638011
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -2.8359   -1.2581    0.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    2.0222   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    1.8122    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932    0.9075   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    0.5569   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829   -0.6985    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108    1.0804    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -0.1951   -0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -1.8371   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -1.1017    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133   -1.2887   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418    2.1065   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    2.9854   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111    2.6667   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    1.8086    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    0.7122   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928    0.2497    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    1.2320    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901    1.9729    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736   -2.5882   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -2.3138    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -1.5103   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737   -1.7645    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -0.2547    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -1.6576    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -0.3327   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   -2.1211   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  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 11  1  0  0  0  0
  8 26  1  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 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
638011

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
42
26
33
22
14
16
35
6
32
34
23
3
41
20
15
8
38
49
7
5
48
44
17
2
19
25
40
18
46
13
31
10
9
27
4
45
12
11
36
47
24
29
37
28
43
30
21

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 0.5
16 0.15
2 0.14
26 0.15
27 0.06
3 0.14
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 -0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
3 6 9 10 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009BC3B0000002A

>  <PUBCHEM_MMFF94_ENERGY>
21.2168

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.306

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251711 518 17972874765759507194
15001771 113 18412827984041262889
15076042 46 17916875620797260809
16945 1 18197211675017561637
17990270 104 18338227258231411359
18185500 45 18263352608181783152
20201158 50 18117549837197945995
20645477 70 18120641690287964295
20711983 138 16340901517114644214
20711985 344 18121764050508102421
22445834 79 18271253819103528409
23552423 10 18265616657347958189
241688 4 18336261262874503928
2748010 2 18337659858802589316
528862 383 18121205747846536311
598444 67 17047691681472311783
66348 1 18337670939818290710

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.73
2.24
1.06
0.05
0.4
0.19
-1.97
-0.04
0.23
-0.12
-0.17
-0.12
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
416.091

>  <PUBCHEM_SHAPE_VOLUME>
136.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
