105764
 OpenBabel05082101313D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.3986    0.5007    0.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263   -0.1136   -1.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -0.1304   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855    0.2934    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875    1.1645   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -1.2135    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418    1.3763    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -1.0017    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444   -0.3569   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.5409    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    0.0221    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213    2.0162   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   -2.2264    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    2.3872    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -1.8686    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332   -1.2350   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572    0.4976   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -0.5098   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -1.1020   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280   -1.2210    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601    0.5775    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 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
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
105764

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.34
11 0.45
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
21 0.06
3 -0.14
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_CONFORMER_ID>
00019D2400000002

>  <PUBCHEM_MMFF94_ENERGY>
32.0682

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14201113496762280063
11206711 2 18335968793003107181
12032990 46 18340204197845581363
12119455 92 13045935824148998571
12251169 10 10087638200166564178
12932764 1 17917134044589483322
13024252 1 17458347437917271083
14325111 11 18336260137545443648
14911166 2 18336255812961704599
14993402 34 17966968326728500357
16945 1 18336249207164794835
20201158 50 18202284697377890526
20279233 1 18060136553184824266
20645476 183 17603303782131932483
21119208 17 18040156219089086102
21293036 1 18187080659030953101
21501502 16 18196651783149504755
22926399 37 16660369198720328788
23402539 116 18411689972279108173
23552423 10 18115864268618589969
23559900 14 18411696608910870168
2748010 2 18048023370783049859
369184 2 13039180411891632003
42 15 12319742466247593420
528716 315 18260837011482091274
7364860 26 18127408075817526032

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.75
1.22
0.79
4.37
0.13
-0.07
-0.66
-2.15
-0.62
0.07
0.32
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.343

>  <PUBCHEM_SHAPE_VOLUME>
124.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
