5322111
 OpenBabel05082101313D

 39 40  0  0  1  0  0  0  0  0999 V2000
    2.0986    1.0242   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188    0.8920    0.6669 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2182   -0.6173    0.8966 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6867   -0.1325    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    1.4832    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    0.6168   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818    2.3101   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -1.7490    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    1.1968    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333   -1.7132   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834    0.5600    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524   -1.7422    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -2.8627   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021   -0.7520   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635    1.4859   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    1.4315    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -0.9114    1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992    0.1843    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -0.7992    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    1.1533   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    2.5725   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    1.3541   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    0.5929   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.3628   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    2.6424    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8534    2.1983   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    3.1168   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    2.1391    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    0.5734    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -0.8694   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -2.5894   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -1.5857    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009   -2.7440    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360   -2.9471    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -3.7308   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   -1.1468   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793    1.9430    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147    0.9673   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    2.2822   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  1  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5322111

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
13
8
15
16
10
4
14
6
5
12
9
7
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.28
12 0.14
13 -0.3
14 -0.29
15 0.14
3 0.12
34 0.15
35 0.15
36 0.15
8 -0.25
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 6 7 hydrophobe
4 1 2 3 4 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051357F0000000D

>  <PUBCHEM_MMFF94_ENERGY>
51.377

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18339640019030165137
11680986 33 18268429044630136674
12491281 212 18044938115385933904
13132413 78 18125158238998710022
13140716 1 18411132571560583552
13897977 150 18411133611306808393
14181834 199 18261104119740572966
14614273 12 18262793085770513285
15775835 57 18335140933455932493
15881359 60 17831258793488625023
16945 1 18338524031981681776
17990270 104 18193835938191864715
18186145 218 18271260407573317548
20510252 161 18054515978006927593
20511035 2 18200864068114686759
20523700 14 18410008858077125629
20645476 183 18042697271632751446
20645477 70 18263919952456603349
20671657 1 18339366253641310439
21130352 189 17976536118047479395
21501502 16 18411412904487722375
22802520 49 17985856880121862254
2334 1 18195526115212892800
23402539 116 17839455927746774502
23463225 33 18409442557679812003
23559900 14 18202290234466480332
2748010 2 18268151040002247200
2897 32 18266739267204038479
305870 269 18335699485637058282
353137 74 17977950407828236416
53812653 8 18120654896805301818
7364860 26 18341049606064566330

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.97
2.74
1.01
3.09
1.13
-0.19
-2.35
-0.4
-0.87
-0.14
-0.34
-0.12
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
627.358

>  <PUBCHEM_SHAPE_VOLUME>
181

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
