11988275
  -OEChem-04262410023D

 28 28  0     0  0  0  0  0  0999 V2000
    1.4946   -1.3552    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -1.0887   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -2.5049   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472    0.1570    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -2.5488   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    1.3985   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -1.4674    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885    1.6888   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -1.0770   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317    1.9252    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279    0.0547   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323    1.7812   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    1.2869    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673    1.7496    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -0.6400    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -1.8029   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -3.3582   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    0.0414    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   -3.4328   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514    2.2515    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -0.9322    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649    1.5136   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087   -1.6274   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791    2.0449    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782   -0.1351   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    1.5275   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    2.0069    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    1.9966    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  2  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  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
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11988275

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.15
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00B6ED3300000001

> <PUBCHEM_MMFF94_ENERGY>
48.8151

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10730089 88 17913239519155057998
10967382 1 18410575071778196514
11132069 177 18339916030961469120
11458722 379 18410865330416779902
13618510 140 18409449223453198558
13897977 150 18337670815485655233
14178342 30 17907570338143936992
1420 336 18121781891844499802
14251711 518 18192988214795791363
14251717 144 18410288078079857397
14251745 187 18342169016228397776
15006816 218 18340489950076884486
15196674 1 18410573985151451137
15775835 57 18410862052913653584
21249577 28 18410008840475022842
21249577 43 18410013242811232970
2334 1 18410576227124399145
23463225 33 18407759218236351264
23559900 14 18198911491011338532
2748010 2 18337958998863743598
2897 32 18409730642563718301
44154327 71 18338240349470980025
57005193 9 18337378405195232828
66348 1 18337954613686251659
8199 65 18409729521709129280

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
5.52
3.15
0.72
0.07
0.9
0.01
-1.11
0.04
0.03
0.01
-0.04
-0.07
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.297

> <PUBCHEM_SHAPE_VOLUME>
162.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$