106217
 OpenBabel05082101313D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.7041   -0.9227   -0.8777 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    0.6811   -0.4349 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    1.8822    0.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -0.4801    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061   -0.3001    1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -1.5855   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    0.8433   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956   -0.1182    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    0.5660    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -1.1912    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -0.1420    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -2.5456    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985   -1.3309    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060   -1.7225   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    0.8288   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.6331    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215    0.6451    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.8261   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106217

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
6
5
11
4
9
7
1
10
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.23
15 0.06
2 -0.23
3 -0.57
4 0.29
7 0.45
8 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 8 hydrophobe
3 4 5 6 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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00019EE900000006

>  <PUBCHEM_MMFF94_ENERGY>
12.4566

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12921930699808985367
20653085 51 18199477566887983212
21040471 1 18193569860588598740
21922407 69 15577286525178659908
23552449 1 18412545439649467620
24536 1 16987735492977517822
29004967 10 18049174546398641787
369184 2 18335138730279861562
5084963 1 18130519616598804406
54338 74 18041840730652611844
5943 1 17192969444586717947

>  <PUBCHEM_SHAPE_MULTIPOLES>
166.47
3.5
1.56
1.11
3.25
0.39
0.31
-0.23
0.25
-0.96
-0.19
-0.02
-0.13
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
280.518

>  <PUBCHEM_SHAPE_VOLUME>
115.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
