23350312
  -OEChem-05102422533D

 22 24  0     1  0  0  0  0  0999 V2000
    2.4025    2.2761    1.5025 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -1.0685    2.4606 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131    1.9549   -1.5970 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -0.7759    0.3223 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -2.1361   -1.5984 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -3.0443   -0.2752 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1350    0.8803    0.8211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1493    1.3947   -0.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0231    0.3209   -0.4079 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6454    0.7376    1.0088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5918   -0.4877    0.7980 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2797    1.4032   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    1.0993   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655    0.0058    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -1.0917   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -1.4686   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    1.5539    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303    2.4933   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    0.3389   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203   -0.0002    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    1.1218   -2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    2.3837   -1.1855 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>
23350312

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <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>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
01644C2800000001

> <PUBCHEM_MMFF94_ENERGY>
80.8747

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.884

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8710046608075885890
12524768 44 17899152764746815973
12716301 132 17531257110306380993
13024252 1 16448640715805322688
13299463 15 17973748898978373615
13538477 17 16516807146413071424
141345 1 11989488055417938994
144361 1 18047774859263662914
14614273 12 17983574392608604190
14761567 1 17832430791168867751
14817 1 12260430324862096018
15852999 172 18127948975276259648
16945 1 17973420368302986000
19765921 60 16486124179260225744
19930374 2 17981024625133157694
20511035 2 18114169818268730168
21339142 36 17983028747273805398
22344851 262 17980193415785610683
22344851 341 18042674023328245129
22802520 49 18045788888145594397
2334 1 18335420162307003365
23388829 49 16032657254335134296
23419403 2 18340758244194459628
23526113 38 18127119771836923012
23559900 14 17973446495518099118
2748010 2 18335419041304682453
430814 3 13913763782032187724
4340502 62 17630332071961449123
5084963 1 18260835886179619337
5255222 1 18125747778946844382
5845 1 11056062860597666354

> <PUBCHEM_SHAPE_MULTIPOLES>
340.49
3.71
2.86
1.84
1.54
1.07
0.61
-0.76
-0.66
-0.67
-0.57
-0.15
-0.11
1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.216

> <PUBCHEM_SHAPE_VOLUME>
193.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$