21648
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.9149   -1.0434   -0.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168   -0.9884    0.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629    1.4933   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324    0.9979    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    0.8305   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -0.3501   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    1.4116    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -0.4979    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -0.9636   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938    0.7982    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -0.3896    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -1.2983    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    1.3064   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    2.5819   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494    1.2402    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    1.4998    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -0.8029   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    2.3352    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -1.8873   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979    1.2499    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447   -2.3568    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -0.9570    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246   -1.1833    1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706   -1.7981   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  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  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21648

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 0.08
12 0.06
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
24 0.45
3 0.14
4 0.06
5 -0.14
6 -0.15
7 -0.15
8 0.45
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
6 5 6 7 9 10 11 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>
6

>  <PUBCHEM_CONFORMER_ID>
0000549000000004

>  <PUBCHEM_MMFF94_ENERGY>
24.1177

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17060061488296291073
11769659 78 18260822735216631715
12251169 10 17846497058223975296
12897270 3 12540702500492771760
12932764 1 18113903714795576228
15076042 46 18060141998591523360
15775835 57 16559029419627869286
16945 1 18196089937023751433
19422 9 18337966588577241030
20201158 50 17240198841776827546
20361792 2 18040990713928138204
20559304 39 18201162151692858360
20645477 70 18335700602471110231
20711985 344 15576101075624189404
22445834 79 18411416206868946418
230 275 10664102263900172990
23463225 33 18343026605264966213
23552423 10 18261957452311596452
2748010 2 17701001867581858309
305870 269 11023829435952254972
369184 2 15841258285981647005
5084963 1 17632022961355821046
528862 383 18263078975778477260
7364860 26 18129947904965210396

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.97
1.57
1.12
0.66
0.19
-0.08
-1.89
-0.88
-0.36
-0.12
-0.31
-0.23
-0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
481.235

>  <PUBCHEM_SHAPE_VOLUME>
136.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
