23275328
  -OEChem-04192401193D

 24 26  0     1  0  0  0  0  0999 V2000
   -1.3078   -1.4058    2.4448 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    2.3685   -1.5996 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879    2.0349    1.8753 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    0.3656    0.4216 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -2.3001    0.2588 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4100    1.6689    0.9194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1004   -0.4559   -0.9018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -2.9349   -0.4723 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   -0.6206   -2.9646 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5567    0.1010    1.0337 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4867    1.1501   -0.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8757   -0.5464    0.9817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9654    0.9956   -0.6666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7607    0.7159    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -0.6367    0.8761 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6814    0.8408   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    0.3026   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -1.2780   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -0.3655   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    0.6633    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    2.1565    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -0.7403    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    0.0831   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    1.7337   -1.5766 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 17  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
 16 24  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23275328

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
8
4
2
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
12 0.43
13 0.43
14 0.58
15 0.29
17 0.58
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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
0163274000000001

> <PUBCHEM_MMFF94_ENERGY>
94.5561

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.24

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18339083692227635195
10948715 1 17917157108463603537
12173636 292 17989207027527108720
12403814 3 15430035495422347244
12423570 1 16266865184319336323
12592029 89 17701556016609427471
13024252 1 15936412251458792881
13140716 1 17823706467182343536
13299463 15 17899112069705099590
14142880 1 18116994592315880320
144361 1 17316741472409024926
14817 1 13175372261611792555
15309172 13 18340217271324954505
15852999 172 17388783549151982114
15881359 60 18193818371833756547
16945 1 18191560082203044509
18981168 100 15358536307632018686
20511035 2 17389651999949897672
20645476 183 17560526083898889520
21524375 3 17680970912590515396
22344851 12 9575300137229846937
2334 1 17536890127366087540
23419403 2 16821119710019720149
23557571 272 18125722529066024938
23559900 14 18202284728275929472
2748010 2 17605831409076952012
5845 1 12205869345446347695
598444 67 17536051964334684683
81228 2 18189055454844591041

> <PUBCHEM_SHAPE_MULTIPOLES>
407.84
4.75
2.55
2.23
4.22
0.71
0.53
-0.79
-0.05
-0.68
-0.07
-1.34
0.03
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.957

> <PUBCHEM_SHAPE_VOLUME>
239.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$