6992244
 OpenBabel05082101313D

 25 24  0  0  1  0  0  0  0  0999 V2000
   -1.4798   -1.6481    0.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -0.1334    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119    0.6417    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902    0.4890    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -0.0016    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.2904   -0.1925 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7211   -0.0719   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160    0.2899    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    0.7248   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -0.1359   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -1.1761    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    0.6694    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    1.6805    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236    1.5238    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5343    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536    0.5928    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150   -1.0080    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -0.3031   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -0.8204   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    0.8976   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609   -0.3637   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    0.3470    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -1.6602    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8107    1.1215   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    0.6920   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  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  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6992244

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
11
5
38
20
41
32
2
40
37
29
3
22
4
39
15
16
10
33
19
35
27
21
28
17
30
8
14
13
31
34
18
9
23
7
26
6
12
24
25

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
22 0.15
23 0.4
24 0.15
25 0.15
6 0.42
8 -0.29
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
1 9 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
006AB1740000000B

>  <PUBCHEM_MMFF94_ENERGY>
4.4629

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.38

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17775844618444999097
11987891 27 14045736006640740300
12932764 1 17385990810839105352
14251717 144 16271931471828008972
14325111 11 18272647986804403936
177051 138 12679467473736215892
190213 19 17240482502775944312
20201158 50 17846503616829044462
20211469 26 14333411142289275284
20279233 1 17846499249084642118
20645477 70 17203613657931169686
20651381 32 17418095429520759456
21119208 17 18041002825931078734
22485316 2 15051726482509162380
3248919 1 17632866355757591752

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
7.39
0.98
0.89
0.56
0.27
0.16
-0.8
1.82
-0.37
-0.12
0.42
-0.01
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.699

>  <PUBCHEM_SHAPE_VOLUME>
116.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
