118641
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.4577    1.2163    0.5009 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    1.5020   -0.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -0.6597    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    0.1160    1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -1.6009   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.2886   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102   -0.1885   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    0.9807    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -1.4866    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7195   -0.1678   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497   -1.2521    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925    0.7946    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467   -0.5827    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -2.0365   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -1.1063   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -2.4554   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    0.6849   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182    1.1242    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423   -0.2543   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121   -0.0943   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   -2.3308   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -1.6789   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -1.5400    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929   -0.9938   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628    0.7616   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850   -0.2742    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  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
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 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>
118641

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.37
2 -0.57
4 0.06
7 0.23
8 0.65

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 3 5 6 hydrophobe
3 7 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0001CF7100000017

>  <PUBCHEM_MMFF94_ENERGY>
23.6215

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18334855021761927433
12897270 3 18410858763295609570
12932764 1 16845278424207495889
14128692 85 18337674225368012844
14993402 34 18334576836719583709
15775835 57 17418372514909245855
16945 1 18272080600086449408
20201158 50 18412543214956758359
21293036 1 17967250901322314113
23235685 24 18411411826107818859
23235687 12 18192993716949220648
23380061 451 17203612557812944850
23552423 10 18265337196447126115
528716 315 18335715956704574902
57812782 119 8790886280610294451
66348 1 18268148656411974991
7364860 26 18268991075629387529
75552 356 18412545413800341058

>  <PUBCHEM_SHAPE_MULTIPOLES>
203.78
4.94
1.6
0.9
1.54
0.2
0.05
0.75
-0.36
-0.05
-0.17
-0.2
-0.09
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
362.608

>  <PUBCHEM_SHAPE_VOLUME>
133.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
