10976
 OpenBabel05082101303D

 24 23  0  0  1  0  0  0  0  0999 V2000
   -3.0815    0.5036   -0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    0.3736    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887    0.9358    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -0.0728   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048   -0.0879   -0.2892 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5636   -0.6708   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826   -1.3269    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993    0.3452    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    1.1741    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800   -0.4494    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    1.2703    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240    1.8335   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    0.7737   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -0.8485   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -0.3721   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -1.5548    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -1.0026   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -1.9177    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140   -1.0596    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -1.9716    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220    0.5649    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168    1.2818   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192   -0.0534    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513    0.7540    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  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  6  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10976

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
28
52
60
39
43
12
47
56
2
25
54
41
58
4
9
36
46
61
35
21
10
57
22
44
45
59
29
20
19
55
14
33
27
38
53
16
31
13
48
24
8
50
40
32
37
42
5
17
18
3
49
11
26
15
34
7
23
30
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
24 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 8 hydrophobe
4 2 3 4 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
00002AE00000001C

>  <PUBCHEM_MMFF94_ENERGY>
4.4348

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18202277035250907298
11062470 55 18272930509637213644
12716758 59 18261391122266158643
12897270 3 18412267224784789772
12932764 1 17385725794298346796
14325111 11 18334295379255077386
20201158 50 18272933812583186790
20211469 26 18130506345149736254
20651381 22 15339116844741153004
21293036 1 18410004438576636765
29004967 10 17918281960551309282
3248919 1 18342745100281441648
5084963 1 10881690121372997196
5460574 1 12684814407250523780

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
5.16
1.06
0.84
1.95
0.17
-0.02
0.2
0.31
-0.39
-0.14
-0.06
0.03
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
279.119

>  <PUBCHEM_SHAPE_VOLUME>
105

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
