5281553
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.4666    0.5163    1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098   -0.1689   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -0.2600    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.0868    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    0.4298    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -0.9791   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    0.8045   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    1.7839   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592   -0.3590   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -1.6807   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416    0.4823    2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    1.5765    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401   -0.9895    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -1.0655    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -1.5501   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662   -0.3266   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948   -1.6904    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    0.2932   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940    1.6564   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    1.2309   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936    2.4237   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384    1.6730   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    2.3296   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    0.2116   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -2.1527   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335   -2.3165   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 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
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281553

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
20
21
23
7
14
16
26
25
8
18
10
9
17
5
6
22
19
4
12
11
13
15
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.28
10 -0.3
13 0.15
14 0.15
2 -0.28
24 0.15
25 0.15
26 0.15
3 -0.29
4 -0.29
5 -0.14
6 0.14
7 0.14
8 0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 8 hydrophobe
3 2 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0050971100000014

>  <PUBCHEM_MMFF94_ENERGY>
17.0623

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 13912323464775971247
12382932 28 12823292416290473047
12897270 3 17676481783018753027
12932741 1 17458635565365826153
12932764 1 16950569921120418297
14350558 41 18059857280909216510
14390081 3 16732974358265410841
15310529 11 17988641943064482041
15477762 27 18411138064924137390
18522851 268 18337661001358835927
20201158 50 18113620101167485382
20361792 2 17132108061305693193
20653085 51 18040439862882129089
20828058 34 15791732996690474475
21028194 46 14851602189257206729
21947302 44 17749948998145222676
22802520 49 17168156597962525572
230 275 16733255858753689728
232386 152 16702304546491819670
2748010 2 16807590610245011137

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
5.26
1.45
1.28
0.96
0.07
-0.24
-2.27
1.7
-0.89
0.43
0.44
0.18
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
382.676

>  <PUBCHEM_SHAPE_VOLUME>
128.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
