641003
 OpenBabel05082101313D

 21 20  0  0  1  0  0  0  0  0999 V2000
    1.8879   -0.2114   -0.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968    0.8385    0.4577 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6413    0.2626    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -0.1709    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262    1.4504   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -0.7960    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -1.3732   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    1.6502    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -0.1605    2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    1.0971    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933    0.3459   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -0.5168    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.1228   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    0.7407   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614    2.0692   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -1.0861    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -1.7244    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899   -1.7638   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089   -2.1965    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -1.1784   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    0.5130   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  1  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  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
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
641003

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
21 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 5 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0009C7EB00000017

>  <PUBCHEM_MMFF94_ENERGY>
16.396

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 16313105996076311721
16714656 1 18338805506979510723
18185500 45 18334858345998218167
20096714 4 16374674085965956184
21040471 1 17760913065956557521
24536 1 17345733227611778824
29004967 10 17968103057103947353
5943 1 11443599009192520441

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.13
1.42
1.11
0.17
0.12
0.03
-0.75
-0.19
-0.32
-0.34
0.2
0.14
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
243.458

>  <PUBCHEM_SHAPE_VOLUME>
90.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
