5363491
 OpenBabel05082101313D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.1182   -0.6251    0.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    1.0648   -0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -1.6412    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -1.2099    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -0.5134   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.1056   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976    0.3431    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    0.6013    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492    1.3182    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248    0.7678    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -1.8374   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -2.5641    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -1.4418    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964   -0.3481   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -0.1515   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107    0.4207    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    0.7431   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    1.4686    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    2.2965   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648    0.6686   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360    0.1564    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777    1.8144    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363491

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
28
3
27
21
23
16
17
6
18
26
9
12
10
24
15
5
25
13
20
7
4
19
8
14
11
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.14
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.57
3 0.42
4 -0.29
5 -0.15
6 -0.15
7 -0.29
8 0.66
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051D7230000001C

>  <PUBCHEM_MMFF94_ENERGY>
26.8152

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18272938232183636241
10857977 72 16443350853752789255
12897270 3 12391515295231941013
12932764 1 17822006459171046287
14325111 11 18411981377499788207
14390081 3 18202279234110645289
15775835 57 18273496784143378409
170605 34 18342461434739599703
177051 138 12540693721474260321
20653085 51 17916875753930521908
20711983 171 17632574950885071005
20871998 22 17908421351480229366
23235685 24 18335978757126630604

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.95
1.48
0.83
3.25
0.25
-0.06
-3.12
1.18
-0.9
0.08
0.22
0.02
-0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
367.48

>  <PUBCHEM_SHAPE_VOLUME>
118.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
