643139
 OpenBabel05082101313D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.8737   -0.8650   -0.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315   -0.5149    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -0.3172    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    0.7880    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395   -0.0091   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975    0.9877   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259   -0.0695    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874    0.0048    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -1.5805    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -1.1209   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452    1.5990    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -0.1797   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -0.5291   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.0649   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727    1.9626    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    0.9694   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -0.0749    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  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
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
643139

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.15
11 0.15
17 0.06
2 0.14
3 -0.29
4 -0.29
6 0.2
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0009D04300000016

>  <PUBCHEM_MMFF94_ENERGY>
2.4722

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18201987833374882048
11062470 55 17167861958810819517
12897270 3 17894914026977954500
12932741 1 17845919754410963520
12932764 1 18187929426299855816
14128692 85 18339365269967127661
14325111 11 18408887300408333072
14390081 3 11674877796892380223
16714656 1 18413108355163886294
21293036 1 16660363714136716675
23552423 10 17970345901948087930
29004967 10 17275101708813569536
5460574 1 10447923966895465296

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
4.87
0.97
0.73
0.98
0.09
0.01
-1.02
-0.67
-0.35
-0.02
0.13
-0.01
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
246.522

>  <PUBCHEM_SHAPE_VOLUME>
89.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
