79784
  -OEChem-04262417493D

 25 24  0     0  0  0  0  0  0999 V2000
   -0.9930    2.4438    0.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936   -0.0192   -0.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -2.4414    0.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -0.0269    0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323    0.0088   -1.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990    0.0118   -0.5289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    0.0009    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    1.2512    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703    0.0019   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -1.2538    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    0.0114    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    0.0114   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    1.2691    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943    1.2983    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691    0.8995   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -0.8667   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -1.3054    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -1.2712    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063   -0.8151   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214   -0.8869    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.9124    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    2.4036   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -0.0135   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -2.5622   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -0.0451    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79784

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.28
11 0.33
12 0.66
19 0.36
2 -0.68
22 0.4
23 0.4
24 0.4
25 0.5
3 -0.68
4 -0.65
5 -0.57
6 -0.9
7 0.27
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <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 5 acceptor
1 6 cation
1 6 donor
3 4 5 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000137A800000001

> <PUBCHEM_MMFF94_ENERGY>
25.2

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.887

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17458639946775799964
13024252 1 13190342374464225985
14713566 1 18259977188930686179
15310529 11 13254800126945776798
16945 1 18410865360064702466
187816 3 18410846668683534983
19837323 101 18268440048320063672
20201158 50 18060134362419109346
20653085 51 17130720374314848208
21524375 3 17408827426640479896
23402539 116 18341877589601381156
2748010 2 18052536861366603688
3248919 1 18409739447805753446
3250762 1 17689143930954950323
369184 2 18410011043919833384
5084963 1 16559032688155782974
54338 74 18409167709853859425
68250623 7 17769379327308063119
8030462 33 18339649953727390166
81228 2 18272098166492615032

> <PUBCHEM_SHAPE_MULTIPOLES>
212.63
4.65
1.7
1.1
3.47
0
-0.12
-0.02
-0.82
-1.14
0.45
0.04
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.028

> <PUBCHEM_SHAPE_VOLUME>
130.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$