16441
 OpenBabel05082101303D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -3.4232   -0.9871    0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697    0.4512   -0.7185 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4718   -0.4978   -1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    1.6907   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -0.9143   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -0.2393    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    0.2191   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187    1.3940    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -0.9057    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -0.2585    1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867    0.0477    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.8173   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234   -1.3938   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    0.0133   -2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    2.3855   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    2.2395    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -1.7229   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079   -1.3251   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293    2.1930    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -1.6677   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739   -0.1695   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -1.3985    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   -0.7712    2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316    0.2018    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.9064    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16441

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.3
11 0.5
19 0.15
2 0.14
23 0.15
24 0.15
25 0.06
4 0.14
5 0.14
6 -0.28
7 -0.12
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000403900000002

>  <PUBCHEM_MMFF94_ENERGY>
13.3966

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18131069337646622637
10857977 72 18202569483963978511
11769659 78 17676481739752776939
12423570 1 11353585247864502700
12897270 3 14201401560229476322
13571099 52 14261628430495495618
14128692 85 17386011671310587266
16945 1 17418090992656070996
20201158 50 13840268065587462554
20653091 64 18188779456046368377
21028194 46 11671773909884682852
21293036 1 11530489930069907907
2748010 2 17771080297397173293
29004967 10 15574719062580521364
353137 74 10953733378820998127
5084963 1 18059858346039759875
528862 383 18117554243755341876
59915604 170 12829500220470872094

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.27
1.33
1.25
0.97
0.4
-0.1
-1.58
-1.33
0.15
0.19
-0.43
-0.15
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
442.23

>  <PUBCHEM_SHAPE_VOLUME>
128.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
