7762
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.5338   -0.0541   -0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559   -2.2218   -0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    1.1299    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558   -0.3800    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    1.7993   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -1.0248   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557   -0.1971    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    0.9485    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507    1.5304    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445    1.3773    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787   -0.6023   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -0.8283    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    2.7492   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    2.0789   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542    1.2094   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385   -0.1884    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278   -1.1499    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    0.8607    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745    0.9682   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203    1.9083    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7762

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
32
28
11
18
20
21
16
12
31
17
24
8
22
10
23
9
15
7
29
26
27
5
14
25
4
6
2
30
19
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.06
6 0.66
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
00001E5200000020

>  <PUBCHEM_MMFF94_ENERGY>
19.72

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17477762850089454328
137420 1 14037939330964864079
16714656 1 18339929328037766632
18185500 45 17903078076897320420
21040471 1 18413108333926348682
21922407 69 15721115749899940873
23552449 1 18125435569067878544
29004967 10 14634866470333424592
5084963 1 18201995482716884778
54338 74 18047739679207575490

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.88
1.96
0.78
2.04
0.39
-0.01
-1.21
-0.38
-0.57
0.4
-0.16
-0.13
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
277.602

>  <PUBCHEM_SHAPE_VOLUME>
97.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
