798   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638    1.9686   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    2.8563   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125   -1.0231   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -0.3621    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    1.6990    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462    2.7248    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630    0.9812    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155   -2.9320   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -2.3518   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014    1.3082   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    1.8660    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998    0.6414   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -1.3452    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -2.6299    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241   -1.6679   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519   -3.9190    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583   -2.6688    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556   -2.4274    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  6  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  6  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111384

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
12 0.14
2 0.14
4 -0.28
5 0.06
7 -0.12
9 0.49

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 13 hydrophobe
6 2 3 4 5 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
0001B31800000003

>  <PUBCHEM_MMFF94_ENERGY>
23.0184

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18200600314399626600
12423570 1 8212418833707978796
13380535 76 18409163277716343079
14617773 55 17269470942354149257
15775835 57 18411422812549818024
16945 1 18263079907707252828
193761 8 18121499050957328407
20511035 2 17335349710366294558
20588541 1 18411141290507847725
20645476 183 17969241073561918678
21501502 16 18338791200728466343
22344851 341 18337680715211472130
2334 1 18194964273424603685
23419403 2 15538329887582311981
23552423 10 18119253856919376014
23559900 14 18272374179425939820
241688 4 16609979336686158194
2748010 2 18266734873526627245
43471831 8 18334010592890762890
5084963 1 18056766652639466299
5255222 1 18338789027306300469
528862 383 18191584146889005563
528886 8 18409164424140373077
53812653 166 18342458149163516889
568465 68 18121813700398538601
66348 1 18338230591226227215
7364860 26 18124595276007451542

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
3.6
2.87
0.93
0.77
1.51
-0.25
-0.75
0.11
-0.21
-0.47
0.19
-0.13
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
520.208

>  <PUBCHEM_SHAPE_VOLUME>
155.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
