25091360
  -OEChem-04252411263D

 22 24  0     1  0  0  0  0  0999 V2000
   -2.6793   -2.1267    1.2812 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9373    1.0804    2.4680 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -2.1400   -1.5310 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.7337    0.0711 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618    2.2478   -1.6969 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    3.0698   -0.1356 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -0.8753    1.0062 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0869   -1.6813   -0.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8813   -0.2267   -0.5451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7582   -0.6401    0.9281 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5715    0.4557    0.8399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9929   -1.2544   -1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -1.2157   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740   -0.0847    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    1.1635   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    1.4939   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -1.4314    1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -2.7594   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -0.2562   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    0.1272    1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -0.8577   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -2.1310   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  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  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25091360

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.29
10 0.29
11 0.57
2 -0.29
3 -0.14
4 -0.14
5 -0.14
6 -0.14
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 7 8 11 13 14 rings
8 7 8 9 10 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
017EDD2000000001

> <PUBCHEM_MMFF94_ENERGY>
43.9067

> <PUBCHEM_FEATURE_SELFOVERLAP>
11.099

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18338253582085819076
12423570 1 10119559543487032463
12716301 132 18042667460697481113
13024252 1 16588302838654084370
13299463 15 18272922839047117212
141345 1 15795703169869337905
14142880 1 18128278743287850640
144361 1 17980177996805603596
14761567 1 17905893569578055990
14817 1 7841004815204699689
16945 1 18054536825788946075
17844478 74 18337686289978802018
20511035 2 17977343275577721066
22344851 12 13666930791739120077
22802520 49 18268998591958695070
2334 1 18411699872389741294
23419403 2 18202562852154815203
23493267 7 18114450176707028656
23526113 38 18339914935681498543
23559900 14 18049444739351412542
2748010 2 18341330002909598790
353137 74 17761201120733722308
430814 3 16083920364792882887
5084963 1 17841980388958401554
528886 8 17690570009999318496
81228 2 17968957326442000011
9999458 23 17342678960598993107

> <PUBCHEM_SHAPE_MULTIPOLES>
340.49
3.52
2.96
1.81
0.99
1.14
0.54
-0.92
-0.47
-0.38
-0.75
-0.16
0.1
1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.916

> <PUBCHEM_SHAPE_VOLUME>
190.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$