5374527
 OpenBabel05082101313D

 34 34  0  0  0  0  0  0  0  0999 V2000
    1.0059    1.9060    0.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780    0.8835   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    0.0619    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -1.3151   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    0.0270    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -2.1063    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -1.3242    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    2.0882    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335    1.4193   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    0.7625    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -2.2316    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    0.0143   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    0.2616    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652   -0.4470   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516    0.5998   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -0.0603    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -1.2327   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -1.8540   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -2.9837   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -2.4817    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    1.8061    1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    2.9377    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    2.4794    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    1.9842   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945    2.0927   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    0.6095   -2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013   -3.1263    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -1.8020    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -2.5936   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656   -0.6755   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892    0.9831    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796    0.2768   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427   -0.9756    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391   -1.1772   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5374527

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.54
11 0.14
12 -0.14
13 -0.29
14 0.14
2 0.14
30 0.15
31 0.15
5 -0.12
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
13

>  <PUBCHEM_CONFORMER_ID>
0052023F00000005

>  <PUBCHEM_MMFF94_ENERGY>
40.9253

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18262788558970435658
11132069 177 18411133662571986082
11206711 2 18335413590790743367
12032990 46 18192998338234298027
12524768 44 17616805978215239811
13024252 1 14634871955059487045
13140716 1 18194407907687566075
14614273 12 18187643561824175975
14761567 1 18267561560305019693
14817 1 13658445774993368749
15775835 57 18260267404192152685
16945 1 18410567401309529827
18186145 218 18410575046694402988
193761 8 17978510832356595027
20201158 50 18343586269515814526
20510252 161 18342739649952203680
2334 1 17833550472000027859
23402539 116 18272081695250375540
23463225 33 18261388906580303834
23559900 14 18342454812844086482
2748010 2 17976250562978275755
353137 74 18334570231223691907
43471831 8 18334573499878804106
5084963 1 18187362159709103685
5255222 1 18336255786849048217
8809292 202 18337113474633201442

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.4
2.32
0.92
6.22
0.41
0.19
0.44
0.8
-1.14
-0.35
-0.32
-0.34
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
568.866

>  <PUBCHEM_SHAPE_VOLUME>
165.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
