14491
 OpenBabel05082101303D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.9673    1.5897    0.4511 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    0.4356    0.2274 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -0.8854    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -0.3581   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -1.0582   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -0.2283    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    0.2125   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716    0.2923   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264   -1.8598    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259   -0.2175    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    0.6303   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2838   -1.0323   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336   -1.4172    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -1.8447   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   -1.2105    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.4442    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999   -0.0047   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    0.5389   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -0.3779   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    1.2798   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    2.4618   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572    0.8958   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  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
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14491

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
23
9
5
30
29
47
24
37
3
35
1
21
4
42
28
33
27
26
41
18
32
31
10
46
38
34
39
40
22
20
36
14
17
44
43
12
19
6
45
13
25
8
16
11
7
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
2 -0.41
21 0.18
22 0.18
7 0.23
8 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000389B00000009

>  <PUBCHEM_MMFF94_ENERGY>
5.4857

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18334864887360069037
11062470 55 18131069355201005622
12162725 195 18335985362791697772
12932764 1 17417806261920329771
14123260 362 18338814350328229388
14325111 11 18408885148524456622
14390081 3 18411418422992871753
15775835 57 18334858260436579825
20211469 16 9654992469333458281
20211469 26 11458433457197961409
20281407 28 9007059054271300316
20645464 45 14707206600120557027
20645477 56 18272093794352706561
20653085 51 18198917928470183891
20828058 44 8286208240717972092
21293036 1 16487252188053863422
23380061 127 18411697724879875359
23402539 116 18340760537912990719
3248919 1 18040438823510521502
42627469 27 17967254178392956008

>  <PUBCHEM_SHAPE_MULTIPOLES>
172.34
7.2
1.29
0.85
5.83
0.31
-0.01
2.62
-0.03
-1.26
0.19
-0.1
0.01
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
282.381

>  <PUBCHEM_SHAPE_VOLUME>
118.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
