0003
  -OEChem-01041805053D

 17 17  0     0  0  0  0  0  0999 V2000
    3.8519    0.0776   -0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729    1.4507    0.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693   -0.5900   -0.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -2.2234    0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    0.2078   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -1.0153    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762    1.3898   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -1.0562    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    1.3488   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314    0.1258   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124    0.2845   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081    2.3573   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -2.0104    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    2.2774   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.2233    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -3.1005    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5529    1.4945    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66646

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 0.18
11 0.63
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
17 0.5
2 -0.65
3 -0.57
4 -0.9
5 0.09
6 0.1
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 11 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0001045600000001

> <PUBCHEM_MMFF94_ENERGY>
40.6438

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18410018744986365366
13380535 76 18411135844568736422
14325111 11 18411419492671973452
14993402 34 18334855026236217020
15775835 57 18340210687103393649
16945 1 18410015467783646866
193761 8 17833271204768265620
20871998 184 18200599236141497174
21040471 1 18410013264391635936
23235685 24 18411132524479531500
23402539 116 18271514381684119007
23402655 69 18194663897003946037
23463225 33 18262233318651738714
23552423 10 18191870019922991239
23559900 14 18341900693475405308
2748010 2 17975691697622967268
5084963 1 18272930539812767545
528886 8 18410288073547526321
63268167 104 18339923697367446121

> <PUBCHEM_SHAPE_MULTIPOLES>
211.52
4.52
1.72
0.63
1.62
0.39
0
-0.51
0.06
-0.45
-0.1
-0.03
-0.02
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.928

> <PUBCHEM_SHAPE_VOLUME>
122.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$