67406
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.5235    0.0260    0.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545   -0.4261    0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666   -0.6337    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    0.2318    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466   -0.8451    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045    0.6544   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    1.5199    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    1.7312   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093   -1.7849   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -0.2380   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -0.2357   -1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -1.8468    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4308    0.8324   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    2.3641    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636    2.7344   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -2.7005   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980   -1.9531    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804   -1.6027   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639   -1.0467   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687   -0.4551   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    0.7449   -1.7122 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 10  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  5  1  0  0  0  0
  4  7  2  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  8  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
 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>
67406

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
32
3
28
5
25
17
31
34
14
7
16
6
19
12
24
33
2
18
10
20
4
27
22
26
15
8
9
23
13
21
11
30

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 0.66
11 0.06
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
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>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
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>
1

>  <PUBCHEM_CONFORMER_ID>
0001074E00000020

>  <PUBCHEM_MMFF94_ENERGY>
43.4308

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18260535741322821623
12138202 97 18267575819490843805
12716758 59 18196657297823968870
12897270 3 18410855443106541726
13024252 1 17023192599911090169
14128692 85 18262240035569126485
15219456 202 18059282262361476776
15775835 57 17750236915440904772
161256 15 18194398033710817417
16945 1 18338230471157092521
20201158 50 17989204807012900150
20645477 70 17617083051579323327
20653085 51 14851607708385264127
20871998 184 18273214205349451903
20871998 22 18194963182824566459
21040471 1 18120927305217080313
21061003 4 16917069962359457706
23402539 116 18410562977187266566
23552423 10 18187081788528276201
23557571 272 18343029903905487484
23559900 14 18269547248925846922
2748010 2 18192978534340263777
29004967 10 16917349221006449328
369184 2 18411419471059928536
6333449 129 18342173328301754993

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.55
1.59
0.9
2.25
0.27
-0.2
-1.66
-0.41
-1.38
-0.04
0.38
-0.04
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
445.083

>  <PUBCHEM_SHAPE_VOLUME>
123.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
