54203683
  -OEChem-04262410093D

 24 26  0     1  0  0  0  0  0999 V2000
    0.6757    0.7873   -2.2346 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    2.0745    0.6903 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    1.5377    1.9533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    2.8712   -0.5025 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -2.5246   -0.8283 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   -1.7535    1.8502 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763    0.3625   -1.8564 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    0.5374    0.8300 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    0.4853   -0.4498 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9750    0.4939    0.2045 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2059   -1.0134   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -1.5682    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -0.5373    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351   -0.2741   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    1.2165    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -1.7131   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -1.1970    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972    0.2148   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846   -0.3211    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -0.8441    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -0.2520   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    0.1109   -1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -2.4279   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -2.0391   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54203683

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.29
10 0.29
11 -0.28
12 -0.28
13 0.14
15 0.58
16 0.14
17 0.72
18 0.58
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.29
8 -0.29
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 9 11 15 17 18 rings
7 9 10 11 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
033B152300000001

> <PUBCHEM_MMFF94_ENERGY>
136.4396

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.196

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18059012907486790136
10948715 1 18201724010650681737
12382932 28 18261955266241730321
12423570 1 17531248421592718253
12491281 212 18343022207081201171
12524768 44 18409444791009980238
13132413 78 18125448750349241049
13140716 1 18410290354301813298
13172582 1 17967531259581173527
144361 1 18041853804633196598
15775835 57 18122358881935482409
15852999 172 17972007440021346727
15881359 60 17748821934370463965
16945 1 18338782417103569134
19868273 325 18338801233381731655
20511035 2 18263663851571788007
20525323 117 18193275414874048499
21501502 16 18270394005179136738
22344851 262 17967818270638860068
22802520 49 18340499906074937546
2334 1 18194117649449870170
23388829 49 17837204149175927351
23419403 2 16742258861978051691
23493267 7 16226610650202479892
23559900 14 18341617006538003990
238 59 16238399416291889925
2748010 2 18266458896102527182
5084963 1 18119823416732513763
54276843 12 18115605733273275231
5845 1 12658356236181455805
81228 2 18334010592647753953

> <PUBCHEM_SHAPE_MULTIPOLES>
385.39
4.11
2.66
1.83
0.19
0.31
-0.11
-0.22
-0.1
-0.38
0.11
-0.51
0.21
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
764.841

> <PUBCHEM_SHAPE_VOLUME>
229.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$