64791
  -OEChem-04242414303D

 17 18  0     0  0  0  0  0  0999 V2000
   -3.4863   -0.6521   -0.0032 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    1.2415    0.0007 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.8815   -1.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232    1.8840    1.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -2.6020    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884   -0.3472    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560    0.6377   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -0.7592    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294   -1.4017    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    1.4217   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -1.4193    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    0.7609   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -0.6457   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403    2.5041   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -2.5021    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416    1.3372   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536   -1.1361   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64791

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.09
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 1.45
3 -0.65
4 -0.65
5 -0.57
6 -0.46
7 -0.01
8 0.09
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 2 6 7 8 9 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000FD1700000001

> <PUBCHEM_MMFF94_ENERGY>
22.837

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.456

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338797934851980070
11132069 177 18342169024607413483
11206711 2 18336266743089061726
12382932 28 18197216068864051146
12423570 1 15306988380643586845
12524768 44 18339367473269714606
14614273 12 18335131029488142972
14617773 55 17988649562468165329
15775835 57 18189060802189754516
16945 1 18338517542328327808
17844478 74 18186524319259014639
193761 8 17906453225581516615
20510252 161 18272932704497553016
20588541 1 18339080517977862303
21040471 1 18338797806435438880
21501502 16 18339085891108433240
2334 1 17834396000821215794
23402539 116 18271232889485477503
23552423 10 18116995700780997830
23559900 14 18199761246322588686
2748010 2 18194118517122986870
353137 74 18336256899082054139
5084963 1 18335702710972783840
5255222 1 18339071700510249904
528886 8 18267017443646099810

> <PUBCHEM_SHAPE_MULTIPOLES>
254.74
4.42
2.25
0.8
0.41
0.19
0
0.52
-0.01
0.5
0
0.25
-0.36
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.124

> <PUBCHEM_SHAPE_VOLUME>
149.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$