12303036
  -OEChem-04182407433D

 24 26  0     1  0  0  0  0  0999 V2000
    0.3160    2.4752   -1.3408 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -2.8461   -0.1589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -0.7672   -2.3584 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2803   -0.2489   -2.2131 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142    2.2622    0.5685 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2950   -0.9359   -0.0577 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    2.3134    1.0804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -0.9908    1.8098 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723    0.6784    0.5750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4085   -0.8396    0.9047 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5115    1.0190   -0.3927 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8860   -1.1492    0.0859 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7632   -0.2887   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    0.7437    0.0794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7173   -1.5721    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747   -0.4757    0.7299 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7425    0.9569    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -0.3346    0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    1.2574    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113   -0.9438    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    0.7119   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257   -2.0422   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -2.3743    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926   -0.2925    1.7893 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>
12303036

> <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>
00BBBABC00000001

> <PUBCHEM_MMFF94_ENERGY>
85.6684

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.205

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18196939868086087175
10948715 1 17844248647023539640
11578080 2 17241587499288344396
12011746 2 18261949751756896984
12423570 1 15535515756601751810
12633257 1 18192700147028483808
13134695 92 17750216132125593631
13140716 1 18262233322535477233
14142880 1 16763348581573410944
14178342 30 18339924788700420899
14181834 199 17240495679698873982
144361 1 18056509242227319789
14817 1 11970779633333409798
15375462 478 18341599447698640201
15775835 57 17701820105642673273
16945 1 18343302526632607459
1813 80 16734676252094840634
19765921 60 16809875288075662556
20559304 39 17967822694692603793
21501502 16 18335702710888479057
21524375 3 17773313646015738416
22112679 90 18042134175782356089
2334 1 18262246508374920619
23402539 116 18339059550469710675
23419403 2 17117185201804497022
23526113 38 17843155608275657862
23557571 272 17917716794922238681
23559900 14 18410020961004757078
2748010 2 18336270131813002608
3286 77 18261100868323690443
5845 1 16878485895891043948
7364860 26 18341899575576126458

> <PUBCHEM_SHAPE_MULTIPOLES>
385.39
4.87
2.64
1.87
3.72
0.6
1.07
-0.13
-1.67
-0.4
-0.12
-1.23
-0.15
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
766.947

> <PUBCHEM_SHAPE_VOLUME>
226.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$