2724898
 OpenBabel05082101313D

 25 24  0  0  1  0  0  0  0  0999 V2000
    2.8092   -0.8861   -0.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -0.8315    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -0.4027   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886   -1.3461    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286    0.0730    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -0.2838   -0.3956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7564    0.5316   -0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828    0.9433    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    2.2023    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -0.0047    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114   -1.6392    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   -1.2414   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    0.4141   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -2.2080   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -1.7340    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095   -0.7378    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720    0.9022    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -0.0029   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    1.3666   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575   -0.2829   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123    0.8648   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.7791    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -0.2082   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    3.0169    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847    2.4372   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2724898

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
22 0.15
23 0.4
24 0.15
25 0.15
6 0.42
8 -0.29
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0029942200000004

>  <PUBCHEM_MMFF94_ENERGY>
3.2539

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18122058968727564440
10857977 72 16733273425744586203
12897270 3 18411980252366108155
12932741 1 18261965131992683571
12932764 1 18186238424977526707
14390081 3 18260260854905050961
19973954 147 18339368581508167257
20605781 55 17977660136642783824
20606313 2 18412538825479056833
20653085 51 18411707607815726067
230 275 18409157835734322881
23235685 24 17167866361147224655
3248919 1 17775284967474977451

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.11
1.68
0.9
4.4
0.75
0
1.15
1.32
-1.21
-0.15
0.02
-0.1
0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.906

>  <PUBCHEM_SHAPE_VOLUME>
116.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
