5561
  -OEChem-04192406183D

 22 21  0     0  0  0  0  0  0999 V2000
   -1.5430    3.6799   -0.2262 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9692   -0.5109   -0.2310 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402   -3.1630   -0.2239 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -0.0033    0.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015    1.0447   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    0.2515   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -1.3159   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    2.4007    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -0.8246    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -1.5590    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061    0.9211    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    1.0483   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    1.1929    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    0.3007   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -2.1203    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980   -1.4058   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    2.4375    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338    2.7076   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -0.8593    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857   -1.8210   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575   -1.5202    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089   -0.8771   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5561

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
11
7
9
14
12
8
6
10
15
13
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.29
10 0.29
2 -0.29
3 -0.29
4 -0.81
5 0.27
6 0.27
7 0.27
8 0.29
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 4 cation

> <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>
000015B900000001

> <PUBCHEM_MMFF94_ENERGY>
14.1624

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17329429441524997676
19021347 4 18050286964149583929
20645477 70 17545870994504222591
20671657 53 18124880315590947863
20711985 344 18337098008345133922
20871998 184 18273498970366219262
20871998 22 18196652023857635874
21040471 1 18050568435163714608
21426921 1 18410578366804187158
21499 59 17759799247703470188
21524375 3 17623275079563426996
23530152 11 17834394523236122709
2748010 2 18197201753653475348
58734987 43 17978231882968470798
7364860 26 17547574137608614483
81228 2 18410856546760162721
81539 233 17398110452513295885

> <PUBCHEM_SHAPE_MULTIPOLES>
206.42
4.43
4.38
0.68
5.54
2.83
-0.01
-2.84
-0.32
-5.51
-0.31
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
348.458

> <PUBCHEM_SHAPE_VOLUME>
140.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$