332
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.1200    1.1330    0.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -1.6144    0.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730    0.2203   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159    0.3742    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    0.9866    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -1.0046    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -1.1584   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -1.7710   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    0.8589   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044    1.6688   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    0.3066    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    2.0624    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -1.7824   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656   -2.8456   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    1.8909   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657    0.8648   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    2.3399   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641    2.2410   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300   -2.5686   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    0.8867    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455   -0.7050    0.5679 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  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
332

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
4
3
1
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.28
11 -0.3
12 0.15
13 0.15
14 0.15
15 0.15
19 0.45
2 -0.53
20 0.15
21 0.15
3 0.03
4 0.08
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 2 donor
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>
3

>  <PUBCHEM_CONFORMER_ID>
0000014C00000003

>  <PUBCHEM_MMFF94_ENERGY>
39.8137

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18340486780554388213
12138202 97 18410285896104492015
13380535 21 18340221695035884534
13380535 76 18339357470295962063
14325111 11 18411702106110403672
14897335 6 18339073796269440196
16945 1 18266744769015225990
20871998 184 18128825320350945470
21040471 1 18411142394024142920
23235685 24 18340481175485215304
23402539 116 18268419299607636175
23402655 69 18198608957614478821
23552423 10 18334583434158940134
23559900 14 18201726142183445276
241688 4 17693090077675757931
2748010 2 18341063925295932622
369184 2 17917151714380214690
5084963 1 18129669741107111050
528886 8 18411695457121247440
53812653 166 18272650147199496744
6333449 129 18342457057978034000

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.7
1.85
0.68
2.44
0.44
0.02
-1.84
0.1
-1.12
0.14
-0.09
-0.07
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.604

>  <PUBCHEM_SHAPE_VOLUME>
124.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
