57365610
  -OEChem-07212422523D

 15 15  0     0  0  0  0  0  0999 V2000
   -0.4063   -2.6530   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    0.0948   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    1.7055   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568    0.6778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    0.0187    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397   -0.9826    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    1.3354    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    0.7048   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -0.2599    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834    2.1736    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -1.3938   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -1.3121    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    1.0236   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    0.8788   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  3  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57365610

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 0.3
11 0.15
12 0.15
13 0.06
14 0.15
15 0.4
2 -0.34
3 -0.62
4 -0.51
5 0.09
6 0.18
7 0.16
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 anion
1 3 acceptor
1 4 acceptor
6 3 5 6 7 8 9 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
036B546A00000001

> <PUBCHEM_MMFF94_ENERGY>
23.6168

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18413103987482833250
13024252 1 14490187219775735957
14325111 11 18410575042003653728
16945 1 18410574032469944421
193761 8 17617941774016752641
20645464 45 18131071536901941212
20871998 184 18199757018703274998
21040471 1 18410573963729407655
23235685 24 18410006607377079893
23402539 116 18270669961223118631
23552423 10 18049722919275206567
241688 4 16105572841331346099
2748010 2 18337959961100013359
369184 2 18412542119629081272
5084963 1 18131349713106443841
6333449 129 18412823611806727584

> <PUBCHEM_SHAPE_MULTIPOLES>
191.83
3.9
2.08
0.59
3.61
1.27
0
-0.99
0
-0.85
0
-0.05
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.829

> <PUBCHEM_SHAPE_VOLUME>
113

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
