57646402
  -OEChem-04192423353D

 19 18  0     1  0  0  0  0  0999 V2000
   -1.7685    1.0530   -0.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   -1.1131   -0.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -0.6906    0.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143   -1.4786    0.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -0.0210   -1.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045    1.9505    0.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    0.0930    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    0.6492    0.7941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5191   -0.1591   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -0.2835   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -0.8523    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    0.7823    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    0.7934    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    2.3471    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    2.5989    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    0.8333   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -1.2612   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -0.8543   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -2.0808    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57646402

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.66
14 0.36
15 0.36
16 0.4
17 0.4
18 0.4
19 0.5
2 -0.68
3 -0.68
4 -0.65
5 -0.57
6 -0.99
8 0.33
9 0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <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 10 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>
036F9D4200000001

> <PUBCHEM_MMFF94_ENERGY>
1.9323

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.144

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17749682890334358030
15310529 11 18187649102179084694
18185500 45 18343298150235233306
23235685 24 17274830159369227294
23552333 60 17988367082126157704
23552423 10 18198053884002986127
24536 1 17168410636466603327
29004967 10 18410289216114185872
369184 2 13254791317962701371
5084963 1 15719933800748883641

> <PUBCHEM_SHAPE_MULTIPOLES>
171.47
3.08
1.4
1.06
0.65
0.34
0.03
-0.74
0.29
-0.33
0.03
-0.06
-0.03
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
326.404

> <PUBCHEM_SHAPE_VOLUME>
102.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$