97895
 OpenBabel05082101313D

 21 20  0  0  1  0  0  0  0  0999 V2000
    1.4877    0.5271    0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    0.6464    0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552   -1.0500   -0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -0.1768   -0.2369 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6317   -0.2754   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518   -1.3882    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    0.5359    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    0.0881   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654    1.0929    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137   -0.4642   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775   -1.1506    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -0.6019   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -2.1896    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -1.1177    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -1.8459    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804   -0.0508   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017    1.4354   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    0.8719    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    1.9596   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497    1.3939    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544    0.6426    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  6  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
97895

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
2 -0.43
3 -0.57
4 0.56
5 0.28
8 0.66
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00017E670000000C

>  <PUBCHEM_MMFF94_ENERGY>
16.9438

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17095244704769706806
11062470 55 17489870431901113656
12932764 1 17894905213742057852
14325111 11 18410012135005082710
14390081 3 18413387618311651729
15775835 57 18408886213349136016
20653085 51 18343032102670091832
23235685 24 18040715861506167721
29004967 10 15482675688449565670
3248919 1 17749394788518495694
5460574 1 9151176450139661876

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
5.82
1.17
0.68
2.43
0.26
-0.03
-1.88
0.06
-0.39
-0.14
-0.04
0.09
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
306.275

>  <PUBCHEM_SHAPE_VOLUME>
106.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
