94221
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
    1.6335   -1.6207    1.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    0.0138    0.2795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0896   -1.0589   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132   -1.0038   -0.1955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3258    1.4115   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720    0.3992   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    1.4795   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341   -0.0760    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    0.5316   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986    0.9052    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493   -0.9814   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -0.1647    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147   -0.9083   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -2.0632   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -1.6046   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636    2.1330    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    1.7506   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    2.4748   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    0.0376   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    0.0728    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880    1.5784   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    0.8720    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305    1.9249    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641    0.6853    0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921   -1.7383    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -1.0133   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862   -1.7122   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  1  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  6  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 19  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
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94221

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.3
18 0.15
2 0.14
25 0.4
26 0.15
27 0.15
4 0.42
5 0.14
6 -0.28
7 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0001700D00000002

>  <PUBCHEM_MMFF94_ENERGY>
14.431

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17748826349596922292
12932764 1 18261395507670373919
14128692 85 18059571468257922159
14325111 11 18271528683930625516
14993402 34 18271804656980175942
15757776 16 18336816589224045111
15775835 57 18341619213064465033
16945 1 18186800300708959100
19026448 4 16200436883652078916
193761 8 17762341318876453780
20201158 50 18113616798205824563
21040471 1 18195811988304751196
23235685 24 18333732450655283700
23402539 116 18131067139219622212
23402655 69 18269543971792220237
23552423 10 18336828696937234525
2748010 2 16465581561141999500
29004967 10 17749113287492445393
5084963 1 18341049738966037333
528862 383 18113891646248646082
528886 8 18341894095292587745
53655031 270 18409450250367178696
63268167 104 18410291397973500169

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.89
1.58
0.84
0.61
0.01
0.08
-0.43
0
-0.12
0.07
0.13
0.17
-0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.779

>  <PUBCHEM_SHAPE_VOLUME>
131.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
