112553
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -2.0514    0.3264    0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689   -0.8732    0.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608    0.4079    0.2432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0102    0.0145   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045    1.8110    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -1.0197   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    1.9521   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -0.5339    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513    0.9833    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    0.0527   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -0.9228    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -2.1982    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -0.3281    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -0.3743   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904    0.8648   -1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    2.5466   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166    2.0550    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -2.0152   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -1.0368   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    1.8351   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    2.9689   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    1.0634    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539   -0.0353   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165   -0.4724    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157   -1.1571   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8321   -2.9021    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -2.6883   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686   -1.9931    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  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  7  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
  9 10  2  3  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112553

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 0.14
2 -0.57
22 0.15
23 0.15
3 0.28
6 0.06
7 0.14
8 0.66
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
5 1 3 4 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0001B7A90000000D

>  <PUBCHEM_MMFF94_ENERGY>
5.7331

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17988931114664726753
10149128 111 8574708018513938310
10618630 7 18337108973781489402
11769659 78 18271240633580361935
122479 349 10951756491590187788
12251169 10 17489587878866499708
12932764 1 17988080109533779173
14251705 54 18265332811713252466
14252887 29 18059585689211351646
15279307 12 17911241933638194868
15375462 189 18343581863174455992
17834072 32 10014994592433587338
20201158 50 18186522120299283762
20291156 8 18339360760726415278
20361792 2 18409722963473533500
20645477 70 18189325926357805655
20653085 51 8934994910735631308
20711985 344 17678722458793873380
20871998 184 17986670372861026172
22445834 79 18272091629610048608
22485316 2 18410853278406198664
2255824 54 18266744769374013236
22802520 49 17895737548197256093
23463225 33 18343587351641610908
23500284 5 18339360739082449248
23552423 10 17768806820941781397
5262128 65 15792026545137006430
83771 10 18409730655823211944
94968 8 18334299777391473746

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.34
1.99
0.96
0.54
0.14
-0.17
-3.95
0.79
1.33
0.21
-0.36
-0.1
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
459.663

>  <PUBCHEM_SHAPE_VOLUME>
142.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
