68197422
  -OEChem-04252423083D

 24 24  0     1  0  0  0  0  0999 V2000
    0.4362   -2.2710   -0.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -1.5297    0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    1.1982   -0.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513    0.6633   -0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    1.3496    0.3084 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -1.0354    0.2062 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1513    0.0233   -0.2139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3012   -0.6257   -0.1971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6151    0.7978    0.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5181    1.7700   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -0.3404    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -1.2181    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    0.0815   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494   -0.7285   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    0.8252    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    1.8885   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    2.7648    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980    2.0297    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813   -1.2984   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845   -0.4011    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -2.1262   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210   -1.4514    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391    2.1037   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    0.4156    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68197422

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
11
9
13
10
7
3
4
5
8
12
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.27
11 0.28
18 0.36
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.9
6 0.28
7 0.27
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
04109C2E00000001

> <PUBCHEM_MMFF94_ENERGY>
15.3327

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.836

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12108084257244612769
12897270 3 18340206289130560204
13380535 76 18338229354397023703
14325111 11 18410292506259665768
16945 1 18266745688016804072
193761 8 17474950926453071960
20588541 1 18338518534571398165
20871998 184 18342461490405493127
21040471 1 18266179418101077265
23235685 24 18338509746931303397
23402655 69 18196635325779410389
23552423 10 18115306812118406548
241688 4 16538766158840812650
2748010 2 18339356495391302269
369184 2 16877940516664427280
5084963 1 17987800855102334611
528886 8 18411694370320396304
6333449 129 18341046406393214496
66348 1 18410851100757494401

> <PUBCHEM_SHAPE_MULTIPOLES>
197.92
3.79
1.97
0.65
1.56
0.44
-0.01
-0.75
0
-0.53
0.1
-0.02
0.03
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
389.283

> <PUBCHEM_SHAPE_VOLUME>
117.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$