20358
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.4683   -0.8852   -0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956    0.6864    0.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625   -0.3882    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773    0.9670   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613   -1.4015   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    1.4969    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -0.8718    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    0.4835   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -0.0870   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -0.2715    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071    0.8745   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930    1.7159   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   -2.3428    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384   -1.6481   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613    2.4316   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    1.7329    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610   -0.7763    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920   -1.5908    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    0.8661    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.3589   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862   -0.3426   -1.0485 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 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20358

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
21 0.06
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>
9

>  <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>
00004F8600000002

>  <PUBCHEM_MMFF94_ENERGY>
10.9553

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18335980964602592961
12897270 3 18413109433253347238
12932764 1 18131636694468819118
14325111 11 18410856521043229636
14390081 3 18343017765990162384
15310529 11 14907905950648720351
16714656 1 18409451375416443095
16945 1 18408329899288920631
19973954 147 18413112736310271896
20645464 45 18202001019082761990
20871998 184 18200318843639015391
21040471 1 18191311480927116397
23235685 24 18337106770415923709
23552423 10 18114189596577602598
2748010 2 18192439575841932687
29004967 10 18411426132438199067
369184 2 16225764125028084837
5084963 1 17896890862995938390
6333449 129 18413103970123511895

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.87
1.45
0.71
1.76
0.05
0.02
0.3
0.35
-0.58
-0.01
0.07
0.02
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
336.564

>  <PUBCHEM_SHAPE_VOLUME>
103.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
