20377074
  -OEChem-04252400243D

 23 24  0     1  0  0  0  0  0999 V2000
    0.8940    1.4240   -1.8982 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    0.1034    1.8654 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    2.7204    0.8391 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    1.5734   -1.2401 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990   -1.6890   -2.4615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -2.5182   -0.1067 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -1.1762    2.0618 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9574    1.0712   -0.1419 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0639    0.5038   -0.6600 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9246    0.2141    0.6180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4916   -0.0266    0.8637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1939    1.1998   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -0.1970    1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664   -0.8061   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -1.1278   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269   -0.8287    0.4645 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1063   -0.4405   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    1.1477    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -1.2257    2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226    0.4700    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039   -1.7881    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8772   -1.2199   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -0.3816   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20377074

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
7
18
8
11
3
17
9
16
10
4
19
6
14
2
13
12
15
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.29
11 0.43
12 0.58
16 0.29
17 0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.14
6 -0.14
7 -0.29
8 -0.29
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
7 9 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0136EDF200000001

> <PUBCHEM_MMFF94_ENERGY>
70.8156

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17676765362302793121
10948715 1 17752755849520122245
11578080 2 18193250083173377917
12173636 292 17418104221297975496
12423570 1 16543277004673993533
13024252 1 17530683216591399905
13214271 11 17603867793305915412
13538477 17 18335409128652012546
14142880 1 17530954800559433428
14787075 74 17974580392178857992
14817 1 14729439167499748550
15490181 8 17912927179815103917
15852999 172 18057316198068723831
16945 1 18268986501298748243
20525323 117 17603579742644402416
22112679 90 18124901167899204307
22344851 12 17761255310589088949
23419403 2 13514806765277530769
23559900 14 18271799078598470810
2748010 2 17844788455708870865
369184 2 17241042102834080072
81228 2 17344603041370234102

> <PUBCHEM_SHAPE_MULTIPOLES>
364.81
4.61
2.35
2.19
3.51
0.31
-0.26
-0.15
1.15
-1.21
-0.37
-0.06
-0.43
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.767

> <PUBCHEM_SHAPE_VOLUME>
222.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$