3161251
  -OEChem-06192423183D

 18 18  0     0  0  0  0  0  0999 V2000
   -2.5968    0.9980   -1.0509 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2947    2.0044    0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -1.8994    0.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -0.3693    0.1241 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -0.6402   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -1.3884   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173    0.7262    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    0.9183    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237   -0.7391    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    0.3895    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -0.5394   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   -1.1357   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994   -2.1886   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -1.8161    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    1.5108   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.7390    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877    1.1835    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -0.0153    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3161251

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
7
1
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.29
10 0.35
2 -0.57
3 -0.57
4 -0.42
6 0.3
7 0.06
8 0.57
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
5 4 5 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>
2

> <PUBCHEM_CONFORMER_ID>
00303CA300000002

> <PUBCHEM_MMFF94_ENERGY>
15.9786

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18265899248805039503
12423570 1 15025018671045298800
15310529 11 17023196993382948626
16945 1 18339648823971597688
17844478 74 17896058623194077857
19973954 147 18266744760409304761
20653085 51 16734415732051921028
21040471 1 18335981995341950850
23402655 69 18341881953947907381
23552423 10 18261965136340346238
2748010 2 18341056323440896542
29004967 10 18271252702485942994
5084963 1 17984147229544943146

> <PUBCHEM_SHAPE_MULTIPOLES>
190.95
3.65
1.77
0.81
0.47
0.1
-0.13
-0.37
-0.84
0.13
0.14
0.28
-0.11
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
374.07

> <PUBCHEM_SHAPE_VOLUME>
116.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
