6430307
 OpenBabel05082101313D

 23 22  0  0  1  0  0  0  0  0999 V2000
    1.8700    1.6711    0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    0.3317    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.4708   -0.2021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7331   -0.9580    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704    0.0553   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   -1.0795   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -0.6872   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    0.7904    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -0.5946   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    1.2097    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396    0.3579    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    0.5330   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -1.8338    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647   -0.3528   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216    0.7609   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -2.0457   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -1.6828    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    0.1144    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578    1.5940   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    1.2387    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    1.6563    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0326   -1.4797   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    0.3415   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  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  7  1  0  0  0  0
  3 12  1  6  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6430307

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
20
42
55
36
38
45
22
58
43
16
19
47
39
15
59
44
17
41
29
49
57
18
53
40
54
56
35
31
50
12
48
51
8
52
30
1
32
9
7
10
46
27
3
14
23
21
2
13
37
6
25
34
33
5
28
11
24
26

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
13 0.15
16 0.15
17 0.15
2 0.14
21 0.4
22 0.15
23 0.15
3 0.42
4 -0.29
5 0.14
6 -0.29
7 -0.29
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 8 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00621E630000002A

>  <PUBCHEM_MMFF94_ENERGY>
9.7762

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15213022648403187669
11062470 55 16415474930815847627
12932764 1 17531236275303768763
14325111 11 18408884066234681635
14390081 3 18187357770574131053
15310529 11 18058166313909488111
15775835 57 17894911785184361151
18511873 20 18343019952286700143
19973954 147 18190181372094930341
20201158 50 18343022159879070806
20211469 26 12751238077689958494
20651381 22 11097860683305180547
20653085 51 18333455360919290729
21930827 45 16588313842165072890
23235685 24 15864070966130220791
23552423 10 18262517112320029970
3248919 1 18265601246888924049
9939556 21 18343299301249357175

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.43
1.27
0.84
0.28
0.22
-0.03
0.3
1.1
-0.15
-0.07
0.17
-0.03
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
328.083

>  <PUBCHEM_SHAPE_VOLUME>
113.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
