106
  -OEChem-06042102273D

 19 18  0     1  0  0  0  0  0999 V2000
   -2.2445   -0.1605   -0.0243 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -0.1832    0.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    0.0363   -1.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    1.2818    0.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -1.6575    0.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583   -1.3288    0.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -0.7138   -1.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    1.7718    0.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    0.6681    0.5283 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1443    0.8934    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -0.6075   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    0.6001    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580    1.8332    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.9415   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    1.8328   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792    1.6013    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    0.0193   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969    1.5078    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681   -2.4952    0.4263 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  4  1  0  0  0  0
  1  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
106

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
25
14
5
19
22
18
16
24
13
11
20
6
15
21
3
12
2
26
9
23
1
7
17
10
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.51
10 0.28
11 0.66
15 0.36
16 0.36
17 0.5
18 0.5
19 0.5
2 -0.55
3 -0.77
4 -0.77
5 -0.65
6 -0.7
7 -0.57
8 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
3 5 7 11 anion
4 1 3 4 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000006A00000004

> <PUBCHEM_MMFF94_ENERGY>
-22.2875

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.766

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18260265252429361678
12932741 1 18260258664086699245
12932764 1 17749106669079626689
14325111 11 18412266159601420865
15310529 11 18130228258759901217
19973954 147 18411983572149325585
20645477 70 18343016705523851615
20653091 64 18413390925779283400
23552423 10 18408325496847403905
3248919 1 18340474638666180281
8030462 33 18272643580268438269

> <PUBCHEM_SHAPE_MULTIPOLES>
190.03
5.03
1.51
0.99
1.55
0.09
0.35
-0.57
0.27
-0.53
-0.28
0.18
-0.14
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
348.73

> <PUBCHEM_SHAPE_VOLUME>
120.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
