22817279
  -OEChem-05142407223D

 31 32  0     1  0  0  0  0  0999 V2000
    0.3178    1.9529    0.0543 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -2.3494   -0.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    1.4568    0.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -1.3033   -0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -1.3461    1.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -0.5703    0.4621 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023    0.4782    1.0673 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9315   -0.3428    0.6544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2469   -0.1878   -0.3703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4159    1.3418   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -1.3474    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    0.2180   -0.3433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2871    1.7929    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    1.9521   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -0.9990    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -0.7467   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    0.5818    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -0.7566    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -0.4783   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    0.4206   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829    2.8844    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314    1.4945    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547    1.3640    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938    3.0454   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    1.6935   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490    1.5863   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265   -0.9263    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274   -1.7099   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.3250   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594    1.7960   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969   -1.8359   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22817279

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
7
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.23
11 0.58
12 0.28
15 0.66
2 -0.57
3 -0.68
30 0.4
31 0.5
4 -0.65
5 -0.57
6 -0.59
7 0.44
8 0.05
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 10 13 14 hydrophobe
3 4 5 15 anion
7 1 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
015C29FF00000001

> <PUBCHEM_MMFF94_ENERGY>
44.2185

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18265891368041548754
11132069 177 18408323297782106392
11206711 2 18335695048693034317
12138202 97 18117267069583506213
12423570 1 12535080766022014331
12524768 44 18122062005290158365
12932764 1 17968098556257951784
13140716 1 18411416168578484856
13296908 3 18202281394816883240
13299463 15 18412258424085602817
13380535 21 18196663903515357651
13380535 239 18411702041179440415
14614273 12 18261386715730050189
15775835 57 17968662597175361700
15852999 172 17689953948443229201
16945 1 17749108923995589848
17357779 13 18338783633075141055
17844478 74 18336554905340472986
18186145 218 18342177726870590004
19868273 325 18409446994339031917
20525323 117 18410013221494626201
21061003 4 18201443600799343921
21501502 16 18266736891934493915
22802520 49 18199192793497474838
2334 1 18410571782112842258
23402539 116 18342448283934705566
23419403 2 14680952659051975839
23559900 14 18129943370207479694
2748010 2 18339910597907383144
3286 77 17203043096831742066
353137 74 18260543471831450504
528886 8 18341049597495841376
81228 2 18261110738780989753

> <PUBCHEM_SHAPE_MULTIPOLES>
304.66
5.35
2.28
1.11
3.41
0.12
-0.07
-0.43
-0.82
-0.92
-0.26
-0.57
0.17
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.351

> <PUBCHEM_SHAPE_VOLUME>
180.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$