78435
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.2922    2.3628    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991   -1.1894   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -0.5225   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897    1.7211    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535   -1.2734    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    0.0893    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    0.6053   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -0.7574   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756   -1.6967    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -2.3028    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    1.6105   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    0.5361    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019   -0.2116   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -2.7559    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -2.3007    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -2.3013   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -3.3035    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4937    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4939   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    2.6445   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443    2.5239   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199   -0.4447   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617    0.3532   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633    0.3528    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595   -1.1518   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
78435

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.14
12 0.14
13 0.63
14 0.28
15 0.15
2 -0.53
22 0.45
23 0.45
3 -0.43
4 -0.57
5 -0.14
6 0.09
7 -0.14
8 0.08
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
1 4 acceptor
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
25

>  <PUBCHEM_CONFORMER_ID>
0001326300000004

>  <PUBCHEM_MMFF94_ENERGY>
57.6485

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410577288250320659
10608611 8 18409444778204556949
10967382 1 18410856606889711076
11132069 177 18339634633104304666
11471102 20 18410569604807042325
11680986 33 18337957920895628202
12032990 46 18411143493551945758
12423570 1 10542906211053551330
13140716 1 18410570725709487594
13380535 21 18265624353876416462
13380535 76 18338795735955506978
13897977 150 18267300026750616541
14251717 144 18411695491866062231
14325111 11 18410573980983324737
14897335 6 18339919441133892430
15196674 1 18410574007138042511
15536298 74 18343582954069807816
15775835 57 18341618173692785997
16945 1 18266459982491856710
193761 8 17978511167284799302
20588541 1 18337955708934645093
20645477 70 18412539891005428063
21267235 1 18411146817846180782
21501502 16 18267300013818508278
2334 1 18410573959471649445
23402539 116 18271513222064255903
23402655 69 18342167878589442141
23463225 33 18408884010252491714
23559900 14 18343310250202299636
2748010 2 18337952285882685589
5084963 1 18201999889295360275
528886 8 18339637961851600170
53812653 166 18199465657038721208
63268167 104 18411984692977170593
69090 78 18343014523437806831
7364860 26 18343302587358215808
8809292 202 18260554445658015019

>  <PUBCHEM_SHAPE_MULTIPOLES>
264.64
5.16
2.29
0.59
1.94
0.01
0
-0.25
0
-0.42
0
-0.01
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
560.675

>  <PUBCHEM_SHAPE_VOLUME>
149.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
