12297
 OpenBabel05082101303D

 21 20  0  0  1  0  0  0  0  0999 V2000
   -1.3616    1.3254    0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452   -0.8935    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701   -0.3866    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    0.1034   -0.3033 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7305   -0.1239   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -0.3756   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494    0.3508   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.8445   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -1.1002    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    0.5181    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -1.1468    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745    0.3191   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -1.0365   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    0.6481   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485   -1.3024   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096    0.3858   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -0.5483    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487    1.2832    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -0.3993    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    0.5322   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    1.7834    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  6  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12297

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
26
11
20
13
28
23
18
10
1
30
27
16
22
29
8
12
25
14
4
3
24
19
7
9
21
15
2
17
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
21 0.4
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000030090000000B

>  <PUBCHEM_MMFF94_ENERGY>
2.5905

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18202280320616078054
14390081 3 18187363237919877348
15310529 11 17703790293035348246
16714656 1 18131067151724644295
20096714 4 17748830704582938450
20651381 17 18113613508519358054
21293036 1 18335133241411955743
23552423 10 18194116309457438843
29004967 10 14836401436771740866
5460574 1 9871752394645187926

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
4.26
0.98
0.85
1.33
0.05
0.01
0.6
-0.98
-0.21
0.18
-0.05
0.01
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
239.683

>  <PUBCHEM_SHAPE_VOLUME>
92.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
