10848
  -OEChem-05072417423D

 22 21  0     0  0  0  0  0  0999 V2000
    3.4611   -1.5619   -0.1564 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404   -1.5907   -0.1576 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    0.4657    0.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    0.1582   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -0.6009   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    1.7479   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962   -1.1889    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217   -0.2876    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    2.8582    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748    0.8991    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.1547   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -1.5530    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -0.7482   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810    1.7350   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184    2.0351    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -1.2051    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -2.0295   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -0.1866    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    0.6023   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651    2.8138    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    2.8562   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    3.8300   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10848

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
11
15
10
8
16
9
6
14
2
3
17
18
12
13
5
4
19
20
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.29
2 -0.29
3 -0.81
4 0.27
5 0.27
6 0.27
7 0.29
8 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 3 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00002A6000000001

> <PUBCHEM_MMFF94_ENERGY>
11.0585

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17834113426201047757
18342897 69 18191864522739548290
19021347 4 17042040737224288192
20645477 70 18120926463873482503
20653091 64 18269845374794256625
20711978 78 18194667392537164197
20711985 327 18342745130061512623
20711985 344 18120644747612919763
20871998 184 18129095615617332126
20871998 22 18411979169754839754
21040471 1 17112414974670697269
23552423 10 18114468864051574598
23552449 1 18194960747398774376
7364860 26 18196935697741213169

> <PUBCHEM_SHAPE_MULTIPOLES>
183.97
4.84
2.71
0.67
0.47
2.27
0.01
-4.92
0.17
-0.5
0.01
0
-0.02
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
313.012

> <PUBCHEM_SHAPE_VOLUME>
125

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$