10725569
  -OEChem-10241505093D

 25 25  0     0  0  0  0  0  0999 V2000
    1.3765    0.0791    0.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -1.4763    0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    1.0834    0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627    0.1206   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636    1.7766    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110   -0.5250    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    0.8337   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    0.6224   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381   -0.3939   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0951   -1.4503   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451   -0.6702    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    0.5423    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    1.8543    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -0.6683   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336    0.6657   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115    2.4963    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    2.3616   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394   -1.0950    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191    0.2518    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958    1.1121   -2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -1.2938   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204    0.0105   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9840   -1.9013   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243   -2.2580   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093   -0.9023   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10725569

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
39
36
30
40
38
12
18
7
15
25
3
13
27
35
10
11
34
26
2
14
16
31
6
33
23
8
22
28
9
32
4
19
17
29
20
37
24
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.23
11 0.66
2 -0.57
20 0.15
5 0.14
7 -0.06
8 -0.29
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
4 3 4 5 6 hydrophobe
5 1 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00A3A8C100000001

> <PUBCHEM_MMFF94_ENERGY>
-2.6585

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9079118860449617583
10857977 72 17489307447292749737
11769659 78 18261669277275405850
12897270 3 15864076489674467221
12932764 1 18262253130872047657
13705890 14 17022908981455457475
14128692 85 18041565736992631744
18186145 218 14995999943716841021
19107657 9 8430321246802865391
20361792 2 18411141355101227189
20645477 70 18199466757009194023
20653085 51 10014997925132237584
20715346 28 16415202204650874917
20767249 442 10665222683465844631
22485316 2 18411698803190791317
230 275 8646503889987318581
23380061 81 9439138566802614029
251288 83 17489013976503880595
94968 8 18266184005532480743

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.1
1.55
1.13
5.04
0.17
0.17
-4
0.14
0.31
-0.14
-0.67
-0.11
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.249

> <PUBCHEM_SHAPE_VOLUME>
130.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
