7057904
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
    1.7989    0.6583    0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332    0.3635    1.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -0.1915   -0.3216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0377    0.6075   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -1.2888   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978    1.7277   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    1.1690    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -1.4539   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    0.2071   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421   -0.0624    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7406   -0.3998    0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7637   -1.3367    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -0.6298    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.0420   -1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    1.0904   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -0.9629   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372   -2.2094   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    2.4271   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    2.3040   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023    2.0099    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226    0.6885    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -1.7868   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -2.1281    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -0.6327   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    0.7311   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741   -0.9492    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719    0.4066    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4305   -1.7379    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706   -2.1782   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744   -0.8104   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  1  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  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 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7057904

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
3 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

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

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
006BB1F00000001F

>  <PUBCHEM_MMFF94_ENERGY>
6.6384

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18335420114930617764
12251169 10 17775284997470910325
13296908 3 18335986376588433533
13549 16 12035440636520316113
13764800 53 12679175033876615415
14252887 29 18340778086811764731
15775835 57 11383835948328968783
177051 138 18335144180630374391
17834072 14 18333445448361579461
17844478 74 18272084942478064876
18380122 1 18341891840445437028
20281407 28 18262244322030805973
20361792 2 17095538266043052821
20645477 56 8934412130627826983
20645477 70 17969226801675873699
20653085 51 10159682617086481741
20671657 53 16732985344865626917
20711983 171 13326848941875639293
20742870 56 7853576816257164952
20767249 442 12103565247627784547
20871998 22 18409456855868546525
212847 35 11239729556050878927
21501925 9 18334859437283745861
22485316 2 18409729547953667299
22959321 28 16630241415982811905
231179 274 11599736043000908171
23253445 4 17989205984287483681
23402539 116 18113327609509996299
23532345 42 18334860527899458031
25 1 9799699198722537773
251288 83 18411703209384222850
276578 36 13830136065747622365
3086196 2 18334010558536169193
6430166 295 10735881642482943327
93112 12 11386375841389713385
9882013 296 18130788979524919755

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.68
1.56
1.05
4.88
0.02
0.11
-3.44
-2.65
0.41
0.2
-0.31
0.06
0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
453.852

>  <PUBCHEM_SHAPE_VOLUME>
144.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
