74363
 OpenBabel05082101303D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.1698   -0.9313    0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423    0.4735    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620    0.2009   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007    0.2856    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    0.8065   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    0.9996   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -1.2135   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -0.6213   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    1.4933    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -0.2016    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015    0.3305    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    0.9228   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   -0.5015    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    1.0278   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722    1.5236   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109    1.7925   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308   -1.4177   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -1.9538    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -1.3640   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -0.7393   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514   -1.3445   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330   -0.3192    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  3  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74363

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
13 0.15
16 0.15
2 0.14
22 0.4
4 -0.29
5 0.14
6 -0.29
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 7 hydrophobe

>  <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>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001227B0000001A

>  <PUBCHEM_MMFF94_ENERGY>
11.5185

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16200147711835413497
12932741 1 16226053331072606817
12932764 1 18411709793648455705
14128692 85 18342176699692703478
14390081 3 12035448358797700375
15310529 11 18186808014791904709
23552333 60 18341050812850182176
23552423 10 18268430324862264861
23552449 11 18201147840856521160
29004967 10 17604161384148075616

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
4.16
1.19
1.03
0.34
0.23
0.12
1.18
-0.33
0.22
-0.09
-0.22
-0.01
-0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
284.412

>  <PUBCHEM_SHAPE_VOLUME>
102.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
