170833
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -0.0778   -2.6815    0.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -0.4314    0.5187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6760    0.5883   -0.3288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0221   -1.3256   -0.3377 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5018   -0.9295   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    0.4199    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    1.2696    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    0.4422   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    0.9732   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229    0.7810    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618    0.8939   -1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   -1.0866    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    0.9789   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -1.3748   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -1.4088   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -1.3354    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -0.2553    2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    1.0690    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    2.2254    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    1.5263    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    0.6178    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    0.5393   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686    2.0609   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024   -2.9600   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -0.1307    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277    1.3092    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969    1.4231   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    1.5318   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    0.6424   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  1  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  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 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
170833

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
6
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.3
2 0.14
24 0.4
28 0.15
29 0.15
4 0.28
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <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>
3

>  <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>
00029B5100000003

>  <PUBCHEM_MMFF94_ENERGY>
29.6742

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18336543807229564446
10857977 72 16878523258244003293
12423570 1 14445253701437674363
13024252 1 15141515999479049640
137420 1 16622421607908394019
13839132 238 17168982270923233221
14648413 74 17683232573912745973
14817 1 9917763601935130515
15557651 10 18113891693240201945
15775835 57 18334577962164629956
16945 1 17274825739853199961
18185500 45 17699847323973609371
20653085 51 18115319993636964148
20711985 344 17905877433565377034
20820808 20 18341614772073594913
21040471 1 18340197596058607426
21930827 45 18197205056551930426
23211744 25 18058431248888065975
23211744 41 17603864451536373013
23235685 24 18412260648942290472
23552423 10 17982739575599226819
241688 4 16825308810582542538
25 1 18201444661661754880
5084963 1 17241050885794384477
528886 8 18412824676900776761
535629 181 16917079870701582616
81228 2 17759793032922378259

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.55
1.78
1.2
0.07
1.35
-0.03
-1.74
0.58
0.26
-0.01
-0.24
-0.35
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.169

>  <PUBCHEM_SHAPE_VOLUME>
132.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
