5365587
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.1977   -0.7576    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    1.1095   -0.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -0.1024   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -0.3028    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    0.2852   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -1.0118   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -0.1298    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970    0.3959   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    0.5138    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    0.9492   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662   -0.3025   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -0.5706    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -2.0657   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -0.8561   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    1.2554   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -0.4528   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -0.2856    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103    0.6969   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4300    1.1434    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793   -0.5622    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    0.8806    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  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 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365587

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
51
58
14
27
43
53
23
57
20
59
16
21
35
38
65
10
25
33
46
24
18
28
17
63
22
26
42
31
61
6
56
50
13
4
66
9
48
12
45
5
55
8
30
2
54
11
47
68
36
67
39
19
40
34
3
15
37
44
49
60
7
41
62
52
32
64

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
12 0.15
17 0.15
2 -0.57
21 0.06
3 0.14
4 -0.29
5 0.14
6 0.28
7 -0.29
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0051DF5300000033

>  <PUBCHEM_MMFF94_ENERGY>
18.0965

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 13623532350684250511
11062470 55 18408603660678486401
12897270 3 15770057224449929451
12932764 1 18187367588737747823
14325111 11 18408322172853927123
14390081 3 18260266322129458417
190213 19 13254792443439214379
21119208 17 16128658552440169469
21293036 1 15984820462668928104
22485316 2 9511456710815675329
23552423 10 16414091659515743159
3248919 1 17917714565301747739

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
6.66
0.95
0.88
3.16
0.08
0.03
-1.91
-0.68
-0.67
-0.09
0.01
0.01
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
316.378

>  <PUBCHEM_SHAPE_VOLUME>
109.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
