10969850
  -OEChem-10101915013D

 28 29  0     1  0  0  0  0  0999 V2000
    1.0288    0.4231    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    0.4396   -0.9640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9276   -1.1303    0.0565 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6802   -0.8562   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    0.1456   -0.5202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3043   -1.7530    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633   -0.7493    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    1.0753   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809    0.9536    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    1.4516   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    1.2674   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441   -1.6919    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -0.6935   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.5835   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -0.3735   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -2.0602    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951   -2.6630    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -1.3363    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.2022    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    0.8032    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453    0.7779   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    2.1678   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    0.1995    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    1.4791    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590    1.7400    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095    1.9259    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    2.1863   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970    1.2531   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  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
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10969850

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 8 9 hydrophobe
7 1 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00A762FA00000001

> <PUBCHEM_MMFF94_ENERGY>
51.669

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11030584044697276354
13024252 1 11820641144524628424
137420 1 11668412896128067226
13839132 238 18335426750607584877
15557651 10 17915185847286789713
16945 1 18191030207935233290
20653085 51 17417244476103531968
20653091 64 17981034228891067193
21040471 1 18040726822431583703
21922407 69 16372382952625548520
241688 4 16544127399054739738
29004967 10 17488742242502506271
369184 2 17416687058400030816
5084963 1 17985543587758241232
68250623 7 18270101474914655214

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.38
1.64
1.29
0.16
0.25
0.01
-1.11
-0.09
0.14
0.23
-0.11
0.04
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.294

> <PUBCHEM_SHAPE_VOLUME>
121

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$