13661
  -OEChem-04262419443D

 20 20  0     0  0  0  0  0  0999 V2000
    1.6844   -0.8762   -0.2010 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -2.3171    0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735   -0.5784   -1.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    0.0341    0.8844 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.2646    1.4501    0.5934 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1329    2.5090    0.3835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -0.4608   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155    0.2019    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188    0.5611   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -1.1514    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    0.8926   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -0.8201    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626    0.5552    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180    1.1157   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769   -1.9451    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    1.6900   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -1.3654    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641    0.3713    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219    1.6166   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316   -0.0406   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  CHG  2   4  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
13661

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.85
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.65
3 -0.65
4 -0.15
5 1.1
6 -0.49
7 -0.01
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 donor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000355D00000001

> <PUBCHEM_MMFF94_ENERGY>
23.6377

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.322

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17531251673104279835
11031198 65 17632579395844003857
12326174 3 17989207002063221126
12524768 44 18260544532830803871
12696612 119 18115584988518289332
12932764 1 18411144606333461023
15219456 202 18410014372419280521
15775835 57 18113335327576854872
16945 1 18410293575664369943
18186145 218 18200596895821761217
20201158 50 18410007715209493690
20645464 45 18334852844371699065
20645476 183 15841263835385615301
21501502 16 18267010829322571915
21524375 3 17913480526722941200
21947302 44 18341892995628050792
22096605 113 18272080647658273641
23388829 49 17542504285403648527
2748010 2 18041573515410727731
3248919 1 17060053718732146671
3286 77 18263922146768114847
369184 2 18260257564691122451
5084963 1 17677900019732328983
53812653 166 18334019388582293132
7364860 26 18410292471842184454

> <PUBCHEM_SHAPE_MULTIPOLES>
244.7
5.14
1.85
1.06
3.15
0.4
0.21
1.08
-0.5
-1.55
-0.34
-0.33
0.02
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
492.383

> <PUBCHEM_SHAPE_VOLUME>
142.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$