8134
  -OEChem-04252406323D

 20 19  0     0  0  0  0  0  0999 V2000
   -0.5796   -0.3550   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590    0.4668   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696    0.2108    0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651    0.4864    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -0.3756    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    0.4029   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659   -0.5467   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614   -0.2897    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    1.1370   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    1.1307    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -1.0299   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -1.0156    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    1.0448    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    1.0533   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -1.2168    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580   -1.1726   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205   -0.8909    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056    0.4049   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242   -0.9349   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737    0.7318    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  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
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8134

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
2 -0.56
20 0.4
3 -0.68
4 0.28
5 0.28
6 0.28
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00001FC600000005

> <PUBCHEM_MMFF94_ENERGY>
13.6258

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575093258301249
14325111 11 18410575093258340230
190213 19 16415482657414468846
20719005 15 18410575093511599787
5460574 1 9295290538382117028

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
7.83
0.75
0.58
0.35
0.01
0
0.49
-0.02
-0.01
0
0.02
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
256.313

> <PUBCHEM_SHAPE_VOLUME>
98

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$