50935423
  -OEChem-05082400243D

 26 27  0     1  0  0  0  0  0999 V2000
   -1.7716    3.0120    0.0223 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    0.5537   -0.1954 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -0.6251    1.9118 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    1.9034    1.3602 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -0.7827    1.3119 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    1.1491   -1.1722 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   -3.7472   -0.1265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    1.0878   -0.7036 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0136   -0.0540   -0.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3079   -0.6958   -0.7579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8188    0.3634   -1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225    1.4261    0.3834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9856    0.1923    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -1.2216   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321    0.1799    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -0.2399   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -2.5013    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    1.9693   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628   -1.4403   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630   -0.0571   -2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    0.9895   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114    1.5457    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -0.1152    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -0.2664   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337   -1.1701   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -2.8747    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 14 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50935423

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.29
10 0.14
12 0.29
13 0.58
14 -0.28
15 0.58
16 0.29
17 -0.01
2 -0.29
26 0.15
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
7 8 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0309367F00000001

> <PUBCHEM_MMFF94_ENERGY>
84.5998

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 16877950472229717000
11578080 2 16958685558158244829
11680611 10 17975127952863518162
12423570 1 13110131785489241781
13140716 1 18340761632944709907
13538477 17 18261672692053935590
14142880 1 17122226939069771233
14787075 74 17486475273476176787
14817 1 13386995470926369342
15076042 46 18259987054560196768
15309172 13 18338249214167486451
15490181 7 18200865176236900117
15490181 8 18044666299563552213
15557651 10 17844553065789359401
15775835 57 18131059416303836984
15852999 172 17679563576714627903
15881359 60 17097461354560751795
16945 1 17560810921882491733
18981168 100 16771556324489834872
20511035 2 17823397341226851322
20645476 183 18188213194688687574
21501502 16 17978234855249318069
22112679 90 17472447785221933047
22344851 341 17909849634068770918
22802520 49 17843979262849233108
2334 1 18125152990347869911
23419403 2 14434831009995592868
23493267 7 17676501535399390833
23526113 38 17631476526079278086
23557571 272 17981331406716715404
23558518 356 17829892036559501225
23559900 14 17975416819710728919
2748010 2 17840868791340049652
305870 269 18053648188497026626
5084963 1 17775573013398145053
54276843 12 17679613243373638276
568465 68 18339933601641288802
7364860 26 17838327480782212103
81228 2 17981888858510883835

> <PUBCHEM_SHAPE_MULTIPOLES>
362.94
4.38
3.11
1.59
0.72
1.86
-0.23
-1.42
-0.44
-1.12
-0.11
0.46
-0.15
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.92

> <PUBCHEM_SHAPE_VOLUME>
215.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$