84216
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.1296   -1.7751   -0.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    0.8537   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    0.4408    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    0.4821   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -1.0575    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    0.4104    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728   -0.3589   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858   -0.6875   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    1.6920    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443    1.9394   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547    0.3954   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    0.7222   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960    0.9785    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    0.9525    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -1.3669    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432   -1.3405    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579   -1.6233   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    0.0387    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    0.5758    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -0.8669   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    2.3772    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    2.2184   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459    1.4888   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  3  0  0  0
  4 14  1  0  0  0  0
  5 15  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  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
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
84216

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
14 0.15
2 0.14
20 0.15
4 -0.29
6 0.06
7 -0.14
8 0.49

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
000148F80000001F

>  <PUBCHEM_MMFF94_ENERGY>
7.594

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18272096036293889118
10857977 72 18260263083750575449
12932741 1 18188200997018509709
12932764 1 17458625558382241477
14325111 11 18411699889659307109
19973954 147 18338796706507599437
20653085 51 9727643812693361055
20653091 64 18268996397346438474
29004967 10 18411415085840303537
3248919 1 18339631279025081193

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.11
1.53
0.83
2.38
0.18
0.02
-0.14
0.97
-0.85
-0.06
0.03
-0.02
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
327.858

>  <PUBCHEM_SHAPE_VOLUME>
114.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
