14242
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.1673    0.0984   -0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    0.9695   -0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    0.1487    1.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962   -0.9266    0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -0.2844    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -0.9973   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151   -1.0922   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -0.1894    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -0.3788   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457    0.8660   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659    1.7860    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -0.1019    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    0.7024   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -1.9676    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -1.2005   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -1.2813   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -2.0546    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687    1.0252   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764    1.8396   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0075    0.3206    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604    2.8331   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204    1.5864   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732    1.6073    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14242

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
29
49
4
41
22
20
59
54
45
28
25
23
67
9
30
8
31
52
7
65
60
40
21
42
5
46
68
27
6
15
39
13
34
37
14
51
17
66
61
63
35
12
16
69
53
33
32
58
55
50
11
47
64
44
43
56
62
18
19
57
38
2
3
26
10
36
24

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.28
11 0.28
2 -0.43
3 -0.57
4 -0.57
6 0.06
7 0.06
8 0.66
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
000037A20000001D

>  <PUBCHEM_MMFF94_ENERGY>
13.8421

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18131636659839795568
124424 183 18040715827289042530
12932764 1 18113060441122498858
13922767 16 18409725154128244458
14251710 61 9150908194977784456
14252887 29 12324235041015778752
14325111 11 18410293652752339150
14897335 6 18271239529889843830
15477762 27 10591754398650327738
177051 138 9727637215037966813
18186145 218 18341344348174265730
190213 19 17775566429128871367
20606313 2 18413386544802014244
20645477 70 18410854326521085694
20711983 171 16988575567016108177
21293036 1 14045736028041632631
21499 59 18272651289608049862
22169311 14 17385723590837699402
22926399 37 18201718470680965929
23380061 50 17968098642046320131
23402655 69 18131067121596699669
3248919 1 17703516536004364798

>  <PUBCHEM_SHAPE_MULTIPOLES>
202.9
8.03
1.36
0.84
1.91
0.39
-0.17
2.98
0.59
-1.24
0.08
0.66
0.04
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
379.443

>  <PUBCHEM_SHAPE_VOLUME>
127.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
