5352626
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -1.3061   -0.8260    0.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -1.9858   -0.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    0.2956    0.7548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0908    1.6195    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130    1.4884   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -0.0241   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    0.3862   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117   -0.9089    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757    1.0327   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557    0.8002    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -0.5458    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709   -1.3318   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485    0.3484    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    2.4564    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    1.8730    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    1.2770   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    2.4340   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010   -0.0963   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909   -1.0310   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    0.1893   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395    0.7033    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142    2.0340   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    1.6184    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -0.3870    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -1.1289    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473   -0.7828   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -2.2878   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -1.5450   -1.4198 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  6  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  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  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  2  0  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>
5352626

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <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 0.14
7 0.06
8 0.66
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051ACB200000021

>  <PUBCHEM_MMFF94_ENERGY>
14.9312

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18408038511659657343
11769659 78 18410006663206263050
12716758 59 18335975419979337337
12932764 1 17822290146018867720
13024252 1 16732988617804857433
13296908 3 18342175570559383704
14251710 61 18341620321424808702
14325111 11 18409165524000127944
177051 138 18343021112138977062
17834072 33 18408609180312900764
18186145 218 17822283604472238124
19107657 162 18201719535758924446
200 152 17632287956553644572
20201158 50 18342455919822204750
20524608 308 18337953372583296933
20653085 51 16950284018122446637
21061003 4 17275387628949686441
22169311 21 18271798021682919218
23402539 116 18271233925105625157
23403322 49 18341615854822266726
23559900 14 18341603807623513968
57812782 119 18272082786573046944
74978 22 16732995253370976608
8030462 33 17095521790543185056
93112 12 18334294253952624940
9709674 26 18336266850954159530

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.74
1.73
0.85
5.12
0.26
-0.01
2.39
1.03
-0.81
0.12
0.03
-0.03
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
459.055

>  <PUBCHEM_SHAPE_VOLUME>
140.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
