5354896
 OpenBabel05082101313D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.9171   -1.6911    0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    0.5216   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    0.8984   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    0.2340   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -0.3177   -1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684    1.0003    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -0.6782   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983    0.6397    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497   -0.1996    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    0.5801   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -0.9873    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    1.7925   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267   -0.6982   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    1.6557    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -1.3316   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    1.0123    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174    1.4663   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    0.7879    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352   -0.2484   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852   -0.4803    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -1.2395    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5354896

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
6
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.14
11 0.5
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 0.03
20 0.15
21 0.06
3 -0.18
4 -0.12
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
6 2 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0051B59000000002

>  <PUBCHEM_MMFF94_ENERGY>
33.7364

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17749110010806945084
10857977 72 16702295784874619161
124424 183 14404910146076797852
12932764 1 18342452634183019560
14993402 34 17989202651166274829
15076042 46 17773037440789508099
15219456 202 16733259067083366070
15310529 11 18187358809850819253
15775835 57 18202008698236484649
16945 1 18260543454619932765
18175812 5 16298391309302631028
19422 9 18201726141254958942
20201158 50 16732699449971825577
20645464 45 15936407844943737989
20871998 184 16558469807011568253
21061003 4 17676215675277155332
22445834 79 18341895147491185451
23235685 24 18187646933468474616
23236772 104 18271809046489519257
29004967 10 17676489436360479965
369184 2 18335699421154403137
77492 1 18343019995157297300

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.75
1.22
1.11
1.71
0.11
-0.02
-0.2
0.03
-0.12
-0.21
-0.09
0.15
-0.76

>  <PUBCHEM_SHAPE_SELFOVERLAP>
456.654

>  <PUBCHEM_SHAPE_VOLUME>
125.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
