24473
 OpenBabel05082101303D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -1.3791   -1.9400    0.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    0.1933   -0.9212 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3448    1.5224   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    0.3631   -0.2318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8481    1.5268    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -0.9929   -1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -0.9453   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    0.0007    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    0.3427    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446    0.5927    1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -0.6635    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164    0.2323   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    1.7030   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104    2.3645   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    0.4721   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420    1.6523    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    2.4486   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -1.9485   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -0.9761   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408   -0.4666    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    0.1848    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904    1.2860    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3150    1.6847    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    0.1273    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    0.3701    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605   -0.7991    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -1.0894   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  6  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24473

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
19
27
10
25
29
11
26
24
28
20
12
21
6
15
22
2
16
3
1
17
23
13
18
9
5
8
7
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 -0.3
2 0.14
26 0.15
27 0.15
4 0.06
6 0.06
7 0.45
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00005F990000001B

>  <PUBCHEM_MMFF94_ENERGY>
26.0945

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 13123010326604322046
12423570 1 11308455595396609311
12897270 3 9367340444523569730
13024252 1 13840829847357278044
13571099 52 16415194542386670305
137420 1 10956860622103255756
14128692 85 15936706916121697233
15076042 46 17899963955172493512
15310529 11 15719386218103973204
16945 1 18412264995533271916
18185500 45 17967809487488742378
20511035 2 18200594842310500653
20653085 51 14548724149539425248
20653091 64 17752485635657212261
207724 885 18260270737150032454
21040471 1 18341627987877686893
21922407 69 17753613738908644995
23235685 24 18341335509020846357
23552423 10 17754468072465589677
241688 4 17690305719202453405
29004967 10 14706925133707459076
369184 2 16773500140487971206
5084963 1 18342449322842121797
68250623 7 17899717917823288012

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.54
1.57
1.22
0.3
0.17
-0.11
0.32
-1.2
-0.44
0.11
0.27
-0.16
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.808

>  <PUBCHEM_SHAPE_VOLUME>
130.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
