601946
 OpenBabel05082101313D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.6856    1.7856    0.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -0.8987    0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    0.1432   -1.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794   -0.6095   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173    0.9995    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239    0.5194   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039   -0.9339    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927    1.3238   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -0.1293    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -1.4702   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    1.1483    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    0.0982   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -1.9764   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757    0.7815   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -1.8089    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    2.2015   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382   -0.4154    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815    1.9045    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    0.7651    1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620   -1.9340    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525   -0.8846   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -2.2605   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.6072   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201   -2.4718   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -2.6997    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
601946

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.14
11 0.34
12 0.66
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.43
3 -0.57
4 -0.14
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
6 4 5 6 7 8 9 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>
1

>  <PUBCHEM_CONFORMER_ID>
00092F5A00000009

>  <PUBCHEM_MMFF94_ENERGY>
37.8038

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 12607126270122753089
11127187 94 18263085418097604654
11769659 78 18059570360425644935
12032990 46 18114463482948306259
122479 349 9583517620452356727
12251169 10 12679459793949581675
12696612 119 12175608599374993098
12716758 59 18260821553979377425
12932764 1 16773512291051061913
13296908 3 18342172254549258072
13764800 53 9439396956235137455
13897977 13 9942935898329786143
14252887 29 18192430990376258139
16945 1 18117000081695229489
17834072 14 18339908330406971322
18186145 218 16298103211591805903
20201158 50 18337107964116015370
20361792 2 18060423495222353636
20645476 183 15574987420774654875
20645477 70 18340477971835297055
20653085 51 15647062550995117005
22802520 49 18041003980960939169
23403322 49 18266741277571142526
23552423 10 17748823016433184329
23557571 272 17822841074053158541
23559900 14 18194388997711452674
27216 239 9366184823659687230
369184 2 13686301249079349409
549884 4 14779270825609108654
76465 3 18342164588080640431
8030462 33 16515676741169989649

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.81
1.79
1.06
0.17
0.23
0.05
3.64
0.97
0.53
0.05
0.07
-0.06
0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.004

>  <PUBCHEM_SHAPE_VOLUME>
144.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
