6436311
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -1.6773    0.3112    0.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822    1.0431   -1.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -0.9932    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    0.5672    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025   -0.6216    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -0.6944   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    1.7506    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955    0.6763   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -0.2696    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -1.7696    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202   -2.0637    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -0.4767    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -1.4066   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    0.3754   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -0.9997   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522   -1.2363   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    1.9192    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    2.6486    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    1.6382    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -0.0358    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264    0.1611   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659   -2.2509   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -2.0219   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916   -2.1892    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436311

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
8
21
13
15
26
14
32
33
18
35
28
17
19
20
22
31
7
5
29
12
6
24
16
25
3
4
11
10
30
27
9
2
34

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
13 0.15
2 -0.57
3 0.14
4 -0.12
5 -0.29
7 0.14
8 0.71
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
006235D700000008

>  <PUBCHEM_MMFF94_ENERGY>
15.1265

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18200865197880613186
12897270 3 17095250202449242790
12932741 1 18264750151779915333
12932764 1 17968658220519018184
14128692 85 18334586749693941942
15310529 11 17386007200455405954
17841504 4 18059856211530795441
20201158 50 18411981334350109899
20281407 28 18334013882429146442
20711978 78 18058437867195337648
20711985 344 17313650569520129693
20871999 31 17458340866818190647
21028194 46 9655571911502275922
21061003 4 18131350774153296010
21293036 1 15357704110299451507
29004967 10 18130501934054721568
59915604 170 16009329693876011236

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.07
1.63
0.96
0.79
0.09
-0.21
-2.79
-0.17
-0.07
0.21
0.03
0.25
0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
360.301

>  <PUBCHEM_SHAPE_VOLUME>
122.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
