120101
 OpenBabel05082101313D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.7442   -1.4704   -0.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    1.5005    0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -0.3123   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765   -0.5601   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280    0.8235    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -0.2972   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -1.1818    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -1.1089   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    0.9834   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659    1.6282    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655   -0.1825   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    1.0705    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516   -0.8928   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -2.1149    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -0.8228    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    1.7789   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    0.6938   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -2.1802   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.7010    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109    1.7162    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870   -0.3128    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -0.9207   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -1.9124    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
120101

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
11 0.45
12 -0.15
13 0.14
18 0.15
19 0.15
2 -0.36
20 0.15
3 -0.57
4 0.08
5 0.08
6 -0.14
7 0.34
8 -0.15
9 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 4 5 6 8 10 12 rings
7 1 2 4 5 7 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001D52500000002

>  <PUBCHEM_MMFF94_ENERGY>
47.0244

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.385

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18341046337335932856
11471102 20 18337386136537130021
12032990 46 18411142480303504851
12932764 1 16773501197018439927
13221675 6 18411983572064695551
14144814 61 18410009909927232395
14325111 11 18410576184243590300
14993402 34 18410011035266744718
15536298 74 18271243923731266280
15775835 57 18336553715629393416
16945 1 18410298016370293251
18522853 276 18412824698338521072
200 152 18271796935272536367
20201158 50 18334295370459667979
20510252 161 18131634452247990649
20871998 184 18131631153992409183
21267235 1 18410583885093682191
21501502 16 18336265639630729745
23402539 116 18201148919172751007
23402655 69 18196074570480346325
23463225 33 18335984185938795588
23552423 10 18261956357200372429
23559900 14 18201156560605119044
2748010 2 17978792642335421459
3312278 4 18410575059194014121
5084963 1 17967530190007852805
528886 8 18410289207360792258
53655031 270 18411703183914937073
57096353 35 18336550511588819060
7364860 26 18199466747981812056
8809292 202 18187651370201827403

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.71
1.63
0.69
0.12
0.25
0
-1.2
0.28
0.21
-0.07
-0.09
0
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
535.739

>  <PUBCHEM_SHAPE_VOLUME>
138.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
