8134
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -0.6305    0.8819    0.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061   -0.4857    0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328   -1.4105    0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    1.5731    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    0.6495   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    0.4599   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275   -0.2690   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -1.3992   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    2.4876   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927    1.8550    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    1.1911   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    0.3505   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401    1.3253   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -0.2585   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406   -0.5929   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    0.3689    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -1.7801   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -2.2409    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456   -0.9211   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569   -1.9933   -0.0829 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>
00001FC600000014

>  <PUBCHEM_MMFF94_ENERGY>
18.7446

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18334583425484213436
20096714 4 8574709117814744900
20201158 50 18409162203653012439
20651381 6 18340771425196136870
20711978 78 18198896088271424469
23552333 60 17988370384956274488
23552423 10 18187085065567224013
23552449 11 17774995847103032529
29004967 10 18341044228502027577

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.03
3.95
1.6
0.77
0.01
0.05
-0.05
2.24
-0.26
-0.37
0.18
0.08
-0.03
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
259.071

>  <PUBCHEM_SHAPE_VOLUME>
96.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
