8365
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.6816   -0.6518    0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -2.0568    0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    1.6449    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    0.3253    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740   -0.9617    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    1.4331   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    0.5346    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817   -0.6835   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570   -1.1408    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    1.2537   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024   -0.0331   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    0.3361    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    2.4452   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789   -1.6914   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -0.5056   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -2.1376    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    2.1161   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792   -0.1725   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147    0.0399    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943    1.3250   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    0.4265    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -2.8587    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8365

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
13 0.15
16 0.15
17 0.15
18 0.15
2 -0.53
22 0.45
3 -0.57
4 0.09
5 0.08
6 -0.15
7 0.63
8 0.28
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 donor
1 3 acceptor
6 4 5 6 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
000020AD00000011

>  <PUBCHEM_MMFF94_ENERGY>
40.2152

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341045293902057680
11206711 2 18408601440085462309
12032990 46 18337115669619933003
12932764 1 17603296042574198812
13024252 1 13479132393692480493
13380535 76 18411135827114463190
14144814 61 18409166593314849698
14325111 11 18410856529685931220
15775835 57 18187929430388951785
16945 1 18410289169054200587
18186145 218 18270967830142751756
193761 8 17833833055078079913
20201158 50 18272371966525985926
20645476 183 17750253502889691990
20871998 184 18200879590200334879
21501502 16 18267585895426272940
23235685 24 18411412873953258029
23402539 116 18341600529835252589
23402655 69 18196073466721237037
23463225 33 18190175690043283754
23552423 10 18188490297298974365
23559900 14 18270963449961736766
2748010 2 18265612259364419109
369184 2 15267341808011674751
5084963 1 18201719561291124001
528886 8 18410286987073618827
53812653 166 18341608196615613456
6333449 129 18411978070090114180
69090 78 18130782382481747927
7364860 26 18198061589275074600

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
5.46
1.68
0.62
3.15
0.15
0.01
-0.34
0.12
-0.44
-0.02
0.05
0
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
478.134

>  <PUBCHEM_SHAPE_VOLUME>
130.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
