17868
 OpenBabel05082101303D

 26 27  0  0  1  0  0  0  0  0999 V2000
    0.4968   -0.0637   -0.5428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4506    0.8263    0.2394 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1229    1.2966   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732   -1.3103   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -0.2604   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210    0.0744    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547   -1.1136   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    1.0786    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -1.1662    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    0.6384    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    1.2834    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    1.3403   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661    2.1638   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -2.2370   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -1.3960   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -0.7486   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -1.8222   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383    1.6808    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    0.8872    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492    1.6749   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -0.7719    1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -1.2411    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -2.1853    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    0.8086    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -0.0352    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990    1.5934    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  1  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  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
M  END
>  <PUBCHEM_COMPOUND_CID>
17868

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
5
6
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.19
10 0.14
11 0.1
12 0.1
13 0.1
17 0.15
2 -0.06
3 -0.2
4 0.23
5 0.09
6 -0.18
7 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 5 8 9 hydrophobe
6 1 2 3 4 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000045CC00000005

>  <PUBCHEM_MMFF94_ENERGY>
30.9435

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410300172802695409
12423570 1 10928238783743246207
13024252 1 16371554878746448206
13839132 238 17203066109303417721
15557651 10 15769777935627442376
16945 1 18269835311406332991
18185500 45 18192422185345349230
20653091 64 18044943608422109187
21040471 1 18059311901972691919
21061003 4 17167855400649264924
23236772 104 18195526119470871896
23552423 10 18261391212629302886
2748010 2 17404578875166414630
29004967 10 17168141260518351476
369184 2 18114167636314489314
5084963 1 16701745947129311528

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.49
1.45
1.11
0.34
0.1
0.04
-0.46
1.39
-0.19
-0.13
0
0.08
-0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
424.902

>  <PUBCHEM_SHAPE_VOLUME>
122

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
