151276
 OpenBabel05082101313D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.2952   -1.4166   -0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    1.2350   -0.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697   -0.4693   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    0.3025    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -0.7190    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -0.0275    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -0.4100    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    1.6331    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.9204   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338    1.9421   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -0.2422   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -2.7486    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -1.7340    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -0.9400    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    0.7743    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218    2.4380    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    2.9828   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327   -0.2117   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -3.0163   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -2.9139    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715   -3.4185   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    2.2014   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
151276

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.45
12 0.28
13 0.15
16 0.15
17 0.15
18 0.06
2 -0.53
22 0.45
3 -0.57
4 -0.14
5 -0.15
6 0.2
7 0.08
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
6 4 5 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
10

>  <PUBCHEM_CONFORMER_ID>
00024EEC0000000A

>  <PUBCHEM_MMFF94_ENERGY>
37.6003

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18409445908091938869
12138202 97 17604436339274663091
12423570 1 12363063722366052784
12932764 1 17704351091611152265
13380535 76 18262518207784636442
14128692 85 18198348359792908794
14251717 144 18411416223948744622
14576447 43 18128806624885748951
15477762 27 18411696617094752703
15757776 16 18342736346874277077
16945 1 18337684103829873000
18186145 218 17603864456305996511
19021347 11 18411138073334580918
193761 8 18121504553143146608
20201158 50 18334295391950036379
20645477 70 18410006620700078735
20871998 22 18198626519060492502
21501502 16 18267309737513742136
21501925 9 18338224977793668426
23402655 69 18410847777270667037
23552423 10 18263653865740884032
257057 1 17903348209008216978
2748010 2 18264773151503878100
6338986 31 18048586032647075955

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
5.05
2.24
0.72
5
0.77
0.03
1.27
-1.14
-2.06
-0.01
0.24
0
-0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
472.836

>  <PUBCHEM_SHAPE_VOLUME>
131.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
