85803
 OpenBabel05082101303D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -1.6023    0.5975    0.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    2.1418   -0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    0.6999    0.9301 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3883   -0.7543    1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    0.8517    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -1.7093    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -0.2702   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451   -1.4130   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    1.2477    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273   -0.0979   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -1.2937   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    1.3094    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635   -0.8901    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -1.0579    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239    0.8795    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    1.8019   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058   -1.7687   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -2.7218    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831   -0.1329   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   -2.1720   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490    0.5903   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142   -0.3731   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -1.8677   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -1.9582    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -0.9599    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  1  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85803

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
25
13
14
26
15
27
6
2
4
23
16
24
10
5
3
12
22
8
20
21
17
7
19
18
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.28
19 0.15
2 -0.57
20 0.15
3 0.06
5 0.14
6 0.14
7 -0.29
8 -0.29
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 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>
00014F2B00000019

>  <PUBCHEM_MMFF94_ENERGY>
21.7644

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9115554253416585960
12897270 3 18410012100349984422
13380535 239 18337948978778947364
14128692 85 18130231428419456966
16945 1 17846213422852289010
18185500 45 17472422045493334754
20653091 64 12822139037114194752
23211744 25 18189908521459854082
23552423 10 18336550404256827647
241688 4 18338522945239002296
2748010 2 18411411817528401383
29004967 10 16558461990118360922
5084963 1 18410858716119586560

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.38
1.89
1.06
1.88
0.16
-0.16
-0.99
0.77
-0.02
0.25
-0.2
-0.06
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
425.106

>  <PUBCHEM_SHAPE_VOLUME>
125.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
