12146
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.0661    0.7270    0.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058   -1.3354    0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696    0.2666   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014   -1.0739   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    1.3309   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -1.3302   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    1.1044    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -0.2570    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.1142    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    0.6819    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    0.1295   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715   -1.1301    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192   -1.9021   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362    1.2917   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    2.3335   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -2.3184    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073   -1.3428   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031    1.8991    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    1.1664    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828   -0.1553   -0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172   -0.5846    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    1.2551    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    1.3468   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.0018    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12146

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
2 -0.57
3 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00002F7200000007

>  <PUBCHEM_MMFF94_ENERGY>
20.5178

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18334571373526568353
12932764 1 18041561334740642196
13024252 1 15357691985838818445
14325111 11 18411982425187043273
15775835 57 18412550889957509713
16945 1 18410576222908540221
20645464 45 18202565059936712662
20653085 51 13902185989121633091
20871998 184 18129948999981339711
23552423 10 18187086143704443510
2748010 2 18264488373464948695
29004967 10 15791733005206543116
3248919 1 18201709618468207388
369184 2 18272929410341714241
5084963 1 18409167688468297473

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.67
1.46
0.74
2.63
0.11
0.03
-0.2
-0.85
-0.42
0.07
-0.18
-0.1
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
378.738

>  <PUBCHEM_SHAPE_VOLUME>
115.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
