189
  -OEChem-04252421373D

 19 18  0     1  0  0  0  0  0999 V2000
   -1.0026   -0.1480    0.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -1.7657    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499   -0.5882   -1.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    1.0393   -0.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901    1.7003    0.3622 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753    0.5836    0.5937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1180    0.9428    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246   -0.6154   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934    0.0369   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038   -1.1857    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    0.3535    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925    1.8298    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    1.1524   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    1.9106   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    1.4463    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -1.3646    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -2.0469   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341   -1.0315   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -2.5558    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
189

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
42
28
17
21
30
40
9
41
6
10
31
32
7
18
25
34
39
38
13
19
22
14
11
37
20
36
35
23
8
29
27
26
33
4
1
3
5
16
15
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.06
14 0.36
15 0.36
19 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
6 0.33
7 0.28
8 0.66
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 2 3 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000000BD00000002

> <PUBCHEM_MMFF94_ENERGY>
7.5991

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18335140890500672981
12932741 1 18411133636876061293
12932764 1 18334580122701835411
19973954 147 18410853257132205553
20201158 50 18411694353261969683
20645477 70 18273209807661773527
20653091 64 18272938202224256536
20711985 344 17482847662097977044
23552423 10 18335422374246763673
29004967 10 18342735234440999569
3248919 1 17846492621723192745

> <PUBCHEM_SHAPE_MULTIPOLES>
177.34
4.69
1.54
0.81
2.58
0.1
-0.11
0.57
-0.51
-0.49
0.14
-0.27
0.06
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
336.759

> <PUBCHEM_SHAPE_VOLUME>
108.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$