22833294
  -OEChem-04262417323D

 26 27  0     1  0  0  0  0  0999 V2000
    0.7493    2.6187   -1.0978 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -2.6871   -1.1830 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    0.3835   -2.4762 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    2.0945    0.1109 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    1.7179    2.2241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -1.3833    2.2376 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567   -0.8555    0.3347 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3958    1.0057   -0.4445 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7278    0.2443    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -1.1521   -0.4731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1098   -0.0198   -1.5138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7915    0.9912    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -0.5509    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -1.1886    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230    0.6577    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    0.3886   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -2.2649    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548   -0.2537   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    1.7459    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    0.1979    2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    0.3036    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    1.4097   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -0.2777   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    0.1492   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -2.1724    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -3.2603    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  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
  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
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22833294

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.29
10 0.43
11 0.29
12 0.58
13 0.58
14 -0.28
17 -0.3
2 -0.29
25 0.15
26 0.15
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.29
8 0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 9 15 16 hydrophobe
7 8 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
015C688E00000001

> <PUBCHEM_MMFF94_ENERGY>
100.9471

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18265903462183728865
10948715 1 18264221209393478280
12423570 1 13218018963156943918
13024252 1 13767920273594465908
144361 1 18336281058273068298
14817 1 10085396493215015516
15557651 10 17410823332455032962
15881359 60 18043227210557303655
16945 1 18261684769349108099
19010151 120 17845111716654727467
20511035 2 18265343819402663114
21501502 16 18263371286820584099
22344851 12 9933202055391670103
2334 1 18338240362181834615
23419403 2 18050247545177111923
241688 4 18045225942233900400
2748010 2 18338804390172060390
5084963 1 17916046683387186328
54276843 12 18198084631715945828
5845 1 14146966891300980141

> <PUBCHEM_SHAPE_MULTIPOLES>
362.94
3.1
2.74
2.17
0.47
0.15
-0.2
0.05
0
-0.22
0.15
-0.61
-0.28
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.273

> <PUBCHEM_SHAPE_VOLUME>
219.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$