5245535
  -OEChem-04182404453D

 15 14  0     0  0  0  0  0  0999 V2000
    1.4097   -0.0697    0.0066 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -0.1349   -0.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -1.1115   -0.8150 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.3517    1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127    1.2925   -0.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -0.8858    0.0833 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4972    0.5020   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947    0.7591    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472    0.5718   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304    1.1721    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061    1.7898    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544    0.6218    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428   -1.0955   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -1.0374    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576   -1.5770   -0.3290 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  2  0  0  0  0
  1  5  2  0  0  0  0
  2  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  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 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5245535

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 1.63
13 0.45
14 0.45
15 0.45
2 -0.46
3 -0.82
4 -0.82
5 -0.82
6 -0.85
7 0.5
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00500A5F00000001

> <PUBCHEM_MMFF94_ENERGY>
8.3358

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.519

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18130495435906346283
12932741 1 18334011679390375101
12932764 1 17603867771804659685
14390081 3 17603585235812920909
23552423 10 18410578349096855759
23552449 11 18113606881026247696
24536 1 18270673182285066413
29004967 10 17918269848659086625
3248919 1 18343012281707282981
5084963 1 18131352960175514005
5460574 1 9439406826249247053

> <PUBCHEM_SHAPE_MULTIPOLES>
140.03
3.93
1.09
0.9
2.2
0.07
-0.25
-0.58
0.25
-0.16
0.13
-0.45
-0.11
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
247.196

> <PUBCHEM_SHAPE_VOLUME>
91.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$