443183
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -1.1766    2.0798    0.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -0.3318   -0.9282 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0420   -1.6015   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.2349    0.5352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8626   -1.4529    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    0.8962   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953    1.0055    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -0.1030    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471   -0.4283   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335    1.0860   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -0.9151    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243   -0.4808   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -2.4848   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922   -1.8181   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -0.0673    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -2.3629    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -1.3858    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840    0.8147   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    1.8330   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    0.4581   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -0.5922   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602   -1.2862   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    1.1298   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    2.0184    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    1.0391    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -0.6976    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233   -1.8341    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
443183

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 -0.3
2 0.14
26 0.15
27 0.15
4 0.06
6 0.06
7 0.45
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0006C32F0000000A

>  <PUBCHEM_MMFF94_ENERGY>
22.773

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17988919002803990065
13024252 1 13045933586581839422
13839132 238 18057056721824799692
14993402 34 18128532850331576383
15076042 46 18410571756374771490
15557651 10 17060342932997052210
16945 1 18409173237481654338
18185500 45 18042411411631646258
20653085 51 13254808974626158906
21040471 1 17906189355527987845
21501502 16 18197788695515992182
241688 4 17831028926738846019
2748010 2 18266468593985668541
29004967 10 15791730832158813214
369184 2 17821722840636025947
5084963 1 18264477400024058178

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.58
1.72
1.06
0.4
0.24
-0.03
0.22
0.27
-0.15
0.23
0.1
-0.05
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.386

>  <PUBCHEM_SHAPE_VOLUME>
131

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
