6430878
 OpenBabel05082101313D

 21 20  0  0  1  0  0  0  0  0999 V2000
    2.7527   -1.3840   -0.0036 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456   -0.7388   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    0.9343   -0.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173    0.5871   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418    0.1466    0.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1137   -0.4618   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526    1.2414    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639    0.0389    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394   -0.3638    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    1.5008   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    0.8538   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484   -0.0596    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -0.1050   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -1.3997   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346    2.1623    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    1.4802   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    0.9518    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287   -2.2310    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -0.2259    2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581   -1.4051    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286    0.2668    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  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>
6430878

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
53
12
48
52
54
1
26
50
25
22
44
45
13
46
43
18
16
51
11
17
49
14
33
2
29
27
35
9
5
31
7
10
37
8
21
34
28
30
41
39
20
38
32
23
40
36
24
47
42
15
6
4
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
18 0.18
2 -0.43
3 -0.57
5 0.23
6 0.28
8 0.66
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
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>
0062209E0000000C

>  <PUBCHEM_MMFF94_ENERGY>
10.9576

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 16702033005516138528
10857977 72 17458344156124504315
12897270 3 10879997960114073000
12932741 1 18114175307083921126
12932764 1 18342181076333027998
14390081 3 13542466432120881251
15775835 57 17632578287758278888
20645464 45 18113887273908381746
20651381 17 16128361645561373574
20653085 51 14189301507548084986
20711983 138 17823411604776240266
20715346 28 18260264144290837126
230 275 16056331526360692266
23552423 10 14708074200773462887
29004967 10 17894906339234485916
3248919 1 17530961401596788230
369184 2 18343579655355595927

>  <PUBCHEM_SHAPE_MULTIPOLES>
177.33
5.04
1.25
1.14
0.67
0.02
0.04
-0.34
1.63
-1.12
0.08
0.53
-0.01
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
314.736

>  <PUBCHEM_SHAPE_VOLUME>
117.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
