6971128
  -OEChem-12282200393D

 25 24  0     1  0  0  0  0  0999 V2000
   -2.9640    1.0487   -0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338   -0.1363    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175   -0.2550   -0.2357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0255    0.6776   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    0.7608    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   -1.0698    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -0.0173    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.1216    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462   -1.1304   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    0.3398    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -1.1432    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321   -0.7193   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    0.2764   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    1.7035   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.5459    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997   -0.6027    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   -2.0890    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566   -1.1209    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    1.4653    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288    0.9559    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238    0.3054   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695   -0.7901    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379   -1.3894   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7689   -2.0459   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -0.8652   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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
M  END
> <PUBCHEM_COMPOUND_CID>
6971128

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
18
10
2
6
16
5
7
13
15
19
4
3
9
11
14
12
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
15 0.15
19 0.4
3 0.28
4 0.14
5 -0.29
7 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
006A5EF800000001

> <PUBCHEM_MMFF94_ENERGY>
7.6661

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18272365369392915664
12932764 1 16630807703120469168
14325111 11 18334011700590904785
20201158 50 18413387626991289514
20279233 1 18341611507887796415
20645477 70 17631448973310264359
21119208 17 14129050426440810699
22485316 2 17967806154704955602
29004967 10 18273496767111020304
3248919 1 18411702079823719749

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.51
1.1
0.89
0.66
0.12
-0.01
0.97
1.04
0.16
-0.14
-0.17
0.12
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
323.398

> <PUBCHEM_SHAPE_VOLUME>
116.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$