108764
 OpenBabel05082101313D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2617   -1.5588   -0.0450 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171    1.0193   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209    0.1884   -1.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    0.6998   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298   -0.6656   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008   -0.1549    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314   -1.2206    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    1.8370   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667   -0.0533    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -0.2760   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    0.1848    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -2.2660    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077    1.9258    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    1.8278   -0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    2.7732   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975    0.4891    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320    0.4797   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314   -1.0441    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    1.1930    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7224   -0.4897    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    0.2033    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108764

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
23
19
22
20
12
7
11
8
2
18
27
16
26
17
25
10
9
14
13
6
5
3
24
4
21

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.2
10 0.65
11 0.06
12 0.15
2 -0.28
3 -0.57
4 -0.04
5 0.05
6 -0.04
7 -0.15
8 0.18
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_CONFORMER_ID>
0001A8DC00000017

>  <PUBCHEM_MMFF94_ENERGY>
14.4669

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342740706493078511
10857977 72 18410849975486657978
11062470 55 17022905648719208255
12524768 44 18271529671767971903
12897270 3 18412830161800756638
12932764 1 17917706872925474383
14325111 11 18410856516974979223
14993402 34 18343584044901973471
15310529 11 16588020221010292711
15775835 57 17967818292504054236
16945 1 18410573998273768847
193761 8 17689999359227499103
20201158 50 18409729555931860530
20645464 45 17846205679211007306
23402655 69 18195227942464074197
23552423 10 17972320891150941061
2748010 2 18122344579931399887
369184 2 18410004408068955330
5084963 1 18264773155957016490
528886 8 18411136956595721666
53812653 166 18343295989676565274

>  <PUBCHEM_SHAPE_MULTIPOLES>
218.49
5.17
1.51
0.85
1.52
0.15
-0.06
-0.09
-0.35
-0.19
0.05
-0.69
0.04
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.496

>  <PUBCHEM_SHAPE_VOLUME>
132.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
