441574
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -2.1229   -0.9117    0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616   -0.1450   -0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -0.3860    0.8641 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2469   -0.8895   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491    1.1161    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -0.3141    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    1.3182   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247   -0.8489   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963    0.0397   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762   -0.2479   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603    1.2690   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -0.7264    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -0.6448   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -1.9858    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    1.7273    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486    1.4309    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.7724    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -0.5591    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950    1.4106   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    2.1784   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -1.9403   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -0.6206   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -0.5477    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -0.6466   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    1.6047   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    1.6530   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    1.7284    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  1  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
441574

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
7 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
4 4 6 8 10 hydrophobe
5 1 3 5 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0006BCE600000010

>  <PUBCHEM_MMFF94_ENERGY>
6.6285

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.306

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17240482502791729646
12119455 92 12468629543620687323
12162725 195 18411422778627864568
12251169 10 8214136361244271210
124424 183 12179842822832435430
12897270 3 18343580711733038435
12932764 1 18042137478891788186
14325111 11 18411422778517068794
14390081 3 18260271819708611914
17802600 8 18410851062762502984
18186145 218 18337403651593247474
18511873 20 11241974771605729678
19422 9 10519690216005778792
20201158 50 18413109454955023938
20281407 28 10592039155050442374
20528008 55 18260265265625454468
20645464 45 12107790687702994777
20871999 31 18271227405566569399
21293036 1 18273493481213073506
22096605 113 18341894117200038352
22169311 14 11819000685997481358
22485316 2 10231751176313033676
23380061 50 17748830756365113384
23402539 116 18412254021781099982
3248919 1 18059299764564145818
42 15 9655579621179328524
57812782 119 18410013230332487046

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.36
1.27
0.87
4.46
0.34
0.05
0.99
-1.89
0.24
0
-0.31
0.02
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
415.857

>  <PUBCHEM_SHAPE_VOLUME>
131.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
