12303039
  -OEChem-04262411473D

 24 26  0     1  0  0  0  0  0999 V2000
    0.3229   -2.4720   -1.3515 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    2.8453   -0.1546 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    0.7721   -2.2743 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    0.2970   -2.3060 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -2.2685    0.5750 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838    0.9307   -0.0310 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5939   -2.3183    1.0582 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    0.9839    1.7971 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -0.6830    0.5765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3921    0.8340    0.9102 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5223   -1.0193   -0.3989 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8982    1.1473    0.0859 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7689    0.2915   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -0.7474    0.0880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7029    1.5666    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588    0.4690    0.7466 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7580   -0.9597    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    0.3308    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -1.2654    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    0.9346    1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034   -0.7260   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738    2.3549    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    2.0653   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711    0.2815    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  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 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  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 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12303039

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.29
11 0.43
12 0.43
13 0.58
14 0.29
16 0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 9 10 14 15 16 rings
7 9 10 11 12 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00BBBABF00000001

> <PUBCHEM_MMFF94_ENERGY>
87.261

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.205

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18271798034188156203
10948715 1 17346587616771345232
11578080 2 17968647229635086692
12011746 2 18270677541877286422
12423570 1 17531243916171946620
13134695 92 18189603969502757077
13140716 1 18272092686441243699
14115302 16 18261963946724037083
14142880 1 16766708564849066712
14181834 199 17897186640108211095
144361 1 18044406939215232343
14817 1 16896813951699132420
15852999 172 18340197514897528891
16945 1 18334013934010809185
17980427 23 18116142449566796957
1813 80 17023461924710326194
18186145 218 18201450117066831929
20511035 2 18271800246154407259
20559304 39 18261683639730407425
21524375 3 17766008576459933608
2334 1 18127136500903319865
23402539 116 18053646007049201097
23419403 2 17756401808565801310
23557571 272 17916873542338921411
23559900 14 18271255949444269638
2748010 2 18129676316796993115
5845 1 8181999225497036423
74978 22 18410022035110467473

> <PUBCHEM_SHAPE_MULTIPOLES>
385.39
4.86
2.64
1.87
3.63
0.61
-1.09
-0.12
1.73
-0.42
0.12
-1.21
-0.15
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.243

> <PUBCHEM_SHAPE_VOLUME>
225.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$