23274457
  -OEChem-04242407243D

 26 27  0     1  0  0  0  0  0999 V2000
    2.6140   -0.5803   -2.0805 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -1.3110    1.1221 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4450    2.3225    1.6419 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925   -2.0680    1.9935 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -2.7503   -0.8369 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    2.0067   -0.0559 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -0.9177   -0.1975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9193   -0.3126   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    1.2034   -0.8398 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9956   -0.1835   -1.4814 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4622   -0.3499    0.9179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7630    1.0792    0.4121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6139    1.1284   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930   -0.4186    1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187   -0.9954   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    2.1471   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -2.0039   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    2.0417   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   -0.3256   -2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -0.3565    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    1.2017    0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652   -0.2114    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.2656    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.7458   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -0.7328   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    3.1456   -0.8325 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 12  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 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23274457

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
9
16
5
3
12
15
10
8
4
11
14
2
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.29
10 0.29
11 0.29
12 0.29
13 -0.28
14 0.29
15 0.29
16 -0.01
2 -0.29
26 0.15
3 -0.29
4 -0.29
5 -0.29
6 -0.14
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
7 7 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
016323D900000001

> <PUBCHEM_MMFF94_ENERGY>
72.5166

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18126256822428078072
12326174 3 17544768183923727471
12423570 1 9141511841705319796
12716301 132 18269847436130814110
13024252 1 17609477351343825098
13538477 17 17531827786863600493
14761567 1 17532375468060812415
14817 1 10570869591976927143
15906896 17 18188221926737274539
16945 1 18125127525228347972
18721546 61 18336278889678691127
18981168 100 16773247304300670584
19010151 120 17476063000838972915
19930381 70 16471474969380211750
20082192 1 17774731951390437202
20511035 2 18260835868978586041
20645476 183 17387438768726142542
21501502 16 18340187670447526880
22344851 262 16556463073605365484
23419403 2 16773793684265177550
23493267 7 17755338640940832158
23526113 38 17698464142624932916
2748010 2 18267869573831736213
3250762 1 18130224955645376580
430814 3 16879378656266892309
44249140 249 17630611338760226637
53812653 217 18335999622156973615
54040823 5 17621009381404630823
54276843 12 16227457244275985496
68250623 7 18196626644779637768
81228 2 18263081175244961381

> <PUBCHEM_SHAPE_MULTIPOLES>
340.49
3.76
2.82
1.93
0.26
0.06
0.18
0.03
-0.14
-1.53
0.49
0.76
-0.56
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.296

> <PUBCHEM_SHAPE_VOLUME>
202.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$