222462
  -OEChem-12282221323D

 21 21  0     0  0  0  0  0  0999 V2000
    0.8234   -0.9918    0.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -0.1737    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    0.0049    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    1.2707    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -0.3451   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -1.0843    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567    1.4064   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    0.2544   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    0.3445   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395   -0.6859   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -1.0451    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    0.6865    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    2.1571    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268    0.5299   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415   -0.4733   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012   -1.2240   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -2.0978    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927    2.3929   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    1.3432   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002   -0.4979   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253   -1.7157   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
222462

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
11
10
7
2
4
5
3
6
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.3
13 0.15
17 0.15
18 0.15
19 0.15
2 0.14
20 0.15
21 0.15
3 -0.14
4 -0.15
6 0.16
7 -0.15
8 0.34
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 5 hydrophobe
6 1 3 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000364FE00000001

> <PUBCHEM_MMFF94_ENERGY>
20.803

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342742931043356374
11062470 55 14273738455832362046
11206711 2 18334295323130696925
11401426 45 18412254038992617373
12032990 46 18409457998050493155
12897270 3 18335137592087141397
13690532 89 18410291414963653590
14128692 85 18059570351698280903
14325111 11 18410578374824480920
14911166 2 18335137604903523663
14993402 34 18343020016516102454
16945 1 18408610270285014960
19026448 4 15864077589043592320
193761 8 17688591554657169323
20201158 50 18408324380071595251
20653085 51 15430046469069083053
21293036 1 18333730242799273245
23402539 116 18272644619644996068
23402655 69 18265316328214093149
23552423 10 18044102250246540586
2748010 2 18048886487041562826
369184 2 15267062506478274490
5084963 1 18344148089750295264

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
5.44
1.26
0.73
0.34
0.23
-0.06
-1.27
-1.06
0.16
0.04
-0.34
-0.03
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.968

> <PUBCHEM_SHAPE_VOLUME>
116.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$