69963
 OpenBabel05082101303D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.5256   -0.3220    0.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628    1.2920   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    0.1564   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    0.7846    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -0.9122   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556    0.1398   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261   -1.1386    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    1.7814    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246    2.0575   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -0.2946   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.5894   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980    1.6420    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    0.1161    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349   -1.7003   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -1.3919    0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    0.7602   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    0.0430    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261   -1.5442   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436   -1.7990    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69963

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
11
20
21
3
7
8
22
18
4
19
15
9
16
12
17
6
5
10
2
13
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
16 0.15
17 0.4
18 0.15
19 0.15
4 0.14
5 0.28
6 -0.29
7 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 7 hydrophobe
4 2 3 4 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
0001114B0000000B

>  <PUBCHEM_MMFF94_ENERGY>
3.6064

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.31

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18131058351178321378
14390081 3 8862943853416245391
15310529 11 17168441435988312991
18185500 45 18335709312311247963
20651381 22 18342734148230939976
20651381 6 18339091418678965967
20653085 51 9439113329696218950
21040471 1 17694806037517312969
23552333 60 18126586719208845345
23552449 11 18270398420495194289
24536 1 17702964559876884221
29004967 10 18412545413816165337

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.21
1.28
0.88
0.15
0.06
0.06
-1.25
-0.41
0.18
-0.03
-0.21
0.06
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
244.005

>  <PUBCHEM_SHAPE_VOLUME>
90

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
