75427
 OpenBabel05082101303D

 29 28  0  0  1  0  0  0  0  0999 V2000
   -3.1777    1.4258   -0.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -1.1297    0.4733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4545   -0.9098   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -1.4616   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653   -0.5769    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569   -0.4699    1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -0.8256   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    0.4816   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    0.9107    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    1.0549    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    1.5004   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -2.2066    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -1.4416   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    0.1398   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -2.5449   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   -1.3105   -2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -0.7690    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -1.0895   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414   -0.4218    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -1.0747    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    0.5691    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -1.5274    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    1.5508    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    0.2779    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.5453    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780    1.7895    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    2.2884   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    1.9812   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    1.0944   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  1  0  0  0
  3  4  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  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  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
M  END
>  <PUBCHEM_COMPOUND_CID>
75427

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
70
76
12
52
63
67
47
54
71
25
59
8
49
32
45
66
40
74
75
21
16
65
36
78
37
28
60
38
1
31
19
30
6
51
64
68
55
61
20
10
69
72
73
14
23
34
50
35
41
57
11
39
9
77
53
29
5
26
22
48
17
24
62
44
13
33
56
7
58
18
27
42
46
43
2
15
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 0.14
22 0.15
23 0.06
4 0.14
5 0.06
7 -0.29
8 -0.28
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <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>
000126A30000004C

>  <PUBCHEM_MMFF94_ENERGY>
25.8773

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.617

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18272371953472239857
12162725 195 18187928434046196893
12932764 1 18337691736197955827
13571099 52 18410008844891400490
13839132 238 18114475508228909495
15276787 5 17240472585807182400
15775835 57 17845939631545729664
16945 1 18190186873758229795
17775402 16 17346882251490694096
17834069 15 17822565023746268656
18511873 20 17822286860310662784
19973954 147 18335717039041575709
20653085 51 18337971003576826459
20711985 344 11532129310428759126
21028194 46 18201166549839498806
21130352 189 18266187123478147878
21293036 1 16486971838443103787
21947302 44 18339931411160215293
230 275 18335710415975190876
23211744 41 18338529594075625987
23402539 116 18191575548902997495
23419403 2 16619508889995626090
305870 269 18260822679160686442
5084963 1 18056504926065034854

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.64
1.66
1.28
0.78
0.11
-0.17
2.39
-0.41
0
0.44
-0.17
-0.04
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
410.588

>  <PUBCHEM_SHAPE_VOLUME>
137.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
