66338
 OpenBabel05082101303D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.0533    0.1979   -0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -1.6499    0.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607   -0.4672   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401   -0.5056   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    0.7862    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -0.4808    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    0.8163    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -0.5859    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -0.6701    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317    1.0747   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271    2.2553    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861   -0.7709   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440   -0.4909   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0855   -1.3639   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    0.3417   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794   -1.4134   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848    1.6836   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292    0.8285    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665    0.4524    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -1.3015    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297   -0.0502    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9862    1.7210    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300    0.8125   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6822    1.4134   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560    0.5504    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517    2.9766    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837    1.9317    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    2.7591   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  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  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  3  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66338

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
42
39
60
52
61
34
54
38
29
18
57
17
23
58
22
4
49
12
50
43
5
8
40
32
56
45
59
51
28
2
26
35
48
3
9
24
30
37
21
41
31
47
46
25
11
53
20
19
16
10
55
15
13
6
44
36
7
27
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
10 0.28
12 0.83
2 -0.57
6 0.2
8 -0.2
9 -0.1

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
000103220000002A

>  <PUBCHEM_MMFF94_ENERGY>
10.9512

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260825986527960989
10680689 15 18341900726601169678
10912923 1 17023184976681678250
11046707 91 10159696889041253492
11132069 177 17821729407625165324
13675066 3 12685088216037795246
13760787 5 16200442351261608390
14123260 362 18262530207875885877
15501527 16 18412266137894573288
1741750 31 18334297547987014115
177051 138 9799683801174935414
17834072 32 18121500150949848501
17834072 33 10447920698931969882
18186145 218 18040719121703194342
20300324 65 18201995521846526109
20645477 56 18410296900032217667
20645477 70 17203336550757234390
20871999 31 17489575792949907111
23402539 116 18410285943760627806
23402655 69 17632578232350932660
23557571 272 18341620351109394847
23559900 14 18342740677040483998
42 15 11241969270084893686
441001 317 18412543206356228984
49783359 22 11602824609522799992
548570 60 18410007741375137684

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
11.16
1.61
0.82
9.06
0.68
-0.06
4.69
-0.05
-1.87
0.23
0.08
-0.05
0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.859

>  <PUBCHEM_SHAPE_VOLUME>
147.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
