53393631
  -OEChem-05112423333D

 24 26  0     1  0  0  0  0  0999 V2000
    1.3138   -2.7664    0.5887 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    2.2114   -1.8367 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.4703   -1.2483 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7509   -1.2140   -2.5102 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530   -2.4323   -1.0773 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    2.4147   -0.9454 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224    0.0588    1.6316 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -0.4436    2.7805 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    2.6562    1.3598 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650   -0.6988    0.4817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6915    0.5021   -0.4967 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9318   -1.0909    0.3247 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7772    0.9564   -0.6474 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4246   -0.4451   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -1.3694    0.3371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9190    1.1536    0.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8584   -0.1054    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910   -0.0659    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    1.1489    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -0.3433    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222    0.1855   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -1.9848    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7061    1.6069    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -0.1964   -0.6608 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 14  1  0  0  0  0
  4 14  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 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53393631

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.29
12 0.43
13 0.43
14 0.58
15 0.29
16 0.29
17 0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.29
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 10 11 15 16 17 rings
7 10 11 12 13 14 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
032EB8DF00000001

> <PUBCHEM_MMFF94_ENERGY>
119.8104

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.201

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17460893794745637966
10948715 1 17629487663778487568
12423570 1 8924499110143842292
12716301 132 18265329500002797433
13132413 78 18261962838548524558
13140716 1 18265340684250591259
14142880 1 16403017524524578328
144361 1 18267888213768261039
14817 1 13021279421978068886
15852999 172 17772724166175676711
16945 1 18268974458242046707
18981168 100 16414344748784322187
20511035 2 17972310712373867999
20559304 39 17822300071709166953
20600515 1 17902508182325095220
21501502 16 17986963031494641142
21524375 3 17842261855466828664
22112679 90 17895184455409530104
2334 1 17903927991017326135
23419403 2 16025875891943140895
2748010 2 18048029680053123343
5337951 7 17632307747704889643
7364860 26 18059868297505585864
81228 2 18127967727626246043

> <PUBCHEM_SHAPE_MULTIPOLES>
407.84
4.53
2.85
2.28
3.24
0.31
-0.22
0.28
-1.27
-0.02
0.48
-1.27
-0.03
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
803.748

> <PUBCHEM_SHAPE_VOLUME>
241

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$