5365137
 OpenBabel05082101313D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -0.6933   -1.8464   -0.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -0.1364   -0.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    2.0147    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953   -0.6724    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    1.4743   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    0.9660    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    0.3813   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    0.3026   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -2.3700   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811    1.0589    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -2.7313    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    1.5587   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395    2.8892   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    2.3538    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -0.9131    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    1.1713   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    2.2763   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    0.6849    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    0.6746   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193   -0.0462   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -0.5471    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.6051    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -3.2844   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -1.7040   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    0.8603    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    1.8571    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -3.3866    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -1.8569    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -3.2522    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119    2.4760    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417    1.7579   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079    0.8020    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365137

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
10 0.28
18 0.15
19 0.15
2 -0.56
3 0.14
4 0.7
6 -0.29
7 -0.29
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0051DD9100000013

>  <PUBCHEM_MMFF94_ENERGY>
19.7771

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.261

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410008806136533021
10922049 32 18337400421477017739
12500047 106 18270115867867138952
12592029 89 18335708204109238523
12644460 14 18265906748297914913
12716758 59 18126563650797229592
13380535 76 18409730647227898739
14251717 144 18268426841364154551
15775835 57 18408887347310439300
18511873 20 18412825794061661564
19021347 11 18339644429972244505
19021347 4 18335987583215982219
20645476 183 18116730688424638564
20645477 56 18196654222781073968
20711985 344 17834667575908748346
21524375 3 18411981377584281757
21665056 4 18263078980358586410
23419403 2 17394783497968351938
23526114 1 18341049601727485647
305870 269 18409449154965966733
3071541 37 18337392630538536325
528862 383 18265048037800173267
7364860 26 18197219148508427047
81228 2 17690831689640398145
81539 233 18260831453868276357

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.3
2.95
0.85
1.88
2.13
0.07
-4.22
-0.35
-0.8
0.31
-0.15
0.22
-0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
430.074

>  <PUBCHEM_SHAPE_VOLUME>
150.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
