86750
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
    1.7596    1.2235   -0.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    0.0922    0.1696 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8811   -0.8842   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    0.6284    1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -0.5259    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.3948   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    0.0965    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -0.5950    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849   -0.0675   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047   -0.9455    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970    1.3724   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -1.0929   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -1.8414    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -0.1875    2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    1.2803    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979    1.2446    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   -1.5854    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097    0.5679   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517   -0.3016    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -1.1159   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926    1.1578   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    1.7212   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860   -1.6606    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1514   -1.9878    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0557   -0.5855    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700   -0.9335   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288    1.7930    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    2.0086   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391    1.4460   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  3  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86750

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 0.14
11 0.14
17 0.15
2 0.42
21 0.15
22 0.4
23 0.15
5 -0.29
7 -0.15
8 -0.15
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 6 hydrophobe
3 9 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000152DE0000000C

>  <PUBCHEM_MMFF94_ENERGY>
18.4553

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 15267342907955832190
11062470 55 8502656999918050711
12932764 1 17989480840471774935
13296908 3 18202559592559402377
14144814 61 17530960280932103241
14252887 29 16415206641942883838
14325111 11 18410292514833730635
17834072 33 18261397796893237190
18186145 218 17704352177900242043
190213 19 18411133649908545671
1986462 14 18409731738255106583
20645477 70 17346601863399431878
20828058 21 18259704492856617671
22485316 2 18412543185087120742
23402539 116 18187361004795320550
23402655 69 18336547127212741749
23557571 272 18411705361933036773
3248919 1 18114175358998126883
42 15 17917715699093901483
57812782 119 17775282742275443801

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.52
1.15
0.92
2.58
0.19
-0.2
-1.05
0.88
0.39
0.08
-0.59
0.2
0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
411.435

>  <PUBCHEM_SHAPE_VOLUME>
139.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
