70972
  -OEChem-09042105023D

 19 20  0     0  0  0  0  0  0999 V2000
   -1.4450   -0.3948    0.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    0.8291    0.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    1.2691   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728    0.5434   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    0.3827   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799    0.6069   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661   -0.7614   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908   -0.3543   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -1.0913   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -0.9364    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602   -0.0930    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449    1.9775   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599    1.8661    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160    1.2624   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -1.3147   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727   -0.5930   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -1.9490   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640   -1.7087    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011    0.0970    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70972

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
5
9
4
10
7
1
8
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.28
10 -0.01
11 -0.01
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.28
3 0.36
4 -0.04
5 -0.04
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 1 4 6 8 10 rings
5 2 5 7 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001153C00000002

> <PUBCHEM_MMFF94_ENERGY>
5.8347

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18131349726218218444
11062470 55 18408600361869419997
12716758 59 17968653818124876609
12932764 1 16917065559780823088
13296908 3 18410013229931631871
15775835 57 8214140754811101393
20201158 50 18408884027263698723
20279233 1 18408882936278611095
20281407 28 18410860953391359374
20645477 70 18130500830111308231
20711985 344 18044934575969157900
21028194 46 10015866487383089973
21119208 17 15357693076386101631
23559900 14 18040705936622736856
29004967 10 18343023302203078376
3248919 1 18408044004627604956
369184 2 17346881139510901697
57812782 119 18335977618791531094
581208 293 18202558505895792182
81228 2 18192153698213215177

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.65
1.15
0.91
0.18
0.04
-0.01
-1.32
0.02
0.08
-0.01
-0.17
-0.08
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.223

> <PUBCHEM_SHAPE_VOLUME>
120.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$