6990
  -OEChem-09042102163D

 19 19  0     0  0  0  0  0  0999 V2000
    0.6146   -2.1934   -0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    0.1355   -0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -0.6872    0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    0.1934    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -1.0183   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    1.3856    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -1.0378   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768    0.1544    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    0.2355    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977    1.3661    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    1.4663   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949    2.3441    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -1.9855   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500    2.2976    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    1.8970   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623    1.1771   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    2.2039    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -2.0332   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392   -0.7844   -0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6990

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 -0.15
11 0.06
12 0.15
13 0.15
14 0.15
18 0.45
19 0.45
2 -0.53
3 -0.57
4 0.09
5 0.08
6 -0.15
7 -0.15
8 0.08
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
1 3 acceptor
6 4 5 6 7 8 10 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>
21

> <PUBCHEM_CONFORMER_ID>
00001B4E00000001

> <PUBCHEM_MMFF94_ENERGY>
29.9677

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335141998855572769
12897270 3 18410576171369140549
14325111 11 18410012151989967949
15775835 57 18335707186376354516
16945 1 18338802212639341943
193761 8 17763465019612380177
20645476 183 17896616152766987470
20871998 184 17984992749634038270
21040471 1 18340484568735868674
23235685 24 18410570708328937037
23402655 69 18197198275875282485
23463225 33 18335979779371006194
23552423 10 18265619779541151903
23559900 14 18127702728671915676
241688 4 17401491446562975418
2748010 2 18051970613105223701
369184 2 17095518513113892385
5084963 1 18201439134254823992
528886 8 18411415154591402897
7364860 26 18342739620393749872

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.16
1.76
0.64
0.18
0.4
-0.01
-0.86
-0.08
-0.33
-0.08
-0.11
-0.03
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.336

> <PUBCHEM_SHAPE_VOLUME>
118.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$