404821
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -1.1331    1.0592   -0.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    1.7562    0.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -0.1248    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458    0.0015   -0.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6330   -1.1283    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -0.7254   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   -1.2987   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    0.6608    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -1.5549   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.0789   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    0.8397    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171   -0.5642    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710   -0.4578    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.8583    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997    0.3473   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -1.1597    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -2.1464    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   -1.4582    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -0.7821   -1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869   -2.1565   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338   -1.2089   -2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.4258    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120    0.6693    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -2.5783   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    0.3752   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361    2.0709   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    1.1212   -1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7807   -0.7624    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  6  0  0  0
  5  6  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  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
404821

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
11 0.71
12 -0.14
2 -0.57
24 0.15
28 0.15
4 0.28
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
4 3 5 6 8 hydrophobe
6 1 4 7 9 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00062D550000001A

>  <PUBCHEM_MMFF94_ENERGY>
18.1595

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11715629 250 18270952561771495352
12173636 292 18343013372222891949
12186901 62 18202010944667709340
12346645 44 18261391174185632714
12932764 1 17703780461976767098
13380535 21 18412829057930942402
14325111 11 18411698764251229586
14993402 34 18341323457532381597
15669948 3 18342728650251080806
15775835 57 18408043996375228428
16945 1 18201140153007537835
17834072 32 18193839232738612685
18186145 218 17967811626915413662
19422 9 18408318874155753954
201361 129 18261673675612197458
20279233 1 16487244474714820242
20645464 45 16987691615570691978
20711983 171 18272087175739388844
20871998 184 18201157754036900111
21061003 4 15140683557280794615
21501502 16 18339914931297321610
23236772 104 18114178648811155067
23402539 116 18409162238925055668
3248919 1 18339060623800240482
528716 315 18337391651032668302
74978 22 13326563107781228338

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.42
1.6
0.94
4.91
0.13
0.04
2.36
-0.54
-0.81
-0.06
0.26
-0.15
-0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
460.781

>  <PUBCHEM_SHAPE_VOLUME>
140.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
