11971259
 OpenBabel05082101313D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -0.3799    0.3019   -0.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374   -0.2446    1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.5290   -0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012    0.4366    0.3170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5710   -0.4436   -0.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6854   -0.1933    0.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2701   -1.1603    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    1.9111    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    0.5136   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897   -1.6503   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -1.1487   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -0.1217    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -1.3640    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -2.1186    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    2.4964   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    2.3430    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    2.0493    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814   -0.0319   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122    1.2386    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583    1.0902   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -2.0191   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524   -2.2807    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -1.8182   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    0.1380   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  1  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  6  0  0  0
  6 10  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11971259

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
2 -0.56
24 0.4
3 -0.68
4 0.56
5 0.28
6 0.28
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
5 1 2 4 5 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00B6AABB0000001A

>  <PUBCHEM_MMFF94_ENERGY>
29.1306

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.416

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17043448636056843800
12423570 1 12938941699215640195
13024252 1 17972336013762536074
137420 1 9789641763909903344
14128692 85 16987987444269700277
16945 1 18343014506283999537
18185500 45 18060136548404612278
20653085 51 16515982388401743508
21040471 1 17459167682076031369
21930827 45 17749664220359396929
23552423 10 18192714444900660974
29004967 10 18343016713786452490
5084963 1 17459444780354551327
68250623 7 17622733020304228355

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
2.96
1.54
1.04
0.63
0.25
-0.1
-0.19
0.87
-0.45
-0.24
0.11
0.01
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
372.735

>  <PUBCHEM_SHAPE_VOLUME>
114.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
